#------------------------------------------------------------------------------
#$Date: 2024-08-07 01:08:12 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294009 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023186.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023186
loop_
_publ_author_name
'Heiser, Christian'
'Merzweiler, Kurt'
_publ_section_title
;
Two chromium(II) acetate complexes with N-heterocyclic carbene (NHC)
coligands.
;
_journal_issue 'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 811
_journal_page_last 815
_journal_paper_doi 10.1107/S2056989024005796
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '{Cr2 (C2 H3 O2)4 (C21 H24 N2)2]'
_chemical_formula_moiety 'C50 H60 Cr2 N4 O8'
_chemical_formula_sum 'C50 H60 Cr2 N4 O8'
_chemical_formula_weight 949.02
_chemical_name_systematic
Tetrakis(\m-acetato-\k^2^O:O')bis{[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene-\kC^2^]chromium(II)},
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha 68.949(5)
_cell_angle_beta 83.891(5)
_cell_angle_gamma 71.508(5)
_cell_formula_units_Z 1
_cell_length_a 8.3679(5)
_cell_length_b 11.6127(8)
_cell_length_c 13.8355(9)
_cell_measurement_reflns_used 4925
_cell_measurement_temperature 170
_cell_measurement_theta_max 29.23
_cell_measurement_theta_min 1.97
_cell_volume 1189.90(14)
_computing_cell_refinement
;
X-Area Recipe (Stoe & Cie, 2015)
;
_computing_data_collection
;
X-Area WinXpose (Stoe & Cie, 2015)
;
_computing_data_reduction
;
X-Area (Stoe & Cie, 2015)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
DIAMOND (Brandenburg, 2019)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 170
_diffrn_detector 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device '2-circle diffractometer'
_diffrn_measurement_device_type 'Stoe IPDS 2T'
_diffrn_measurement_method 'rotation method, \w scans'
_diffrn_radiation_monochromator 'plane graphite'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0705
_diffrn_reflns_av_unetI/netI 0.0723
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 16
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 8474
_diffrn_reflns_theta_full 24.999
_diffrn_reflns_theta_max 24.999
_diffrn_reflns_theta_min 2.055
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current 30
_diffrn_source_power 1.500
_diffrn_source_voltage 50
_exptl_absorpt_coefficient_mu 0.514
_exptl_absorpt_correction_T_max 0.9632
_exptl_absorpt_correction_T_min 0.8444
_exptl_absorpt_correction_type numerical
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2015)
;
_exptl_crystal_colour 'clear violet'
_exptl_crystal_density_diffrn 1.324
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description plate
_exptl_crystal_F_000 500
_exptl_crystal_size_max 0.404
_exptl_crystal_size_mid 0.24
_exptl_crystal_size_min 0.072
_refine_diff_density_max 0.500
_refine_diff_density_min -0.512
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.913
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 297
_refine_ls_number_reflns 4174
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.913
_refine_ls_R_factor_all 0.0656
_refine_ls_R_factor_gt 0.0418
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0639P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1049
_refine_ls_wR_factor_ref 0.1116
_reflns_number_gt 2894
_reflns_number_total 4174
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file jq2035.cif
_cod_data_source_block 2
_cod_depositor_comments
'Adding full bibliography for 2023185--2023186.cif.'
_cod_database_code 2023186
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.819
_shelx_estimated_absorpt_t_max 0.964
_shelx_hkl_file
;
2 0 0 619.82 3.32 0
3 0 0 1117.31 4.81 0
4 0 0 933.87 5.39 0
4 0 0 973.27 8.89 0
5 0 0 27.85 3.67 0
5 0 0 26.76 5.62 0
6 0 0 15.50 4.39 0
6 0 0 9.78 8.91 0
7 0 0 60.20 10.31 0
7 0 0 60.93 8.09 0
7 0 0 66.30 5.02 0
8 0 0 55.18 9.54 0
8 0 0 52.49 5.57 0
8 0 0 52.87 12.87 0
9 0 0 110.91 14.90 0
9 0 0 112.10 11.26 0
10 0 0 5.89 16.35 0
10 0 0 9.14 13.01 0
10 -1 0 -0.01 14.88 0
10 -1 0 10.30 18.54 0
9 -1 0 97.22 14.12 0
9 -1 0 81.17 16.44 0
8 -1 0 17.20 9.70 0
7 -1 0 16.90 8.61 0
6 -1 0 4.65 6.79 0
5 -1 0 -4.46 5.88 0
5 -1 0 1.94 3.24 0
4 -1 0 115.65 3.14 0
4 -1 0 111.15 5.36 0
3 -1 0 1545.99 8.42 0
3 -1 0 1520.13 5.13 0
-2 1 0 342.22 2.48 0
2 -1 0 355.78 4.25 0
1 -1 0 425.20 3.19 0
-1 1 0 460.94 3.36 0
0 1 0 1509.81 3.90 0
1 1 0 5534.16 7.43 0
2 1 0 348.81 4.44 0
3 1 0 1076.29 7.12 0
4 1 0 980.26 8.50 0
5 1 0 79.30 3.42 0
5 1 0 78.17 5.80 0
6 1 0 71.35 3.98 0
6 1 0 66.09 8.62 0
7 1 0 12.04 4.95 0
7 1 0 11.12 10.31 0
7 1 0 10.60 7.50 0
8 1 0 154.30 9.30 0
8 1 0 156.43 6.31 0
8 1 0 141.86 9.88 0
9 1 0 46.37 7.01 0
9 1 0 33.57 10.02 0
9 1 0 45.83 9.99 0
10 1 0 27.39 17.49 0
10 1 0 13.50 15.22 0
10 1 0 33.47 6.31 0
11 1 0 26.10 18.90 0
11 1 0 8.71 16.15 0
10 -2 0 9.07 19.97 0
10 -2 0 34.87 16.44 0
9 -2 0 17.17 12.52 0
8 -2 0 23.23 10.97 0
7 -2 0 4.74 8.68 0
6 -2 0 21.78 8.17 0
5 -2 0 154.76 9.71 0
4 -2 0 73.69 7.81 0
-3 2 0 1126.84 8.27 0
-3 2 0 1022.95 4.61 0
3 -2 0 1034.90 7.96 0
-2 2 0 46.40 5.07 0
-2 2 0 45.45 2.48 0
2 -2 0 41.30 3.92 0
1 -2 0 220.94 5.24 0
-1 2 0 244.74 4.09 0
0 2 0 259.62 3.84 0
1 2 0 322.30 3.78 0
2 2 0 722.60 5.77 0
-2 -2 0 747.51 5.67 0
-3 -2 0 340.30 4.21 0
3 2 0 335.32 4.28 0
4 2 0 111.23 5.65 0
5 2 0 3.36 7.37 0
6 2 0 20.01 5.72 0
7 2 0 25.48 9.21 0
7 2 0 31.20 6.52 0
8 2 0 6.24 6.97 0
8 2 0 3.78 8.09 0
8 2 0 8.65 8.12 0
9 2 0 70.19 7.40 0
9 2 0 55.86 9.87 0
9 2 0 74.68 9.65 0
10 2 0 31.12 13.07 0
10 2 0 27.52 8.06 0
10 2 0 42.04 16.81 0
11 2 0 -9.87 19.00 0
11 2 0 -10.12 20.32 0
11 2 0 4.84 7.62 0
9 -3 0 22.75 15.30 0
8 -3 0 32.21 12.98 0
7 -3 0 -2.81 9.70 0
6 -3 0 23.72 9.02 0
5 -3 0 323.85 11.65 0
4 -3 0 3.45 6.08 0
-4 3 0 8.74 2.91 0
3 -3 0 1055.75 8.80 0
-3 3 0 1130.82 5.80 0
-3 3 0 1217.97 10.46 0
-2 3 0 570.11 6.28 0
2 -3 0 485.79 6.09 0
1 -3 0 6.50 3.97 0
-1 3 0 7.44 3.42 0
0 -3 0 87.36 5.12 0
0 3 0 83.62 5.17 0
1 3 0 849.79 6.67 0
-2 -3 0 741.24 6.30 0
2 3 0 732.79 5.51 0
-3 -3 0 156.34 4.73 0
3 3 0 155.53 4.96 0
4 3 0 143.80 5.07 0
-4 -3 0 154.76 4.79 0
5 3 0 56.14 7.12 0
6 3 0 100.00 6.18 0
7 3 0 3.26 9.46 0
8 3 0 101.31 11.51 0
8 3 0 132.17 7.57 0
9 3 0 74.30 9.23 0
9 3 0 79.65 12.45 0
9 3 0 79.96 9.38 0
10 3 0 65.36 12.25 0
10 3 0 64.69 10.55 0
10 3 0 53.08 12.62 0
11 3 0 -3.01 14.49 0
11 3 0 11.57 10.78 0
11 3 0 3.17 19.36 0
9 -4 0 13.92 16.22 0
8 -4 0 -10.01 13.34 0
7 -4 0 12.55 14.64 0
6 -4 0 4.20 12.08 0
-5 4 0 224.25 3.84 0
5 -4 0 211.54 11.85 0
4 -4 0 124.69 7.44 0
-4 4 0 131.78 3.90 0
-4 4 0 155.86 9.90 0
3 -4 0 479.69 7.77 0
-3 4 0 573.98 8.08 0
2 -4 0 1.49 4.76 0
-2 4 0 4.28 6.52 0
1 -4 0 848.92 7.31 0
-1 4 0 1009.10 7.58 0
0 -4 0 26.11 5.45 0
0 4 0 42.30 5.36 0
1 4 0 1087.10 7.72 0
-2 -4 0 665.05 5.84 0
2 4 0 648.18 5.78 0
3 4 0 327.90 5.50 0
-3 -4 0 342.76 5.30 0
4 4 0 221.03 5.56 0
-4 -4 0 217.12 5.32 0
5 4 0 4.74 7.30 0
-5 -4 0 4.95 6.33 0
6 4 0 222.21 6.92 0
7 4 0 58.00 6.97 0
8 4 0 10.74 10.20 0
9 4 0 145.48 13.66 0
9 4 0 183.63 8.29 0
10 4 0 209.84 9.40 0
10 4 0 218.15 16.72 0
10 4 0 174.06 15.92 0
11 4 0 7.54 16.50 0
11 4 0 -2.27 19.04 0
11 4 0 10.94 13.02 0
9 -5 0 1.78 17.01 0
8 -5 0 -1.61 18.92 0
7 -5 0 -1.04 12.39 0
6 -5 0 25.93 13.98 0
5 -5 0 5.13 8.93 0
-5 5 0 2.90 3.83 0
4 -5 0 33.15 11.57 0
-4 5 0 48.93 4.56 0
-4 5 0 40.39 11.05 0
-3 5 0 374.27 8.26 0
3 -5 0 320.44 11.06 0
2 -5 0 887.50 10.16 0
-2 5 0 1081.50 9.62 0
1 -5 0 61.88 5.26 0
-1 5 0 74.25 5.16 0
0 5 0 673.84 7.33 0
0 -5 0 649.33 8.76 0
1 5 0 1499.04 8.97 0
2 5 0 2057.24 11.30 0
-3 -5 0 801.75 9.18 0
3 5 0 732.73 7.61 0
-4 -5 0 6.32 7.08 0
4 5 0 5.59 5.44 0
-5 -5 0 1.00 5.10 0
5 5 0 -2.13 5.51 0
-6 -5 0 31.48 7.26 0
6 5 0 20.07 6.01 0
7 5 0 423.42 11.16 0
8 5 0 5.52 10.31 0
9 5 0 233.43 11.08 0
10 5 0 154.00 13.38 0
10 5 0 175.16 13.30 0
11 5 0 22.17 13.56 0
11 5 0 31.11 17.34 0
11 5 0 10.43 13.75 0
8 -6 0 13.09 20.26 0
7 -6 0 1.56 14.68 0
-6 6 0 4.95 3.61 0
6 -6 0 8.97 12.09 0
5 -6 0 40.13 10.17 0
-5 6 0 40.44 4.99 0
-4 6 0 99.44 5.84 0
-4 6 0 111.80 11.45 0
4 -6 0 80.32 9.15 0
-3 6 0 292.96 11.38 0
3 -6 0 233.93 9.08 0
-2 6 0 1119.97 12.84 0
2 -6 0 888.23 10.50 0
1 -6 0 727.61 10.56 0
-1 6 0 876.02 10.80 0
0 6 0 318.59 6.73 0
0 -6 0 310.33 8.55 0
1 6 0 480.38 9.06 0
-1 -6 0 469.95 7.15 0
2 6 0 57.53 5.72 0
3 6 0 6.58 5.75 0
-3 -6 0 2.71 7.99 0
4 6 0 -3.67 5.76 0
-4 -6 0 0.61 8.03 0
-5 -6 0 136.10 6.12 0
5 6 0 126.10 6.51 0
6 6 0 287.18 7.86 0
-6 -6 0 311.11 7.40 0
-7 -6 0 109.26 7.98 0
7 6 0 95.15 10.38 0
8 6 0 97.07 11.14 0
9 6 0 70.29 14.13 0
10 6 0 48.43 12.64 0
11 6 0 30.06 17.83 0
11 6 0 34.80 16.14 0
7 -7 0 1.53 16.31 0
-6 7 0 13.48 4.89 0
6 -7 0 14.33 13.50 0
-5 7 0 5.58 5.66 0
-5 7 0 10.01 11.68 0
5 -7 0 -1.19 11.89 0
-4 7 0 99.60 6.50 0
-4 7 0 98.35 9.35 0
4 -7 0 75.28 10.03 0
3 -7 0 109.38 9.52 0
-3 7 0 157.17 9.52 0
2 -7 0 209.84 9.23 0
-2 7 0 298.91 9.42 0
1 -7 0 304.69 8.79 0
-1 7 0 366.22 8.89 0
0 7 0 64.52 6.79 0
0 -7 0 55.36 9.58 0
-1 -7 0 4.84 6.24 0
1 7 0 4.64 6.27 0
2 7 0 8.42 8.65 0
-3 -7 0 15.94 8.90 0
3 7 0 12.82 6.32 0
4 7 0 59.02 8.31 0
-4 -7 0 60.83 6.43 0
-5 -7 0 11.84 6.22 0
5 7 0 12.27 9.11 0
-6 -7 0 75.57 6.99 0
6 7 0 65.78 7.44 0
-7 -7 0 258.24 9.00 0
7 7 0 240.04 9.45 0
8 7 0 12.43 8.63 0
9 7 0 6.29 10.07 0
10 7 0 23.75 16.92 0
11 7 0 6.45 19.97 0
11 7 0 -2.24 12.81 0
7 -8 0 8.16 19.49 0
-6 8 0 14.51 5.70 0
6 -8 0 12.60 15.93 0
5 -8 0 1.70 12.88 0
-5 8 0 1.14 6.68 0
-5 8 0 1.87 12.64 0
-4 8 0 41.04 11.10 0
4 -8 0 28.61 11.32 0
-4 8 0 32.90 5.88 0
-3 8 0 92.04 10.15 0
3 -8 0 63.24 9.44 0
-2 8 0 385.48 10.96 0
2 -8 0 297.46 13.27 0
1 -8 0 111.53 9.32 0
-1 8 0 158.43 12.13 0
0 -8 0 162.23 9.04 0
0 8 0 211.13 9.02 0
1 8 0 464.78 9.41 0
-1 -8 0 435.41 11.74 0
2 8 0 8.52 6.90 0
3 8 0 10.44 8.92 0
4 8 0 38.82 7.31 0
-4 -8 0 41.30 7.35 0
5 8 0 23.09 7.51 0
-5 -8 0 20.89 10.81 0
-6 -8 0 8.15 7.67 0
6 8 0 -2.27 8.11 0
-7 -8 0 4.88 9.72 0
7 8 0 -2.51 10.59 0
8 8 0 14.37 10.31 0
-8 -8 0 48.37 9.45 0
9 8 0 -2.99 14.69 0
10 8 0 2.09 15.75 0
-6 9 0 5.45 6.46 0
6 -9 0 20.48 23.85 0
-5 9 0 11.41 14.87 0
5 -9 0 5.35 15.10 0
-5 9 0 3.72 7.54 0
-4 9 0 7.60 12.90 0
4 -9 0 15.00 17.74 0
-4 9 0 10.78 9.08 0
-3 9 0 17.64 14.47 0
3 -9 0 17.96 14.71 0
2 -9 0 108.32 9.88 0
-2 9 0 126.90 13.68 0
-1 9 0 229.90 9.98 0
1 -9 0 183.92 9.90 0
0 -9 0 12.06 9.18 0
0 9 0 6.17 9.12 0
1 9 0 66.53 11.97 0
-1 -9 0 65.42 9.21 0
-2 -9 0 198.03 10.49 0
2 9 0 186.71 9.47 0
3 9 0 28.44 8.51 0
-4 -9 0 41.52 11.38 0
4 9 0 39.60 10.62 0
5 9 0 7.04 11.37 0
-5 -9 0 2.85 8.67 0
6 9 0 41.42 11.35 0
-6 -9 0 59.27 8.71 0
-7 -9 0 129.49 9.36 0
7 9 0 113.34 9.73 0
-8 -9 0 171.51 14.09 0
8 9 0 143.86 13.31 0
9 9 0 21.21 12.13 0
10 9 0 3.59 13.26 0
5 -10 0 0.16 22.06 0
-5 10 0 4.65 9.39 0
-5 10 0 23.91 18.34 0
-4 10 0 12.64 10.55 0
-4 10 0 13.27 19.03 0
4 -10 0 13.29 14.64 0
-3 10 0 83.34 13.01 0
3 -10 0 61.75 12.79 0
2 -10 0 18.72 16.08 0
-2 10 0 29.31 11.72 0
1 -10 0 100.31 15.63 0
-1 10 0 119.76 11.89 0
0 10 0 42.62 10.72 0
0 -10 0 34.08 10.48 0
1 10 0 96.78 10.29 0
-1 -10 0 91.13 10.30 0
2 10 0 86.35 12.74 0
-2 -10 0 81.27 12.07 0
3 10 0 37.32 12.13 0
4 10 0 36.58 9.21 0
-4 -10 0 41.95 9.34 0
5 10 0 90.51 12.91 0
-5 -10 0 95.76 13.56 0
-6 -10 0 11.49 12.45 0
6 10 0 8.81 11.44 0
7 10 0 67.80 13.84 0
-7 -10 0 87.42 10.30 0
8 10 0 121.18 15.25 0
-8 -10 0 125.52 14.14 0
-9 -10 0 40.75 12.49 0
9 10 0 31.98 12.48 0
10 10 0 22.97 15.08 0
-4 11 0 68.19 14.37 0
-4 11 0 51.25 17.30 0
4 -11 0 49.14 17.41 0
-3 11 0 74.69 15.56 0
3 -11 0 22.19 15.57 0
2 -11 0 60.02 14.69 0
-2 11 0 96.07 19.50 0
-1 11 0 87.75 13.27 0
1 -11 0 64.60 13.32 0
0 11 0 108.26 12.43 0
0 -11 0 87.39 12.48 0
1 11 0 25.08 11.56 0
-1 -11 0 9.62 16.03 0
2 11 0 2.99 9.76 0
-2 -11 0 -2.51 9.86 0
3 11 0 1.27 13.56 0
-4 -11 0 0.90 12.39 0
4 11 0 -0.27 13.44 0
5 11 0 18.05 10.36 0
-5 -11 0 25.15 14.09 0
-6 -11 0 51.00 10.66 0
6 11 0 23.48 13.38 0
7 11 0 35.32 15.69 0
-7 -11 0 24.96 15.82 0
8 11 0 137.98 17.49 0
-8 -11 0 165.14 13.55 0
-9 -11 0 9.48 18.77 0
9 11 0 19.23 14.34 0
-3 12 0 110.51 19.26 0
3 -12 0 90.57 23.69 0
2 -12 0 10.29 21.89 0
-2 12 0 18.09 19.42 0
1 -12 0 27.50 15.34 0
-1 12 0 51.77 15.59 0
0 12 0 65.36 13.81 0
0 -12 0 47.19 13.85 0
-1 -12 0 -1.25 18.45 0
1 12 0 1.13 18.29 0
-2 -12 0 -0.70 12.39 0
2 12 0 -5.95 12.18 0
3 12 0 -6.22 11.77 0
4 12 0 5.37 13.90 0
-4 -12 0 4.14 11.44 0
-5 -12 0 42.02 11.84 0
5 12 0 28.94 13.93 0
6 12 0 17.61 12.23 0
-6 -12 0 23.23 12.61 0
7 12 0 23.86 13.13 0
-7 -12 0 25.59 18.35 0
8 12 0 22.06 18.13 0
-8 -12 0 35.75 16.26 0
-9 -12 0 3.46 13.93 0
9 12 0 15.23 14.32 0
2 -13 0 2.18 19.20 0
-2 13 0 32.47 19.34 0
1 -13 0 -11.03 24.59 0
-1 13 0 -10.63 18.02 0
0 -13 0 7.07 16.48 0
0 13 0 6.40 20.29 0
1 13 0 27.15 15.34 0
-1 -13 0 21.51 18.49 0
2 13 0 12.56 19.70 0
-2 -13 0 0.70 14.81 0
3 13 0 -2.86 13.87 0
4 13 0 13.06 15.17 0
-4 -13 0 8.21 12.76 0
-5 -13 0 54.01 13.70 0
5 13 0 50.65 17.86 0
-6 -13 0 6.14 17.24 0
6 13 0 12.95 18.32 0
-7 -13 0 2.23 17.05 0
7 13 0 -6.40 18.45 0
8 13 0 2.56 15.80 0
-8 -13 0 5.24 19.45 0
0 14 0 4.58 27.62 0
0 -14 0 0.52 24.72 0
1 14 0 -2.64 17.26 0
-1 -14 0 -6.24 21.47 0
-2 -14 0 11.49 20.80 0
2 14 0 0.94 16.87 0
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-1 -7 -17 16.38 11.34 0
-1 -7 -17 19.55 11.36 0
-2 -7 -17 10.69 7.15 0
-2 -7 -17 2.57 8.27 0
3 7 17 1.86 15.93 0
-3 -7 -17 1.65 5.41 0
-3 -7 -17 0.62 4.95 0
4 7 17 7.16 17.35 0
5 7 17 12.63 18.37 0
6 7 17 -0.90 19.43 0
2 -8 -17 -8.31 19.85 0
2 -8 -17 5.72 19.67 0
1 -8 -17 10.63 17.18 0
1 -8 -17 17.28 17.37 0
0 -8 -17 36.07 12.58 0
0 -8 -17 37.18 12.14 0
-1 -8 -17 20.16 11.30 0
-1 -8 -17 29.91 10.14 0
2 8 17 9.80 19.43 0
-2 -8 -17 6.71 7.78 0
-2 -8 -17 3.40 7.73 0
3 8 17 -2.27 15.92 0
4 8 17 -11.86 24.55 0
5 8 17 12.93 18.27 0
6 8 17 0.11 18.73 0
1 -9 -17 16.80 15.81 0
1 -9 -17 27.33 15.73 0
0 -9 -17 22.88 10.59 0
0 -9 -17 45.94 13.97 0
1 9 17 34.04 20.08 0
-1 -9 -17 21.39 8.65 0
-1 -9 -17 30.20 10.25 0
-2 -9 -17 6.45 7.65 0
-2 -9 -17 12.86 7.76 0
2 9 17 18.69 14.93 0
3 9 17 -2.22 16.57 0
4 9 17 22.73 18.40 0
5 9 17 -3.37 22.15 0
1 -10 -17 28.26 15.42 0
0 -10 -17 2.45 10.89 0
0 10 17 13.98 14.45 0
0 -10 -17 14.17 14.81 0
-1 -10 -17 20.74 11.06 0
1 10 17 22.05 15.43 0
-1 -10 -17 10.28 12.62 0
-2 -10 -17 4.08 8.21 0
-2 -10 -17 1.18 8.26 0
2 10 17 6.47 21.24 0
3 10 17 -5.40 19.79 0
4 10 17 21.07 21.82 0
5 10 17 7.62 19.56 0
-1 -11 -17 9.54 11.18 0
1 11 17 12.05 16.49 0
-1 -11 -17 7.51 11.25 0
-2 -11 -17 1.51 7.71 0
-2 -11 -17 -1.13 8.55 0
2 11 17 -0.24 16.51 0
3 11 17 4.88 17.64 0
4 11 17 -1.24 21.82 0
1 -1 -18 -0.57 24.19 0
1 -1 -18 6.16 19.97 0
0 -1 -18 29.90 19.35 0
0 -1 -18 15.45 15.68 0
0 1 18 28.41 20.55 0
-1 -1 -18 13.67 16.80 0
-1 -1 -18 12.81 20.30 0
1 1 18 7.63 13.85 0
1 -2 -18 -2.52 18.31 0
1 -2 -18 -2.41 20.95 0
0 2 18 18.23 14.29 0
0 -2 -18 11.38 24.28 0
0 -2 -18 -0.57 14.30 0
1 2 18 35.08 17.24 0
-1 -2 -18 22.31 13.12 0
-1 -2 -18 38.14 19.68 0
-2 -2 -18 6.90 16.65 0
2 2 18 14.56 14.87 0
-2 -2 -18 -4.82 19.19 0
2 -3 -18 -11.58 16.24 0
2 -3 -18 -4.38 15.43 0
1 -3 -18 0.50 16.83 0
1 -3 -18 -9.30 19.10 0
0 -3 -18 8.76 20.12 0
0 -3 -18 10.92 13.85 0
-1 -3 -18 17.98 11.94 0
-1 -3 -18 29.01 17.27 0
-2 -3 -18 29.90 10.41 0
-2 -3 -18 40.42 26.24 0
-3 -3 -18 4.16 12.09 0
-3 -3 -18 12.01 26.81 0
3 3 18 20.15 13.37 0
2 -4 -18 -9.09 19.75 0
2 -4 -18 -2.57 22.24 0
1 -4 -18 11.32 19.26 0
1 -4 -18 9.31 19.15 0
0 -4 -18 8.18 19.60 0
0 -4 -18 11.80 12.61 0
-1 -4 -18 14.76 20.72 0
-1 -4 -18 15.31 10.36 0
-2 -4 -18 22.91 13.44 0
-2 -4 -18 36.13 19.29 0
-3 -4 -18 6.11 10.11 0
-3 -4 -18 2.82 18.46 0
-4 -4 -18 7.92 8.33 0
-4 -4 -18 13.55 19.68 0
2 -5 -18 11.37 18.92 0
2 -5 -18 15.48 18.87 0
1 -5 -18 -0.54 17.64 0
1 -5 -18 5.59 18.06 0
0 -5 -18 9.45 15.29 0
0 -5 -18 10.19 21.50 0
-1 -5 -18 6.99 20.43 0
-1 -5 -18 8.15 9.75 0
-2 -5 -18 9.09 11.22 0
-2 -5 -18 20.67 17.39 0
-3 -5 -18 11.31 9.14 0
-3 -5 -18 23.81 19.41 0
-4 -5 -18 2.34 6.51 0
2 -6 -18 -6.59 21.42 0
1 -6 -18 1.95 13.56 0
0 -6 -18 12.10 14.74 0
-1 -6 -18 3.05 9.72 0
-2 -6 -18 12.34 10.11 0
-3 -6 -18 0.56 7.01 0
1 -7 -18 12.43 13.63 0
1 -7 -18 34.41 13.06 0
0 -7 -18 24.38 13.13 0
0 -7 -18 32.17 11.06 0
-1 -7 -18 13.36 13.22 0
-1 -7 -18 19.67 13.00 0
-2 -7 -18 6.35 9.44 0
-2 -7 -18 9.22 8.38 0
-3 -7 -18 5.76 5.79 0
-3 -7 -18 8.97 5.99 0
1 -8 -18 25.40 13.21 0
1 -8 -18 36.55 15.59 0
0 -8 -18 15.97 11.44 0
0 -8 -18 46.09 15.09 0
-1 -8 -18 3.52 12.82 0
-1 -8 -18 15.40 12.92 0
-2 -8 -18 4.93 8.46 0
-2 -8 -18 9.14 8.45 0
3 8 18 20.76 18.89 0
4 8 18 23.89 24.95 0
0 -9 -18 10.82 15.66 0
0 -9 -18 14.59 13.26 0
-1 -9 -18 14.23 10.95 0
-1 -9 -18 15.72 11.02 0
-2 -9 -18 2.68 7.73 0
2 9 18 12.60 21.59 0
-2 -9 -18 1.93 7.72 0
3 9 18 -6.41 23.82 0
4 9 18 20.40 20.20 0
-2 -10 -18 -2.37 7.40 0
-2 -10 -18 6.26 7.57 0
;
_shelx_hkl_checksum 22644
_shelx_res_file
;
TITL i2t1790_a.res in P-1
i2t1790.res
created by SHELXL-2018/3 at 14:02:40 on 13-Sep-2023
REM Old TITL i2t1790_a.res in P1
REM SHELXT solution in P-1
REM R1 0.167, Rweak 0.007, Alpha 0.156, Orientation as input
REM Formula found by SHELXT: C21 Cr N4 O6
CELL 0.71073 8.3679 11.6127 13.8355 68.949 83.891 71.508
ZERR 1 0.0005 0.0008 0.0009 0.005 0.005 0.005
LATT 1
SFAC C H Cr N O
UNIT 50 60 2 4 8
EQIV $1 -X,1-Y,1-Z
L.S. 7
PLAN 4
SIZE 0.072 0.24 0.404
TEMP -103.15
HTAB C2 O2_$1
CONF
list 4
MORE -1
BOND $H
HTAB
fmap 2 53
acta
OMIT -6 50
OMIT 0 1 0
REM
REM
REM
WGHT 0.063900
FVAR 0.70666
CR 3 0.548237 0.511535 0.408162 11.00000 0.02154 0.02634 =
0.03038 -0.01198 -0.00045 -0.00359
O1 5 0.300303 0.592238 0.369610 11.00000 0.02612 0.04176 =
0.03575 -0.01562 -0.00266 -0.00445
N1 4 0.590541 0.642242 0.148628 11.00000 0.03470 0.03123 =
0.03258 -0.01156 -0.00014 -0.00349
C1 1 0.187889 0.603668 0.436676 11.00000 0.02259 0.02576 =
0.04594 -0.01242 -0.00482 -0.00479
O2 5 0.215384 0.572124 0.531879 11.00000 0.02301 0.03946 =
0.03854 -0.01726 0.00026 -0.00364
N2 4 0.749555 0.448083 0.198331 11.00000 0.03364 0.03057 =
0.03165 -0.01348 0.00186 -0.00263
C2 1 0.007414 0.657322 0.400187 11.00000 0.02545 0.04946 =
0.05668 -0.02121 -0.01008 -0.00185
AFIX 137
H2A 2 -0.061866 0.700386 0.446329 11.00000 -1.50000
H2B 2 -0.033270 0.586646 0.400891 11.00000 -1.50000
H2C 2 -0.000188 0.719885 0.329572 11.00000 -1.50000
AFIX 0
O3 5 0.566247 0.685139 0.399010 11.00000 0.03814 0.02851 =
0.03741 -0.01489 0.00285 -0.01045
C3 1 0.533327 0.724301 0.475136 11.00000 0.02023 0.02678 =
0.04612 -0.01501 -0.00206 -0.00424
O4 5 0.482834 0.664229 0.561586 11.00000 0.03716 0.02998 =
0.03680 -0.01596 0.00370 -0.01081
C4 1 0.559487 0.851634 0.461138 11.00000 0.04528 0.03523 =
0.06216 -0.02449 0.00598 -0.01357
AFIX 137
H4A 2 0.482967 0.891917 0.506614 11.00000 -1.50000
H4B 2 0.536228 0.908816 0.388898 11.00000 -1.50000
H4C 2 0.676311 0.837131 0.478780 11.00000 -1.50000
AFIX 0
C5 1 0.635968 0.535806 0.235576 11.00000 0.02569 0.02983 =
0.02984 -0.01147 -0.00163 -0.00613
C6 1 0.670331 0.620053 0.061265 11.00000 0.06056 0.04673 =
0.02523 -0.01011 0.00648 -0.00611
AFIX 43
H6 2 0.656021 0.679986 -0.007647 11.00000 -1.20000
AFIX 0
C7 1 0.770204 0.499504 0.092158 11.00000 0.05563 0.04436 =
0.03235 -0.01746 0.01100 -0.00048
AFIX 43
H7 2 0.842308 0.456314 0.049825 11.00000 -1.20000
AFIX 0
C8 1 0.463663 0.763029 0.142238 11.00000 0.03546 0.02639 =
0.02605 -0.00527 -0.00255 -0.00441
C9 1 0.511788 0.864477 0.148131 11.00000 0.03371 0.03551 =
0.02512 -0.00712 0.00071 -0.00953
C10 1 0.388060 0.981697 0.133096 11.00000 0.04591 0.02938 =
0.03468 -0.01061 -0.00220 -0.00936
AFIX 43
H10 2 0.418452 1.052446 0.136277 11.00000 -1.20000
AFIX 0
C11 1 0.221204 0.999305 0.113545 11.00000 0.04054 0.03486 =
0.02749 -0.00972 0.00143 -0.00190
C12 1 0.178520 0.895456 0.110929 11.00000 0.03038 0.04366 =
0.03320 -0.00888 -0.00489 -0.00492
AFIX 43
H12 2 0.064049 0.906087 0.099248 11.00000 -1.20000
AFIX 0
C13 1 0.297095 0.775243 0.124790 11.00000 0.03715 0.03782 =
0.02694 -0.00649 -0.00486 -0.00938
C14 1 0.691546 0.847933 0.171042 11.00000 0.03546 0.05062 =
0.04903 -0.01784 0.00071 -0.01615
AFIX 137
H14A 2 0.707584 0.820080 0.246043 11.00000 -1.50000
H14B 2 0.715899 0.930470 0.137280 11.00000 -1.50000
H14C 2 0.767964 0.782500 0.144690 11.00000 -1.50000
AFIX 0
C15 1 0.090990 1.130266 0.092260 11.00000 0.05017 0.04260 =
0.04600 -0.01727 -0.00211 0.00612
AFIX 137
H15A 2 0.110195 1.171200 0.138957 11.00000 -1.50000
H15B 2 -0.021906 1.119692 0.103718 11.00000 -1.50000
H15C 2 0.100211 1.184860 0.020298 11.00000 -1.50000
AFIX 0
C16 1 0.248038 0.663040 0.122729 11.00000 0.04858 0.04509 =
0.05275 -0.01417 -0.01170 -0.01696
AFIX 137
H16A 2 0.272811 0.593565 0.190257 11.00000 -1.50000
H16B 2 0.311952 0.631495 0.068962 11.00000 -1.50000
H16C 2 0.127199 0.690516 0.107617 11.00000 -1.50000
AFIX 0
C17 1 0.838380 0.315966 0.257110 11.00000 0.03126 0.03098 =
0.03250 -0.01634 0.00613 -0.00446
C18 1 0.764034 0.220344 0.270656 11.00000 0.03168 0.03915 =
0.03764 -0.02068 0.00398 -0.00872
C19 1 0.856413 0.093769 0.320772 11.00000 0.04042 0.03861 =
0.04604 -0.02159 0.00521 -0.01553
AFIX 43
H19 2 0.806511 0.027229 0.331513 11.00000 -1.20000
AFIX 0
C20 1 1.020242 0.060022 0.356193 11.00000 0.04079 0.03236 =
0.03935 -0.01249 0.00029 -0.00586
C21 1 1.087301 0.159596 0.342154 11.00000 0.02843 0.04125 =
0.04400 -0.02142 -0.00174 -0.00419
AFIX 43
H21 2 1.198156 0.138463 0.367078 11.00000 -1.20000
AFIX 0
C22 1 1.000725 0.287608 0.293793 11.00000 0.03046 0.03481 =
0.03954 -0.02082 0.00478 -0.00827
C23 1 0.588612 0.254106 0.229886 11.00000 0.03574 0.06095 =
0.05977 -0.02972 -0.00135 -0.01472
AFIX 137
H23A 2 0.511481 0.320742 0.254719 11.00000 -1.50000
H23B 2 0.550978 0.176680 0.254475 11.00000 -1.50000
H23C 2 0.589497 0.286814 0.153996 11.00000 -1.50000
AFIX 0
C24 1 1.121349 -0.078884 0.405471 11.00000 0.05547 0.03676 =
0.06140 -0.01734 -0.00539 -0.00119
AFIX 137
H24A 2 1.186112 -0.111074 0.352228 11.00000 -1.50000
H24B 2 1.045268 -0.130492 0.439253 11.00000 -1.50000
H24C 2 1.198730 -0.085845 0.457128 11.00000 -1.50000
AFIX 0
C25 1 1.078719 0.392996 0.277371 11.00000 0.04391 0.04860 =
0.07132 -0.03005 0.00349 -0.01891
AFIX 137
H25A 2 0.995447 0.465874 0.291890 11.00000 -1.50000
H25B 2 1.115855 0.422015 0.205433 11.00000 -1.50000
H25C 2 1.175804 0.359940 0.324063 11.00000 -1.50000
AFIX 0
HKLF 4
REM i2t1790_a.res in P-1
REM wR2 = 0.1116, GooF = S = 0.913, Restrained GooF = 0.913 for all data
REM R1 = 0.0418 for 2894 Fo > 4sig(Fo) and 0.0656 for all 4174 data
REM 297 parameters refined using 0 restraints
END
WGHT 0.0639 0.0000
REM Instructions for potential hydrogen bonds
HTAB C2 O2_$1
REM Highest difference peak 0.500, deepest hole -0.512, 1-sigma level 0.060
Q1 1 0.5448 0.4218 0.4824 11.00000 0.05 0.50
Q2 1 0.5540 0.6015 0.3343 11.00000 0.05 0.40
Q3 1 0.5193 0.5787 0.5798 11.00000 0.05 0.33
Q4 1 0.6166 0.5941 0.4053 11.00000 0.05 0.29
;
_shelx_res_checksum 16050
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr Cr 0.54824(5) 0.51154(4) 0.40816(3) 0.02630(15) Uani d 1 . .
O O1 0.3003(2) 0.59224(19) 0.36961(14) 0.0351(5) Uani d 1 . .
N N1 0.5905(3) 0.6422(2) 0.14863(17) 0.0343(6) Uani d 1 . .
C C1 0.1879(3) 0.6037(3) 0.4367(2) 0.0316(6) Uani d 1 . .
O O2 0.2154(2) 0.57212(18) 0.53188(15) 0.0340(4) Uani d 1 . .
N N2 0.7496(3) 0.4481(2) 0.19833(17) 0.0330(5) Uani d 1 . .
C C2 0.0074(3) 0.6573(3) 0.4002(3) 0.0445(8) Uani d 1 . .
H H2A -0.061866 0.700386 0.446329 0.067 Uiso calc 1 . .
H H2B -0.033270 0.586646 0.400891 0.067 Uiso calc 1 . .
H H2C -0.000188 0.719885 0.329572 0.067 Uiso calc 1 . .
O O3 0.5662(2) 0.68514(17) 0.39901(14) 0.0338(4) Uani d 1 . .
C C3 0.5333(3) 0.7243(3) 0.4751(2) 0.0309(6) Uani d 1 . .
O O4 0.4828(2) 0.66423(18) 0.56159(14) 0.0335(4) Uani d 1 . .
C C4 0.5595(4) 0.8516(3) 0.4611(3) 0.0454(8) Uani d 1 . .
H H4A 0.482967 0.891917 0.506614 0.068 Uiso calc 1 . .
H H4B 0.536228 0.908816 0.388898 0.068 Uiso calc 1 . .
H H4C 0.676311 0.837131 0.478780 0.068 Uiso calc 1 . .
C C5 0.6360(3) 0.5358(3) 0.2356(2) 0.0285(6) Uani d 1 . .
C C6 0.6703(4) 0.6201(3) 0.0613(2) 0.0478(8) Uani d 1 . .
H H6 0.656021 0.679986 -0.007647 0.057 Uiso calc 1 . .
C C7 0.7702(4) 0.4995(3) 0.0922(2) 0.0474(8) Uani d 1 . .
H H7 0.842308 0.456314 0.049825 0.057 Uiso calc 1 . .
C C8 0.4637(3) 0.7630(3) 0.1422(2) 0.0314(6) Uani d 1 . .
C C9 0.5118(3) 0.8645(3) 0.1481(2) 0.0327(6) Uani d 1 . .
C C10 0.3881(4) 0.9817(3) 0.1331(2) 0.0371(7) Uani d 1 . .
H H10 0.418452 1.052446 0.136277 0.044 Uiso calc 1 . .
C C11 0.2212(4) 0.9993(3) 0.1135(2) 0.0370(7) Uani d 1 . .
C C12 0.1785(4) 0.8955(3) 0.1109(2) 0.0382(7) Uani d 1 . .
H H12 0.064049 0.906087 0.099248 0.046 Uiso calc 1 . .
C C13 0.2971(3) 0.7752(3) 0.1248(2) 0.0354(7) Uani d 1 . .
C C14 0.6915(4) 0.8479(3) 0.1710(2) 0.0441(8) Uani d 1 . .
H H14A 0.707584 0.820080 0.246043 0.066 Uiso calc 1 . .
H H14B 0.715899 0.930470 0.137280 0.066 Uiso calc 1 . .
H H14C 0.767964 0.782500 0.144690 0.066 Uiso calc 1 . .
C C15 0.0910(4) 1.1303(3) 0.0923(2) 0.0505(8) Uani d 1 . .
H H15A 0.110195 1.171200 0.138957 0.076 Uiso calc 1 . .
H H15B -0.021906 1.119692 0.103718 0.076 Uiso calc 1 . .
H H15C 0.100211 1.184860 0.020298 0.076 Uiso calc 1 . .
C C16 0.2480(4) 0.6630(3) 0.1227(2) 0.0479(8) Uani d 1 . .
H H16A 0.272811 0.593565 0.190257 0.072 Uiso calc 1 . .
H H16B 0.311952 0.631495 0.068962 0.072 Uiso calc 1 . .
H H16C 0.127199 0.690516 0.107617 0.072 Uiso calc 1 . .
C C17 0.8384(3) 0.3160(3) 0.2571(2) 0.0317(6) Uani d 1 . .
C C18 0.7640(3) 0.2203(3) 0.2707(2) 0.0348(7) Uani d 1 . .
C C19 0.8564(4) 0.0938(3) 0.3208(2) 0.0391(7) Uani d 1 . .
H H19 0.806511 0.027229 0.331513 0.047 Uiso calc 1 . .
C C20 1.0202(4) 0.0600(3) 0.3562(2) 0.0387(7) Uani d 1 . .
C C21 1.0873(3) 0.1596(3) 0.3422(2) 0.0374(7) Uani d 1 . .
H H21 1.198156 0.138463 0.367078 0.045 Uiso calc 1 . .
C C22 1.0007(3) 0.2876(3) 0.2938(2) 0.0334(6) Uani d 1 . .
C C23 0.5886(4) 0.2541(3) 0.2299(3) 0.0494(8) Uani d 1 . .
H H23A 0.511481 0.320742 0.254719 0.074 Uiso calc 1 . .
H H23B 0.550978 0.176680 0.254475 0.074 Uiso calc 1 . .
H H23C 0.589497 0.286814 0.153996 0.074 Uiso calc 1 . .
C C24 1.1213(4) -0.0789(3) 0.4055(3) 0.0538(9) Uani d 1 . .
H H24A 1.186112 -0.111074 0.352228 0.081 Uiso calc 1 . .
H H24B 1.045268 -0.130492 0.439253 0.081 Uiso calc 1 . .
H H24C 1.198730 -0.085845 0.457128 0.081 Uiso calc 1 . .
C C25 1.0787(4) 0.3930(3) 0.2774(3) 0.0509(8) Uani d 1 . .
H H25A 0.995447 0.465874 0.291890 0.076 Uiso calc 1 . .
H H25B 1.115855 0.422015 0.205433 0.076 Uiso calc 1 . .
H H25C 1.175804 0.359940 0.324063 0.076 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cr 0.0215(2) 0.0263(2) 0.0304(3) -0.00359(17) -0.00045(17) -0.01198(19)
O1 0.0261(10) 0.0418(12) 0.0357(11) -0.0044(9) -0.0027(8) -0.0156(9)
N1 0.0347(13) 0.0312(14) 0.0326(13) -0.0035(10) -0.0001(10) -0.0116(11)
C1 0.0226(14) 0.0258(15) 0.0459(18) -0.0048(11) -0.0048(13) -0.0124(13)
O2 0.0230(9) 0.0395(12) 0.0385(12) -0.0036(8) 0.0003(8) -0.0173(9)
N2 0.0336(13) 0.0306(13) 0.0316(13) -0.0026(10) 0.0019(10) -0.0135(11)
C2 0.0255(14) 0.049(2) 0.057(2) -0.0019(13) -0.0101(14) -0.0212(16)
O3 0.0381(11) 0.0285(11) 0.0374(11) -0.0104(9) 0.0028(9) -0.0149(9)
C3 0.0202(13) 0.0268(15) 0.0461(18) -0.0042(11) -0.0021(12) -0.0150(14)
O4 0.0372(11) 0.0300(11) 0.0368(11) -0.0108(9) 0.0037(9) -0.0160(9)
C4 0.0453(18) 0.0352(18) 0.062(2) -0.0136(14) 0.0060(15) -0.0245(16)
C5 0.0257(13) 0.0298(16) 0.0298(15) -0.0061(12) -0.0016(11) -0.0115(12)
C6 0.061(2) 0.047(2) 0.0252(16) -0.0061(17) 0.0065(14) -0.0101(15)
C7 0.0556(19) 0.044(2) 0.0323(17) -0.0005(16) 0.0110(14) -0.0175(15)
C8 0.0355(15) 0.0264(15) 0.0260(14) -0.0044(12) -0.0025(12) -0.0053(12)
C9 0.0337(15) 0.0355(17) 0.0251(14) -0.0095(13) 0.0007(12) -0.0071(12)
C10 0.0459(17) 0.0294(16) 0.0347(16) -0.0094(13) -0.0022(13) -0.0106(13)
C11 0.0405(17) 0.0349(17) 0.0275(15) -0.0019(13) 0.0014(13) -0.0097(13)
C12 0.0304(15) 0.0437(19) 0.0332(16) -0.0049(13) -0.0049(12) -0.0089(14)
C13 0.0371(15) 0.0378(17) 0.0269(15) -0.0094(13) -0.0049(12) -0.0065(13)
C14 0.0355(16) 0.051(2) 0.0490(19) -0.0162(15) 0.0007(14) -0.0178(16)
C15 0.0502(19) 0.043(2) 0.0460(19) 0.0061(15) -0.0021(15) -0.0173(16)
C16 0.0486(18) 0.045(2) 0.053(2) -0.0170(16) -0.0117(16) -0.0142(16)
C17 0.0313(14) 0.0310(16) 0.0325(15) -0.0045(12) 0.0061(12) -0.0163(13)
C18 0.0317(15) 0.0391(18) 0.0376(16) -0.0087(13) 0.0040(12) -0.0207(14)
C19 0.0404(16) 0.0386(18) 0.0460(18) -0.0155(14) 0.0052(14) -0.0216(15)
C20 0.0408(16) 0.0324(17) 0.0394(17) -0.0059(13) 0.0003(13) -0.0125(14)
C21 0.0284(15) 0.0413(18) 0.0440(17) -0.0042(13) -0.0017(13) -0.0214(14)
C22 0.0305(14) 0.0348(17) 0.0395(16) -0.0083(13) 0.0048(12) -0.0208(13)
C23 0.0357(16) 0.061(2) 0.060(2) -0.0147(16) -0.0014(15) -0.0297(18)
C24 0.055(2) 0.0368(19) 0.061(2) -0.0012(16) -0.0054(17) -0.0173(17)
C25 0.0439(18) 0.049(2) 0.071(2) -0.0189(16) 0.0035(16) -0.0300(18)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0630
0 0 -1 0.0090
-2 -1 1 0.2410
7 3 2 0.2190
-2 -2 -1 0.2000
0 2 1 0.1390
0 -2 -1 0.1010
5 6 3 0.2040
-6 -1 -1 0.2630
-1 0 -4 0.0780
0 -1 8 0.0660
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cr Cr . 2_666 85.57(6) ?
O1 Cr C5 . . 93.88(8) yes
O2 Cr Cr 2_666 2_666 86.09(6) ?
O2 Cr O1 2_666 . 171.65(8) yes
O2 Cr O3 2_666 . 88.82(7) yes
O2 Cr O4 2_666 2_666 91.03(7) yes
O2 Cr C5 2_666 . 94.46(8) yes
O3 Cr Cr . 2_666 85.62(6) ?
O3 Cr O1 . . 90.66(8) yes
O3 Cr C5 . . 93.90(8) yes
O4 Cr Cr 2_666 2_666 86.03(6) ?
O4 Cr O1 2_666 . 88.28(7) yes
O4 Cr O3 2_666 . 171.63(8) yes
O4 Cr C5 2_666 . 94.45(8) yes
C5 Cr Cr . 2_666 179.26(7) ?
C1 O1 Cr . . 121.90(16) ?
C5 N1 C6 . . 112.2(2) ?
C5 N1 C8 . . 125.9(2) ?
C6 N1 C8 . . 121.7(2) ?
O1 C1 C2 . . 117.3(2) ?
O2 C1 O1 . . 124.9(2) ?
O2 C1 C2 . . 117.8(2) ?
C1 O2 Cr . 2_666 121.50(16) ?
C5 N2 C7 . . 111.9(2) ?
C5 N2 C17 . . 126.7(2) ?
C7 N2 C17 . . 121.4(2) ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2B . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
C3 O3 Cr . . 121.83(18) ?
O3 C3 C4 . . 117.2(3) ?
O4 C3 O3 . . 124.9(2) ?
O4 C3 C4 . . 117.8(2) ?
C3 O4 Cr . 2_666 121.56(16) ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4B . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
N1 C5 Cr . . 128.80(18) ?
N1 C5 N2 . . 102.3(2) ?
N2 C5 Cr . . 128.90(19) ?
N1 C6 H6 . . 126.6 ?
C7 C6 N1 . . 106.8(3) ?
C7 C6 H6 . . 126.6 ?
N2 C7 H7 . . 126.6 ?
C6 C7 N2 . . 106.8(3) ?
C6 C7 H7 . . 126.6 ?
C9 C8 N1 . . 119.5(2) ?
C9 C8 C13 . . 122.3(3) ?
C13 C8 N1 . . 118.0(2) ?
C8 C9 C14 . . 121.6(3) ?
C10 C9 C8 . . 117.6(2) ?
C10 C9 C14 . . 120.9(3) ?
C9 C10 H10 . . 118.9 ?
C9 C10 C11 . . 122.2(3) ?
C11 C10 H10 . . 118.9 ?
C10 C11 C15 . . 120.8(3) ?
C12 C11 C10 . . 118.3(3) ?
C12 C11 C15 . . 120.9(3) ?
C11 C12 H12 . . 118.8 ?
C11 C12 C13 . . 122.4(3) ?
C13 C12 H12 . . 118.8 ?
C8 C13 C16 . . 121.2(3) ?
C12 C13 C8 . . 117.2(3) ?
C12 C13 C16 . . 121.6(3) ?
C9 C14 H14A . . 109.5 ?
C9 C14 H14B . . 109.5 ?
C9 C14 H14C . . 109.5 ?
H14A C14 H14B . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C11 C15 H15A . . 109.5 ?
C11 C15 H15B . . 109.5 ?
C11 C15 H15C . . 109.5 ?
H15A C15 H15B . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C13 C16 H16A . . 109.5 ?
C13 C16 H16B . . 109.5 ?
C13 C16 H16C . . 109.5 ?
H16A C16 H16B . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C18 C17 N2 . . 119.0(2) ?
C18 C17 C22 . . 122.1(3) ?
C22 C17 N2 . . 118.8(2) ?
C17 C18 C23 . . 120.8(3) ?
C19 C18 C17 . . 117.9(2) ?
C19 C18 C23 . . 121.3(3) ?
C18 C19 H19 . . 118.8 ?
C18 C19 C20 . . 122.3(3) ?
C20 C19 H19 . . 118.8 ?
C19 C20 C24 . . 121.3(3) ?
C21 C20 C19 . . 117.4(3) ?
C21 C20 C24 . . 121.4(3) ?
C20 C21 H21 . . 118.5 ?
C22 C21 C20 . . 123.0(2) ?
C22 C21 H21 . . 118.5 ?
C17 C22 C25 . . 121.0(3) ?
C21 C22 C17 . . 117.4(3) ?
C21 C22 C25 . . 121.6(3) ?
C18 C23 H23A . . 109.5 ?
C18 C23 H23B . . 109.5 ?
C18 C23 H23C . . 109.5 ?
H23A C23 H23B . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C20 C24 H24A . . 109.5 ?
C20 C24 H24B . . 109.5 ?
C20 C24 H24C . . 109.5 ?
H24A C24 H24B . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C22 C25 H25A . . 109.5 ?
C22 C25 H25B . . 109.5 ?
C22 C25 H25C . . 109.5 ?
H25A C25 H25B . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr Cr 2_666 2.5284(9) yes
Cr O1 . 2.0274(18) yes
Cr O2 2_666 2.0238(17) yes
Cr O3 . 2.0269(18) yes
Cr O4 2_666 2.0270(18) yes
Cr C5 . 2.365(3) yes
O1 C1 . 1.260(3) ?
N1 C5 . 1.360(3) ?
N1 C6 . 1.384(4) ?
N1 C8 . 1.445(3) ?
C1 O2 . 1.260(3) ?
C1 C2 . 1.504(3) ?
N2 C5 . 1.366(3) ?
N2 C7 . 1.388(4) ?
N2 C17 . 1.441(3) ?
C2 H2A . 0.9800 ?
C2 H2B . 0.9800 ?
C2 H2C . 0.9800 ?
O3 C3 . 1.263(3) ?
C3 O4 . 1.255(3) ?
C3 C4 . 1.504(4) ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4C . 0.9800 ?
C6 H6 . 0.9500 ?
C6 C7 . 1.321(4) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.391(4) ?
C8 C13 . 1.394(4) ?
C9 C10 . 1.384(4) ?
C9 C14 . 1.508(4) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.387(4) ?
C11 C12 . 1.375(4) ?
C11 C15 . 1.511(4) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.393(4) ?
C13 C16 . 1.495(4) ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C17 C18 . 1.385(4) ?
C17 C22 . 1.398(4) ?
C18 C19 . 1.378(4) ?
C18 C23 . 1.510(4) ?
C19 H19 . 0.9500 ?
C19 C20 . 1.392(4) ?
C20 C21 . 1.384(4) ?
C20 C24 . 1.500(4) ?
C21 H21 . 0.9500 ?
C21 C22 . 1.374(4) ?
C22 C25 . 1.500(4) ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 0.9800 ?
C25 H25A . 0.9800 ?
C25 H25B . 0.9800 ?
C25 H25C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C2 H2B O2 2_566 0.98 2.61 3.527(4) 154.9
C15 H15A Cg 1_465 0.98 2.62 3.340(3) 125.0
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cr O1 C1 O2 . . . . 2.9(4) ?
Cr O1 C1 C2 . . . . -176.25(18) ?
Cr O3 C3 O4 . . . . -2.0(3) ?
Cr O3 C3 C4 . . . . 176.97(17) ?
O1 C1 O2 Cr . . . 2_666 -3.0(4) ?
N1 C6 C7 N2 . . . . 0.6(4) ?
N1 C8 C9 C10 . . . . 174.8(2) ?
N1 C8 C9 C14 . . . . -5.8(4) ?
N1 C8 C13 C12 . . . . -175.2(2) ?
N1 C8 C13 C16 . . . . 5.7(4) ?
N2 C17 C18 C19 . . . . 175.5(2) ?
N2 C17 C18 C23 . . . . -3.4(4) ?
N2 C17 C22 C21 . . . . -174.8(2) ?
N2 C17 C22 C25 . . . . 3.1(4) ?
C2 C1 O2 Cr . . . 2_666 176.10(18) ?
O3 C3 O4 Cr . . . 2_666 1.5(3) ?
C4 C3 O4 Cr . . . 2_666 -177.53(17) ?
C5 N1 C6 C7 . . . . -1.2(4) ?
C5 N1 C8 C9 . . . . 96.3(3) ?
C5 N1 C8 C13 . . . . -87.0(3) ?
C5 N2 C7 C6 . . . . 0.1(4) ?
C5 N2 C17 C18 . . . . 87.9(3) ?
C5 N2 C17 C22 . . . . -95.5(3) ?
C6 N1 C5 Cr . . . . 179.1(2) ?
C6 N1 C5 N2 . . . . 1.2(3) ?
C6 N1 C8 C9 . . . . -89.3(3) ?
C6 N1 C8 C13 . . . . 87.3(3) ?
C7 N2 C5 Cr . . . . -178.7(2) ?
C7 N2 C5 N1 . . . . -0.8(3) ?
C7 N2 C17 C18 . . . . -90.5(3) ?
C7 N2 C17 C22 . . . . 86.1(3) ?
C8 N1 C5 Cr . . . . -6.1(4) ?
C8 N1 C5 N2 . . . . 176.0(2) ?
C8 N1 C6 C7 . . . . -176.2(3) ?
C8 C9 C10 C11 . . . . 0.5(4) ?
C9 C8 C13 C12 . . . . 1.4(4) ?
C9 C8 C13 C16 . . . . -177.7(3) ?
C9 C10 C11 C12 . . . . 1.1(4) ?
C9 C10 C11 C15 . . . . -177.0(3) ?
C10 C11 C12 C13 . . . . -1.5(4) ?
C11 C12 C13 C8 . . . . 0.3(4) ?
C11 C12 C13 C16 . . . . 179.4(3) ?
C13 C8 C9 C10 . . . . -1.8(4) ?
C13 C8 C9 C14 . . . . 177.7(3) ?
C14 C9 C10 C11 . . . . -179.0(3) ?
C15 C11 C12 C13 . . . . 176.5(3) ?
C17 N2 C5 Cr . . . . 2.8(4) ?
C17 N2 C5 N1 . . . . -179.3(2) ?
C17 N2 C7 C6 . . . . 178.7(3) ?
C17 C18 C19 C20 . . . . -0.9(4) ?
C18 C17 C22 C21 . . . . 1.6(4) ?
C18 C17 C22 C25 . . . . 179.5(3) ?
C18 C19 C20 C21 . . . . 2.0(4) ?
C18 C19 C20 C24 . . . . -176.7(3) ?
C19 C20 C21 C22 . . . . -1.2(4) ?
C20 C21 C22 C17 . . . . -0.5(4) ?
C20 C21 C22 C25 . . . . -178.4(3) ?
C22 C17 C18 C19 . . . . -1.0(4) ?
C22 C17 C18 C23 . . . . -179.9(3) ?
C23 C18 C19 C20 . . . . 178.0(3) ?
C24 C20 C21 C22 . . . . 177.4(3) ?