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#$Date: 2022-11-09 10:43:55 +0200 (Wed, 09 Nov 2022) $
#$Revision: 279145 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/60/8106033.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8106033
loop_
_publ_author_name
'Jia, Hao-Ran'
'Li, Jing'
'Sun, Yin-Xia'
_publ_section_title
;
 Crystal structure of bis(\m2-methanolato-\k2 O:O)-bis(methanol-κ1
 O)-bis{3-((4-methoxy-2-oxidobenzylidene)amino)-2-oxo-2H-chromen-4-olato-κ3
 O,O′,N}dichromium(III), C38H36Cr2N2O14
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              27
_journal_page_last               29
_journal_paper_doi               10.1515/ncrs-2017-0100
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C38 H36 Cr2 N2 O14'
_chemical_formula_sum            'C38 H36 Cr2 N2 O14'
_chemical_formula_weight         848.69
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                113.420(13)
_cell_angle_beta                 93.326(13)
_cell_angle_gamma                107.857(12)
_cell_formula_units_Z            1
_cell_length_a                   8.2863(13)
_cell_length_b                   10.4324(13)
_cell_length_c                   12.1503(19)
_cell_measurement_reflns_used    1894
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4040
_cell_measurement_theta_min      4.0640
_cell_volume                     897.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5941
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0347P)²+0.3787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                2865
_reflns_number_total             3532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0100_suppl.cif
_cod_data_source_block           s009
_cod_original_cell_volume        897.7(2)
_cod_database_code               8106033
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.55963(6) 0.88307(4) 0.02169(4) 0.02733(15) Uani 1 1 d . . .
O1 O 0.6492(3) 0.8239(2) -0.12833(18) 0.0379(5) Uani 1 1 d . . .
O2 O 0.4790(3) 0.3718(2) -0.33410(19) 0.0438(5) Uani 1 1 d . . .
O3 O 0.3102(3) 0.3323(2) -0.2089(2) 0.0513(6) Uani 1 1 d . . .
O4 O 0.4901(3) 0.9158(2) 0.17173(18) 0.0398(5) Uani 1 1 d . . .
O5 O 0.1288(3) 0.8553(3) 0.4498(2) 0.0579(7) Uani 1 1 d . . .
O6 O 0.8017(3) 0.8707(3) 0.1148(3) 0.0554(7) Uani 1 1 d . . .
O7 O 0.6617(2) 1.08839(19) 0.06238(17) 0.0323(5) Uani 1 1 d . . .
N1 N 0.4335(3) 0.6607(2) -0.0450(2) 0.0331(5) Uani 1 1 d . . .
C1 C 0.5967(4) 0.6805(3) -0.1938(3) 0.0320(6) Uani 1 1 d . . .
C2 C 0.6593(4) 0.6193(3) -0.3041(3) 0.0348(7) Uani 1 1 d . . .
C3 C 0.7782(4) 0.7059(4) -0.3461(3) 0.0457(8) Uani 1 1 d . . .
H3 H 0.8200 0.8097 -0.3031 0.055 Uiso 1 1 calc R . .
C4 C 0.8347(5) 0.6389(4) -0.4514(3) 0.0555(10) Uani 1 1 d . . .
H4 H 0.9144 0.6968 -0.4797 0.067 Uiso 1 1 calc R . .
C5 C 0.7717(5) 0.4852(4) -0.5141(3) 0.0538(9) Uani 1 1 d . . .
H5 H 0.8108 0.4403 -0.5846 0.065 Uiso 1 1 calc R . .
C6 C 0.6537(5) 0.3964(4) -0.4762(3) 0.0505(9) Uani 1 1 d . . .
H6A H 0.6120 0.2928 -0.5204 0.061 Uiso 1 1 calc R . .
C7 C 0.5978(4) 0.4635(3) -0.3712(3) 0.0392(7) Uani 1 1 d . . .
C8 C 0.4167(4) 0.4264(3) -0.2290(3) 0.0377(7) Uani 1 1 d . . .
C9 C 0.4801(4) 0.5835(3) -0.1587(3) 0.0326(6) Uani 1 1 d . . .
C10 C 0.3215(4) 0.5973(3) 0.0040(3) 0.0373(7) Uani 1 1 d . . .
H10 H 0.2655 0.4940 -0.0377 0.045 Uiso 1 1 calc R . .
C11 C 0.2768(4) 0.6728(3) 0.1170(3) 0.0345(7) Uani 1 1 d . . .
C12 C 0.3627(3) 0.8270(3) 0.1956(3) 0.0314(6) Uani 1 1 d . . .
C13 C 0.3116(4) 0.8888(3) 0.3078(3) 0.0376(7) Uani 1 1 d . . .
H13 H 0.3669 0.9900 0.3600 0.045 Uiso 1 1 calc R . .
C14 C 0.1821(4) 0.8026(4) 0.3411(3) 0.0421(8) Uani 1 1 d . . .
C15 C 0.0960(4) 0.6509(4) 0.2644(3) 0.0474(8) Uani 1 1 d . . .
H15 H 0.0068 0.5933 0.2870 0.057 Uiso 1 1 calc R . .
C16 C 0.1433(4) 0.5880(3) 0.1564(3) 0.0411(7) Uani 1 1 d . . .
H16 H 0.0869 0.4862 0.1064 0.049 Uiso 1 1 calc R . .
C17 C 0.2174(5) 1.0071(4) 0.5352(3) 0.0638(11) Uani 1 1 d . . .
H17A H 0.2077 1.0712 0.4982 0.096 Uiso 1 1 calc R . .
H17B H 0.3374 1.0238 0.5585 0.096 Uiso 1 1 calc R . .
H17C H 0.1669 1.0291 0.6065 0.096 Uiso 1 1 calc R . .
C18 C 0.9540(5) 0.8597(4) 0.0762(4) 0.0640(10) Uani 1 1 d . . .
H18A H 0.9260 0.7790 -0.0045 0.096 Uiso 1 1 calc R . .
H18B H 1.0197 0.8409 0.1319 0.096 Uiso 1 1 calc R . .
H18C H 1.0212 0.9518 0.0745 0.096 Uiso 1 1 calc R . .
C19 C 0.7682(4) 1.1913(3) 0.1780(3) 0.0520(9) Uani 1 1 d . . .
H19A H 0.7034 1.1898 0.2408 0.078 Uiso 1 1 calc R . .
H19B H 0.8074 1.2900 0.1821 0.078 Uiso 1 1 calc R . .
H19C H 0.8663 1.1643 0.1901 0.078 Uiso 1 1 calc R . .
H6 H 0.766(5) 0.821(4) 0.146(4) 0.071(14) Uiso 1 1 d . . .
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_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Cr1 O7 94.16(8) . .
O4 Cr1 O1 169.35(9) . .
O7 Cr1 O1 92.84(8) . .
O4 Cr1 N1 91.41(9) . .
O7 Cr1 N1 171.64(9) . .
O1 Cr1 N1 82.57(9) . .
O4 Cr1 O7 95.21(9) . 2_675
O7 Cr1 O7 81.36(8) . 2_675
O1 Cr1 O7 93.78(8) . 2_675
N1 Cr1 O7 91.93(9) . 2_675
O4 Cr1 O6 84.77(10) . .
O7 Cr1 O6 94.70(9) . .
O1 Cr1 O6 86.66(10) . .
N1 Cr1 O6 92.02(10) . .
O7 Cr1 O6 176.05(8) 2_675 .
C1 O1 Cr1 113.78(17) . .
C8 O2 C7 122.8(2) . .
C12 O4 Cr1 128.36(18) . .
C14 O5 C17 118.2(3) . .
C18 O6 Cr1 131.6(2) . .
C18 O6 H6 113(3) . .
Cr1 O6 H6 105(3) . .
C19 O7 Cr1 121.40(19) . .
C19 O7 Cr1 124.11(18) . 2_675
Cr1 O7 Cr1 98.64(8) . 2_675
C10 N1 C9 124.9(2) . .
C10 N1 Cr1 124.9(2) . .
C9 N1 Cr1 110.19(17) . .
O1 C1 C9 120.7(2) . .
O1 C1 C2 120.2(2) . .
C9 C1 C2 119.1(2) . .
C3 C2 C7 118.5(3) . .
C3 C2 C1 123.8(3) . .
C7 C2 C1 117.7(3) . .
C4 C3 C2 120.4(3) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C5 C4 C3 119.1(3) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C6 C5 C4 122.2(3) . .
C6 C5 H5 118.9 . .
C4 C5 H5 118.9 . .
C5 C6 C7 118.6(3) . .
C5 C6 H6A 120.7 . .
C7 C6 H6A 120.7 . .
C6 C7 O2 117.7(3) . .
C6 C7 C2 121.2(3) . .
O2 C7 C2 121.1(3) . .
O3 C8 O2 115.4(3) . .
O3 C8 C9 127.6(3) . .
O2 C8 C9 116.9(2) . .
C1 C9 C8 122.4(3) . .
C1 C9 N1 112.7(2) . .
C8 C9 N1 124.9(3) . .
N1 C10 C11 125.1(3) . .
N1 C10 H10 117.5 . .
C11 C10 H10 117.5 . .
C12 C11 C10 123.6(3) . .
C12 C11 C16 117.9(3) . .
C10 C11 C16 118.5(3) . .
O4 C12 C13 117.5(2) . .
O4 C12 C11 123.8(3) . .
C13 C12 C11 118.6(3) . .
C14 C13 C12 121.2(3) . .
C14 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
C13 C14 O5 124.0(3) . .
C13 C14 C15 120.7(3) . .
O5 C14 C15 115.2(3) . .
C16 C15 C14 119.4(3) . .
C16 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
C15 C16 C11 122.1(3) . .
C15 C16 H16 118.9 . .
C11 C16 H16 118.9 . .
O5 C17 H17A 109.5 . .
O5 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O5 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O6 C18 H18A 109.5 . .
O6 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O6 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O7 C19 H19A 109.5 . .
O7 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O7 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 O4 1.8762(19) .
Cr1 O7 1.8831(18) .
Cr1 O1 1.9488(19) .
Cr1 N1 2.013(2) .
Cr1 O7 2.203(2) 2_675
Cr1 O6 2.309(3) .
O1 C1 1.294(3) .
O2 C8 1.379(3) .
O2 C7 1.379(4) .
O3 C8 1.219(3) .
O4 C12 1.306(3) .
O5 C14 1.372(3) .
O5 C17 1.420(4) .
O6 C18 1.393(4) .
O6 H6 0.76(4) .
O7 C19 1.408(3) .
O7 Cr1 2.203(2) 2_675
N1 C10 1.286(3) .
N1 C9 1.440(3) .
C1 C9 1.389(4) .
C1 C2 1.441(4) .
C2 C3 1.389(4) .
C2 C7 1.399(4) .
C3 C4 1.380(4) .
C3 H3 0.9300 .
C4 C5 1.376(5) .
C4 H4 0.9300 .
C5 C6 1.364(5) .
C5 H5 0.9300 .
C6 C7 1.375(4) .
C6 H6A 0.9300 .
C8 C9 1.414(4) .
C10 C11 1.422(4) .
C10 H10 0.9300 .
C11 C12 1.416(4) .
C11 C16 1.426(4) .
C12 C13 1.410(4) .
C13 C14 1.369(4) .
C13 H13 0.9300 .
C14 C15 1.393(4) .
C15 C16 1.356(4) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O4 Cr1 O1 C1 53.4(5) . . . .
O7 Cr1 O1 C1 -175.60(19) . . . .
N1 Cr1 O1 C1 -2.6(2) . . . .
O7 Cr1 O1 C1 -94.08(19) 2_675 . . .
O6 Cr1 O1 C1 89.8(2) . . . .
O7 Cr1 O4 C12 154.6(2) . . . .
O1 Cr1 O4 C12 -74.4(5) . . . .
N1 Cr1 O4 C12 -19.1(3) . . . .
O7 Cr1 O4 C12 72.9(2) 2_675 . . .
O6 Cr1 O4 C12 -111.0(2) . . . .
O4 Cr1 O6 C18 -173.7(3) . . . .
O7 Cr1 O6 C18 -79.9(3) . . . .
O1 Cr1 O6 C18 12.7(3) . . . .
N1 Cr1 O6 C18 95.1(3) . . . .
O4 Cr1 O7 C19 44.6(2) . . . .
O1 Cr1 O7 C19 -127.4(2) . . . .
O7 Cr1 O7 C19 139.2(2) 2_675 . . .
O6 Cr1 O7 C19 -40.5(2) . . . .
O4 Cr1 O7 Cr1 -94.65(9) . . . 2_675
O1 Cr1 O7 Cr1 93.39(9) . . . 2_675
O7 Cr1 O7 Cr1 0.0 2_675 . . 2_675
O6 Cr1 O7 Cr1 -179.73(9) . . . 2_675
O4 Cr1 N1 C10 13.5(3) . . . .
O1 Cr1 N1 C10 -175.3(3) . . . .
O7 Cr1 N1 C10 -81.8(3) 2_675 . . .
O6 Cr1 N1 C10 98.3(3) . . . .
O4 Cr1 N1 C9 -169.43(19) . . . .
O1 Cr1 N1 C9 1.76(18) . . . .
O7 Cr1 N1 C9 95.31(19) 2_675 . . .
O6 Cr1 N1 C9 -84.61(19) . . . .
Cr1 O1 C1 C9 3.1(3) . . . .
Cr1 O1 C1 C2 -176.7(2) . . . .
O1 C1 C2 C3 1.0(5) . . . .
C9 C1 C2 C3 -178.8(3) . . . .
O1 C1 C2 C7 -179.9(3) . . . .
C9 C1 C2 C7 0.3(4) . . . .
C7 C2 C3 C4 -0.5(5) . . . .
C1 C2 C3 C4 178.6(3) . . . .
C2 C3 C4 C5 0.0(5) . . . .
C3 C4 C5 C6 0.5(6) . . . .
C4 C5 C6 C7 -0.6(6) . . . .
C5 C6 C7 O2 -179.7(3) . . . .
C5 C6 C7 C2 0.2(5) . . . .
C8 O2 C7 C6 178.6(3) . . . .
C8 O2 C7 C2 -1.3(4) . . . .
C3 C2 C7 C6 0.4(5) . . . .
C1 C2 C7 C6 -178.8(3) . . . .
C3 C2 C7 O2 -179.7(3) . . . .
C1 C2 C7 O2 1.1(4) . . . .
C7 O2 C8 O3 178.9(3) . . . .
C7 O2 C8 C9 0.1(4) . . . .
O1 C1 C9 C8 178.6(3) . . . .
C2 C1 C9 C8 -1.6(4) . . . .
O1 C1 C9 N1 -1.5(4) . . . .
C2 C1 C9 N1 178.3(2) . . . .
O3 C8 C9 C1 -177.2(3) . . . .
O2 C8 C9 C1 1.4(4) . . . .
O3 C8 C9 N1 2.9(5) . . . .
O2 C8 C9 N1 -178.4(3) . . . .
C10 N1 C9 C1 176.3(3) . . . .
Cr1 N1 C9 C1 -0.7(3) . . . .
C10 N1 C9 C8 -3.8(5) . . . .
Cr1 N1 C9 C8 179.2(2) . . . .
C9 N1 C10 C11 179.1(3) . . . .
Cr1 N1 C10 C11 -4.2(4) . . . .
N1 C10 C11 C12 -6.1(5) . . . .
N1 C10 C11 C16 176.8(3) . . . .
Cr1 O4 C12 C13 -166.2(2) . . . .
Cr1 O4 C12 C11 15.3(4) . . . .
C10 C11 C12 O4 0.8(5) . . . .
C16 C11 C12 O4 178.0(3) . . . .
C10 C11 C12 C13 -177.6(3) . . . .
C16 C11 C12 C13 -0.4(4) . . . .
O4 C12 C13 C14 -178.4(3) . . . .
C11 C12 C13 C14 0.2(5) . . . .
C12 C13 C14 O5 178.7(3) . . . .
C12 C13 C14 C15 -0.5(5) . . . .
C17 O5 C14 C13 -2.5(5) . . . .
C17 O5 C14 C15 176.8(3) . . . .
C13 C14 C15 C16 1.1(5) . . . .
O5 C14 C15 C16 -178.2(3) . . . .
C14 C15 C16 C11 -1.3(5) . . . .
C12 C11 C16 C15 1.0(5) . . . .
C10 C11 C16 C15 178.3(3) . . . .
