#------------------------------------------------------------------------------
#$Date: 2024-08-31 05:04:50 +0300 (Sat, 31 Aug 2024) $
#$Revision: 294311 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/32/2023242.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_2023242
loop_
_publ_author_name
'Domasevitch, Kostiantyn V.'
'Senchyk, Ganna A.'
'Ponomarova, Vira V.'
'Lysenko, Andrey B.'
'Krautscheid, Harald'
_publ_section_title
;
Three-dimensional alkaline earth metal--organic framework
poly[[\m-aqua-aquabis(\m3-carbamoylcyanonitrosomethanido)barium]
monohydrate] and its thermal decomposition
;
_journal_coeditor_code YZ2057
_journal_issue 9
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 986
_journal_page_last 992
_journal_paper_doi 10.1107/S2056989024008375
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Ba (C3 H2 N3 O2)2 (H2 O1)2], H2 O'
_chemical_formula_moiety 'C6 H8 Ba N6 O6, H2 O'
_chemical_formula_sum 'C6 H10 Ba N6 O7'
_chemical_formula_weight 415.54
_chemical_name_systematic
;
Poly[[\m-aqua-aquabis(\m~3~-carbamoylcyanonitrosomethanido)barium]
monohydrate]
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 31
_space_group_name_Hall 'P 2ac -2'
_space_group_name_H-M_alt 'P m n 21'
_atom_sites_solution_hydrogens difmap
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 13.6667(17)
_cell_length_b 4.4102(7)
_cell_length_c 11.2816(14)
_cell_measurement_reflns_used 3251
_cell_measurement_temperature 173(2)
_cell_measurement_theta_max 29.441
_cell_measurement_theta_min 4.622
_cell_volume 679.97(16)
_computing_cell_refinement
;
X-AREA 1.76 (Stoe & Cie, 2016)
;
_computing_data_collection
;
X-AREA 1.76 (Stoe & Cie, 2016)
;
_computing_data_reduction
;
X-AREA 1.76 (Stoe & Cie, 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
WinGX 1.70.01 (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type 'Stoe Image plate diffraction system-2T'
_diffrn_measurement_method '\f oscillation scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0162
_diffrn_reflns_av_unetI/netI 0.0133
_diffrn_reflns_limit_h_max 18
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_k_max 6
_diffrn_reflns_limit_k_min -5
_diffrn_reflns_limit_l_max 13
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_number 3251
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 29.441
_diffrn_reflns_theta_min 4.622
_diffrn_source 'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu 2.962
_exptl_absorpt_correction_T_max 0.3994
_exptl_absorpt_correction_T_min 0.3099
_exptl_absorpt_correction_type numerical
_exptl_absorpt_process_details
;
[X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)]
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 2.030
_exptl_crystal_description prism
_exptl_crystal_F_000 400
_exptl_crystal_size_max 0.220
_exptl_crystal_size_mid 0.180
_exptl_crystal_size_min 0.150
_refine_diff_density_max 0.724
_refine_diff_density_min -1.866
_refine_ls_abs_structure_details
;
Flack x determined using 668 quotients
[(I^+^)-(I^-^)]/[(I^+^)+(I^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack -0.013(14)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.154
_refine_ls_hydrogen_treatment refall
_refine_ls_matrix_type full
_refine_ls_number_parameters 119
_refine_ls_number_reflns 1696
_refine_ls_number_restraints 13
_refine_ls_restrained_S_all 1.150
_refine_ls_R_factor_all 0.0171
_refine_ls_R_factor_gt 0.0169
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0318P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0428
_refine_ls_wR_factor_ref 0.0429
_reflns_number_gt 1688
_reflns_number_total 1696
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yz2057.cif
_cod_data_source_block I
_cod_database_code 2023242
_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 0.562
_shelx_estimated_absorpt_t_max 0.665
_shelx_hkl_file
;
18 1 -3 248.03 4.30
18 -1 -3 261.48 4.10
18 1 -2 11.96 2.47
18 -1 -2 9.64 2.34
18 1 -1 218.56 3.24
18 -1 -1 232.14 3.32
18 -1 0 43.42 2.49
18 0 -4 248.23 4.19
18 0 -3 -1.16 3.35
18 0 -2 248.86 4.10
18 0 -1 2.89 3.21
17 -2 -4 30.74 2.44
17 2 -4 32.37 2.77
17 2 -3 227.85 4.24
17 -2 -3 216.35 3.80
17 -2 -2 42.80 3.34
17 2 -2 41.41 2.69
17 -2 -1 215.75 3.81
17 2 -1 196.78 4.10
17 -2 0 93.16 3.43
17 -1 -6 174.53 3.77
17 1 -6 173.33 3.05
17 -1 -5 30.41 3.21
17 1 -5 29.12 2.55
17 -1 -4 233.09 3.80
17 1 -4 239.48 3.98
17 -1 -3 43.62 2.28
17 1 -3 49.39 3.37
17 -1 -2 292.46 4.02
17 1 -2 289.03 4.08
17 -1 -1 3.25 3.07
17 1 -1 3.87 3.14
17 -1 0 165.31 3.53
17 0 -6 0.26 2.31
17 0 -5 255.62 3.29
17 0 -4 0.52 3.16
17 0 -3 358.26 4.40
17 0 -2 2.41 2.99
17 0 -1 379.66 4.45
16 -3 -3 138.02 3.75
16 -3 -2 145.46 3.75
16 -3 -1 96.29 3.56
16 -3 0 52.38 2.55
16 -2 -6 211.47 3.78
16 -2 -5 25.73 3.19
16 -2 -4 262.02 3.85
16 2 -3 57.97 3.51
16 -2 -3 59.34 3.12
16 2 -2 258.39 4.02
16 -2 -2 241.50 3.00
16 2 -1 157.30 3.72
16 -2 -1 152.46 3.37
16 -2 0 310.47 3.92
16 -1 -7 308.95 4.17
16 1 -7 301.98 4.30
16 -1 -6 10.86 2.16
16 1 -6 8.43 3.34
16 -1 -5 181.70 3.45
16 1 -5 195.79 3.73
16 1 -4 23.82 3.15
16 -1 -4 20.67 2.13
16 -1 -3 299.19 3.83
16 1 -3 314.94 3.89
16 -1 -2 45.01 2.93
16 1 -2 43.99 3.03
16 1 -1 232.81 3.68
16 -1 -1 236.60 3.58
16 -1 0 5.02 2.73
16 0 -8 160.67 3.76
16 0 -7 -1.04 3.15
16 0 -6 294.10 4.05
16 0 -5 1.51 2.97
16 0 -4 415.22 4.50
16 0 -3 0.49 2.85
16 0 -2 484.23 4.76
16 0 -1 2.31 2.83
15 -3 -5 147.60 3.74
-15 3 -5 127.43 2.74
-15 3 -4 108.13 3.52
15 -3 -4 130.06 3.51
15 -3 -3 154.17 3.54
-15 3 -3 128.83 3.46
15 -3 -2 90.44 3.28
-15 3 -2 82.38 3.25
15 -3 -1 63.62 3.24
15 -3 0 186.28 2.86
-15 2 -8 52.91 3.33
-15 2 -7 180.28 3.61
15 -2 -7 181.81 3.67
15 -2 -6 77.85 3.20
-15 2 -6 71.70 3.12
-15 2 -5 206.44 3.42
15 -2 -5 221.19 3.58
15 -2 -4 88.28 3.07
15 -2 -3 304.48 3.73
15 -2 -2 94.87 3.12
15 -2 -1 365.27 3.35
15 2 -1 382.23 4.37
15 -2 0 47.72 2.91
15 -1 -9 14.68 3.15
15 -1 -8 205.07 3.68
15 -1 -7 41.95 3.00
15 1 -7 35.80 2.32
15 1 -6 313.65 3.99
15 -1 -6 307.62 3.83
15 1 -5 14.84 2.95
15 -1 -5 11.87 2.81
15 -1 -4 309.19 3.74
15 1 -4 329.79 3.29
15 -1 -3 10.85 2.67
15 1 -3 13.30 2.79
15 1 -2 318.81 3.90
15 -1 -2 308.46 3.27
15 1 -1 28.05 1.98
15 -1 -1 27.25 2.69
15 -1 0 413.22 4.20
15 0 -9 117.65 3.50
15 0 -8 -1.99 2.99
15 0 -7 296.74 3.98
15 0 -6 0.02 2.81
15 0 -5 587.60 5.17
15 0 -4 1.17 1.96
15 0 -3 511.96 4.82
15 0 -2 -1.90 2.57
15 0 -1 498.60 4.47
-14 4 -2 70.78 3.61
14 -4 -2 80.07 3.70
14 -4 -1 174.38 3.85
-14 4 -1 161.39 3.70
14 -4 0 47.83 2.59
14 -3 -7 153.22 3.75
14 -3 -6 106.14 3.40
-14 3 -6 107.39 2.64
14 -3 -5 160.58 3.52
-14 3 -5 145.99 3.45
14 -3 -4 104.44 3.27
-14 3 -4 96.66 2.45
14 -3 -3 120.06 3.27
-14 3 -3 122.77 3.21
-14 3 -2 123.79 3.25
14 -3 -2 118.62 3.25
-14 3 -1 173.29 3.25
14 -3 -1 191.28 3.40
14 -3 0 219.56 2.77
14 -2 -9 70.89 3.33
-14 2 -9 72.64 3.38
14 -2 -8 171.45 3.47
-14 2 -8 170.86 3.52
14 -2 -7 34.03 2.13
-14 2 -7 41.08 2.98
14 -2 -6 315.70 3.80
-14 2 -6 306.00 3.60
14 -2 -5 109.84 3.12
-14 2 -5 110.05 2.97
14 -2 -4 298.61 3.63
-14 2 -4 264.62 2.81
-14 2 -3 65.05 2.69
14 -2 -3 64.25 2.86
14 -2 -2 301.38 3.62
14 -2 -1 132.21 3.05
14 -2 0 375.99 3.32
14 -1 -10 16.83 3.09
14 -1 -9 205.33 3.66
14 -1 -8 19.68 2.85
14 -1 -7 212.55 2.85
14 -1 -6 24.16 2.75
14 -1 -5 439.64 4.25
14 -1 -4 28.25 1.92
14 1 -4 33.01 2.75
14 -1 -3 315.12 3.67
14 1 -3 338.33 3.27
14 -1 -2 21.70 2.59
14 1 -2 23.41 1.92
14 -1 -1 564.15 4.80
14 1 -1 600.75 5.06
14 -1 0 41.12 2.55
14 0 -10 244.33 4.02
14 0 -9 -0.41 2.97
14 0 -8 295.22 3.35
14 0 -7 -0.50 2.73
14 0 -6 430.31 4.37
14 0 -5 2.70 2.59
14 0 -4 368.18 4.05
14 0 -3 -0.19 2.46
14 0 -2 443.83 4.40
14 0 -1 3.23 2.42
-13 4 -4 189.77 2.97
13 -4 -4 184.55 3.86
13 -4 -3 43.01 3.30
-13 4 -3 33.77 3.30
-13 4 -2 167.69 3.61
13 -4 -2 186.13 3.67
13 -4 -1 121.90 3.51
-13 4 -1 106.24 3.38
13 -4 0 112.42 3.42
-13 3 -8 148.88 3.72
-13 3 -7 120.60 3.49
13 -3 -7 115.68 3.43
-13 3 -6 92.86 3.25
13 -3 -6 93.50 3.24
-13 3 -5 122.37 3.17
13 -3 -5 118.58 3.23
13 -3 -4 192.10 3.40
-13 3 -4 169.63 3.30
13 -3 -3 159.32 3.21
-13 3 -3 163.15 3.17
13 -3 -2 330.98 3.72
-13 3 -2 321.67 3.59
-13 3 -1 264.15 3.40
13 -3 -1 266.76 3.44
13 -3 0 208.98 3.39
-13 2 -10 54.36 2.52
-13 2 -9 106.79 3.30
13 -2 -9 115.40 3.36
-13 2 -8 30.52 2.12
13 -2 -8 32.70 2.11
-13 2 -7 327.98 3.74
13 -2 -7 343.73 3.87
-13 2 -6 107.03 2.94
13 -2 -6 107.28 3.00
-13 2 -5 426.48 3.78
13 -2 -5 428.29 4.05
-13 2 -4 143.77 2.83
13 -2 -4 136.48 2.99
-13 2 -3 179.63 2.95
13 -2 -3 175.56 3.06
-13 2 -2 95.58 2.60
13 -2 -2 91.87 2.74
13 -2 -1 378.84 3.60
13 -2 0 152.99 2.89
13 -1 -11 11.06 3.08
13 -1 -10 181.12 3.54
-13 1 -10 170.13 3.35
13 -1 -9 16.20 2.79
-13 1 -9 18.27 2.77
13 -1 -8 311.64 3.80
-13 1 -8 291.11 3.52
13 -1 -7 14.28 2.59
-13 1 -7 12.40 2.58
-13 1 -6 407.90 3.81
13 -1 -6 415.17 4.10
13 -1 -5 47.54 2.64
13 -1 -4 680.36 5.07
13 -1 -3 62.14 2.69
13 1 -2 600.67 4.92
13 -1 -2 577.83 4.64
13 -1 -1 35.79 2.50
13 1 -1 35.52 1.93
13 -1 0 486.50 3.88
13 0 -11 226.99 3.95
13 0 -10 0.12 2.85
13 0 -9 396.38 4.39
13 0 -8 2.99 2.63
13 0 -7 578.08 5.12
13 0 -6 1.46 1.73
13 0 -5 654.51 5.38
13 0 -4 1.89 2.45
13 0 -3 216.36 3.19
13 0 -2 1.32 2.31
13 0 -1 614.88 5.34
-12 4 -6 90.42 3.62
12 -4 -6 94.54 3.62
-12 4 -5 155.41 3.67
12 -4 -5 148.76 3.67
-12 4 -4 94.39 3.40
12 -4 -4 105.73 3.45
12 -4 -3 171.54 3.61
-12 4 -3 151.57 3.47
12 -4 -2 48.07 3.11
-12 4 -2 35.39 2.18
-12 4 -1 166.24 3.43
12 -4 -1 187.42 3.53
12 -4 0 50.54 3.17
-12 3 -9 119.79 3.60
12 -3 -9 135.27 3.73
-12 3 -8 127.12 3.46
12 -3 -7 155.56 3.41
-12 3 -7 141.63 3.36
-12 3 -6 156.42 3.34
12 -3 -6 164.64 3.30
-12 3 -5 194.18 2.58
12 -3 -5 204.65 3.43
-12 3 -4 175.39 3.10
12 -3 -4 165.26 2.52
12 -3 -3 323.52 3.65
-12 3 -3 329.25 3.46
12 -3 -2 259.83 3.37
-12 3 -2 260.55 3.25
12 -3 -1 248.83 3.36
-12 3 -1 239.16 3.21
12 -3 0 159.59 3.08
-12 2 -10 199.88 3.60
12 -2 -10 201.86 3.76
-12 2 -9 59.92 3.05
-12 2 -8 307.85 3.63
12 -2 -8 308.50 3.80
-12 2 -7 90.25 2.88
12 -2 -7 87.08 2.84
-12 2 -6 359.17 3.59
12 -2 -6 359.22 3.77
12 -2 -5 82.97 2.74
-12 2 -5 79.85 2.63
12 -2 -4 215.54 3.10
-12 2 -4 215.44 2.98
12 -2 -3 168.05 2.94
-12 2 -3 171.44 2.23
-12 2 -2 292.47 3.16
12 -2 -2 293.04 3.35
12 -2 -1 74.99 2.58
-12 2 -1 79.90 2.50
12 -2 0 578.23 3.81
-12 1 -11 146.03 3.36
-12 1 -10 27.36 2.84
12 -1 -10 31.60 2.82
-12 1 -9 299.44 3.59
12 -1 -9 307.84 3.89
12 -1 -8 53.71 2.71
-12 1 -8 54.77 2.65
12 -1 -7 365.33 3.84
-12 1 -7 363.13 3.56
12 -1 -6 29.45 2.45
-12 1 -6 32.42 2.39
-12 1 -5 363.38 3.44
12 -1 -5 371.87 3.80
-12 1 -4 6.11 2.21
12 -1 -4 5.34 2.37
12 -1 -3 1091.52 6.63
12 -1 -2 75.54 2.52
12 -1 -1 783.00 5.40
12 1 -1 796.09 6.05
12 -1 0 85.07 2.57
12 0 -12 350.26 4.74
12 0 -11 2.44 2.85
12 0 -10 239.13 3.70
12 0 -9 0.72 1.79
12 0 -8 343.72 3.97
12 0 -7 2.69 2.49
12 0 -6 591.59 5.11
12 0 -5 2.07 2.32
12 0 -4 437.65 4.24
12 0 -3 1.85 2.28
12 0 -2 557.99 4.98
12 0 -1 1.27 2.22
11 -4 -7 47.26 3.43
-11 4 -7 44.65 3.41
-11 4 -6 198.84 3.73
-11 4 -5 68.81 2.41
11 -4 -5 66.47 2.42
11 -4 -4 162.54 3.45
-11 4 -4 159.60 3.37
11 -4 -3 119.38 3.28
-11 4 -3 105.77 3.23
-11 4 -2 197.93 3.41
11 -4 -2 205.69 3.54
11 -4 -1 77.30 3.10
-11 4 -1 72.23 2.99
11 -4 0 235.91 3.57
-11 3 -10 116.28 3.54
11 -3 -10 121.20 3.73
-11 3 -9 85.31 2.51
11 -3 -9 87.17 3.32
11 -3 -8 156.24 3.48
-11 3 -8 146.53 3.38
-11 3 -7 182.01 3.32
11 -3 -6 234.69 3.53
-11 3 -6 228.26 3.38
11 -3 -5 174.28 2.58
-11 3 -5 191.95 3.19
11 -3 -4 269.65 3.43
-11 3 -4 281.55 3.30
11 -3 -3 298.14 3.46
-11 3 -3 319.56 3.39
-11 3 -2 256.33 3.15
11 -3 -2 263.34 3.31
11 -3 -1 187.48 3.02
-11 3 -1 192.17 3.00
11 -3 0 376.96 3.63
11 -2 -11 152.18 3.69
-11 2 -11 153.46 3.55
11 -2 -10 47.94 3.02
-11 2 -10 51.08 3.04
11 -2 -9 322.50 4.46
-11 2 -9 338.45 3.77
-11 2 -8 118.01 2.98
11 -2 -7 313.79 3.65
-11 2 -7 309.71 2.96
-11 2 -6 129.92 2.83
11 -2 -6 120.70 2.29
11 -2 -5 282.86 3.36
-11 2 -5 290.48 2.76
-11 2 -4 125.03 2.70
11 -2 -4 125.78 2.74
-11 2 -3 581.89 3.91
11 -2 -3 562.59 4.15
-11 2 -2 201.60 2.78
11 -2 -2 196.13 2.88
-11 2 -1 334.31 3.20
11 -2 -1 330.54 3.29
11 -2 0 23.63 2.31
-11 1 -12 145.66 3.58
11 -1 -12 162.29 3.73
-11 1 -11 24.52 2.81
-11 1 -10 248.21 3.44
11 -1 -10 245.56 3.63
11 -1 -9 16.02 2.56
-11 1 -9 15.90 2.49
11 -1 -8 512.66 4.49
-11 1 -8 503.43 4.11
-11 1 -7 73.68 1.96
11 -1 -7 68.37 2.61
11 -1 -6 430.44 4.00
-11 1 -6 423.10 3.70
11 -1 -5 39.03 2.32
-11 1 -5 41.06 2.26
11 -1 -4 902.89 5.73
-11 1 -4 844.72 4.67
-11 1 -3 54.32 1.72
11 -1 -3 54.01 2.45
11 -1 -2 1182.70 6.81
11 -1 -1 40.86 2.33
11 -1 0 632.55 4.55
11 0 -12 -0.08 2.82
11 0 -6 0.43 1.61
11 0 -5 492.12 4.56
11 0 -4 -0.06 1.55
11 0 -3 915.90 6.69
11 0 -2 0.53 2.18
11 0 -1 580.56 5.10
10 5 -3 54.21 3.79
10 -5 -3 64.53 3.62
-10 5 -3 47.05 3.64
10 -5 -2 213.86 3.99
-10 5 -2 198.51 3.94
10 5 -2 205.35 4.34
10 5 -1 11.86 3.74
-10 5 -1 8.38 3.28
10 -5 -1 10.40 2.42
10 -5 0 158.55 3.77
10 4 -8 97.33 3.68
-10 4 -8 91.85 3.53
10 -4 -8 90.91 4.40
10 -4 -7 170.18 3.89
-10 4 -7 168.25 2.82
10 4 -7 158.93 2.96
10 -4 -6 67.23 3.83
-10 4 -6 71.64 3.24
-10 4 -5 216.79 3.47
10 -4 -5 203.63 3.63
10 -4 -4 68.30 3.69
-10 4 -4 67.93 3.01
10 -4 -3 217.03 3.55
-10 4 -3 206.92 3.38
-10 4 -2 167.72 2.53
10 -4 -2 183.04 3.29
10 -4 -1 296.12 3.70
-10 4 -1 285.51 3.47
10 -4 0 127.10 3.15
10 -3 -10 166.32 4.54
-10 3 -10 185.17 3.67
-10 3 -9 195.67 3.54
10 -3 -9 188.78 3.68
10 -3 -8 119.67 3.23
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12 0 3 0.94 2.36
12 0 4 413.03 4.00
12 0 5 2.97 2.42
12 0 6 594.61 4.98
12 0 7 -0.74 2.68
12 0 8 339.49 4.65
12 0 9 0.38 2.99
12 0 10 224.53 4.26
12 0 11 2.27 3.73
12 1 0 89.75 2.61
12 -1 1 811.35 5.24
12 1 1 811.80 5.88
12 -1 2 78.56 2.56
12 1 2 77.41 2.59
12 1 3 1094.54 6.66
12 -1 3 1098.03 5.80
12 1 4 5.04 2.44
12 -1 4 3.37 1.72
12 1 5 426.79 4.26
12 -1 5 419.39 3.94
12 1 6 28.75 2.74
12 -1 6 30.83 2.63
12 -1 7 392.61 4.17
12 1 7 388.31 4.42
12 -1 8 52.77 2.24
12 1 8 53.83 3.09
12 -1 9 300.72 4.14
12 1 9 307.91 4.61
12 1 10 32.80 3.69
12 -1 10 34.89 3.35
12 -1 11 140.79 4.13
12 1 11 146.76 5.71
12 -2 1 68.16 2.58
12 2 2 316.38 3.88
12 -2 2 308.10 3.35
12 2 3 156.99 3.20
12 -2 3 152.75 2.88
12 -2 4 202.28 3.07
12 2 4 203.30 3.49
12 -2 5 81.75 2.82
12 2 5 79.65 3.07
12 -2 6 342.75 3.79
12 2 6 341.36 4.26
12 -2 7 94.49 2.39
12 2 7 92.08 3.38
12 -2 8 283.26 3.21
12 2 8 274.98 4.54
12 2 9 51.99 4.59
12 -2 9 53.91 2.48
12 2 10 190.18 6.18
12 -2 10 187.90 4.08
-12 3 0 166.33 3.05
12 -3 1 241.20 3.28
-12 3 1 228.17 2.70
12 -3 2 261.33 3.46
12 -3 3 343.41 3.60
12 3 3 351.54 4.66
12 -3 4 153.02 2.48
12 3 4 162.94 4.38
12 3 5 216.61 4.17
12 -3 5 241.40 3.54
12 3 6 170.27 4.75
12 -3 6 178.63 3.51
12 3 7 157.91 4.32
12 -3 7 157.81 3.64
12 3 8 139.53 5.46
12 -3 8 140.37 2.88
12 -3 9 133.63 3.97
12 3 9 130.78 6.46
-12 4 0 49.04 3.06
-12 4 1 165.93 3.41
12 -4 1 174.49 3.50
-12 4 2 36.86 3.06
12 -4 2 41.31 3.10
12 -4 3 144.28 2.70
12 -4 4 103.13 3.51
12 4 4 106.56 4.41
12 -4 5 161.49 3.82
12 4 5 147.83 4.90
12 -4 6 96.93 3.85
12 4 6 89.62 5.86
13 0 0 1.48 2.31
13 0 1 634.81 5.29
13 0 2 0.88 2.40
13 0 3 220.99 3.23
13 0 4 1.40 2.43
13 0 5 630.13 5.09
13 0 6 1.15 2.65
13 0 7 546.59 4.98
13 0 8 1.20 2.97
13 0 9 359.10 4.64
13 0 10 1.97 3.46
13 0 11 216.61 5.67
13 1 0 479.09 4.07
13 -1 1 38.18 1.85
13 1 1 42.07 2.62
13 -1 2 562.50 4.38
13 1 2 572.71 4.65
13 1 3 72.48 2.67
13 -1 3 74.38 2.11
13 1 4 738.66 5.51
13 -1 4 743.58 5.13
13 1 5 48.79 2.81
13 -1 5 46.58 2.74
13 1 6 440.13 4.48
13 -1 6 429.19 3.79
13 -1 7 15.36 2.86
13 1 7 16.57 2.86
13 -1 8 288.32 3.94
13 1 8 285.68 4.29
13 -1 9 21.25 3.21
13 1 9 15.91 3.35
13 1 10 168.77 5.34
13 -1 10 173.79 3.98
13 -1 11 7.75 3.82
13 2 1 375.53 3.62
13 -2 1 380.66 3.58
13 2 2 84.77 2.99
13 -2 2 84.23 2.75
13 2 3 155.23 3.35
13 -2 3 164.93 3.04
13 2 4 162.99 3.40
13 -2 4 161.48 3.08
13 2 5 435.75 4.65
13 -2 5 426.93 4.03
13 2 6 110.67 3.43
13 -2 6 112.94 3.21
13 2 7 319.81 4.61
13 -2 7 317.82 3.42
13 2 8 22.52 3.48
13 -2 8 25.50 3.27
13 2 9 105.43 4.31
13 -2 9 109.79 3.70
13 2 10 48.58 5.71
13 -2 10 45.65 3.85
-13 3 0 190.95 2.61
13 -3 1 284.26 3.58
13 -3 2 338.42 3.22
13 -3 3 197.74 3.34
13 3 3 198.06 4.04
13 -3 4 179.29 2.71
13 3 4 191.09 4.06
13 -3 5 112.75 3.36
13 3 5 115.69 3.87
13 3 6 89.56 4.66
13 -3 6 106.92 3.54
13 3 7 118.18 4.35
13 -3 7 124.24 3.73
13 3 8 146.49 5.86
13 -3 8 153.08 3.95
-13 4 0 105.85 2.56
-13 4 1 102.80 3.42
13 -4 1 117.09 3.48
13 -4 2 148.45 2.85
13 -4 3 36.98 2.55
13 -4 4 199.78 3.12
13 4 4 200.83 5.19
14 0 0 1054.06 7.75
14 0 1 -1.96 2.50
14 0 2 417.88 4.12
14 0 3 1.24 2.56
14 0 4 432.51 4.31
14 0 5 1.35 2.68
14 0 6 404.10 4.31
14 0 7 1.64 2.94
14 0 8 303.89 4.18
14 0 9 1.90 4.04
14 0 10 254.61 4.73
14 1 0 43.48 2.71
14 -1 1 581.15 4.69
14 1 1 581.46 4.85
14 -1 2 20.74 2.52
14 1 2 18.98 2.62
14 1 3 335.68 3.76
14 -1 3 335.18 3.17
14 1 4 29.31 2.76
14 -1 4 32.91 2.74
14 1 5 449.41 4.46
14 -1 5 450.66 4.34
14 1 6 22.85 3.00
14 -1 6 23.77 2.98
14 -1 7 211.15 3.70
14 1 7 212.34 3.83
14 -1 8 22.29 3.24
14 1 8 18.88 3.31
14 -1 9 189.14 4.03
14 1 9 179.09 5.00
14 1 10 13.80 5.01
14 -1 10 16.88 3.72
14 2 0 405.88 4.40
14 2 1 124.17 3.28
14 -2 1 118.21 2.92
14 2 2 288.09 3.90
14 -2 2 273.79 3.42
14 2 3 66.11 3.09
14 -2 3 62.00 2.20
14 2 4 306.74 4.11
14 -2 4 305.94 3.09
14 2 5 107.73 3.39
14 -2 5 112.73 3.26
14 2 6 283.22 4.91
14 -2 6 303.30 3.95
14 2 7 37.97 3.56
14 -2 7 37.47 3.28
14 -2 8 159.23 3.04
14 2 8 162.78 4.38
14 2 9 63.14 5.37
14 -2 9 72.20 3.84
14 -3 1 191.79 3.47
14 -3 2 132.70 3.31
14 3 2 131.95 3.86
14 -3 3 116.61 3.30
14 3 3 125.23 3.86
14 -3 4 99.58 3.45
14 3 4 96.47 3.81
14 -3 5 151.40 2.83
14 3 5 142.84 4.17
14 3 6 102.61 4.16
14 -3 6 100.27 3.72
14 3 7 144.14 4.90
14 -3 7 156.21 4.04
-14 4 0 37.02 2.43
14 -4 1 176.52 3.92
15 0 0 -0.27 2.58
15 0 1 473.35 4.64
15 0 2 -1.13 2.70
15 0 3 530.75 4.78
15 0 4 1.42 2.79
15 0 5 601.06 5.26
15 0 6 2.48 2.96
15 0 7 291.80 4.12
15 0 8 -1.15 3.32
15 0 9 111.88 3.95
15 1 0 414.79 4.30
15 -1 1 28.86 2.67
15 1 1 30.88 2.81
15 -1 2 353.64 3.93
15 1 2 335.48 3.90
15 1 3 10.36 2.80
15 -1 3 11.75 2.79
15 1 4 288.59 3.81
15 -1 4 290.13 3.79
15 1 5 14.70 2.98
15 -1 5 12.99 2.92
15 1 6 285.03 4.02
15 -1 6 291.62 4.02
15 -1 7 36.88 3.29
15 1 7 34.39 3.30
15 -1 8 186.06 4.00
15 1 8 185.77 4.17
15 -1 9 12.78 2.63
15 1 9 13.17 3.86
15 2 0 50.76 3.14
15 2 1 359.89 4.31
15 -2 1 376.41 3.89
15 2 2 95.95 3.35
15 -2 2 99.15 3.14
15 2 3 309.86 4.20
15 -2 3 310.14 3.17
15 2 4 86.62 3.38
15 -2 4 87.44 3.25
15 2 5 228.30 4.09
15 -2 5 225.41 2.94
15 2 6 71.52 3.57
15 -2 6 73.69 3.46
15 2 7 162.50 4.29
15 -2 7 173.77 3.89
15 -3 1 69.10 3.25
15 3 1 63.80 2.87
15 -3 2 85.63 2.55
15 3 2 84.47 3.86
15 -3 3 133.22 3.61
15 3 3 129.95 4.12
15 -3 4 112.43 3.72
15 3 4 106.98 4.10
15 -3 5 148.09 3.91
15 3 5 126.43 4.38
16 0 0 348.90 4.27
16 0 1 0.30 1.97
16 0 2 453.79 4.10
16 0 3 1.46 2.90
16 0 4 396.01 4.34
16 0 5 2.46 2.19
16 0 6 301.82 4.27
16 0 7 -0.78 3.39
16 0 8 150.86 4.06
16 1 0 6.91 2.91
16 -1 1 248.82 3.59
16 1 1 241.06 3.67
16 -1 2 41.97 2.13
16 1 2 41.71 2.20
16 1 3 288.19 3.89
16 -1 3 280.38 3.23
16 1 4 21.41 3.08
16 -1 4 18.49 3.09
16 1 5 150.53 3.60
16 -1 5 153.23 3.59
16 1 6 14.18 3.38
16 -1 6 14.30 3.37
16 -1 7 265.28 4.31
16 1 7 262.80 4.44
16 2 0 302.04 3.60
16 2 1 157.02 3.72
16 -2 1 160.64 2.75
16 2 2 249.05 4.06
16 -2 2 262.67 3.86
16 2 3 56.82 3.50
16 -2 3 58.95 2.50
16 2 4 236.51 3.41
16 -2 4 244.71 3.93
16 2 5 23.72 3.61
16 -2 5 27.42 3.43
16 2 6 203.33 4.45
16 -2 6 193.38 3.27
16 3 0 51.37 2.96
16 -3 1 82.86 3.59
16 3 1 76.71 4.14
16 -3 2 133.57 3.86
16 3 2 125.49 4.37
16 -3 3 127.95 2.98
16 3 3 118.59 4.37
17 0 0 0.12 2.09
17 0 1 401.37 4.53
17 0 2 1.09 3.07
17 0 3 370.35 4.34
17 0 4 0.99 2.23
17 0 5 255.82 4.11
17 0 6 0.03 3.46
17 1 0 153.74 2.80
17 -1 1 2.45 3.00
17 1 1 1.48 3.08
17 -1 2 279.61 4.07
17 1 2 270.60 3.99
17 1 3 40.89 3.31
17 -1 3 45.22 3.22
17 1 4 214.56 3.22
17 -1 4 222.06 3.92
17 1 5 25.26 3.51
17 -1 5 30.30 3.46
17 1 6 145.47 4.08
17 -1 6 144.43 3.99
17 2 0 100.91 3.75
17 2 1 204.71 4.10
17 -2 1 215.75 3.90
17 2 2 42.51 3.64
17 -2 2 44.02 3.46
17 2 3 188.03 4.22
17 -2 3 208.62 4.03
17 2 4 29.07 3.73
17 -2 4 31.35 2.56
18 0 0 309.02 4.38
18 0 1 -0.77 3.22
18 0 2 212.14 3.91
18 0 3 0.96 3.40
18 0 4 227.46 4.21
18 1 0 41.73 3.48
18 -1 1 234.84 4.16
18 1 1 221.54 4.03
18 1 2 10.78 3.40
18 -1 2 12.67 3.36
18 1 3 225.90 3.40
18 -1 3 243.80 4.13
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 13467
_shelx_res_file
;
TITL ip2-2743 in Pmn2(1)
ip2-2743m.res
created by SHELXL-2019/3 at 11:52:49 on 21-Aug-2024
CELL 0.71073 13.6667 4.4102 11.2816 90.000 90.000 90.000
ZERR 2.00 0.0017 0.0007 0.0014 0.000 0.000 0.000
LATT -1
SYMM 1/2 - X, - Y, 1/2 + Z
SYMM 1/2 + X, - Y, 1/2 + Z
SYMM - X, Y, Z
SFAC C H N O BA
UNIT 12 20 12 14 2
MERG 2
OMIT 1 0 -1
OMIT 0 0 -2
SADI 0.02 N3 H1 N3 H2
DANG 1.93 0.02 C3 H1 C3 H2
SADI 0.02 O1W H1W O1W H2W O2W H3W O3W H4W
DANG 1.39 0.02 H1W H2W H3W H3W_$5 H4W H4W_$5
EQIV $1 0.5-X, 1-Y, 0.5+Z
EQIV $2 X, 1+Y, Z
EQIV $3 0.5-X, -Y, -0.5+Z
EQIV $4 0.5-X, -Y, 0.5+Z
EQIV $5 -X, Y, Z
EQIV $6 X, -1+Y, Z
RTAB H..O H1 O1_$1
RTAB H..O H2 O1W
RTAB H..O H1W O3W
RTAB H..O H2W O3W_$2
RTAB H..O H3W O2_$3
RTAB H..O H4W N2_$4
RTAB O..O N3 O1_$1
RTAB O..O N3 O1W
RTAB O..O O1W O3W
RTAB O..O O1W O3W_$2
RTAB O..O O2W O2_$3
RTAB O..O O3W N2_$4
RTAB XHY N3 H1 O1_$1
RTAB XHY N3 H2 O1W
RTAB XHY O1W H1W O3W
RTAB XHY O1W H2W O3W_$2
RTAB XHY O2W H3W O2_$3
RTAB XHY O3W H4W N2_$4
FREE BA1 N1
FREE BA1 N1_$5
FREE BA1 BA1_$2
FREE BA1 BA1_$6
FMAP 2
PLAN 12
SIZE 0.15 0.18 0.22
ACTA
BOND $H
CONF
LIST 4
L.S. 8
TEMP -100.00
WGHT 0.031800
FVAR 0.53489
BA1 5 0.000000 0.710829 0.460092 10.50000 0.01474 0.01439 =
0.01620 0.00097 0.00000 0.00000
O1 4 0.124599 0.219287 0.496450 11.00000 0.02198 0.02586 =
0.02482 0.00029 -0.00877 -0.00153
O2 4 0.356093 0.264080 0.788407 11.00000 0.03100 0.03447 =
0.03590 -0.00405 -0.01975 0.00290
N1 3 0.154826 0.342832 0.595824 11.00000 0.01860 0.02097 =
0.02171 0.00031 -0.00304 -0.00230
N2 3 0.344795 -0.137851 0.522961 11.00000 0.03588 0.04258 =
0.03911 -0.00621 0.00313 0.01077
N3 3 0.231934 0.603613 0.797076 11.00000 0.03058 0.02901 =
0.02337 -0.00449 -0.00367 0.00207
C1 1 0.238742 0.244743 0.637507 11.00000 0.01841 0.01897 =
0.01986 0.00319 -0.00286 -0.00206
C2 1 0.297875 0.027103 0.574757 11.00000 0.02076 0.02684 =
0.02346 -0.00046 -0.00462 -0.00061
C3 1 0.279633 0.373049 0.747979 11.00000 0.02109 0.02428 =
0.01953 0.00218 -0.00433 -0.00536
O1W 4 0.000000 0.844020 0.708166 10.50000 0.08807 0.02158 =
0.02403 0.00130 0.00000 0.00000
O2W 4 0.000000 0.209281 0.285568 10.50000 0.02636 0.03101 =
0.02795 -0.00243 0.00000 0.00000
O3W 4 0.000000 0.357717 0.865285 10.50000 0.02835 0.03514 =
0.02777 0.00811 0.00000 0.00000
H1 2 0.252510 0.681290 0.863657 11.00000 0.05089
H2 2 0.178197 0.666012 0.764583 11.00000 0.02656
H1W 2 0.000000 0.712427 0.763356 10.50000 0.04204
H2W 2 0.000000 1.018877 0.740366 10.50000 0.03606
H3W 2 0.050865 0.192266 0.242920 11.00000 0.07025
H4W 2 0.050797 0.333690 0.906359 11.00000 0.04845
HKLF 4
REM ip2-2743 in Pmn2(1)
REM wR2 = 0.0429, GooF = S = 1.154, Restrained GooF = 1.150 for all data
REM R1 = 0.0169 for 1688 Fo > 4sig(Fo) and 0.0171 for all 1696 data
REM 119 parameters refined using 13 restraints
END
WGHT 0.0318 0.0000
REM Highest difference peak 0.724, deepest hole -1.866, 1-sigma level 0.113
Q1 1 0.0000 0.5963 0.3824 10.50000 0.05 0.72
Q2 1 0.0000 0.5919 0.5357 10.50000 0.05 0.68
Q3 1 0.0000 0.8164 0.3752 10.50000 0.05 0.44
Q4 1 0.0617 0.7271 0.3813 11.00000 0.05 0.38
Q5 1 0.0000 -0.0586 0.3354 10.50000 0.05 0.37
Q6 1 0.0000 0.8250 0.5424 10.50000 0.05 0.34
Q7 1 0.0627 0.7232 0.5395 11.00000 0.05 0.34
Q8 1 0.0000 0.4551 0.5830 10.50000 0.05 0.33
Q9 1 0.0000 0.4659 0.3436 10.50000 0.05 0.33
Q10 1 0.0000 0.9604 0.5792 10.50000 0.05 0.31
Q11 1 0.1072 0.4069 0.6246 11.00000 0.05 0.30
Q12 1 0.1171 0.6429 0.5545 11.00000 0.05 0.28
;
_shelx_res_checksum 49779
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, z+1/2'
'-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
Ba Ba1 0.000000 0.71083(4) 0.46009(2) 0.01511(8) Uani d 1 . .
O O1 0.1246(2) 0.2193(6) 0.4964(3) 0.0242(6) Uani d 1 . .
O O2 0.3561(3) 0.2641(7) 0.7884(4) 0.0338(7) Uani d 1 . .
N N1 0.1548(2) 0.3428(7) 0.5958(3) 0.0204(6) Uani d 1 . .
N N2 0.3448(3) -0.1379(11) 0.5230(4) 0.0392(8) Uani d 1 . .
N N3 0.2319(3) 0.6036(9) 0.7971(3) 0.0277(6) Uani d 1 . .
C C1 0.2387(3) 0.2447(9) 0.6375(4) 0.0191(6) Uani d 1 . .
C C2 0.2979(2) 0.0271(9) 0.5748(3) 0.0237(7) Uani d 1 . .
C C3 0.2796(2) 0.3730(9) 0.7480(3) 0.0216(6) Uani d 1 . .
O O1W 0.000000 0.8440(11) 0.7082(5) 0.0446(12) Uani d 1 . .
O O2W 0.000000 0.2093(9) 0.2856(4) 0.0284(9) Uani d 1 . .
O O3W 0.000000 0.3577(11) 0.8653(4) 0.0304(8) Uani d 1 . .
H H1 0.253(5) 0.681(12) 0.864(4) 0.05(2) Uiso d 1 . .
H H2 0.178(3) 0.666(9) 0.765(5) 0.027(12) Uiso d 1 . .
H H1W 0.000000 0.712(13) 0.763(7) 0.04(3) Uiso d 1 . .
H H2W 0.000000 1.019(8) 0.740(6) 0.04(2) Uiso d 1 . .
H H3W 0.0509(10) 0.192(17) 0.243(5) 0.07(3) Uiso d 1 . .
H H4W 0.0508(10) 0.334(15) 0.906(5) 0.048(18) Uiso d 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
Ba1 0.01474(10) 0.01439(11) 0.01620(11) 0.000 0.000 0.0010(3)
O1 0.0220(12) 0.0259(12) 0.0248(14) -0.0015(8) -0.0088(9) 0.0003(9)
O2 0.0310(16) 0.0345(14) 0.0359(19) 0.0029(11) -0.0197(14) -0.0041(12)
N1 0.0186(12) 0.0210(13) 0.0217(15) -0.0023(11) -0.0030(10) 0.0003(11)
N2 0.0359(18) 0.0426(19) 0.039(2) 0.0108(17) 0.0031(15) -0.0062(18)
N3 0.0306(16) 0.0290(18) 0.0234(17) 0.0021(15) -0.0037(12) -0.0045(14)
C1 0.0184(15) 0.0190(15) 0.0199(18) -0.0021(12) -0.0029(12) 0.0032(12)
C2 0.0208(14) 0.0268(16) 0.0235(17) -0.0006(12) -0.0046(11) -0.0005(13)
C3 0.0211(13) 0.0243(15) 0.0195(16) -0.0054(13) -0.0043(11) 0.0022(13)
O1W 0.088(4) 0.022(2) 0.024(2) 0.000 0.000 0.0013(18)
O2W 0.026(2) 0.031(2) 0.028(2) 0.000 0.000 -0.0024(15)
O3W 0.0283(18) 0.035(2) 0.028(2) 0.000 0.000 0.0081(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'
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'
Ba Ba -0.3244 2.2819 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Ba1 O2 3_464 2_564 90.78(19) ?
O2 Ba1 O1 3_464 4 72.50(10) ?
O2 Ba1 O1 2_564 4 124.70(9) ?
O2 Ba1 O1 3_464 . 124.70(9) ?
O2 Ba1 O1 2_564 . 72.50(10) ?
O1 Ba1 O1 4 . 75.32(12) ?
O2 Ba1 O1 3_464 1_565 119.71(9) ?
O2 Ba1 O1 2_564 1_565 69.11(10) ?
O1 Ba1 O1 4 1_565 163.22(13) ?
O1 Ba1 O1 . 1_565 103.07(9) ?
O2 Ba1 O1 3_464 4_565 69.11(10) ?
O2 Ba1 O1 2_564 4_565 119.71(8) ?
O1 Ba1 O1 4 4_565 103.07(9) ?
O1 Ba1 O1 . 4_565 163.22(13) ?
O1 Ba1 O1 1_565 4_565 73.52(12) ?
O2 Ba1 O1W 3_464 . 132.68(9) ?
O2 Ba1 O1W 2_564 . 132.68(9) ?
O1 Ba1 O1W 4 . 90.90(10) ?
O1 Ba1 O1W . . 90.90(10) ?
O1 Ba1 O1W 1_565 . 72.36(10) ?
O1 Ba1 O1W 4_565 . 72.36(10) ?
O2 Ba1 O2W 3_464 1_565 60.16(8) ?
O2 Ba1 O2W 2_564 1_565 60.16(8) ?
O1 Ba1 O2W 4 1_565 132.66(8) ?
O1 Ba1 O2W . 1_565 132.66(8) ?
O1 Ba1 O2W 1_565 1_565 60.60(9) ?
O1 Ba1 O2W 4_565 1_565 60.60(9) ?
O1W Ba1 O2W . 1_565 120.00(13) ?
O2 Ba1 O2W 3_464 . 64.14(9) ?
O2 Ba1 O2W 2_564 . 64.14(9) ?
O1 Ba1 O2W 4 . 61.11(9) ?
O1 Ba1 O2W . . 61.11(9) ?
O1 Ba1 O2W 1_565 . 133.20(8) ?
O1 Ba1 O2W 4_565 . 133.20(8) ?
O1W Ba1 O2W . . 143.53(14) ?
O2W Ba1 O2W 1_565 . 96.48(15) ?
N1 O1 Ba1 . . 89.72(19) ?
N1 O1 Ba1 . 1_545 129.7(2) ?
Ba1 O1 Ba1 . 1_545 103.07(9) ?
C3 O2 Ba1 . 2_565 147.6(3) ?
C1 N1 O1 . . 116.4(3) ?
C3 N3 H1 . . 120(3) ?
C3 N3 H2 . . 119(3) ?
H1 N3 H2 . . 121(5) ?
N1 C1 C2 . . 122.2(4) ?
N1 C1 C3 . . 120.4(3) ?
C2 C1 C3 . . 117.2(3) ?
N2 C2 C1 . . 178.0(4) ?
O2 C3 N3 . . 123.9(4) ?
O2 C3 C1 . . 118.8(4) ?
N3 C3 C1 . . 117.3(3) ?
Ba1 O1W H1W . . 125(6) ?
Ba1 O1W H2W . . 127(5) ?
H1W O1W H2W . . 108(6) ?
Ba1 O2W Ba1 1_545 . 96.48(15) ?
Ba1 O2W H3W 1_545 . 108(5) ?
Ba1 O2W H3W . . 116(4) ?
Ba1 O2W H3W 1_545 4 108(5) ?
Ba1 O2W H3W . 4 116(4) ?
H3W O2W H3W . 4 110(7) ?
H4W O3W H4W . 4 111(6) ?
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
Ba1 O2 3_464 2.763(3) y
Ba1 O2 2_564 2.763(3) y
Ba1 O1 4 2.787(3) y
Ba1 O1 . 2.787(3) y
Ba1 O1 1_565 2.845(3) y
Ba1 O1 4_565 2.845(3) y
Ba1 O1W . 2.860(5) y
Ba1 O2W 1_565 2.951(5) y
Ba1 O2W . 2.961(4) y
O1 N1 . 1.313(4) ?
O2 C3 . 1.237(5) ?
N1 C1 . 1.313(5) ?
N2 C2 . 1.132(5) ?
N3 C3 . 1.329(5) ?
N3 H1 . 0.87(3) ?
N3 H2 . 0.87(3) ?
C1 C2 . 1.441(5) ?
C1 C3 . 1.478(5) ?
O1W H1W . 0.85(3) ?
O1W H2W . 0.85(3) ?
O2W H3W . 0.85(3) ?
O2W H3W 4 0.85(3) ?
O3W H4W . 0.84(3) ?
O3W H4W 4 0.84(3) ?
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
_geom_hbond_publ_flag
N3 H1 O1 2_565 0.87(3) 2.29(5) 3.084(5) 151(5) yes
N3 H2 O1W . 0.87(3) 2.64(3) 3.490(4) 169(5) yes
O1W H1W O3W . 0.85(3) 1.94(3) 2.782(7) 169(9) yes
O1W H2W O3W 1_565 0.85(3) 2.05(4) 2.877(7) 162(7) yes
O2W H3W O2 2_554 0.85(3) 2.44(7) 2.868(4) 112(6) yes
O3W H4W N2 2_555 0.84(3) 2.12(4) 2.933(5) 161(5) yes
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
Ba1 O1 N1 C1 . . . . -160.6(3) ?
Ba1 O1 N1 C1 1_545 . . . 92.6(4) ?
O1 N1 C1 C2 . . . . 3.7(6) ?
O1 N1 C1 C3 . . . . 179.1(3) ?
Ba1 O2 C3 N3 2_565 . . . -2.3(8) ?
Ba1 O2 C3 C1 2_565 . . . 176.7(4) ?
N1 C1 C3 O2 . . . . 176.0(4) ?
C2 C1 C3 O2 . . . . -8.3(6) ?
N1 C1 C3 N3 . . . . -4.9(5) ?
C2 C1 C3 N3 . . . . 170.8(4) ?