#------------------------------------------------------------------------------
#$Date: 2024-01-07 12:50:26 +0100 (Sun, 07 Jan 2024) $
#$Revision: 288942 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/29/2022940.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_2022940
loop_
_publ_author_name
'Kuzevanova, Iryna S.'
'Vynohradov, Oleksandr S.'
'Pavlenko, Vadim A.'
'Malinkin, Sergey O.'
'Shova, Sergiu'
'Fritsky, Igor O.'
'Seredyuk, Maksym'
_publ_section_title
;
Crystal structure of polymeric bis(3-amino-1H-pyrazole)cadmium dibromide
;
_journal_coeditor_code TX2078
_journal_issue 12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 1151
_journal_page_last 1154
_journal_paper_doi 10.1107/S2056989023009751
_journal_volume 79
_journal_year 2023
_chemical_formula_iupac '[Cd Br2 (C3 H5 N3)2]'
_chemical_formula_moiety 'C6 H10 Br2 Cd N6'
_chemical_formula_sum 'C6 H10 Br2 Cd N6'
_chemical_formula_weight 438.42
_chemical_name_systematic
catena-Poly[[dibromidocadmium(II)]-bis(\m-3-amino-1H-pyrazole)-\k^2^N^3^:N^2^;\k^2^N^2^:N^3^]
_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 83.585(4)
_cell_angle_beta 79.907(4)
_cell_angle_gamma 86.833(3)
_cell_formula_units_Z 1
_cell_length_a 5.0515(2)
_cell_length_b 6.7912(3)
_cell_length_c 8.7083(6)
_cell_measurement_reflns_used 4554
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 76.5580
_cell_measurement_theta_min 5.1670
_cell_volume 292.09(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 293(2)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0363
_diffrn_reflns_av_unetI/netI 0.0160
_diffrn_reflns_limit_h_max 6
_diffrn_reflns_limit_h_min -6
_diffrn_reflns_limit_k_max 8
_diffrn_reflns_limit_k_min -8
_diffrn_reflns_limit_l_max 10
_diffrn_reflns_limit_l_min -10
_diffrn_reflns_number 5241
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 76.787
_diffrn_reflns_theta_min 5.187
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 22.830
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.21227
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour 'clear light colourless'
_exptl_crystal_density_diffrn 2.492
_exptl_crystal_description needle
_exptl_crystal_F_000 206
_exptl_crystal_size_max 0.15
_exptl_crystal_size_mid 0.02
_exptl_crystal_size_min 0.02
_refine_diff_density_max 0.944
_refine_diff_density_min -0.838
_refine_ls_extinction_coef 0.0028(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref 1.272
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 71
_refine_ls_number_reflns 1122
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.272
_refine_ls_R_factor_all 0.0454
_refine_ls_R_factor_gt 0.0452
_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^)+(0.0297P)^2^+5.2025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1335
_refine_ls_wR_factor_ref 0.1336
_reflns_number_gt 1114
_reflns_number_total 1122
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file tx2078sup1.cif
_cod_data_source_block I
_cod_depositor_comments 'Adding full bibliography for 2022940.cif.'
_cod_database_code 2022940
_cod_database_fobs_code 2022940
_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 0.131
_shelx_estimated_absorpt_t_max 0.658
_shelx_hkl_file
;
0 0 -1 2613.34 14.16
0 0 1 2630.70 13.06
0 0 -2 251.79 4.70
0 0 2 232.00 3.96
0 0 3 34.53 2.26
0 0 -3 34.55 2.26
0 0 3 33.08 1.81
0 0 -4 2020.14 13.84
0 0 4 1946.77 19.09
0 0 5 3991.23 32.19
0 0 -5 4225.25 25.33
0 0 -6 407.64 7.38
0 0 -6 415.00 9.03
0 0 -6 422.56 6.19
0 0 7 243.13 8.83
0 0 7 271.65 9.13
0 0 -7 226.36 5.49
0 0 -7 243.87 7.20
0 0 -7 250.96 4.88
0 0 -7 242.05 7.59
0 0 -7 252.48 6.35
0 0 -8 16.50 2.33
0 0 8 14.42 2.58
0 0 -8 16.50 1.91
0 0 8 19.38 2.71
0 0 -8 17.31 1.75
0 0 -9 693.38 11.45
0 0 -9 661.17 9.92
0 0 -9 668.62 8.53
0 0 -10 239.91 4.87
0 0 -10 250.52 4.00
0 1 -9 41.55 2.56
0 1 -9 38.47 1.96
0 1 -8 8.24 1.29
0 1 -8 8.43 1.58
0 -1 8 5.34 2.00
0 1 -8 7.56 1.99
0 -1 7 145.77 6.48
0 1 -7 150.98 5.88
0 1 -7 148.07 4.95
0 1 -7 146.98 3.98
0 1 -7 142.94 4.14
0 -1 6 1502.79 20.63
0 1 -6 1457.89 15.83
0 1 -6 1465.99 12.63
0 1 -6 1543.33 15.16
0 1 -6 1517.88 13.95
0 1 -6 1552.09 17.57
0 1 -6 1409.26 13.08
0 1 -5 1405.67 11.71
0 -1 5 1408.39 18.97
0 1 -4 5.47 0.96
0 -1 4 5.48 1.30
0 1 -3 168.58 2.12
0 -1 3 140.69 2.47
0 -1 2 2787.36 21.34
0 1 -2 2768.37 17.02
0 -1 1 2890.49 13.83
0 1 -1 2901.16 11.93
0 -1 0 1943.12 13.88
0 -1 -1 532.17 4.33
0 1 1 548.29 6.94
0 -1 -2 14.09 1.20
0 -1 -2 12.34 2.08
0 -1 -2 11.58 1.25
0 1 2 11.12 1.72
0 1 3 5116.19 30.13
0 1 3 5184.12 34.13
0 -1 -4 3267.93 25.59
0 1 4 3240.64 25.49
0 1 4 3288.94 28.54
0 -1 -5 234.27 4.86
0 1 5 249.07 7.63
0 -1 -5 249.92 3.90
0 -1 -5 249.80 7.33
0 1 5 238.48 7.32
0 1 6 19.27 2.51
0 -1 -6 19.58 1.76
0 -1 -6 22.93 2.37
0 -1 -6 25.10 2.28
0 1 7 258.02 8.06
0 1 7 261.22 9.02
0 -1 -7 270.61 7.70
0 1 8 514.97 12.51
0 -1 -8 544.98 9.79
0 -1 -8 543.75 11.03
0 1 8 535.03 13.06
0 -1 -9 350.42 7.28
0 -1 -9 365.96 8.25
0 -1 -9 347.35 6.40
0 -1 -10 1.50 0.75
0 -1 -10 1.27 0.78
0 2 -9 1.71 1.17
0 2 -8 431.25 9.33
0 2 -8 422.53 6.48
0 2 -7 1032.19 10.80
0 2 -7 1072.31 11.49
0 2 -7 1099.49 13.80
0 2 -7 1108.70 15.86
0 2 -7 1065.27 12.05
0 2 -6 435.67 7.65
0 2 -6 430.57 8.13
0 2 -6 422.38 8.48
0 -2 6 444.43 12.90
0 2 -6 413.67 6.50
0 2 -5 15.64 1.68
0 2 -5 15.28 1.79
0 2 -5 15.15 1.62
0 -2 5 11.90 2.62
0 -2 5 12.03 1.83
0 2 -5 14.48 1.37
0 2 -5 13.65 1.56
0 -2 5 12.40 2.11
0 2 -4 118.03 3.48
0 2 -4 115.61 3.21
0 -2 3 2818.68 26.29
0 -2 3 2999.80 19.85
0 2 -3 3160.36 16.85
0 -2 3 2959.32 22.25
0 2 -3 3084.02 21.11
0 -2 3 3020.63 20.81
0 -2 3 3189.50 25.97
0 2 -2 4310.89 30.03
0 -2 2 4394.83 40.46
0 -2 2 4352.75 27.69
0 -2 1 238.88 4.88
0 -2 1 236.19 5.68
0 2 0 2518.83 23.54
0 -2 0 2456.93 21.13
0 -2 0 2080.12 17.42
0 -2 0 1892.64 18.63
0 -2 -1 1037.97 8.70
0 2 1 1021.53 13.26
0 -2 -1 1000.42 10.01
0 -2 -1 1008.66 11.50
0 2 2 4662.53 32.47
0 2 3 2765.39 21.23
0 -2 -3 2912.03 30.33
0 2 3 2839.91 17.79
0 2 3 2842.03 26.73
0 -2 -3 2776.06 21.60
0 -2 -4 16.85 2.13
0 2 4 17.45 1.64
0 2 4 15.44 1.87
0 2 4 16.63 2.69
0 2 4 16.13 1.43
0 2 5 174.73 7.07
0 2 5 154.63 6.05
0 -2 -5 163.07 4.28
0 2 5 173.19 4.29
0 -2 -5 167.42 6.14
0 -2 -6 741.56 10.09
0 -2 -6 699.83 11.74
0 -2 -6 724.73 14.14
0 2 6 704.92 14.09
0 2 7 2109.01 25.65
0 -2 -7 2151.55 19.89
0 2 7 2099.07 26.37
0 -2 -7 2100.69 22.42
0 -2 -7 2172.07 19.08
0 2 8 423.50 9.96
0 -2 -8 408.75 6.69
0 2 8 428.72 6.21
0 2 9 12.57 1.09
0 -2 -9 13.93 1.73
0 -2 -10 2.11 0.81
0 3 -9 94.32 3.09
0 3 -8 431.52 8.57
0 3 -8 453.15 8.49
0 3 -7 194.40 4.65
0 3 -7 179.74 5.76
0 3 -7 188.00 6.26
0 3 -6 19.80 1.67
0 -3 6 21.36 3.35
0 -3 6 17.56 2.99
0 3 -6 20.92 2.17
0 3 -6 18.36 2.26
0 -3 5 141.13 8.68
0 3 -5 139.82 4.43
0 3 -5 131.71 4.67
0 3 -5 131.42 4.78
0 3 -5 133.87 4.46
0 -3 5 118.68 6.52
0 3 -5 143.48 3.40
0 3 -5 127.65 3.69
0 -3 4 1468.26 21.19
0 3 -4 1459.51 12.89
0 3 -4 1484.44 11.13
0 3 -4 1447.20 14.97
0 3 -4 1461.72 14.51
0 3 -3 3144.04 19.04
0 3 -3 3084.07 17.61
0 3 -3 3264.63 19.92
0 -3 3 2915.07 34.67
0 -3 3 3530.33 44.60
0 3 -3 3029.74 25.77
0 -3 3 3374.53 29.72
0 3 -2 492.48 6.09
0 -3 2 494.98 4.49
0 3 -2 487.15 5.71
0 -3 2 556.48 16.21
0 3 -2 503.39 10.87
0 -3 2 555.77 17.25
0 -3 2 492.38 5.02
0 -3 1 17.33 5.19
0 -3 1 9.54 2.25
0 3 -1 17.59 2.61
0 3 -1 16.73 1.23
0 -3 1 13.40 1.96
0 3 0 390.86 6.10
0 -3 0 392.06 8.63
0 -3 -1 3587.92 23.10
0 -3 -1 3467.34 29.74
0 -3 -1 3596.28 18.13
0 3 1 3673.00 25.21
0 3 1 3524.29 17.36
0 -3 -1 3662.72 25.87
0 3 2 2450.61 16.63
0 3 2 2459.01 23.58
0 -3 -2 2551.98 14.79
0 -3 -2 2507.41 14.14
0 3 2 2480.28 16.07
0 -3 -2 2555.05 17.76
0 -3 -3 6.08 3.29
0 -3 -3 6.60 0.80
0 -3 -3 6.45 0.88
0 3 3 7.73 1.38
0 3 3 6.03 1.31
0 3 3 7.10 1.71
0 -3 -3 7.52 1.31
0 -3 -3 5.94 0.90
0 -3 -3 8.02 1.01
0 3 4 31.53 2.15
0 3 4 28.43 2.38
0 -3 -4 31.71 1.90
0 -3 -4 33.23 2.76
0 3 4 28.90 3.69
0 3 4 31.19 2.20
0 -3 -4 32.22 1.97
0 -3 -4 30.92 4.04
0 3 5 410.57 12.06
0 3 5 404.80 6.89
0 3 5 413.61 7.06
0 -3 -5 416.42 7.52
0 3 6 1494.64 13.48
0 3 6 1518.08 23.55
0 3 6 1526.45 13.72
0 -3 -7 369.89 7.68
0 3 7 365.33 6.40
0 -3 -7 379.77 8.22
0 3 7 360.88 10.73
0 3 8 3.73 0.88
0 -3 -8 2.52 1.35
0 3 8 1.80 0.80
0 3 8 2.45 1.42
0 3 9 3.82 0.68
0 -3 -9 5.41 1.19
0 3 9 3.23 0.77
0 -3 -10 191.84 3.95
0 -3 -10 204.41 3.51
0 4 -8 24.21 1.89
0 4 -7 1.79 1.35
0 4 -7 1.76 0.81
0 -4 7 -1.33 2.80
0 4 -6 24.27 2.45
0 4 -6 27.69 2.34
0 4 -6 27.44 1.92
0 4 -5 899.39 12.74
0 4 -5 900.82 11.89
0 4 -5 883.94 10.08
0 4 -5 905.72 13.02
0 4 -5 893.14 11.27
0 4 -4 1062.83 10.23
0 4 -4 1028.67 12.10
0 4 -4 1033.39 10.78
0 4 -4 1036.02 13.22
0 -4 3 101.42 7.60
0 4 -3 174.23 4.35
0 4 -3 101.12 5.16
0 -4 3 88.63 6.41
0 4 -3 164.81 4.33
0 -4 3 161.06 3.73
0 4 -3 172.88 4.05
0 4 -3 149.47 4.58
0 4 -3 180.17 4.91
0 4 -2 21.14 2.73
0 -4 2 23.49 1.36
0 -4 2 16.18 3.44
0 -4 2 22.12 1.24
0 4 -2 21.13 1.56
0 4 -2 24.14 1.53
0 -4 2 17.84 2.81
0 4 -2 23.90 1.54
0 -4 2 24.94 5.07
0 4 -2 29.05 2.14
0 -4 2 23.71 4.70
0 -4 1 1045.60 30.97
0 -4 1 881.57 7.85
0 4 -1 849.52 10.02
0 4 -1 894.64 9.60
0 -4 1 816.62 16.80
0 -4 1 622.11 8.06
0 4 -1 881.92 17.65
0 4 -1 844.25 7.48
0 -4 1 1036.83 17.72
0 4 0 3671.55 22.83
0 -4 0 3879.78 30.79
0 -4 0 3443.24 30.81
0 -4 0 3680.98 20.08
0 -4 0 3683.74 20.71
0 -4 0 3640.82 41.58
0 4 0 3521.53 19.96
0 -4 0 3699.95 19.98
0 -4 0 4005.03 66.35
0 -4 -1 1613.50 20.09
0 4 1 1721.87 14.27
0 4 1 1680.33 12.05
0 4 1 1670.03 13.35
0 -4 -1 1766.65 12.85
0 4 1 1600.96 10.50
0 4 1 1650.94 26.64
0 -4 -1 1639.20 12.45
0 4 1 1834.33 14.55
0 4 1 1787.33 16.10
0 4 1 1657.76 17.93
0 -4 -1 1423.47 16.61
0 4 2 180.48 4.78
0 -4 -2 123.03 12.32
0 -4 -2 111.24 3.31
0 -4 -2 86.95 2.65
0 -4 -2 110.76 3.28
0 -4 -2 141.78 3.42
0 4 2 158.12 4.38
0 4 2 134.87 3.85
0 4 2 134.40 7.40
0 -4 -2 133.85 3.45
0 4 2 98.51 3.12
0 4 2 139.96 6.26
0 -4 -2 52.48 2.81
0 -4 -3 4.29 3.63
0 4 3 9.38 1.43
0 -4 -3 6.36 0.90
0 4 3 5.68 1.89
0 4 3 6.74 2.17
0 -4 -3 7.05 1.10
0 4 3 7.45 1.08
0 4 3 6.83 1.44
0 -4 -3 6.88 1.10
0 -4 -3 6.65 1.06
0 4 3 6.66 1.40
0 4 3 5.82 1.13
0 -4 -4 1459.59 13.89
0 4 4 1361.23 18.91
0 4 4 1440.22 13.84
0 4 4 1449.95 14.31
0 -4 -4 1393.79 13.73
0 4 4 1419.58 22.08
0 4 4 1420.52 12.91
0 -4 -5 1542.98 16.16
0 4 5 1577.75 15.02
0 4 5 1543.69 24.51
0 4 6 239.59 5.82
0 4 6 216.39 5.08
0 4 6 222.25 9.35
0 -4 -7 38.89 2.81
0 4 7 41.03 2.28
0 -4 -7 41.23 2.67
0 4 7 39.61 1.92
0 4 7 38.90 2.20
0 4 7 37.46 3.68
0 4 8 9.42 1.01
0 4 8 9.14 1.13
0 -4 -8 8.61 1.50
0 4 8 10.21 1.05
0 -4 -9 334.23 6.18
0 4 9 326.57 3.85
0 -5 7 121.05 3.01
0 5 -7 97.21 3.40
0 5 -6 389.21 7.29
0 5 -6 410.80 5.73
0 5 -5 149.83 4.40
0 5 -5 156.40 3.83
0 5 -5 159.68 5.31
0 5 -5 151.06 4.95
0 -5 5 141.10 8.26
0 -5 4 33.78 5.79
0 5 -4 27.67 2.02
0 5 -4 31.03 2.12
0 -5 4 17.91 2.44
0 -5 4 27.09 4.20
0 5 -4 28.19 1.76
0 -5 4 23.62 5.04
0 5 -4 29.43 2.46
0 5 -4 30.48 1.83
0 5 -4 30.65 2.51
0 -5 3 27.73 4.46
0 -5 3 20.45 2.16
0 5 -3 28.65 1.85
0 5 -3 28.25 2.30
0 -5 3 32.81 6.12
0 5 -3 27.20 1.62
0 5 -3 27.32 2.95
0 5 -3 26.69 1.92
0 -5 3 33.52 4.36
0 5 -3 28.43 1.97
0 5 -3 27.31 2.29
0 5 -2 426.07 12.18
0 -5 2 468.28 20.06
0 -5 2 431.04 7.11
0 -5 2 421.51 6.36
0 -5 2 427.57 7.17
0 5 -2 456.59 7.14
0 5 -2 427.91 6.55
0 -5 2 433.44 12.56
0 -5 1 1730.64 13.90
0 5 -1 1686.43 15.03
0 -5 1 1691.05 14.14
0 5 -1 1713.29 15.62
0 5 -1 1838.80 13.61
0 -5 1 1773.32 23.65
0 -5 1 1756.38 25.12
0 -5 1 1762.45 14.82
0 -5 1 1806.37 36.24
0 5 -1 1684.95 26.78
0 -5 0 335.60 10.29
0 5 0 324.31 5.26
0 -5 0 340.10 5.97
0 -5 0 334.19 5.74
0 5 0 332.33 6.45
0 -5 0 321.29 9.15
0 5 1 24.50 1.89
0 -5 -1 27.03 1.82
0 5 1 24.70 1.72
0 5 1 24.09 2.09
0 -5 -1 23.93 1.77
0 5 1 26.48 1.46
0 -5 -1 25.46 1.85
0 -5 -1 21.59 2.73
0 5 1 24.37 3.62
0 -5 -1 25.11 1.64
0 -5 -2 73.67 2.83
0 5 2 73.21 2.99
0 5 2 70.70 2.18
0 5 2 72.67 2.17
0 5 2 75.10 3.25
0 -5 -2 73.57 2.93
0 5 2 77.52 3.04
0 5 2 78.29 5.93
0 5 2 73.60 2.64
0 -5 -2 79.60 3.02
0 -5 -2 76.12 2.74
0 -5 -2 78.99 3.03
0 5 3 1027.84 10.65
0 5 3 1043.26 10.33
0 5 3 1010.40 11.75
0 -5 -3 991.58 11.30
0 -5 -3 1110.86 12.26
0 5 3 1050.71 11.26
0 5 3 1073.30 17.81
0 -5 -3 1056.52 11.80
0 5 3 1046.84 20.06
0 5 3 1048.60 12.00
0 -5 -3 1055.41 10.59
0 5 3 1034.92 9.83
0 5 4 1288.06 20.71
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-4 -6 -4 55.15 2.88
4 6 5 428.40 5.30
-4 -6 -5 435.10 6.53
5 -4 -1 46.31 2.59
-5 4 1 30.21 1.53
5 -4 0 16.43 2.01
-5 4 0 9.94 1.33
5 -4 1 38.27 2.80
-5 4 -1 36.37 2.14
5 -4 1 31.01 2.57
-5 4 -2 101.03 2.97
5 -4 2 94.92 4.27
-5 4 -3 159.34 3.68
5 -4 3 108.34 4.41
-5 4 -4 16.53 1.06
5 -3 -3 217.07 4.72
5 -3 -3 199.57 4.23
-5 3 2 15.79 1.13
5 -3 -2 17.29 2.03
-5 3 2 11.68 1.26
5 -3 -2 17.50 1.86
-5 3 1 3.91 0.76
5 -3 -1 4.24 1.65
5 -3 -1 3.93 1.48
-5 3 0 76.23 2.35
5 -3 0 96.61 4.42
-5 3 -1 341.70 4.69
5 -3 1 438.97 9.46
5 -3 1 259.53 6.79
5 -3 1 357.04 9.17
-5 3 -2 143.07 5.86
5 -3 2 150.67 5.78
5 -3 2 133.53 5.99
-5 3 -3 3.05 1.59
-5 3 -3 2.88 0.69
5 -3 3 1.13 1.56
5 -3 3 3.42 1.80
-5 3 -4 6.69 1.61
-5 3 -4 6.63 0.85
-5 3 -4 7.34 1.16
5 -3 4 8.00 1.88
-5 3 -5 83.22 3.29
-5 3 -5 73.56 2.09
-5 2 4 196.86 3.53
5 -2 -4 209.84 4.67
5 -2 -3 70.98 3.08
5 -2 -3 61.48 3.25
5 -2 -2 12.57 2.06
-5 2 2 8.57 1.29
-5 2 1 86.20 3.03
5 -2 -1 81.09 3.98
-5 2 0 434.37 6.42
5 -2 0 427.91 8.60
5 -2 0 425.34 8.48
-5 2 -1 250.65 4.71
5 -2 1 270.71 12.64
5 -2 1 274.09 7.00
5 -2 1 258.40 6.26
5 -2 1 254.18 7.31
5 -2 1 256.41 8.04
-5 2 -2 39.63 1.89
5 -2 2 36.78 5.69
5 -2 2 42.14 3.49
5 -2 2 44.38 3.68
-5 2 -3 6.71 0.96
5 -2 3 6.59 3.41
-5 2 -3 5.35 0.98
5 -2 3 4.79 1.83
-5 2 -4 125.40 5.84
-5 2 -4 123.32 3.50
5 -2 4 134.69 6.11
-5 2 -5 187.76 4.15
5 -2 5 223.50 6.96
-5 2 -6 71.65 3.13
-5 2 -6 69.32 2.23
-5 2 -7 14.79 0.83
-5 1 4 1.65 0.66
5 -1 -4 1.33 0.97
5 -1 -4 1.85 1.21
5 -1 -4 1.40 1.07
-5 1 3 1.78 0.86
5 -1 -3 3.93 1.43
-5 1 2 307.17 6.13
5 -1 -2 389.22 7.76
-5 1 1 508.63 7.84
5 -1 -1 508.43 9.40
5 -1 -1 519.25 9.30
-5 1 0 186.73 4.57
-5 1 0 171.07 3.63
5 -1 0 163.39 5.30
5 -1 0 167.88 5.59
5 -1 0 191.89 5.65
-5 1 -1 5.73 0.87
5 -1 1 6.90 2.97
5 -1 1 5.16 1.53
5 -1 1 6.30 1.68
5 -1 1 5.14 1.71
-5 1 -2 57.79 2.43
5 -1 2 54.65 6.78
-5 1 -2 53.81 1.87
5 -1 2 59.63 3.13
5 -1 2 57.06 5.19
5 -1 2 55.88 3.78
-5 1 -3 619.80 7.72
5 -1 3 745.79 23.62
5 -1 3 652.32 9.43
5 -1 3 718.50 23.38
5 -1 3 730.38 17.78
5 -1 3 725.75 13.61
5 -1 3 629.74 11.84
-5 1 -4 457.99 6.56
5 -1 4 475.38 9.23
5 -1 5 42.55 5.82
-5 1 -5 37.16 1.79
-5 1 -5 41.04 3.51
5 -1 5 48.57 3.25
5 -1 6 4.42 1.53
-5 1 -6 4.11 0.86
-5 1 -6 4.27 1.44
5 -1 6 4.97 1.30
-5 1 -7 66.30 1.88
-5 1 -7 68.07 2.11
5 0 -4 13.83 1.76
5 0 -4 13.13 1.76
-5 0 3 107.45 3.30
5 0 -3 135.54 3.97
-5 0 2 540.84 8.06
5 0 -2 607.29 8.87
5 0 -1 259.93 6.07
5 0 -1 253.63 6.11
5 0 -1 269.02 6.57
-5 0 0 134.56 4.14
-5 0 0 111.17 3.43
5 0 0 80.84 6.30
5 0 0 101.85 4.54
5 0 0 137.41 4.89
-5 0 -1 124.19 3.80
-5 0 -1 99.84 3.05
5 0 1 84.63 7.30
5 0 1 106.39 4.99
5 0 1 132.18 4.77
-5 0 -2 451.55 6.91
-5 0 -2 419.91 5.86
5 0 2 448.07 16.99
5 0 2 424.99 9.79
5 0 2 420.17 8.75
-5 0 -3 705.76 8.57
-5 0 -3 657.55 7.42
5 0 3 774.01 23.12
5 0 3 808.91 11.01
-5 0 -3 698.57 10.11
5 0 3 730.24 12.94
-5 0 -4 200.76 4.05
-5 0 -4 209.05 5.74
5 0 5 21.21 4.73
5 0 5 28.09 3.17
-5 0 -5 21.18 1.68
5 0 5 24.76 2.52
5 0 6 77.44 6.62
5 0 6 82.16 3.57
-5 0 -6 65.26 2.53
-5 0 -6 60.61 3.60
5 0 6 86.17 2.78
5 0 6 76.28 3.23
5 0 6 85.74 4.11
-5 0 -7 336.55 4.81
-5 0 -8 138.31 2.37
-5 -1 4 301.34 4.36
5 1 -4 301.70 5.53
5 1 -3 397.72 6.13
-5 -1 2 31.47 1.81
-5 -1 1 20.89 1.64
5 1 -1 21.35 2.10
-5 -1 0 87.55 3.15
5 1 0 86.84 4.13
-5 -1 -1 626.14 8.32
-5 -1 -1 627.36 7.98
5 1 1 660.57 18.72
5 1 1 635.97 11.37
5 1 1 673.50 10.14
-5 -1 -2 496.02 7.29
-5 -1 -2 485.50 6.76
5 1 2 548.40 18.12
5 1 2 568.40 9.31
-5 -1 -2 447.24 5.71
5 1 2 513.72 9.23
-5 -1 -3 6.90 1.15
-5 -1 -3 5.84 1.04
5 1 3 9.44 3.31
5 1 3 6.95 1.94
-5 -1 -3 6.91 1.51
5 1 3 6.27 1.72
-5 -1 -4 11.61 1.29
5 1 4 9.35 3.32
5 1 4 10.43 2.12
-5 -1 -4 11.25 1.82
5 1 4 11.85 2.02
5 1 5 318.48 7.49
-5 -1 -5 311.66 7.07
5 1 6 493.03 15.11
5 1 6 467.54 7.76
-5 -1 -6 487.62 8.05
5 1 6 482.48 8.90
-5 -1 -7 141.55 3.32
-5 -1 -8 10.31 0.78
-5 -2 3 66.70 2.17
5 2 -3 73.30 3.14
-5 -2 2 5.68 1.00
5 2 -2 6.59 1.81
-5 -2 1 159.96 3.99
5 2 -1 159.38 4.45
-5 -2 0 1174.15 11.45
5 2 0 1129.46 12.48
-5 -2 -1 368.42 6.17
-5 -2 -1 401.59 6.44
5 2 1 374.45 8.40
5 2 1 398.68 7.30
-5 -2 -2 30.21 1.94
5 2 2 27.14 2.71
-5 -2 -2 26.90 1.58
5 2 2 30.53 2.39
-5 -2 -3 9.84 1.33
-5 -2 -3 10.61 1.27
5 2 3 9.11 2.02
-5 -2 -3 11.35 1.96
-5 -2 -3 8.30 1.05
5 2 3 9.34 1.69
-5 -2 -4 176.18 4.21
5 2 4 201.76 10.86
5 2 4 182.50 5.92
-5 -2 -4 192.74 6.28
-5 -2 -4 161.52 3.59
5 2 4 181.09 5.73
5 2 5 745.43 10.82
-5 -2 -5 816.12 12.12
-5 -2 -6 184.20 5.03
5 2 6 168.14 4.82
5 2 7 8.13 1.40
-5 -2 -7 10.50 1.22
5 3 -3 2.12 0.88
5 3 -2 164.11 3.74
-5 -3 2 156.41 3.23
5 3 -2 164.18 4.31
-5 -3 1 453.66 6.28
5 3 -1 438.70 6.35
-5 -3 0 379.54 6.06
5 3 0 363.88 6.08
5 3 0 371.87 7.22
-5 -3 -1 14.10 1.45
5 3 1 13.30 1.58
-5 -3 -1 15.64 1.43
-5 -3 -2 16.08 1.51
5 3 2 17.27 1.67
-5 -3 -2 15.28 1.34
5 3 3 615.44 9.29
-5 -3 -3 592.06 7.99
-5 -3 -3 601.57 11.54
-5 -3 -3 580.72 7.29
5 3 4 586.09 9.39
-5 -3 -4 600.48 11.65
5 3 5 130.86 4.37
-5 -3 -5 142.39 5.14
5 3 6 1.48 1.16
-5 -3 -6 2.10 1.08
-5 -3 -7 23.99 1.48
5 4 -1 106.92 2.90
-5 -4 1 98.85 2.71
-5 -4 0 22.29 1.49
5 4 0 24.58 2.16
-5 -4 -1 150.52 3.80
5 4 1 171.68 5.62
-5 -4 -2 461.55 6.87
5 4 2 467.26 9.48
5 4 2 441.88 6.00
-5 -4 -2 471.20 6.49
5 4 3 655.36 7.99
5 4 3 661.86 11.04
5 4 3 659.87 7.62
-5 -4 -3 653.55 7.71
5 4 4 76.71 2.89
5 4 4 81.84 3.56
-5 -4 -4 78.42 4.13
5 4 5 21.64 1.72
-5 -4 -5 9.93 1.81
-5 -4 -6 125.50 3.67
5 5 1 381.77 5.57
5 5 3 11.18 1.22
-5 -5 -4 8.92 1.35
-5 -5 -5 64.89 2.34
-6 2 -2 6.77 1.44
-6 2 -3 40.17 2.25
-6 1 -2 79.37 2.37
-6 1 -3 124.29 4.87
-6 0 0 32.44 1.74
-6 0 -1 134.33 3.44
6 0 1 135.80 4.19
6 0 1 132.80 4.06
-6 0 -2 496.77 6.63
6 0 2 511.26 8.77
6 0 2 486.19 7.63
6 0 3 131.01 3.70
-6 0 -4 1.49 1.19
6 0 4 1.74 0.85
-6 -1 -1 433.36 6.34
-6 -1 -1 421.57 5.75
6 1 1 444.87 7.24
-6 -1 -2 145.78 3.26
6 1 2 151.54 4.65
6 1 2 157.84 4.33
6 1 3 24.48 2.11
6 1 3 24.41 1.92
6 1 4 18.60 1.54
6 2 1 96.66 3.02
-6 -2 -2 6.78 1.05
6 2 3 60.83 2.51
6 2 4 309.48 5.15
6 3 2 50.35 1.74
6 3 3 293.20 4.23
0 0 0 0.00 0.00
TITL shS_145_IlGu_autored in P-1
REM P-1 (#2 in standard setting)
CELL 1.54184 5.051523 6.791187 8.708306 83.5851 79.9065 86.8331
ZERR 1.00 0.000191 0.000299 0.000569 0.0044 0.0043 0.0033
LATT 1
SFAC C H N O Cd
UNIT 20.00 20.00 6.00 4.00 1.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 75666
_shelx_res_file
;
TITL shs_145_ilgu_autored_a.res in P-1
shs_145_ilgu_autored.res
created by SHELXL-2018/3 at 18:38:34 on 30-Aug-2023
REM Old TITL shS_145_IlGu_autored in P-1
REM SHELXT solution in P-1: R1 0.146, Rweak 0.009, Alpha 0.075
REM 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C2 N4 O6 Cd3
CELL 1.54184 5.0515 6.7912 8.7083 83.585 79.907 86.833
ZERR 1 0.0002 0.0003 0.0006 0.004 0.004 0.003
LATT 1
SFAC C H Br Cd N
UNIT 6 10 2 1 6
L.S. 4 0 0
PLAN 6
SIZE 0.02 0.02 0.15
CONF
BOND
list 4
fmap 2 53
MORE -1
BOND $H
ACTA
OMIT -3 -1 1
OMIT -3 -1 4
OMIT 2 3 2
OMIT 3 1 0
REM
REM
REM
WGHT 0.029700 5.202500
EXTI 0.002778
FVAR 0.91121
CD1 4 1.000000 0.500000 0.500000 10.50000 0.02675 0.03685 =
0.03243 -0.00320 -0.00689 -0.00770
BR1 3 0.907190 0.254259 0.287871 11.00000 0.04270 0.04493 =
0.03869 -0.01089 -0.00561 -0.01481
N2 5 0.302957 0.642711 0.152980 11.00000 0.03085 0.04845 =
0.03177 -0.00306 -0.00763 -0.00694
AFIX 43
H2 2 0.171982 0.587161 0.125640 11.00000 -1.20000
AFIX 0
N1 5 0.339737 0.639678 0.303628 11.00000 0.02594 0.03951 =
0.03570 -0.00231 -0.00435 -0.00999
N3 5 0.673327 0.758415 0.428797 11.00000 0.02988 0.03253 =
0.04347 -0.00290 -0.01393 -0.00921
AFIX 23
H3A 2 0.539337 0.762302 0.509882 11.00000 -1.20000
H3B 2 0.752934 0.874184 0.416228 11.00000 -1.20000
AFIX 0
C3 1 0.490708 0.740586 0.052176 11.00000 0.03967 0.04217 =
0.03833 0.00145 -0.00924 -0.00556
AFIX 43
H3 2 0.503093 0.760630 -0.056213 11.00000 -1.20000
AFIX 0
C2 1 0.664088 0.806842 0.139724 11.00000 0.03225 0.03508 =
0.04066 0.00276 -0.00710 -0.00730
AFIX 43
H2A 2 0.818189 0.878515 0.103040 11.00000 -1.20000
AFIX 0
C1 1 0.559173 0.743641 0.293723 11.00000 0.03061 0.03508 =
0.03233 -0.00215 -0.00934 0.00024
HKLF 4
REM shs_145_ilgu_autored_a.res in P-1
REM wR2 = 0.1336, GooF = S = 1.272, Restrained GooF = 1.272 for all data
REM R1 = 0.0452 for 1114 Fo > 4sig(Fo) and 0.0454 for all 1122 data
REM 71 parameters refined using 0 restraints
END
WGHT 0.0297 5.2083
REM Highest difference peak 0.944, deepest hole -0.838, 1-sigma level 0.199
Q1 1 0.9267 0.4042 0.3712 11.00000 0.05 0.94
Q2 1 0.8834 0.2556 0.1449 11.00000 0.05 0.81
Q3 1 0.8353 0.9671 0.5208 11.00000 0.05 0.81
Q4 1 0.9933 0.6330 0.5779 11.00000 0.05 0.80
Q5 1 0.6370 0.5336 0.2859 11.00000 0.05 0.77
Q6 1 0.4122 0.9982 0.3175 11.00000 0.05 0.75
;
_shelx_res_checksum 27280
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
Cd Cd1 1.000000 0.500000 0.500000 0.0316(4) Uani d 1 . .
Br Br1 0.9072(2) 0.25426(18) 0.28787(13) 0.0413(4) Uani d 1 . .
N N2 0.3030(18) 0.6427(14) 0.1530(10) 0.037(2) Uani d 1 . .
H H2 0.171982 0.587161 0.125640 0.044 Uiso calc 1 . .
N N1 0.3397(17) 0.6397(13) 0.3036(10) 0.0336(19) Uani d 1 . .
N N3 0.6733(17) 0.7584(13) 0.4288(11) 0.0341(19) Uani d 1 . .
H H3A 0.539337 0.762302 0.509882 0.041 Uiso calc 1 . .
H H3B 0.752934 0.874184 0.416228 0.041 Uiso calc 1 . .
C C3 0.491(2) 0.7406(17) 0.0522(14) 0.040(2) Uani d 1 . .
H H3 0.503093 0.760630 -0.056213 0.048 Uiso calc 1 . .
C C2 0.664(2) 0.8068(16) 0.1397(13) 0.036(2) Uani d 1 . .
H H2A 0.818189 0.878515 0.103040 0.043 Uiso calc 1 . .
C C1 0.559(2) 0.7436(15) 0.2937(12) 0.032(2) Uani 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
Cd1 0.0268(6) 0.0368(6) 0.0324(6) -0.0077(4) -0.0069(4) -0.0032(4)
Br1 0.0427(7) 0.0449(7) 0.0387(7) -0.0148(5) -0.0056(5) -0.0109(5)
N2 0.031(5) 0.048(5) 0.032(5) -0.007(4) -0.008(4) -0.003(4)
N1 0.026(4) 0.040(5) 0.036(5) -0.010(4) -0.004(4) -0.002(4)
N3 0.030(4) 0.033(4) 0.043(5) -0.009(4) -0.014(4) -0.003(4)
C3 0.040(6) 0.042(6) 0.038(6) -0.006(5) -0.009(5) 0.001(5)
C2 0.032(5) 0.035(6) 0.041(6) -0.007(4) -0.007(5) 0.003(4)
C1 0.031(5) 0.035(5) 0.032(5) 0.000(4) -0.009(4) -0.002(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
Br1 Cd1 Br1 . 2_766 180.0 ?
N1 Cd1 Br1 1_655 2_766 92.6(2) ?
N1 Cd1 Br1 2_666 . 92.6(2) ?
N1 Cd1 Br1 2_666 2_766 87.4(2) ?
N1 Cd1 Br1 1_655 . 87.4(2) ?
N1 Cd1 N1 2_666 1_655 180.0 ?
N1 Cd1 N3 1_655 2_766 88.8(3) ?
N1 Cd1 N3 2_666 . 88.8(3) ?
N1 Cd1 N3 2_666 2_766 91.2(3) ?
N1 Cd1 N3 1_655 . 91.2(3) ?
N3 Cd1 Br1 . 2_766 85.2(2) ?
N3 Cd1 Br1 2_766 . 85.2(2) ?
N3 Cd1 Br1 2_766 2_766 94.8(2) ?
N3 Cd1 Br1 . . 94.8(2) ?
N3 Cd1 N3 2_766 . 180.0 ?
N1 N2 H2 . . 123.6 ?
C3 N2 H2 . . 123.6 ?
C3 N2 N1 . . 112.7(9) ?
N2 N1 Cd1 . 1_455 117.1(6) ?
C1 N1 Cd1 . 1_455 138.2(7) ?
C1 N1 N2 . . 104.1(8) ?
Cd1 N3 H3A . . 107.7 ?
Cd1 N3 H3B . . 107.7 ?
H3A N3 H3B . . 107.1 ?
C1 N3 Cd1 . . 118.3(7) ?
C1 N3 H3A . . 107.7 ?
C1 N3 H3B . . 107.7 ?
N2 C3 H3 . . 126.7 ?
N2 C3 C2 . . 106.5(10) ?
C2 C3 H3 . . 126.7 ?
C3 C2 H2A . . 127.4 ?
C3 C2 C1 . . 105.1(10) ?
C1 C2 H2A . . 127.4 ?
N1 C1 N3 . . 120.3(9) ?
N1 C1 C2 . . 111.5(9) ?
C2 C1 N3 . . 127.8(10) ?
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
Cd1 Br1 2_766 2.7379(11) ?
Cd1 Br1 . 2.7379(11) ?
Cd1 N1 2_666 2.358(9) ?
Cd1 N1 1_655 2.358(9) ?
Cd1 N3 . 2.446(9) ?
Cd1 N3 2_766 2.446(9) ?
N2 H2 . 0.8600 ?
N2 N1 . 1.355(12) ?
N2 C3 . 1.326(15) ?
N1 C1 . 1.332(13) ?
N3 H3A . 0.8900 ?
N3 H3B . 0.8900 ?
N3 C1 . 1.413(13) ?
C3 H3 . 0.9300 ?
C3 C2 . 1.380(15) ?
C2 H2A . 0.9300 ?
C2 C1 . 1.382(15) ?
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
N2 H2 Br1 1_455 0.86 2.80 3.377(9) 126
N3 H3A Br1 2_666 0.89 2.61 3.484(9) 169
N3 H3B Br1 1_565 0.89 2.79 3.640(9) 160
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
Cd1 N1 C1 N3 1_455 . . . 14.7(16) ?
Cd1 N1 C1 C2 1_455 . . . -172.3(8) ?
Cd1 N3 C1 N1 . . . . 87.2(11) ?
Cd1 N3 C1 C2 . . . . -84.6(12) ?
N2 N1 C1 N3 . . . . -174.6(9) ?
N2 N1 C1 C2 . . . . -1.6(12) ?
N2 C3 C2 C1 . . . . -1.1(13) ?
N1 N2 C3 C2 . . . . 0.1(13) ?
C3 N2 N1 Cd1 . . . 1_455 173.9(7) ?
C3 N2 N1 C1 . . . . 0.9(12) ?
C3 C2 C1 N1 . . . . 1.7(13) ?
C3 C2 C1 N3 . . . . 174.1(10) ?