Crystal structure of polymeric bis(3-amino-1H-pyrazole)cadmium dibromide
Kuzevanova, Iryna S.; Vynohradov, Oleksandr S.; Pavlenko, Vadim A.; Malinkin, Sergey O.; Shova, Sergiu; Fritsky, Igor O.; Seredyuk, Maksym; Acta Crystallographica Section E Crystallographic Communications 79 (2023) 1151–1154; doi:10.1107/S2056989023009751

data_2022940
_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
<i>catena</i>-Poly[[dibromidocadmium(II)]-bis(\m-3-amino-1<i>H</i>-pyrazole)-\k^2^<i>N</i>^3^:<i>N</i>^2^;\k^2^<i>N</i>^2^:<i>N</i>^3^]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
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CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)
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CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)
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CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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<i>SHELXL2018/3</i> (Sheldrick, 2015b)
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_computing_structure_solution
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<i>SHELXT2018/2</i> (Sheldrick, 2015a)
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_diffrn_ambient_temperature      293(2)
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_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'
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_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0160
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_diffrn_source                   'micro-focus sealed X-ray tube'
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;
(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
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
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_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_estimated_absorpt_t_min   0.131
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_shelx_hkl_checksum              75666
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