Crystal structure of polymeric bis(3-amino-1H-pyrazole)cadmium diiodide
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 80 (2024) –; doi:10.1107/S2056989024006418

data_2023188
_publ_section_title
;
 Crystal structure of polymeric bis(3-amino-1H-pyrazole)cadmium diiodide
;
_journal_coeditor_code           DJ2078
_journal_issue                   8
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024006418
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Cd I2 (C3 H5 N3)2]'
_chemical_formula_moiety         'C6 H10 Cd I2 N6'
_chemical_formula_sum            'C6 H10 Cd I2 N6'
_chemical_formula_weight         532.40
_chemical_name_systematic
<i>catena</i>-Poly[[diiodidocadmium(II)]-bis(\m-3-amino-1<i>H</i>-pyrazole)-\k^2^<i>N</i>^2^:<i>N</i>^3^;\k^2^<i>N</i>^3^:<i>N</i>^2^]
_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                83.198(3)
_cell_angle_beta                 79.962(3)
_cell_angle_gamma                81.742(2)
_cell_formula_units_Z            1
_cell_length_a                   5.10070(10)
_cell_length_b                   6.9544(2)
_cell_length_c                   9.0470(4)
_cell_measurement_reflns_used    5030
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.1320
_cell_measurement_theta_min      2.9730
_cell_volume                     311.289(18)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i>  (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 0.999
_diffrn_measured_fraction_theta_max 0.834
_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           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5468
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.886
_diffrn_reflns_theta_min         2.973
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.692
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.840
_exptl_crystal_description       block
_exptl_crystal_F_000             242
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.001
_refine_diff_density_min         -1.916
_refine_ls_extinction_coef       0.022(4)
_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)
;
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         5468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0542P)^2^+4.3767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1695
_reflns_number_gt                4327
_reflns_number_total             5468
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dj2078.cif
_cod_data_source_block           I
_cod_database_code               2023188
_shelx_estimated_absorpt_t_min   0.285
_shelx_estimated_absorpt_t_max   0.433
_shelx_hkl_checksum              53105
_shelx_res_checksum              97006