Organic–inorganic hybrid mixed-halide Zn^II^ and Cd^II^ tetrahalometallates with the 2-methylimidazo[1,5-<i>a</i>]pyridinium cation
Vassilyeva, Olga Yu.; Buvaylo, Elena A.; Kokozay, Vladimir N.; Skelton, Brian W.; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022002420

data_2244045
_publ_section_title
;
 Organic--inorganic hybrid mixed-halide Zn^II^ and Cd^II^
 tetrahalometallates with the 2-methylimidazo[1,5-<i>a</i>]pyridinium
 cation
;
_journal_coeditor_code           ZN2015
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022002420
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac
;
(C8 H9 N2)2 [Zn Cl3.19 I0.81]
;
_chemical_formula_moiety
;
2(C8 H9 N2 +), Cl3.19 I0.81 Zn 2-
;
_chemical_formula_sum            'C16 H18 Cl3.19 I0.81 N4 Zn'
_chemical_formula_weight         547.59
_chemical_name_systematic
;
Bis(2-methylimidazo[1,5-<i>a</i>]pyridinium) trichloridoiodidozincate(II),
;
_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
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                100.305(7)
_cell_angle_beta                 110.910(7)
_cell_angle_gamma                90.955(6)
_cell_formula_units_Z            2
_cell_length_a                   9.4588(6)
_cell_length_b                   10.8892(8)
_cell_length_c                   10.8343(9)
_cell_measurement_reflns_used    6804
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.664
_cell_measurement_theta_min      2.142
_cell_volume                     1021.67(14)
_computing_cell_refinement
;
CrysAlis Pro (Rigaku OD, 2016)
;
_computing_data_collection
;
CrysAlis Pro (Rigaku OD, 2016)
;
_computing_data_reduction
;
CrysAlis Pro (Rigaku OD, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae et al, 2020)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL-2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21436
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.250
_diffrn_reflns_theta_min         1.908
_exptl_absorpt_coefficient_mu    2.850
_exptl_absorpt_correction_T_max  0.592
_exptl_absorpt_correction_T_min  0.284
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis Pro (Rigaku OD, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_description       prism
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.674
_refine_diff_density_min         -1.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         10105
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+1.1052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                8082
_reflns_number_total             10105
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zn2015sup1.cif
_cod_data_source_block           I
_cod_database_code               2244045
_shelx_estimated_absorpt_t_min   0.247
_shelx_estimated_absorpt_t_max   0.600
_shelx_hkl_checksum              2626
_shelx_res_checksum              36797
_cod_database_fobs_code 2244045