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_2244047
_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 [Cd Cl3.90 I0.10]'
_chemical_formula_moiety         '2(C8 H9 N2 +), Cd Cl3.90 I0.10 2-'
_chemical_formula_sum            'C16 H18 Cd Cl3.9 I0.1 N4'
_chemical_formula_weight         529.69
_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                99.209(3)
_cell_angle_beta                 110.746(3)
_cell_angle_gamma                90.837(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4304(3)
_cell_length_b                   10.7968(3)
_cell_length_c                   10.7565(3)
_cell_measurement_reflns_used    10758
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.209
_cell_measurement_theta_min      4.16
_cell_volume                     1007.97(6)
_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
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18506
_diffrn_reflns_theta_full        67.281
_diffrn_reflns_theta_max         67.281
_diffrn_reflns_theta_min         4.160
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    14.693
_exptl_absorpt_correction_T_max  0.522
_exptl_absorpt_correction_T_min  0.052
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis Pro (Rigaku OD, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       needle
_exptl_crystal_F_000             523
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.460
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3581
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0267
_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^)+(0.0384P)^2^+0.6373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                3309
_reflns_number_total             3581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zn2015sup1.cif
_cod_data_source_block           III
_cod_original_cell_volume        1007.97(5)
_cod_original_formula_sum        'C16 H18 Cd Cl3.90 I0.10 N4'
_cod_database_code               2244047
_shelx_estimated_absorpt_t_min   0.120
_shelx_estimated_absorpt_t_max   0.591
_shelx_hkl_checksum              38113
_shelx_res_checksum              67492
_cod_database_fobs_code 2244047