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_2244046
_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 Br2.42 Cl1.58]
;
_chemical_formula_moiety
;
2(C8 H9 N2 +), Br2.42 Cd Cl1.58 2-
;
_chemical_formula_sum            'C16 H18 Br2.42 Cd Cl1.58 N4'
_chemical_formula_weight         628.14
_chemical_name_systematic
;
Bis(2-methylimidazo[1,5-<i>a</i>]pyridinium) dibromidodichloridozincate(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                99.620(5)
_cell_angle_beta                 110.413(5)
_cell_angle_gamma                90.827(5)
_cell_formula_units_Z            2
_cell_length_a                   9.5172(5)
_cell_length_b                   10.8293(6)
_cell_length_c                   10.9697(6)
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_cell_measurement_theta_min      2.479
_cell_volume                     1041.45(11)
_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'
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_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini 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  0.0360
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15893
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.703
_diffrn_reflns_theta_min         2.015
_exptl_absorpt_coefficient_mu    5.900
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_correction_T_min  0.206
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis Pro (Rigaku OD, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_description       plate
_exptl_crystal_F_000             603
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.769
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         6879
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0190P)^2^+0.3916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                5371
_reflns_number_total             6879
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zn2015sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        1041.45(10)
_cod_database_code               2244046
_shelx_estimated_absorpt_t_min   0.225
_shelx_estimated_absorpt_t_max   0.576
_shelx_hkl_checksum              26200
_shelx_res_checksum              63039
_cod_database_fobs_code 2244046