Triclinic polymorph of bis[2-methyl-3-(pyridin-2-yl)imidazo[1,5-a]pyridin-2-ium] tetrachloridocadmium(II)
Vassilyeva, Olga Yu.; Buvaylo, Elena A.; Kokozay, Vladimir N.; Goreshnik, Evgeny A.; Acta Crystallographica Section E Crystallographic Communications 80 (2024) 1125–1129; doi:10.1107/S2056989024009654

data_2023288
_publ_section_title
;
 Triclinic polymorph of
 bis[2-methyl-3-(pyridin-2-yl)imidazo[1,5-a]pyridin-2-ium]
 tetrachloridocadmium(II)
;
_journal_coeditor_code           EJ2007
_journal_issue                   11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1125
_journal_page_last               1129
_journal_paper_doi               10.1107/S2056989024009654
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '(C13 H12 N3)2 [Cd Cl4]'
_chemical_formula_moiety         '2(C13 H12 N3 +), Cd Cl4 2-'
_chemical_formula_sum            'C26 H24 Cd Cl4 N6'
_chemical_formula_weight         674.71
_chemical_name_systematic
;
Bis[2-methyl-3-(pyridin-2-yl)imidazo[1,5-<i>a</i>]pyridin-2-ium]
tetrachloridocadmium(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
_atom_sites_solution_primary     dual
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;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
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_cell_angle_gamma                77.708(3)
_cell_formula_units_Z            2
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_cell_length_b                   11.5103(4)
_cell_length_c                   13.0302(5)
_cell_measurement_reflns_used    12802
_cell_measurement_temperature    149.99(10)
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_cell_measurement_theta_min      2.5240
_cell_volume                     1374.33(9)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_reduction
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CrysAlisPro (Rigaku OD, 2023)
;
_computing_molecular_graphics
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Mercury (Macrae <i>et al.</i>,  2020)
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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_computing_structure_refinement
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<i>SHELXL2016/6</i> (Sheldrick, 2015b)
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_computing_structure_solution
;
<i>SHELXT2014/4</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6426
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23842
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.865
_diffrn_reflns_theta_min         2.226
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.211
_exptl_absorpt_correction_T_max  0.852
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_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_description       irregular
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.435
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.201
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.541
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0175P)^2^+0.5190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                5235
_reflns_number_total             6206
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ej2007.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023288.cif.'
_cod_database_code               2023288
_shelx_estimated_absorpt_t_min   0.618
_shelx_estimated_absorpt_t_max   0.794
_shelx_hkl_checksum              52262
_shelx_res_checksum              91367
_shelxl_version_number           2016/6