Crystal structures of an imidazo[1,5-<i>a</i>]pyridinium-based ligand and its (C~13~H~12~N~3~)~2~[CdI~4~] hybrid salt
Vassilyeva, Olga Yu.; Buvaylo, Elena A.; Kokozay, Vladimir N.; Skelton, Brian W.; Sobolev, Alexandre N.; Acta Crystallographica Section E 75 (2019) 1209–1214; doi:10.1107/S2056989019009964

data_2243026
_publ_section_title
;
 Crystal structures of an imidazo[1,5-<i>a</i>]pyridinium-based ligand and
 its (C~13~H~12~N~3~)~2~[CdI~4~] hybrid salt
;
_journal_coeditor_code           LH5912
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1209
_journal_page_last               1214
_journal_paper_doi               10.1107/S2056989019009964
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '(C13 H12 N3)2 [Cd I4]'
_chemical_formula_moiety         '2(C26 H24 N6 +), Cd I4 2-'
_chemical_formula_sum            'C26 H24 Cd I4 N6'
_chemical_formula_weight         1040.51
_chemical_name_systematic
;Bis[2-methyl-3-(pyridin-2-yl)imidazo[1,5-<i>a</i>]pyridin-2-ium]
tetraiodocadmate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 108.9220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.2718(2)
_cell_length_b                   16.65300(10)
_cell_length_c                   22.4402(2)
_cell_measurement_reflns_used    65440
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.233
_cell_measurement_theta_min      2.25
_cell_volume                     6105.62(10)
_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
;
DIAMOND (Brandenburg, 1999) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            207318
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.646
_diffrn_reflns_theta_min         2.275
_exptl_absorpt_coefficient_mu    4.787
_exptl_absorpt_correction_T_max  0.433
_exptl_absorpt_correction_T_min  0.248
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis Pro; Rigaku OD, 2016)
;
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    2.264
_exptl_crystal_description       prism
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          0.453
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.245
_refine_diff_density_max         2.657
_refine_diff_density_min         -2.528
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         31421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+12.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                23740
_reflns_number_total             31421
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5912sup1.cif
_cod_data_source_block           I
_cod_database_code               2243026
_shelx_estimated_absorpt_t_min   0.220
_shelx_estimated_absorpt_t_max   0.387
_shelx_hkl_checksum              98453
_shelx_res_checksum              17624
_cod_database_fobs_code 2243026