Crystal structure of imidazo[1,5-<i>a</i>]pyridinium-based hybrid salt (C~13~H~12~N~3~)~2~[MnCl~4~]
Vassilyeva, Olga Yu.; Buvaylo, Elena A.; Kokozay, Vladimir N.; Petrusenko, Svitlana R.; Melnyk, Andrii K.; Skelton, Brian W.; Acta Crystallographica Section E 76 (2020) 309–313; doi:10.1107/S2056989020001425

data_2243270
_publ_section_title
;
 Crystal structure of imidazo[1,5-<i>a</i>]pyridinium-based hybrid salt
 (C~13~H~12~N~3~)~2~[MnCl~4~]
;
_journal_coeditor_code           LH5945
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              309
_journal_page_last               313
_journal_paper_doi               10.1107/S2056989020001425
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '(C13 H12 N3)2 [Mn Cl4]'
_chemical_formula_moiety         '2(C13 H12 N3 +), Cl4 Mn 2-'
_chemical_formula_sum            'C26 H24 Cl4 Mn N6'
_chemical_formula_weight         617.25
_chemical_name_systematic
;
Bis[2-methyl-3-(pyridin-2-yl)imidazo[1,5-<i>a</i>]pyridinium]
tetrachloridomanganate(II)
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.896(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.48920(10)
_cell_length_b                   15.9488(4)
_cell_length_c                   22.4266(5)
_cell_measurement_reflns_used    10548
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.6426
_cell_measurement_theta_min      3.6346
_cell_volume                     2668.94(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
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.1336
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            7856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.052
_diffrn_reflns_theta_min         3.642
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       needle
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.691
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         7856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1060P)^2^+2.4383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.1855
_reflns_number_gt                6781
_reflns_number_total             7856
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5945sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243270
_shelx_hkl_checksum              56724
_shelx_res_checksum              72167
_cod_database_fobs_code 2243270