Synthesis, crystal structure and Hirshfeld surface analysis of the hybrid salt bis-(2-methyl-imidazo[1,5-<i>a</i>]pyridin-2-ium) tetra-chlorido-manganate(II).
Vassilyeva, Olga Yu; Buvaylo, Elena A.; Kokozay, Vladimir N.; Skelton, Brian W.; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 397–401; doi:10.1107/S2056989023002761

data_2022728
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of the hybrid
 salt bis-(2-methyl-imidazo[1,5-<i>a</i>]pyridin-2-ium)
 tetra-chlorido-manganate(II).
;
_journal_coeditor_code           JQ2027
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              397
_journal_page_last               401
_journal_paper_doi               10.1107/S2056989023002761
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '(C8 H9 N2)2 [Mn Cl4]'
_chemical_formula_moiety         '2(C8 H9 N2 +), Cl4 Mn 2-'
_chemical_formula_sum            'C16 H18 Cl4 Mn N4'
_chemical_formula_weight         463.08
_chemical_name_systematic
;
Bis(2-methylimidazo[1,5-<i>a</i>]pyridin-2-ium) tetrachloridomanganate(II)
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                99.211(5)
_cell_angle_beta                 110.852(6)
_cell_angle_gamma                91.515(5)
_cell_formula_units_Z            2
_cell_length_a                   9.4042(6)
_cell_length_b                   10.7074(6)
_cell_length_c                   10.7401(6)
_cell_measurement_reflns_used    3962
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.18
_cell_measurement_theta_min      2.077
_cell_volume                     993.52(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 <i>et al.</i>,  2020)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 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  0.023
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11038
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.11
_diffrn_reflns_theta_min         2.063
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis Pro; Rigaku OD, 2016)
;
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       needle
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.32
_refine_diff_density_min         -0.648
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         6374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0564P)^2^+0.8647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                5151
_reflns_number_total             6374
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jq2027sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022728.cif.'
_cod_database_code               2022728
_cod_database_fobs_code          2022728
_shelx_hkl_checksum              72344
_shelx_res_checksum              59810