##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     'WinGX routine CIF_UPDATE'
_database_code_depnum_ccdc_archive     'CCDC 1959314'
_chemical_name_systematic
;
Bis(2-methylimidazo[1,5-a]pyridin-2-ium) tetrachloridomanganate(II)
;
_chemical_formula_moiety     '2(C8 H9 N2 +), Cl4 Mn 2-'
_chemical_formula_sum     'C16 H18 Cl4 Mn N4'
_chemical_formula_iupac     '(C8 H9 N2)2 [Mn Cl4]'
_chemical_formula_weight     463.08
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     9.4042(6)
_cell_length_b     10.7074(6)
_cell_length_c     10.7401(6)
_cell_angle_alpha     99.211(5)
_cell_angle_beta     110.852(6)
_cell_angle_gamma     91.515(5)
_cell_volume     993.52(11)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     3962
_cell_measurement_theta_min     2.077
_cell_measurement_theta_max     31.18
_cell_measurement_temperature     100(2)
_exptl_crystal_description     needle
_exptl_crystal_colour     'light brown'
_exptl_crystal_size_max     0.43
_exptl_crystal_size_mid     0.155
_exptl_crystal_size_min     0.1
_exptl_crystal_density_diffrn     1.548
_exptl_crystal_F_000     470
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
    -1 0 0 0.0672
    2 1 -1 0.0172
    0 -1 1 0.0832
    0 1 -1 0.0637
    0 2 1 0.1701
    0 -2 -1 0.1887
    -2 -1 1 0.0812
    -1 -3 3 0.0782
    1 -1 1 0.064
_exptl_absorpt_coefficient_mu     1.209
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details
;
(CrysAlis Pro; Rigaku OD, 2016)
;
_exptl_absorpt_correction_T_min     0.706
_exptl_absorpt_correction_T_max     0.908
_diffrn_ambient_temperature     100(2)
_diffrn_source     'Enhance (Mo) X-ray Source'
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_device     'four-circle diffractometer'
_diffrn_measurement_method     'ω scans'
_diffrn_detector     'CCD plate'
_diffrn_detector_area_resol_mean     16.0009
_diffrn_reflns_number     11038
_diffrn_reflns_av_R_equivalents     0.023
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_theta_min     2.063
_diffrn_reflns_theta_max     32.11
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.917
_diffrn_measured_fraction_theta_full     1
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -11
_diffrn_reflns_limit_l_max     15
_diffrn_radiation_probe     x-ray
_refine_special_details
;
One reflection which was considered to be obscured by the beam stop was
omitted from the refinement.
;
_reflns_number_total     6374
_reflns_number_gt     5151
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0604
_refine_ls_R_factor_gt     0.0469
_refine_ls_wR_factor_gt     0.1146
_refine_ls_wR_factor_ref     0.1263
_refine_ls_goodness_of_fit_ref     1.026
_refine_ls_restrained_S_all     1.026
_refine_ls_number_reflns     6374
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0564P)²+0.8647P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_refine_ls_shift/su_max     0
_refine_ls_shift/su_mean     0
_refine_diff_density_max     1.32
_refine_diff_density_min     -0.648
_refine_ls_extinction_method     none
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlis Pro (Rigaku OD, 2016)
;
_computing_cell_refinement
;
CrysAlis Pro (Rigaku OD, 2016)
;
_computing_data_reduction
;
CrysAlis Pro (Rigaku OD, 2016)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2020)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C11 0.7645(3) 0.5468(2) 0.2669(2) 0.0213(4) Uani d 1 . .
    H H11 0.838597 0.50728 0.330658 0.026 Uiso calc 1 . .
    N N12 0.7899(2) 0.61515(18) 0.18183(18) 0.0182(3) Uani d 1 . .
    C C12 0.9382(3) 0.6391(2) 0.1700(3) 0.0256(5) Uani d 1 . .
    H H12A 0.989164 0.719825 0.228348 0.038 Uiso calc 1 . .
    H H12B 0.922869 0.643492 0.075695 0.038 Uiso calc 1 . .
    H H12C 1.001665 0.570072 0.198003 0.038 Uiso calc 1 . .
    C C13 0.6572(2) 0.6572(2) 0.1041(2) 0.0204(4) Uani d 1 . .
    H H13 0.645655 0.70732 0.036315 0.024 Uiso calc 1 . .
    N N13A 0.5446(2) 0.6135(2) 0.1425(2) 0.0266(4) Uani d 1 . .
    C C14 0.3856(3) 0.6248(2) 0.1000(3) 0.0253(5) Uani d 1 . .
    H H14 0.336093 0.668856 0.02843 0.03 Uiso calc 1 . .
    C C15 0.3062(3) 0.5714(3) 0.1637(3) 0.0315(6) Uani d 1 . .
    H H15 0.199452 0.578985 0.136942 0.038 Uiso calc 1 . .
    C C16 0.3786(3) 0.5039(3) 0.2702(3) 0.0352(6) Uani d 1 . .
    H H16 0.319686 0.468677 0.314078 0.042 Uiso calc 1 . .
    C C17 0.5293(3) 0.4893(2) 0.3098(3) 0.0303(5) Uani d 1 . .
    H H17 0.576756 0.442786 0.37962 0.036 Uiso calc 1 . .
    C C17A 0.6142(2) 0.54440(19) 0.2455(2) 0.0153(4) Uani d 1 . .
    C C21 0.2932(3) 0.8976(2) 0.3195(2) 0.0250(5) Uani d 1 . .
    H H21 0.196989 0.897717 0.329702 0.03 Uiso calc 1 . .
    N N22 0.3271(3) 0.9359(2) 0.2170(2) 0.0267(4) Uani d 1 . .
    C C22 0.2201(4) 0.9879(3) 0.1047(3) 0.0370(6) Uani d 1 . .
    H H22A 0.275187 1.01841 0.051736 0.056 Uiso calc 1 . .
    H H22B 0.173674 1.058598 0.14116 0.056 Uiso calc 1 . .
    H H22C 0.139884 0.921389 0.046435 0.056 Uiso calc 1 . .
    C C23 0.4729(3) 0.9225(2) 0.2345(2) 0.0260(5) Uani d 1 . .
    H H23 0.523166 0.942318 0.176507 0.031 Uiso calc 1 . .
    N N23A 0.5364(2) 0.87586(19) 0.3492(2) 0.0232(4) Uani d 1 . .
    C C24 0.6858(3) 0.8453(2) 0.4119(3) 0.0289(5) Uani d 1 . .
    H H24 0.761335 0.85674 0.374017 0.035 Uiso calc 1 . .
    C C25 0.7194(3) 0.7991(3) 0.5275(3) 0.0337(6) Uani d 1 . .
    H H25 0.819593 0.775808 0.570203 0.04 Uiso calc 1 . .
    C C26 0.6093(3) 0.7844(2) 0.5870(3) 0.0334(6) Uani d 1 . .
    H H26 0.63787 0.75435 0.670355 0.04 Uiso calc 1 . .
    C C27 0.4650(3) 0.8124(2) 0.5276(3) 0.0281(5) Uani d 1 . .
    H H27 0.391259 0.800913 0.567407 0.034 Uiso calc 1 . .
    C C27A 0.4246(3) 0.8592(2) 0.4045(2) 0.0202(4) Uani d 1 . .
    Mn Mn1 0.84578(4) 0.19104(3) 0.25082(3) 0.02042(9) Uani d 1 . .
    Cl Cl1 0.57864(6) 0.18756(6) 0.13323(6) 0.02657(13) Uani d 1 . .
    Cl Cl2 0.98756(7) 0.30020(6) 0.15037(6) 0.02681(13) Uani d 1 . .
    Cl Cl3 0.90155(8) -0.02287(6) 0.24168(7) 0.03208(14) Uani d 1 . .
    Cl Cl4 0.89538(7) 0.30780(6) 0.47087(6) 0.03045(14) Uani d 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C11 N12 . 1.337(3) ?
    C11 C17A . 1.347(3) ?
    C11 H11 . 0.95 ?
    N12 C13 . 1.366(3) ?
    N12 C12 . 1.464(3) ?
    C12 H12A . 0.98 ?
    C12 H12B . 0.98 ?
    C12 H12C . 0.98 ?
    C13 N13A . 1.363(3) ?
    C13 H13 . 0.95 ?
    N13A C17A . 1.405(3) ?
    N13A C14 . 1.414(3) ?
    C14 C15 . 1.350(4) ?
    C14 H14 . 0.95 ?
    C15 C16 . 1.425(4) ?
    C15 H15 . 0.95 ?
    C16 C17 . 1.349(4) ?
    C16 H16 . 0.95 ?
    C17 C17A . 1.400(3) ?
    C17 H17 . 0.95 ?
    C21 N22 . 1.366(3) ?
    C21 C27A . 1.369(3) ?
    C21 H21 . 0.95 ?
    N22 C23 . 1.332(3) ?
    N22 C22 . 1.468(3) ?
    C22 H22A . 0.98 ?
    C22 H22B . 0.98 ?
    C22 H22C . 0.98 ?
    C23 N23A . 1.346(3) ?
    C23 H23 . 0.95 ?
    N23A C24 . 1.399(3) ?
    N23A C27A . 1.400(3) ?
    C24 C25 . 1.346(4) ?
    C24 H24 . 0.95 ?
    C25 C26 . 1.414(4) ?
    C25 H25 . 0.95 ?
    C26 C27 . 1.343(4) ?
    C26 H26 . 0.95 ?
    C27 C27A . 1.416(3) ?
    C27 H27 . 0.95 ?
    Mn1 Cl3 . 2.3577(7) y
    Mn1 Cl4 . 2.3674(7) y
    Mn1 Cl1 . 2.3725(7) y
    Mn1 Cl2 . 2.3777(7) y
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N12 C11 C17A . . 107.34(19) ?
    N12 C11 H11 . . 126.3 ?
    C17A C11 H11 . . 126.3 ?
    C11 N12 C13 . . 110.61(19) ?
    C11 N12 C12 . . 125.11(19) ?
    C13 N12 C12 . . 124.3(2) ?
    N12 C12 H12A . . 109.5 ?
    N12 C12 H12B . . 109.5 ?
    H12A C12 H12B . . 109.5 ?
    N12 C12 H12C . . 109.5 ?
    H12A C12 H12C . . 109.5 ?
    H12B C12 H12C . . 109.5 ?
    N13A C13 N12 . . 106.9(2) ?
    N13A C13 H13 . . 126.5 ?
    N12 C13 H13 . . 126.5 ?
    C13 N13A C17A . . 106.65(18) ?
    C13 N13A C14 . . 133.6(2) ?
    C17A N13A C14 . . 119.8(2) ?
    C15 C14 N13A . . 118.2(2) ?
    C15 C14 H14 . . 120.9 ?
    N13A C14 H14 . . 120.9 ?
    C14 C15 C16 . . 121.5(2) ?
    C14 C15 H15 . . 119.2 ?
    C16 C15 H15 . . 119.2 ?
    C17 C16 C15 . . 121.1(2) ?
    C17 C16 H16 . . 119.5 ?
    C15 C16 H16 . . 119.5 ?
    C16 C17 C17A . . 118.4(2) ?
    C16 C17 H17 . . 120.8 ?
    C17A C17 H17 . . 120.8 ?
    C11 C17A C17 . . 130.5(2) ?
    C11 C17A N13A . . 108.49(19) ?
    C17 C17A N13A . . 121.0(2) ?
    N22 C21 C27A . . 106.9(2) ?
    N22 C21 H21 . . 126.5 ?
    C27A C21 H21 . . 126.5 ?
    C23 N22 C21 . . 110.4(2) ?
    C23 N22 C22 . . 124.2(2) ?
    C21 N22 C22 . . 125.3(2) ?
    N22 C22 H22A . . 109.5 ?
    N22 C22 H22B . . 109.5 ?
    H22A C22 H22B . . 109.5 ?
    N22 C22 H22C . . 109.5 ?
    H22A C22 H22C . . 109.5 ?
    H22B C22 H22C . . 109.5 ?
    N22 C23 N23A . . 107.7(2) ?
    N22 C23 H23 . . 126.2 ?
    N23A C23 H23 . . 126.2 ?
    C23 N23A C24 . . 130.2(2) ?
    C23 N23A C27A . . 108.6(2) ?
    C24 N23A C27A . . 121.2(2) ?
    C25 C24 N23A . . 118.0(2) ?
    C25 C24 H24 . . 121 ?
    N23A C24 H24 . . 121 ?
    C24 C25 C26 . . 121.7(2) ?
    C24 C25 H25 . . 119.1 ?
    C26 C25 H25 . . 119.1 ?
    C27 C26 C25 . . 121.0(2) ?
    C27 C26 H26 . . 119.5 ?
    C25 C26 H26 . . 119.5 ?
    C26 C27 C27A . . 118.9(2) ?
    C26 C27 H27 . . 120.5 ?
    C27A C27 H27 . . 120.5 ?
    C21 C27A N23A . . 106.4(2) ?
    C21 C27A C27 . . 134.5(2) ?
    N23A C27A C27 . . 119.0(2) ?
    Cl3 Mn1 Cl4 . . 115.23(3) y
    Cl3 Mn1 Cl1 . . 106.36(3) y
    Cl4 Mn1 Cl1 . . 105.81(3) y
    Cl3 Mn1 Cl2 . . 110.21(3) y
    Cl4 Mn1 Cl2 . . 107.51(3) y
    Cl1 Mn1 Cl2 . . 111.72(2) y
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C17A C11 N12 C13 . . . . -0.3(3) ?
    C17A C11 N12 C12 . . . . -178.7(2) ?
    C11 N12 C13 N13A . . . . 0.1(2) ?
    C12 N12 C13 N13A . . . . 178.5(2) ?
    N12 C13 N13A C17A . . . . 0.1(2) ?
    N12 C13 N13A C14 . . . . -179.8(2) ?
    C13 N13A C14 C15 . . . . -178.1(2) ?
    C17A N13A C14 C15 . . . . 2.0(3) ?
    N13A C14 C15 C16 . . . . -0.7(4) ?
    C14 C15 C16 C17 . . . . -1.1(4) ?
    C15 C16 C17 C17A . . . . 1.3(4) ?
    N12 C11 C17A C17 . . . . -178.0(2) ?
    N12 C11 C17A N13A . . . . 0.4(2) ?
    C16 C17 C17A C11 . . . . 178.4(2) ?
    C16 C17 C17A N13A . . . . 0.1(4) ?
    C13 N13A C17A C11 . . . . -0.3(2) ?
    C14 N13A C17A C11 . . . . 179.6(2) ?
    C13 N13A C17A C17 . . . . 178.3(2) ?
    C14 N13A C17A C17 . . . . -1.8(3) ?
    C27A C21 N22 C23 . . . . 0.2(3) ?
    C27A C21 N22 C22 . . . . -178.2(2) ?
    C21 N22 C23 N23A . . . . -0.3(3) ?
    C22 N22 C23 N23A . . . . 178.2(2) ?
    N22 C23 N23A C24 . . . . -179.9(2) ?
    N22 C23 N23A C27A . . . . 0.3(3) ?
    C23 N23A C24 C25 . . . . -179.8(2) ?
    C27A N23A C24 C25 . . . . 0.0(3) ?
    N23A C24 C25 C26 . . . . -1.6(4) ?
    C24 C25 C26 C27 . . . . 2.2(4) ?
    C25 C26 C27 C27A . . . . -1.1(4) ?
    N22 C21 C27A N23A . . . . 0.0(2) ?
    N22 C21 C27A C27 . . . . 178.7(3) ?
    C23 N23A C27A C21 . . . . -0.1(3) ?
    C24 N23A C27A C21 . . . . 180.0(2) ?
    C23 N23A C27A C27 . . . . -179.1(2) ?
    C24 N23A C27A C27 . . . . 1.0(3) ?
    C26 C27 C27A C21 . . . . -179.1(3) ?
    C26 C27 C27A N23A . . . . -0.5(3) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    C11 H11 Cl4 . 0.95 2.76 3.592(2) 146.4 yes
    C13 H13 Cl1 2_665 0.95 2.66 3.422(2) 137.5 yes
    C14 H14 Cl1 2_665 0.95 2.79 3.549(3) 137.2 yes
    C21 H21 Cl3 1_465 0.95 2.80 3.632(2) 146.6 yes
    C22 H22C Cl2 2_665 0.98 2.82 3.742(3) 156.3 yes
    C23 H23 Cl1 1_565 0.95 2.81 3.440(3) 125.0 yes
    C24 H24 Cl3 1_565 0.95 2.69 3.573(3) 154.4 yes
    C27 H27 Cl4 2_666 0.95 2.77 3.600(3) 146.2 yes
data_global
_journal_date_recd_electronic     2023-03-02
_journal_date_accepted     2023-03-23
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2023
_journal_volume     79
_journal_issue      4
_journal_page_first     0
_journal_page_last     0
_journal_paper_category     GM
_journal_paper_doi     10.1107/S2056989023002761
_journal_coeditor_code     JQ2027
_publ_contact_author_name     'Olga Yu. Vassilyeva'
_publ_contact_author_address
;
Department of Chemistry,
Taras Shevchenko National University of Kyiv,
64/13 Volodymyrska Street,
Kyiv 01601, Ukraine
;
_publ_contact_author_email     vassilyeva@univ.kiev.ua
_publ_contact_author_fax    '(+38)_044_2862467'
_publ_contact_author_phone    '(+38)_044_2354371'
_publ_section_title
;
Synthesis, crystal structure and Hirshfeld surface analysis of the hybrid salt
bis(2-methylimidazo[1,5-a]pyridin-2-ium) tetrachloridomanganate(II)
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Olga Yu. Vassilyeva' .
;
Department of Chemistry,
Taras Shevchenko National University of Kyiv,
64/13 Volodymyrska Street,
Kyiv 01601, Ukraine
;
    'Buvaylo, Elena A.' .
;
Department of Chemistry,
Taras Shevchenko National University of Kyiv,
64/13 Volodymyrska Street,
Kyiv 01601, Ukraine
;
    'Vladimir N. Kokozay' .
;
Department of Chemistry,
Taras Shevchenko National University of Kyiv,
64/13 Volodymyrska Street,
Kyiv 01601, Ukraine
;
    'Brian W. Skelton' .
;
School of Molecular Sciences
M310, University of Western Australia,
Perth, WA 6009,
Australia
;
_publ_section_synopsis
;
The 0-D hybrid salt (C₈H₉N₂)₂[MnCl₄] with a pseudo-layered arrangement
of the organic and inorganic sheets is isomorphous with the Zn and Cd
analogues. According to the Hirshfeld surface analysis,  non-conventional
C---H...Cl---Mn hydrogen bonding is predominant in the crystal packing.
;
