##############################################################################
#                                                                            #
# This CIF contains the data for a data article accepted for                 #
# publication in IUCrData. It conforms to the requirements of                #
# Notes for Authors for IUCrData, and has been                               #
# peer reviewed under the auspices of IUCrData.                              #
#                                                                            #
# 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 data    # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_database_code_depnum_ccdc_archive 'CCDC 1951407'
_audit_creation_method     'SHELXL-2014/7'
_journal_date_recd_electronic     2019-08-26
_journal_date_accepted     2019-09-04
_journal_name_full     'IUCrData'
_journal_year     2019
_journal_volume     4
_journal_issue      9
_journal_page_first     0
_journal_page_last     0
_journal_paper_category     HM
_journal_paper_doi     10.1107/S2414314619012318
_journal_coeditor_code     SJ4208
_publ_contact_author_name     'Kathrin Junge'
_publ_contact_author_address
;
Leibniz-Institut für Katalyse e. V. an der Universität Rostock
Albert-Einstein-Str. 29a
18059 Rostock
Germany
;
_publ_contact_author_email     kathrin.junge@catalysis.de
_publ_contact_author_fax     '+49(381)1281-5000'
_publ_contact_author_phone     '+49(381)1281-138'
_publ_section_title
;
Bis(quinolinium) tetrabromidomanganate(II)
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Papa, Veronica' .
;
Leibniz-Institut für Katalyse e. V. an der Universität Rostock
Albert-Einstein-Str. 29a
18059 Rostock
Germany
;
    'Spannenberg, Anke' .
;
Leibniz-Institut für Katalyse e. V. an der Universität Rostock
Albert-Einstein-Str. 29a
18059 Rostock
Germany
;
    'Beller, Matthias' .
;
Leibniz-Institut für Katalyse e. V. an der Universität Rostock
Albert-Einstein-Str. 29a
18059 Rostock
Germany
;
    'Junge, Kathrin' .
;
Leibniz-Institut für Katalyse e. V. an der Universität Rostock
Albert-Einstein-Str. 29a
18059 Rostock
Germany
;
_publ_section_synopsis
;
The title compound consists of two quinolinium cations and an MnBr₄ anion,
which exhibits a distorted tetrahedral coordination geometry.
;
_chemical_name_systematic
;
Bis(quinolinium) tetrabromidomanganate(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     '2(C9 H8 N +), Mn Br4 2-'
_chemical_formula_sum     'C18 H16 Br4 Mn N2'
_chemical_formula_iupac     '(C9 H8 N)2 [Mn Br4]'
_chemical_formula_weight     634.91
_chemical_melting_point     ?
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'C 2/c'
_space_group_name_Hall     '-C 2yc'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     17.4314(6)
_cell_length_b     9.1871(3)
_cell_length_c     13.2270(4)
_cell_angle_alpha     90
_cell_angle_beta     93.7501(12)
_cell_angle_gamma     90
_cell_volume     2113.69(12)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     9902
_cell_measurement_theta_min     2.51
_cell_measurement_theta_max     30.49
_cell_measurement_temperature     150(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.443
_exptl_crystal_size_mid     0.416
_exptl_crystal_size_min     0.168
_exptl_crystal_density_diffrn     1.995
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     1212
_exptl_absorpt_coefficient_mu     8.190
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_absorpt_correction_T_min     0.12
_exptl_absorpt_correction_T_max     0.34
_diffrn_ambient_temperature     150(2)
_diffrn_source     'fine-focus sealed tube'
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     8.3333
_diffrn_reflns_number     17446
_diffrn_reflns_av_R_equivalents     0.0271
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_theta_min     2.342
_diffrn_reflns_theta_max     27.999
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -22
_diffrn_reflns_limit_h_max     22
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     14
_refine_special_details     ?
_reflns_number_total     2545
_reflns_number_gt     2373
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0186
_refine_ls_R_factor_gt     0.0163
_refine_ls_wR_factor_gt     0.0397
_refine_ls_wR_factor_ref     0.0406
_refine_ls_goodness_of_fit_ref     1.053
_refine_ls_restrained_S_all     1.053
_refine_ls_number_reflns     2545
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0192P)²+1.7599P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.003
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.278
_refine_diff_density_min     -0.451
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
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' 0.0000 0.0000
                         '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'
    'Mn' 'Mn' 0.3368 0.7283
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Br' 'Br' -0.2901 2.4595
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008); Mercury (Macrae et al.,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
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
    Br Br1 0.59434(2) 0.56020(2) 0.16817(2) 0.02499(5) Uani d 1 . .
    Br Br2 0.55967(2) 0.23982(2) 0.38636(2) 0.02340(5) Uani d 1 . .
    C C1 0.90430(11) 0.7807(2) 0.56459(13) 0.0302(4) Uani d 1 . .
    H H1B 0.9547 0.7726 0.5418 0.036 Uiso calc 1 . .
    C C2 0.87027(11) 0.66136(19) 0.60845(13) 0.0308(4) Uani d 1 . .
    H H2 0.8972 0.5717 0.6161 0.037 Uiso calc 1 . .
    C C3 0.79790(11) 0.67462(18) 0.64031(12) 0.0282(4) Uani d 1 . .
    H H3 0.7741 0.5931 0.6694 0.034 Uiso calc 1 . .
    C C4 0.75792(9) 0.80749(17) 0.63065(11) 0.0212(3) Uani d 1 . .
    C C5 0.68293(10) 0.8285(2) 0.66219(13) 0.0307(4) Uani d 1 . .
    H H5 0.6572 0.7507 0.6930 0.037 Uiso calc 1 . .
    C C6 0.64737(11) 0.9590(2) 0.64878(15) 0.0365(4) Uani d 1 . .
    H H6 0.5969 0.9718 0.6703 0.044 Uiso calc 1 . .
    C C7 0.68442(11) 1.0755(2) 0.60344(15) 0.0337(4) Uani d 1 . .
    H H7 0.6585 1.1660 0.5944 0.040 Uiso calc 1 . .
    C C8 0.75718(11) 1.06050(18) 0.57222(13) 0.0276(4) Uani d 1 . .
    H H8 0.7821 1.1398 0.5420 0.033 Uiso calc 1 . .
    C C9 0.79424(9) 0.92592(16) 0.58566(11) 0.0195(3) Uani d 1 . .
    Mn Mn1 0.5000 0.39954(3) 0.2500 0.01891(7) Uani d 1 . .
    N N1 0.86666(8) 0.90510(16) 0.55456(10) 0.0248(3) Uani d 1 . .
    H H1A 0.8907(15) 0.975(3) 0.524(2) 0.059(8) Uiso 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
    Br1 Mn1 . 2.5073(2) ?
    Br2 Mn1 . 2.4986(2) ?
    C1 N1 . 1.320(2) ?
    C1 C2 . 1.391(3) ?
    C1 H1B . 0.9500 ?
    C2 C3 . 1.361(3) ?
    C2 H2 . 0.9500 ?
    C3 C4 . 1.407(2) ?
    C3 H3 . 0.9500 ?
    C4 C9 . 1.410(2) ?
    C4 C5 . 1.411(2) ?
    C5 C6 . 1.356(3) ?
    C5 H5 . 0.9500 ?
    C6 C7 . 1.404(3) ?
    C6 H6 . 0.9500 ?
    C7 C8 . 1.366(3) ?
    C7 H7 . 0.9500 ?
    C8 C9 . 1.401(2) ?
    C8 H8 . 0.9500 ?
    C9 N1 . 1.366(2) ?
    Mn1 Br2 2_655 2.4986(2) ?
    Mn1 Br1 2_655 2.5073(2) ?
    N1 H1A . 0.88(3) ?
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
    N1 C1 C2 . . 120.10(17) ?
    N1 C1 H1B . . 119.9 ?
    C2 C1 H1B . . 119.9 ?
    C3 C2 C1 . . 119.18(16) ?
    C3 C2 H2 . . 120.4 ?
    C1 C2 H2 . . 120.4 ?
    C2 C3 C4 . . 120.86(16) ?
    C2 C3 H3 . . 119.6 ?
    C4 C3 H3 . . 119.6 ?
    C3 C4 C9 . . 118.32(15) ?
    C3 C4 C5 . . 123.69(16) ?
    C9 C4 C5 . . 117.98(15) ?
    C6 C5 C4 . . 120.45(17) ?
    C6 C5 H5 . . 119.8 ?
    C4 C5 H5 . . 119.8 ?
    C5 C6 C7 . . 120.70(17) ?
    C5 C6 H6 . . 119.7 ?
    C7 C6 H6 . . 119.7 ?
    C8 C7 C6 . . 120.94(17) ?
    C8 C7 H7 . . 119.5 ?
    C6 C7 H7 . . 119.5 ?
    C7 C8 C9 . . 118.70(16) ?
    C7 C8 H8 . . 120.6 ?
    C9 C8 H8 . . 120.6 ?
    N1 C9 C8 . . 120.85(15) ?
    N1 C9 C4 . . 117.91(14) ?
    C8 C9 C4 . . 121.23(15) ?
    Br2 Mn1 Br2 . 2_655 108.068(14) ?
    Br2 Mn1 Br1 . . 113.799(6) ?
    Br2 Mn1 Br1 2_655 . 106.734(5) ?
    Br2 Mn1 Br1 . 2_655 106.733(5) ?
    Br2 Mn1 Br1 2_655 2_655 113.798(6) ?
    Br1 Mn1 Br1 . 2_655 107.877(14) ?
    C1 N1 C9 . . 123.62(15) ?
    C1 N1 H1A . . 115.4(18) ?
    C9 N1 H1A . . 121.0(17) ?
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
    N1 C1 C2 C3 . . . . 0.2(3) ?
    C1 C2 C3 C4 . . . . -0.9(2) ?
    C2 C3 C4 C9 . . . . 1.0(2) ?
    C2 C3 C4 C5 . . . . -179.94(16) ?
    C3 C4 C5 C6 . . . . -178.77(17) ?
    C9 C4 C5 C6 . . . . 0.3(2) ?
    C4 C5 C6 C7 . . . . -0.1(3) ?
    C5 C6 C7 C8 . . . . -0.3(3) ?
    C6 C7 C8 C9 . . . . 0.4(3) ?
    C7 C8 C9 N1 . . . . 179.22(16) ?
    C7 C8 C9 C4 . . . . -0.2(2) ?
    C3 C4 C9 N1 . . . . -0.5(2) ?
    C5 C4 C9 N1 . . . . -179.59(14) ?
    C3 C4 C9 C8 . . . . 178.94(15) ?
    C5 C4 C9 C8 . . . . -0.2(2) ?
    C2 C1 N1 C9 . . . . 0.3(3) ?
    C8 C9 N1 C1 . . . . -179.57(16) ?
    C4 C9 N1 C1 . . . . -0.2(2) ?
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
    N1 H1A Br1 4_655 0.88(3) 2.69(3) 3.3815(14) 137(2)
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
