Bis(quinolinium) tetrabromidomanganate(II)
Papa, Veronica; Spannenberg, Anke; Beller, Matthias; Junge, Kathrin; IUCrData 4 (2019) x191231–; doi:10.1107/S2414314619012318

data_1552316
_publ_section_title
;
 Bis(quinolinium) tetrabromidomanganate(II)
;
_journal_coeditor_code           SJ4208
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x191231
_journal_paper_doi               10.1107/S2414314619012318
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          '(C9 H8 N)2 [Mn Br4]'
_chemical_formula_moiety         '2(C9 H8 N +), Mn Br4 2-'
_chemical_formula_sum            'C18 H16 Br4 Mn N2'
_chemical_formula_weight         634.91
_chemical_name_systematic
;
Bis(quinolinium) tetrabromidomanganate(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.7501(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4314(6)
_cell_length_b                   9.1871(3)
_cell_length_c                   13.2270(4)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.51
_cell_volume                     2113.69(12)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008); Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17446
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.342
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    8.190
_exptl_absorpt_correction_T_max  0.34
_exptl_absorpt_correction_T_min  0.12
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_description       prism
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.443
_exptl_crystal_size_mid          0.416
_exptl_crystal_size_min          0.168
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.451
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0163
_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^)+(0.0192P)^2^+1.7599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0397
_refine_ls_wR_factor_ref         0.0406
_reflns_number_gt                2373
_reflns_number_total             2545
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4208sup1.cif
_cod_data_source_block           I
_cod_database_code               1552316
_shelx_hkl_checksum              78756
_shelx_res_checksum              25283
_cod_database_fobs_code 1552316