Hexaimidazolium tetrachloromanganate(II) hexachloromanganate(II)
Zhang, Hui; Chen, Pu; Fang, Liang; Acta Crystallographica Section E 62 (2006) m658–m660; doi:10.1107/S1600536806006751

data_2208262
_publ_section_title
;
 Hexaimidazolium tetrachloromanganate(II) hexachloromanganate(II)
;
_journal_coeditor_code           BT2012
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m658
_journal_page_last               m660
_journal_paper_doi               10.1107/S1600536806006751
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C3 H5 N2)6 [Mn Cl6] [Mn Cl4]'
_chemical_formula_moiety         '6C3 H5 N2 + , Cl6 Mn 4- , Cl4 Mn 2-'
_chemical_formula_sum            'C18 H30 Cl10 Mn2 N12'
_chemical_formula_weight         878.92
_chemical_name_systematic
;
Hexaimidazolium tetrachloromanganese(II) hexachloromanganese(II)
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1117(19)
_cell_length_b                   12.1117(19)
_cell_length_c                   24.475(6)
_cell_measurement_reflns_used    24947
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      1.88
_cell_volume                     3590.3(12)
_computing_cell_refinement       SAINT
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            24947
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.480
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.420
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         2253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0321P)^2^+6.1483P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                1690
_reflns_number_total             2253
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2012.cif
_cod_data_source_block           I
_cod_original_cell_volume        3590.3(11)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2208262
_cod_database_fobs_code          2208262