Bis[4-(dimethylamino)pyridinium] bis[4-(dimethylamino)pyridine-κ<i>N</i>^1^]tetrakis(thiocyanato-κ<i>N</i>)manganate(II)
Wöhlert, Susanne; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 68 (2012) m1528–; doi:10.1107/S1600536812047678

data_2237055
_publ_section_title
;
 Bis[4-(dimethylamino)pyridinium]
 bis[4-(dimethylamino)pyridine-\k<i>N</i>^1^]tetrakis(thiocyanato-\k<i>N</i>)manganate(II)
;
_journal_coeditor_code           VM2182
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1528
_journal_paper_doi               10.1107/S1600536812047678
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C7 H11 N2)2 [Mn (N C S)4 (C7 H10 N2)2]'
_chemical_formula_moiety         '2(C7 H11 N2 +), C18 H20 Mn N8 S4 2-'
_chemical_formula_sum            'C32 H42 Mn N12 S4'
_chemical_formula_weight         777.96
_chemical_name_systematic
;
Bis[4-(dimethylamino)pyridinium] bis[4-(dimethylamino)pyridine-
\k<i>N</i>^1^]tetrakis(thiocyanato-\k<i>N</i>)manganate(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.520(9)
_cell_angle_beta                 96.794(9)
_cell_angle_gamma                107.400(8)
_cell_formula_units_Z            2
_cell_length_a                   11.7307(8)
_cell_length_b                   11.9010(9)
_cell_length_c                   15.4224(12)
_cell_measurement_reflns_used    24452
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.59
_cell_volume                     1966.6(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2008)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2008)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2008)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'XCIF in SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       'phi scan'
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24452
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  0.9682
_exptl_absorpt_correction_T_min  0.8733
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             814
_exptl_crystal_size_max          0.1750
_exptl_crystal_size_mid          0.1048
_exptl_crystal_size_min          0.0451
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.724
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         9338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0727P)^2^+0.0822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                6752
_reflns_number_total             9338
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vm2182.cif
_cod_data_source_block           I
_cod_database_code               2237055
_cod_database_fobs_code          2237055