Tetrakis(pyrazine-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)manganese(II)
Liu, T.; Xie, Z.-P.; Acta Crystallographica Section E 63 (2007) m1820–; doi:10.1107/S1600536807026852

data_2214020
_publ_section_title
;
 Tetrakis(pyrazine-\k<i>N</i>)bis(thiocyanato-\k<i>N</i>)manganese(II)
;
_journal_coeditor_code           AT2309
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1820
_journal_paper_doi               10.1107/S1600536807026852
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (NCS)2 (C4 H4 N2)4]'
_chemical_formula_moiety         'C18 H16 Mn N10 S2'
_chemical_formula_sum            'C18 H16 Mn N10 S2'
_chemical_formula_weight         491.47
_chemical_name_systematic
;
 Tetrakis(pyrazine-\kN)bis(thiocyanato-\kN)manganese(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.759(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.425(5)
_cell_length_b                   14.543(4)
_cell_length_c                   15.022(3)
_cell_measurement_reflns_used    2231
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.807
_cell_measurement_theta_min      2.298
_cell_volume                     2495.7(14)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7912
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         2.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.9520
_exptl_absorpt_correction_T_min  0.8359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.389
_refine_ls_extinction_coef       0.0113(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1074P)^2^+0.9725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1587
_reflns_number_gt                1675
_reflns_number_total             2434
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2309.cif
_cod_data_source_block           I
_cod_original_cell_volume        2495.7(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214020
_cod_database_fobs_code          2214020