Tetrakis(4-benzoylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)manganese(II)
Wellm, Carsten; Näther, Christian; Acta Crystallographica Section E 74 (2018) 1899–1902; doi:10.1107/S2056989018016432

data_2242773
_publ_section_title
;
 Tetrakis(4-benzoylpyridine-\k<i>N</i>)bis(isothiocyanato-\k<i>N</i>)manganese(II)
;
_journal_coeditor_code           WM5475
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1899
_journal_page_last               1902
_journal_paper_doi               10.1107/S2056989018016432
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Mn (N C S)2 (C12 H9 N O)4]'
_chemical_formula_moiety         'C50 H36 Mn N6 O4 S2'
_chemical_formula_sum            'C50 H36 Mn N6 O4 S2'
_chemical_formula_weight         903.91
_chemical_name_systematic
Tetrakis(4-benzoylpyridine-\k<i>N</i>)bis(isothiocyanato-\k<i>N</i>)manganese(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90.493(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1463(6)
_cell_length_b                   20.9990(11)
_cell_length_c                   11.2177(7)
_cell_measurement_reflns_used    22833
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.43
_cell_volume                     2154.4(2)
_computing_cell_refinement
;
X-Area (Stoe, 2008)
;
_computing_data_collection
;
X-Area (Stoe, 2008)
;
_computing_data_reduction
;
X-Area (Stoe, 2008)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       'Phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22833
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.010
_diffrn_reflns_theta_min         2.429
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  0.9885
_exptl_absorpt_correction_T_min  0.8359
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>X-Shape</i> and <i>X-RED32</i>; Stoe, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       needle
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.422
_refine_ls_extinction_coef       0.0166(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   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0684P)^2^+0.6450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                3912
_reflns_number_total             4717
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5475sup1.cif
_cod_data_source_block           I
_cod_database_code               2242773
_cod_database_fobs_code          2242773
_shelx_hkl_checksum              63291
_shelx_res_checksum              36889
_shelxl_version_number           2.014