Crystal structure of bis(acetonitrile-κ<i>N</i>)bis(4-benzoylpyridine-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II)
Suckert, Stefan; Werner, Julia; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 73 (2017) 365–368; doi:10.1107/S2056989017002201

data_2242229
_publ_section_title
;
 Crystal structure of
 bis(acetonitrile-\k<i>N</i>)bis(4-benzoylpyridine-\k<i>N</i>)bis(thiocyanato-\k<i>N</i>)cobalt(II)
;
_journal_coeditor_code           WM5365
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              365
_journal_page_last               368
_journal_paper_doi               10.1107/S2056989017002201
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Co (N C S)2 (C2 H3 N)2 (C12 H9 N O)2]'
_chemical_formula_moiety         'C30 H24 Co N6 O2 S2'
_chemical_formula_sum            'C30 H24 Co N6 O2 S2'
_chemical_formula_weight         623.60
_chemical_name_systematic
;
Bis(acetonitrile-\k<i>N</i>)bis(4-benzoylpyridine-\k<i>N</i>)bis(thiocyanato-\
\k<i>N</i>)cobalt(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.547(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0304(6)
_cell_length_b                   8.3355(4)
_cell_length_c                   18.2581(12)
_cell_measurement_reflns_used    17991
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.69
_cell_volume                     1526.46(15)
_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
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_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  0.0318
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.074
_diffrn_reflns_theta_min         2.686
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>X-SHAPE</i> and <i>X-RED32</i>; Stoe, 2008)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       block
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.1615
_exptl_crystal_size_mid          0.0841
_exptl_crystal_size_min          0.0238
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.693
_refine_ls_extinction_coef       0.030(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0604P)^2^+0.5217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                2895
_reflns_number_total             3347
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5365sup1.cif
_cod_data_source_block           I
_cod_database_code               2242229
_cod_database_fobs_code          2242229
_shelx_hkl_checksum              59482
_shelx_res_checksum              43646