Crystal structure of bis(4-benzoylpyridine-κ<i>N</i>)bis(methanol-κ<i>O</i>)bis(thiocyanato-κ<i>N</i>)nickel(II) methanol monosolvate
Wellm, Carsten; Näther, Christian; Acta Crystallographica Section E 75 (2019) 299–303; doi:10.1107/S2056989019001555

data_2242836
_publ_section_title
;
 Crystal structure of
 bis(4-benzoylpyridine-\k<i>N</i>)bis(methanol-\k<i>O</i>)bis(thiocyanato-\k<i>N</i>)nickel(II)
 methanol monosolvate
;
_journal_coeditor_code           WM5485
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              299
_journal_page_last               303
_journal_paper_doi               10.1107/S2056989019001555
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Ni (N C S)2 (C12 H9 N O)2 (C H4 O)2], C H4 O'
_chemical_formula_moiety         'C28 H26 N4 Ni O4 S2, C H4 O'
_chemical_formula_sum            'C29 H30 N4 Ni O5 S2'
_chemical_formula_weight         637.40
_chemical_name_systematic
'Bis(4-benzoylpyridine-\k<i>N</i>)bis(methanol-\k<i>O</i>)bis(thiocyanato-\k<i>N</i>)nickel(II) methanol monosolvate'
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.021(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0588(6)
_cell_length_b                   7.5515(3)
_cell_length_c                   33.0408(16)
_cell_measurement_reflns_used    17675
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.10
_cell_measurement_theta_min      1.24
_cell_volume                     3001.4(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
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            17675
_diffrn_reflns_theta_full        24.099
_diffrn_reflns_theta_max         24.099
_diffrn_reflns_theta_min         1.236
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.8752
_exptl_absorpt_correction_T_min  0.6383
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>X-SHAPE</i> and <i>X-RED32</i>; Stoe, 2008)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+0.7722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                4004
_reflns_number_total             4726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5485sup1.cif
_cod_data_source_block           I
_cod_database_code               2242836
_cod_database_fobs_code          2242836
_shelx_hkl_checksum              85437
_shelx_res_checksum              56044