Crystal structure, synthesis and thermal properties of bis(acetonitrile-κ<i>N</i>)bis(4-benzoylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)nickel(II)
Wellm, Carsten; Näther, Christian; Acta Crystallographica Section E 75 (2019) 1685–1688; doi:10.1107/S2056989019013756

data_2243158
_publ_section_title
;
 Crystal structure, synthesis and thermal properties of
 bis(acetonitrile-\k<i>N</i>)bis(4-benzoylpyridine-\k<i>N</i>)bis(isothiocyanato-\k<i>N</i>)nickel(II)
;
_journal_coeditor_code           LH5928
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1685
_journal_page_last               1688
_journal_paper_doi               10.1107/S2056989019013756
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Ni (N C S)2 (C2 H2 N21)2 (C12 H9 N1 O1)2]'
_chemical_formula_moiety         'C30 H24 N6 Ni O2 S2'
_chemical_formula_sum            'C30 H24 N6 Ni O2 S2'
_chemical_formula_weight         623.38
_chemical_name_systematic
Bis(acetonitrile-\k<i>N</i>)bis(4-benzoylpyridine-\k<i>N</i>)bis(isothiocyanato-\k<i>N</i>)nickel(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                65.540(4)
_cell_angle_beta                 88.893(5)
_cell_angle_gamma                88.378(5)
_cell_formula_units_Z            1
_cell_length_a                   7.2716(5)
_cell_length_b                   10.4868(6)
_cell_length_c                   10.8677(6)
_cell_measurement_reflns_used    9692
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      2.059
_cell_volume                     754.02(8)
_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, 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 0.997
_diffrn_measured_fraction_theta_max 0.998
_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  0.0407
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9692
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.994
_diffrn_reflns_theta_min         2.059
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  0.9660
_exptl_absorpt_correction_T_min  0.8371
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-SHAPE and X-RED32; Stoe & Cie, 2008)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       needle
_exptl_crystal_F_000             322
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0383P)^2^+0.2958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                2634
_reflns_number_total             3283
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5928sup1.cif
_cod_data_source_block           I
_cod_database_code               2243158
_cod_database_fobs_code          2243158
_shelx_hkl_checksum              97322
_shelx_res_checksum              50806
_shelxl_version_number           2.014