Tetrakis(1-phenyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)bis(thiocyanato-κ<i>N</i>)nickel(II)
Zheng, Shao-Mei; Liu, Bao-Cheng; Acta Crystallographica Section E 68 (2012) m623–; doi:10.1107/S1600536812015437

data_2234558
_publ_section_title
;
 Tetrakis(1-phenyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)bis(thiocyanato-\k<i>N</i>)nickel(II)
;
_journal_coeditor_code           CV5267
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m623
_journal_paper_doi               10.1107/S1600536812015437
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (N C S)2 (C9 H8 N2)4]'
_chemical_formula_moiety         'C38 H32 N10 Ni S2'
_chemical_formula_sum            'C38 H32 N10 Ni S2'
_chemical_formula_weight         751.57
_chemical_name_systematic
;
Tetrakis(1-phenyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)bis(thiocyanato-
\k<i>N</i>)nickel(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.2390(10)
_cell_angle_beta                 77.5630(10)
_cell_angle_gamma                67.5610(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9418(5)
_cell_length_b                   12.8955(6)
_cell_length_c                   16.7076(8)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.99
_cell_measurement_theta_min      6.10
_cell_volume                     1831.91(15)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS Spider'
_diffrn_measurement_method       '\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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15208
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         13
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.762
_refine_diff_density_min         -1.296
_refine_ls_extinction_coef       0.021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6791
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0622
_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^)+(0.1432P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.2357
_reflns_number_gt                4333
_reflns_number_total             6791
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5267.cif
_cod_data_source_block           I
_cod_database_code               2234558
_cod_database_fobs_code          2234558