Tetrakis{1-[4-(1<i>H</i>-imidazol-1-yl-κ<i>N</i>^3^)phenyl]ethanone}bis(isothiocyanato-κ<i>N</i>)nickel(II)
Zhao, Juan; Liu, Bao-Cheng; Acta Crystallographica Section E 68 (2012) m967–; doi:10.1107/S1600536812027092

data_2235606
_publ_section_title
;
 Tetrakis{1-[4-(1<i>H</i>-imidazol-1-yl-\k<i>N</i>^3^)phenyl]ethanone}bis(isothiocyanato-\k<i>N</i>)nickel(II)
;
_journal_coeditor_code           RZ2769
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m967
_journal_paper_doi               10.1107/S1600536812027092
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (N C S)2 (C11 H10 N2 O)4]'
_chemical_formula_moiety         'C46 H40 N10 Ni O4 S2'
_chemical_formula_sum            'C46 H40 N10 Ni O4 S2'
_chemical_formula_weight         919.71
_chemical_name_systematic
;
Tetrakis{1-[4-(1<i>H</i>-imidazol-1-yl-
\k<i>N</i>^3^)phenyl]ethanone}bis(isothiocyanato-\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                85.7010(10)
_cell_angle_beta                 88.161(2)
_cell_angle_gamma                73.6840(10)
_cell_formula_units_Z            1
_cell_length_a                   8.4816(4)
_cell_length_b                   8.8834(4)
_cell_length_c                   15.0357(8)
_cell_measurement_reflns_used    4970
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.94
_cell_measurement_theta_min      6.64
_cell_volume                     1084.12(9)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0760
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8987
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         13
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.648
_refine_diff_density_min         -1.222
_refine_ls_extinction_coef       0.026(6)
_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   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0654
_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^)+(0.1329P)^2^+1.2354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.2586
_reflns_number_gt                2231
_reflns_number_total             4005
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2769.cif
_cod_data_source_block           I
_cod_database_code               2235606
_cod_database_fobs_code          2235606