Tetrakis[1-phenyl-3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-1-one-κ<i>N</i>^4^]bis(thiocyanato-κ<i>N</i>)nickel(II)
Guo, Jian-Hua; Acta Crystallographica Section E 66 (2010) m1687–; doi:10.1107/S1600536810049081

data_2228515
_publ_section_title
;
 Tetrakis[1-phenyl-3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-1-one-\k<i>N</i>^4^]bis(thiocyanato-\k<i>N</i>)nickel(II)
;
_journal_coeditor_code           PK2286
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1687
_journal_paper_doi               10.1107/S1600536810049081
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (N C S)2 (C11 H11 N3 O)4]'
_chemical_formula_moiety         'C46 H44 N14 Ni O4 S2'
_chemical_formula_sum            'C46 H44 N14 Ni O4 S2'
_chemical_formula_weight         979.78
_chemical_name_systematic
;
Tetrakis[1-phenyl-3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-1-one-
\k<i>N</i>^4^]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
_cell_angle_alpha                68.907(2)
_cell_angle_beta                 74.765(2)
_cell_angle_gamma                81.687(2)
_cell_formula_units_Z            1
_cell_length_a                   7.8067(10)
_cell_length_b                   11.8539(15)
_cell_length_c                   13.8179(17)
_cell_measurement_reflns_used    3376
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      2.71
_cell_volume                     1149.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0148
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6289
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4016
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.2997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                3540
_reflns_number_total             4016
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2286.cif
_cod_data_source_block           I
_cod_database_code               2228515
_cod_database_fobs_code          2228515