Bis{(<i>Z</i>)-[(<i>E</i>)-2-(pyridin-2-ylmethylidene)hydrazin-1-ylidene][(pyridin-2-yl)methylsulfanyl]methanethiolato}nickel(II)
Khoo, Teng-Jin; bin Break, Mohammed Khaled; Tahir, M. Ibrahim M.; Krouse, Karen A.; Cowley, Andrew R.; Watkin, David J.; Acta Crystallographica Section E 69 (2013) m323–m324; doi:10.1107/S1600536813013032

data_2238080
_publ_section_title
;
 Bis{(<i>Z</i>)-[(<i>E</i>)-2-(pyridin-2-ylmethylidene)hydrazin-1-ylidene][(pyridin-2-yl)methylsulfanyl]methanethiolato}nickel(II)
;
_journal_coeditor_code           WM2742
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m323
_journal_page_last               m324
_journal_paper_doi               10.1107/S1600536813013032
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ni (C13 H11 N4 S2)2]'
_chemical_formula_moiety         'C26 H22 N8 Ni1 S4'
_chemical_formula_sum            'C26 H22 N8 Ni S4'
_chemical_formula_weight         633.49
_chemical_name_systematic
Bis{(<i>Z</i>)-[(<i>E</i>)-2-(pyridin-2-ylmethylidene)hydrazin-1-ylidene][(pyridin-2-yl)methylsulfanyl]methanethiolato}nickel(II)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                90
_cell_angle_beta                 103.8993(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.0501(4)
_cell_length_b                   8.00570(10)
_cell_length_c                   13.0743(2)
_cell_measurement_reflns_used    3175
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     2646.80(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5912
_diffrn_reflns_theta_full        27.481
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.669
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0797
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2066
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.000256
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights
 W = 1.0 or 1./2F
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1671
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                2066
_reflns_number_total             3030
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            wm2742.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C26 H22 N8 Ni1 S4'
_cod_database_code               2238080
_cod_database_fobs_code          2238080