Bis[<i>N</i>,<i>N</i>'-bis(octylsulfanyl)glyoximato]nickel(II)
Gurol, Ilke; Gumus, Gulay; Yuksel, Fatma; Jeanneau, Erwann; Ahsen, Vefa; Acta Crystallographica Section E 62 (2006) m3303–m3305; doi:10.1107/S1600536806046605

data_2211466
_publ_section_title
;
 Bis[<i>N</i>,<i>N</i>'-bis(octylsulfanyl)glyoximato]nickel(II)
;
_journal_coeditor_code           HY2030
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3303
_journal_page_last               m3305
_journal_paper_doi               10.1107/S1600536806046605
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C18 H35 N2 O2 S2)2]'
_chemical_formula_moiety         'C36 H70 N4 Ni1 O4 S4'
_chemical_formula_sum            'C36 H70 N4 Ni O4 S4'
_chemical_formula_weight         809.95
_chemical_melting_point          360
_chemical_name_systematic
;
Bis[N,N'-bis(octylsulfanyl)glyoximato]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_12.84
_cell_angle_alpha                90
_cell_angle_beta                 105.536(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   50.248(5)
_cell_length_b                   5.322(5)
_cell_length_c                   16.944(5)
_cell_measurement_reflns_used    11791
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      0.407
_cell_volume                     4366(4)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.122
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14667
_diffrn_reflns_theta_full        25.106
_diffrn_reflns_theta_max         27.896
_diffrn_reflns_theta_min         0.841
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0635
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = (weight)[1-(\DF/6\s(F))^2^]^2^, where weight =
1.0/[0.737T~0~(x)+0.674T~1~(x)+0.412T~n-1~(x)], where T~i~ are the Chebychev
polynomials and x = F~calc~/F~max~ (Watkin, 1994; Prince, 1982)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1248
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                2297
_reflns_number_total             5083
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2030.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C36 H70 N4 Ni1 O4 S4'
_cod_database_code               2211466
_cod_database_fobs_code          2211466