Crystal structure of bis[<i>S</i>-hexyl 3-(4-methylbenzylidene)dithiocarbazato-κ^2^<i>N</i>^3^,<i>S</i>]nickel(II)
Howlader, M. B. H.; Begum, M. S.; Sheikh, M. C.; Miyatake, R.; Zangrando, E.; Acta Crystallographica Section E 71 (2015) m26–m27; doi:10.1107/S2056989015000328

data_2240383
_publ_section_title
;
 Crystal structure of bis[<i>S</i>-hexyl
 3-(4-methylbenzylidene)dithiocarbazato-\k^2^<i>N</i>^3^,<i>S</i>]nickel(II)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m26
_journal_page_last               m27
_journal_paper_doi               10.1107/S2056989015000328
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ni (C15 H21 N2 S2)2]'
_chemical_formula_moiety         'C30 H42 N4 Ni S4'
_chemical_formula_sum            'C30 H42 N4 Ni S4'
_chemical_formula_weight         645.62
_chemical_name_systematic
;
Bis[<i>S</i>-hexyl
3-(4-methylbenzylidene)dithiocarbazato-\k^2^<i>N</i>^3^,<i>S</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                86.522(3)
_cell_angle_beta                 84.850(3)
_cell_angle_gamma                79.057(3)
_cell_formula_units_Z            1
_cell_length_a                   4.6738(3)
_cell_length_b                   10.5132(5)
_cell_length_c                   16.4789(8)
_cell_measurement_reflns_used    5923
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.18
_cell_measurement_theta_min      4.29
_cell_volume                     791.00(7)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2001)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2001)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2001)
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2010)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9100
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.547
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Rigaku, 1995)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             342.00
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2834
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1314P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2006
_refine_ls_wR_factor_ref         0.2181
_reflns_number_gt                2029
_reflns_number_total             2834
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ds2244sup1.cf
_cod_data_source_block           I
_cod_database_code               2240383
_cod_database_fobs_code          2240383