Bis{<i>S</i>-benzyl 3-[(6-methylpyridin-2-yl)methylidene]dithiocarbazato}nickel(II)
Ravoof, Thahira Begum S. A.; Omar, Siti Aminah; Mohamed Tahir, Mohamed Ibrahim; Crouse, Karen A.; Acta Crystallographica Section E 68 (2012) m664–; doi:10.1107/S1600536812017333

data_2234839
_publ_section_title
;
 Bis{<i>S</i>-benzyl
 3-[(6-methylpyridin-2-yl)methylidene]dithiocarbazato}nickel(II)
;
_journal_coeditor_code           WM2622
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m664
_journal_paper_doi               10.1107/S1600536812017333
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C15 H14 N3 S2)2]'
_chemical_formula_moiety         'C30 H28 N6 Ni1 S4'
_chemical_formula_sum            'C30 H28 N6 Ni S4'
_chemical_formula_weight         659.57
_chemical_name_systematic
;
Bis{<i>S</i>-benzyl
3-[(6-methylpyridin-2-yl)methylidene]dithiocarbazato}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   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                69.520(5)
_cell_angle_beta                 87.516(5)
_cell_angle_gamma                89.446(5)
_cell_formula_units_Z            4
_cell_length_a                   12.3544(9)
_cell_length_b                   15.6411(6)
_cell_length_c                   16.9333(10)
_cell_measurement_reflns_used    10517
_cell_measurement_temperature    150
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     3062.4(3)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>, 1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_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 0.955
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23348
_diffrn_reflns_theta_full        25.059
_diffrn_reflns_theta_max         28.803
_diffrn_reflns_theta_min         2.164
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrysAlisPro</i>; Agilent, 2011)'
_exptl_crystal_colour            green--black
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9720
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         13696
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.00131
_refine_ls_shift/su_mean         0.00004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + (0.03P)^2^ + 1.88P], where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0870
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                11306
_reflns_number_total             13743
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2622.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C30 H28 N6 Ni1 S4'
_cod_database_code               2234839
_cod_database_fobs_code          2234839