{<i>S</i>-Benzyl 3-[(6-methylpyridin-2-yl)methylidene]dithiocarbazato}nickel(II) monohydrate
Omar, Siti Aminah; Ravoof, Thahira B. S. A.; Mohamed Tahir, Mohamed Ibrahim; Crouse, Karen A.; Acta Crystallographica Section E 68 (2012) m316–m317; doi:10.1107/S1600536812006952

data_2234033
_publ_section_title
;
 {<i>S</i>-Benzyl
 3-[(6-methylpyridin-2-yl)methylidene]dithiocarbazato}nickel(II)
 monohydrate
;
_journal_coeditor_code           WM2591
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m316
_journal_page_last               m317
_journal_paper_doi               10.1107/S1600536812006952
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C15 H14 N3 S2)2], H2 O'
_chemical_formula_moiety         'C30 H28 N6 Ni S4, H2 O'
_chemical_formula_sum            'C30 H30 N6 Ni O S4'
_chemical_formula_weight         677.58
_chemical_name_systematic
;
{<i>S</i>-Benzyl 3-[(6-methylpyridin-2-yl)methylidene]dithiocarbazato}nickel(II)
monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 111.404(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2165(5)
_cell_length_b                   13.2474(3)
_cell_length_c                   15.5935(3)
_cell_measurement_reflns_used    6534
_cell_measurement_temperature    150
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     3118.86(15)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2002)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2002)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'Oxford Diffraction Gemini CCD'
_diffrn_measurement_method       'combined \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20706
_diffrn_reflns_theta_full        26.373
_diffrn_reflns_theta_max         28.981
_diffrn_reflns_theta_min         2.184
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2002)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9739
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.0011391
_refine_ls_shift/su_mean         5.4651704
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + (0.04P)^2^ + 2.87P], where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0874
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                6011
_reflns_number_total             7223
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2591.cif
_cod_data_source_block           I
_cod_original_cell_volume        3118.86(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C30 H30 N6 Ni1 O1 S4'
_cod_database_code               2234033
_cod_database_fobs_code          2234033