{<i>S</i>-Benzyl 3-[(6-methylpyridin-2-yl-κ<i>N</i>)methylidene]dithiocarbazato-κ^2^<i>N</i>^3^,<i>S</i>}zinc
Ravoof, Thahira B. S. A.; Omar, Siti Aminah; Mohamed Tahir, Mohamed Ibrahim; Crouse, Karen A.; Acta Crystallographica Section E 68 (2012) m534–m535; doi:10.1107/S1600536812013529

data_2234833
_publ_section_title
;
 {<i>S</i>-Benzyl
 3-[(6-methylpyridin-2-yl-\k<i>N</i>)methylidene]dithiocarbazato-\k^2^<i>N</i>^3^,<i>S</i>}zinc
;
_journal_coeditor_code           WM2612
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m534
_journal_page_last               m535
_journal_paper_doi               10.1107/S1600536812013529
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C15 H14 N3 S2)2]'
_chemical_formula_moiety         'C30 H28 N6 S4 Zn1'
_chemical_formula_sum            'C30 H28 N6 S4 Zn'
_chemical_formula_weight         666.24
_chemical_name_systematic
;
{<i>S</i>-Benzyl 3-[(6-methylpyridin-2-yl-\
\k<i>N</i>)methylidene]dithiocarbazato-\k^2^<i>N</i>^3^,<i>S</i>}zinc
;
_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   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 112.855(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8931(8)
_cell_length_b                   13.0630(5)
_cell_length_c                   17.1706(9)
_cell_measurement_reflns_used    6730
_cell_measurement_temperature    150
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     3078.3(3)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection
'Gemini User Manual (Oxford Diffraction, 2006)'
_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 0.970
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20496
_diffrn_reflns_theta_full        25.147
_diffrn_reflns_theta_max         28.904
_diffrn_reflns_theta_min         2.192
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.100
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7140
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.0006939
_refine_ls_shift/su_mean         0.0000374
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + (0.02P)^2^ + 2.20P], where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0761
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                5960
_reflns_number_total             7140
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            wm2612.cif
_cod_data_source_block           I
_cod_original_cell_volume        3078.2(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C30 H28 N6 S4 Zn1'
_cod_database_code               2234833
_cod_database_fobs_code          2234833