Bis{<i>S</i>-benzyl 3-[(phenyl)(pyridin-2-yl)methylidene]dithiocarbazato}zinc acetonitrile monosolvate
Ravoof, Thahira B. S. A.; Omar, Siti Aminah; Mohamed Tahir, Mohamed Ibrahim; Crouse, Karen A.; Acta Crystallographica Section E 68 (2012) m390–m391; doi:10.1107/S1600536812009592

data_2234447
_publ_section_title
;
 Bis{<i>S</i>-benzyl
 3-[(phenyl)(pyridin-2-yl)methylidene]dithiocarbazato}zinc acetonitrile
 monosolvate
;
_journal_coeditor_code           WM2598
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m390
_journal_page_last               m391
_journal_paper_doi               10.1107/S1600536812009592
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C20 H16 N3 S2)2], C2 H3 N'
_chemical_formula_moiety         'C40 H32 N6 S4 Zn, C2 H3 N'
_chemical_formula_sum            'C42 H35 N7 S4 Zn'
_chemical_formula_weight         831.43
_chemical_name_systematic
;
Bis{<i>S</i>-benzyl 3-[(phenyl)(pyridin-2-yl)methylidene]dithiocarbazato}zinc
acetonitrile monosolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 100.429(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5918(3)
_cell_length_b                   14.0025(3)
_cell_length_c                   22.2129(5)
_cell_measurement_reflns_used    6190
_cell_measurement_temperature    150
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     3851.80(15)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis CCD (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 0.955
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini CCD'
_diffrn_measurement_method       '\f 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       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17196
_diffrn_reflns_theta_full        25.087
_diffrn_reflns_theta_max         28.835
_diffrn_reflns_theta_min         2.195
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrysAlisPRO</i>; Agilent, 2011)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.0009662
_refine_ls_shift/su_mean         0.0000395
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.03P)^2^ + 2.81P], where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0813
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                7022
_reflns_number_total             8678
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            wm2598.cif
_cod_data_source_block           I
_cod_original_cell_volume        3851.79(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C42 H35 N7 S4 Zn1'
_cod_database_code               2234447
_cod_database_fobs_code          2234447