Bis[μ-4-(2-oxidobenzylidene)thiosemicarbazidato-κ^4^<i>S</i>,<i>N</i>^1^,<i>O</i>:<i>O</i>]bis[(pyridine-κ<i>N</i>)zinc]
Takjoo, Reza; Dutkiewicz, Grzegorz; Ahmadi, Mehdi; Kubicki, Maciej; Acta Crystallographica Section E 68 (2012) m106–m107; doi:10.1107/S160053681105522X

data_2233612
_publ_section_title
;
 Bis[\m-4-(2-oxidobenzylidene)thiosemicarbazidato-\k^4^<i>S</i>,<i>N</i>^1^,<i>O</i>:<i>O</i>]bis[(pyridine-\k<i>N</i>)zinc]
;
_journal_coeditor_code           RK2324
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m106
_journal_page_last               m107
_journal_paper_doi               10.1107/S160053681105522X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn2 (C8 H7 N3 O S)2 (C5 H5 N)2]'
_chemical_formula_moiety         'C26 H24 N8 O2 S2 Zn2'
_chemical_formula_sum            'C26 H24 N8 O2 S2 Zn2'
_chemical_formula_weight         675.45
_chemical_name_systematic
;
Bis[\m-4-(2-oxidobenzylidene)thiosemicarbazidato-
\k^4^<i>S</i>,<i>N</i>^1^,<i>O</i>:<i>O</i>]bis[(pyridine-\k<i>N</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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.706(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2641(3)
_cell_length_b                   17.3160(6)
_cell_length_c                   16.6473(5)
_cell_measurement_reflns_used    3324
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     2861.85(16)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2011)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2011)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2011)
;
_computing_molecular_graphics
;
<i>SHELXTL</i> (Sheldrick, 2008) and <i>Mercury</i> (Macrae <i>et
al.</i>, 2008)
;
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR92</i> (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.5357
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type
'Agilent SuperNova Single source at offset Atlas'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova X--ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10543
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         75.50
_diffrn_reflns_theta_min         3.75
_exptl_absorpt_coefficient_mu    3.755
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.410
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+0.4387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                4967
_reflns_number_total             5646
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2324.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233612
_cod_database_fobs_code          2233612