Bis{μ-2'-[1-(4-chloro-2-oxidophenyl)ethylidene]thiophene-2-carbohydrazidato}bis[pyridinezinc(II)]
Hapipah Ali; Mohammad, Mazliza; M. Sukeri. M.Yusof; Bohari. M.Yamin; Acta Crystallographica Section E 60 (2004) m123–m125; doi:10.1107/S160053680302909X

data_2203110
_publ_section_title
Bis{\m-2'-[1-(4-chloro-2-oxidophenyl)ethylidene]thiophene-2-carbohydrazidato}bis[pyridinezinc(II)]
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m123
_journal_page_last               m125
_journal_paper_doi               10.1107/S160053680302909X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Zn2 (C13 H9 Cl N2 O2 S)2 (C5 H5 N)2]'
_chemical_formula_moiety         'C36 H28 Cl2 N6 O4 S2 Zn2'
_chemical_formula_sum            'C36 H28 Cl2 N6 O4 S2 Zn2'
_chemical_formula_weight         874.40
_chemical_name_systematic
;
Bis{\m-2'-[1-(4-chloro-2-oxidophenyl)ethylidene]thiophene-2-
carbohydrazidato}bis[pyridinezinc(II)]
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.318(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.367(2)
_cell_length_b                   10.201(2)
_cell_length_c                   20.242(2)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      1.3
_cell_volume                     3620.6(9)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 83.66
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23971
_diffrn_reflns_theta_full        27.6
_diffrn_reflns_theta_max         27.6
_diffrn_reflns_theta_min         1.3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.637
_exptl_absorpt_correction_T_max  0.546
_exptl_absorpt_correction_T_min  0.499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.060
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0743P)^2^+2.3755P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.131
_refine_ls_wR_factor_ref         0.138
_reflns_number_gt                6706
_reflns_number_total             8380
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rn6010.cif
_cod_data_source_block           I
_cod_original_cell_volume        3620.4(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2203110
_cod_database_fobs_code          2203110