Bis(benzoato-<i>O</i>)bis(thiourea-<i>S</i>)zinc(II)
Černák, J.; Adzimová, I.; Gérard, F.; Hardy, A.-M.; Acta Crystallographica Section C 51 (1995) 392–395; doi:10.1107/S0108270194004075

data_2003268
_publ_section_title
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 Bis(benzoato-<i>O</i>)bis(thiourea-<i>S</i>)zinc(II)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              392
_journal_page_last               395
_journal_paper_doi               10.1107/S0108270194004075
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        synthesis
_chemical_formula_structural     '[Zn(C7H5O2)2(CH4N2S)2]2'
_chemical_formula_sum            'C16 H18 N4 O4 S2 Zn'
_chemical_formula_weight         459.83
_chemical_name_systematic
;
bis(thiourea)bis(benzoato)zinc(II)
;
_space_group_IT_number           37
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2 -2c'
_symmetry_space_group_name_H-M   'C c c 2'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.667(4)
_cell_length_b                   10.573(3)
_cell_length_c                   15.736(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.72
_cell_measurement_theta_min      10.93
_cell_volume                     4104.0(17)
_computing_cell_refinement       'CAD-4L software'
_computing_data_collection       'CAD-4L software'
_computing_data_reduction        'LOPOTRI (Gravereau, 1982)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4L 4-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6087
_diffrn_reflns_theta_max         29.90
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.457
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      1.44(2)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'pseudohexagonal prism'
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.482
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.955
_refine_ls_goodness_of_fit_obs   1.075
_refine_ls_hydrogen_treatment
' xyz and common U for H(N), common U only for H(C)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3090
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.955
_refine_ls_restrained_S_obs      1.075
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_obs          0.0286
_refine_ls_shift/esd_max         -0.041
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^) + (0.037P)^2^] where
P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0728
_refine_ls_wR_factor_obs         0.0664
_reflns_number_observed          2118
_reflns_number_total             3090
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1071.cif
_cod_data_source_block           znall
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2003268