Tetraaquabis[5-(4-pyridyl)-1,3,4-oxadiazole-2-thiolato-κ<i>N</i>^4^]zinc(II) dihydrate
Xu, Hong Xia; Ma, Jian Ping; Huang, Ru Qi; Dong, Yu Bin; Acta Crystallographica Section E 61 (2005) m2462–m2463; doi:10.1107/S1600536805034987

data_2207536
_publ_section_title
;Tetraaquabis[5-(4-pyridyl)-1,3,4-oxadiazole-2-thiolato-\k<i>N</i>^4^]zinc(II)
 dihydrate
;
_journal_coeditor_code           FL6202
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2462
_journal_page_last               m2463
_journal_paper_doi               10.1107/S1600536805034987
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn (C7 H4 N3 O S)2 (H2 O)4] , 2H2 O'
_chemical_formula_moiety         'C14 H16 N6 O6 S2 Zn , 2H2 O1'
_chemical_formula_sum            'C14 H20 N6 O8 S2 Zn'
_chemical_formula_weight         529.85
_chemical_name_systematic
;
Tetraaquabis[5-(4-pyridyl)-1,3,4-oxadiazole-2-thiolato-\kN^4^]zinc(II)
dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.414(8)
_cell_angle_beta                 90.672(7)
_cell_angle_gamma                105.677(7)
_cell_formula_units_Z            1
_cell_length_a                   7.028(4)
_cell_length_b                   7.981(5)
_cell_length_c                   9.690(6)
_cell_measurement_reflns_used    2297
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.827
_cell_measurement_theta_min      2.651
_cell_volume                     523.2(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0141
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2684
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    1.429
_exptl_absorpt_correction_T_max  0.7830
_exptl_absorpt_correction_T_min  0.5657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1823
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0342P)^2^+0.1713P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                1764
_reflns_number_total             1823
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6202.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P1 '
_cod_database_code               2207536