A polymeric zinc thiosulfate complex containing anionic and cationic chains based on tetrahedral and octahedral zinc sites
M. Enriqueta Díaz de Vivar; Sergio Baggio; María Teresa Garland; Ricardo Baggio; Acta Crystallographica Section C 63 (2007) m123–m125; doi:10.1107/S0108270107006166

data_2015850
_publ_section_title
;
 A polymeric zinc thiosulfate complex containing anionic and cationic
 chains based on tetrahedral and octahedral zinc sites
;
_journal_coeditor_code           GD3072
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m123
_journal_page_last               m125
_journal_paper_doi               10.1107/S0108270107006166
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Zn (C10 H8 N2) (H2 O)4] [Zn2 (S2 O3 )3 (C10 H8 N2)2], 2H2 O'
_chemical_formula_moiety
'C10 H16 N2 O4 Zn 2+, C20 H16 N4 O9 S6 Zn2 2-, 2(H2 O)'
_chemical_formula_sum            'C30 H36 N6 O15 S6 Zn3'
_chemical_formula_weight         1109.12
_chemical_name_systematic
;
catena-Poly[[[tetraaquazinc(II)]-\m-4,4'-bipyridine-\k^2^N:N']
[[\m-thiosulfato-bis[(thiosulfato-\kS)zinc(II)]]-\di-\m-4,4'-bipyridine-
\k^4^N:N'] dihydrate],
{[Zn(C~10~H~8~N~2~)(H~2~O)~4~][Zn~2~(S~2~O~3~)~3~(C~10~H~8~N~2~)~2~].2H~2~O
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 115.340(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6521(8)
_cell_length_b                   15.5103(7)
_cell_length_c                   17.8922(8)
_cell_measurement_reflns_used    8976
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.78
_cell_measurement_theta_min      2.23
_cell_volume                     4176.5(3)
_computing_cell_refinement       'SAINT-NT (Bruker, 2001 )'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        SAINT-NT
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 2001)'
_computing_publication_material  'SHELXTL-NT and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.935
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29188
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.083
_exptl_absorpt_correction_T_max  0.8511
_exptl_absorpt_correction_T_min  0.6572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.411
_refine_ls_abs_structure_details 'Flack (1983), 5223 Friedel pairs'
_refine_ls_abs_structure_Flack   0.006(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         11611
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0205
_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^)+(0.0321P)^2^+3.2788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0512
_reflns_number_gt                11255
_reflns_number_total             11611
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3072.cif
_cod_data_source_block           I
_cod_original_cell_volume        4176.4(3)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2015850
_cod_database_fobs_code          2015850