<i>catena</i>-Poly[[[tetraaquazinc(II)]-μ-4,4'-bipyridine] bis(4-hydroxybenzenesulfonate) trihydrate]
Yu-Ling Wang; Acta Crystallographica Section C 62 (2006) m522–m524; doi:10.1107/S0108270106038844

data_2015628
_publ_section_title
;
 <i>catena</i>-Poly[[[tetraaquazinc(II)]-\m-4,4'-bipyridine]
 bis(4-hydroxybenzenesulfonate) trihydrate]
;
_journal_coeditor_code           AV3042
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m522
_journal_page_last               m524
_journal_paper_doi               10.1107/S0108270106038844
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Zn (C10 H8 N2) (H2 O)4] (C6 H5 O4 S)2, 3H2 O)'
_chemical_formula_moiety
'C10 H16 N2 O4 Zn 2+, 2(C6 H5 O4 S -), 3(H2 O)'
_chemical_formula_sum            'C22 H32 N2 O15 S2 Zn'
_chemical_formula_weight         693.99
_chemical_name_systematic
;
catena-Poly[[[tetraaquazinc(II)]-\m-4,4'-bipyridine]
bis(4-hydroxybenzenesulfonate) trihydrate]
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.6230(10)
_cell_length_b                   7.2451(6)
_cell_length_c                   11.3957(8)
_cell_measurement_reflns_used    4741
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.1280
_cell_volume                     1455.01(18)
_computing_cell_refinement       CrystalClear
_computing_data_collection
;
CrystalClear (Rigaku Corporation & Molecular Structure Corporation,
2000)
;
_computing_data_reduction        CrystalClear
_computing_molecular_graphics
'SHELXTL (Sheldrick, 1997b) and DIAMOND (Brandenburg, 2005)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury70 (2x2 bin mode)'
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11370
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.392
_refine_ls_abs_structure_details 'Flack (1983), with 1401 Friedel pairs'
_refine_ls_abs_structure_Flack   0.030(12)
_refine_ls_extinction_coef       0.0250(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3337
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0351
_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^)+(0.0394P)^2^+0.17P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                3066
_reflns_number_total             3337
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3042.cif
_cod_data_source_block           I
_cod_original_cell_volume        1455.00(19)
_cod_database_code               2015628
_cod_database_fobs_code          2015628