<i>catena</i>-Poly[hexaaquazinc(II) [bis[dichlorozincate(II)]-μ-pyridine-4-carboxylato-κ^2^<i>N</i>,<i>O</i>] dihydrate]
Li, Bao; Ye, Ling; Guang-Feng Hou; Guang-Di Yang; Li-Xin Wu; Acta Crystallographica Section E 62 (2006) m2932–m2933; doi:10.1107/S1600536806041705

data_2210966
_publ_section_title
;
 <i>catena</i>-Poly[hexaaquazinc(II)
 [bis[dichlorozincate(II)]-\m-pyridine-4-carboxylato-\k^2^<i>N</i>,<i>O</i>]
 dihydrate]
;
_journal_coeditor_code           DN2072
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2932
_journal_page_last               m2933
_journal_paper_doi               10.1107/S1600536806041705
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn Cl2 (C6 H4 N O2)]2 [Zn (H2 O)6] , 2H2O'
_chemical_formula_moiety         '2C6 H4 Cl2 N O2 Zn - , H12 O6 Zn 2+ , 2H2 O'
_chemical_formula_sum            'C12 H24 Cl4 N2 O12 Zn3'
_chemical_formula_weight         726.24
_chemical_name_systematic
;
catena-Poly[bis[[dichlorozinc(II)]-\m-pyridine-4-carboxylato-\k^2^N,O]
hexaaquazinc(II) dihydrate]
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.332(7)
_cell_length_b                   50.73(2)
_cell_length_c                   9.001(3)
_cell_measurement_reflns_used    10770
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.04
_cell_measurement_theta_min      6.26
_cell_volume                     5174(4)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       -65
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12107
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.227
_exptl_absorpt_correction_T_max  0.5912
_exptl_absorpt_correction_T_min  0.3681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.634
_refine_ls_abs_structure_details 'Flack (1983), with 1163 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.004(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2748
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0001P)^2^+10.5079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                2402
_reflns_number_total             2748
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2072.cif
_cod_data_source_block           I
_cod_database_code               2210966
_cod_database_fobs_code          2210966