<i>catena</i>-Poly[[[μ-4,4'-bipyridine-bis[aquazinc(II)]]-di-μ-benzene-1,3-dicarboxylato] dihydrate]
Ling-Yun Zhang; Xian-Zhong Sun; Acta Crystallographica Section E 62 (2006) m2363–m2365; doi:10.1107/S1600536806033915

data_2210213
_publ_section_title
;<i>catena</i>-Poly[[[\m-4,4'-bipyridine-bis[aquazinc(II)]]-di-\m-benzene-1,3-dicarboxylato]
 dihydrate]
;
_journal_coeditor_code           EZ2023
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2363
_journal_page_last               m2365
_journal_paper_doi               10.1107/S1600536806033915
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Zn2 (C8 H4 O4)2 (C10 H8 N2) (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C13 H10 N O5 Zn, H2 O'
_chemical_formula_sum            'C13 H12 N O6 Zn'
_chemical_formula_weight         343.61
_chemical_name_systematic
;
catena-Poly[[[\m-4,4'-bipyridine-bis[aquazinc(II)]]-di-\m-
benzene-1,3-dicarboxylato] dihydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 109.07(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.730(10)
_cell_length_b                   9.863(6)
_cell_length_c                   12.230(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     1337.3(18)
_computing_cell_refinement       'R3m Software'
_computing_data_collection       'R3m Software (Siemens, 1990)'
_computing_data_reduction        'R3m Software'
_computing_molecular_graphics    'SHELXTL and OLEX (Dolomanov et al., 2003)'
_computing_publication_material  'SHELXTL and OLEX'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens R3m'
_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  0.118
_diffrn_reflns_av_sigmaI/netI    0.073
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2757
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.865
_exptl_absorpt_correction_T_max  0.494
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.137
_refine_ls_R_factor_gt           0.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1095P)^2^+1.2922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.180
_refine_ls_wR_factor_ref         0.216
_reflns_number_gt                1533
_reflns_number_total             2628
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2023.cif
_cod_data_source_block           I
_cod_original_cell_volume        1336(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210213