Poly[[tetraaqua(μ~6~-2,2'-diiodobiphenyl-4,4',5,5'-tetracarboxylato)dizinc(II)] dihydrate]
Wang, Yan; Li, Yue-Qin; Shen, Ying-Zhong; Acta Crystallographica Section E 64 (2008) m1203–m1204; doi:10.1107/S1600536808026494

data_2219374
_publ_section_title
;Poly[[tetraaqua(\m~6~-2,2'-diiodobiphenyl-4,4',5,5'-tetracarboxylato)dizinc(II)]
 dihydrate]
;
_journal_coeditor_code           IS2308
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1203
_journal_page_last               m1204
_journal_paper_doi               10.1107/S1600536808026494
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn2 (C16 H4 I2 O8) (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C16 H12 I2 O12 Zn2, 2H2 O'
_chemical_formula_sum            'C16 H16 I2 O14 Zn2'
_chemical_formula_weight         816.83
_chemical_name_systematic
;Poly[[tetraaqua(\m~6~-2,2'-diiodobiphenyl-4,4',5,5'-tetracarboxylato)dizinc(II)]
dihydrate]
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 100.187(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9466(16)
_cell_length_b                   9.8135(14)
_cell_length_c                   11.3913(17)
_cell_measurement_reflns_used    762
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18.29
_cell_measurement_theta_min      2.81
_cell_volume                     1204.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX 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     0.71069
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3279
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    4.621
_exptl_absorpt_correction_T_max  0.39
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.068
_refine_diff_density_min         -1.010
_refine_ls_abs_structure_details 'Flack (1983), 870 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2126
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0207P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                1767
_reflns_number_total             2126
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2308.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2219374
_cod_database_fobs_code          2219374