<i>catena</i>-Poly[[[aquacadmium(II)]bis(μ-4-hydroxypyridine-2,6-dicarboxylato)[aquacadmium(II)]di-μ-aqua] tetrahydrate]
Aghabozorg, Hossein; Ilaie, Neda; Heidari, Mohammad; Manteghi, Faranak; Pasdar, Hoda; Acta Crystallographica Section E 64 (2008) m1351–m1352; doi:10.1107/S1600536808030869

data_2219673
_publ_section_title
;<i>catena</i>-Poly[[[aquacadmium(II)]bis(\m-4-hydroxypyridine-2,6-dicarboxylato)[aquacadmium(II)]di-\m-aqua]
 tetrahydrate]
;
_journal_coeditor_code           OM2258
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1351
_journal_page_last               m1352
_journal_paper_doi               10.1107/S1600536808030869
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd2 (C7 H3 N O5)2 (H2 O)4] , 4H2 O'
_chemical_formula_moiety         'C14 H14 Cd2 N2 O14 , 4H2 O'
_chemical_formula_sum            'C14 H22 Cd2 N2 O18'
_chemical_formula_weight         731.14
_chemical_name_systematic
;
catena-Poly[[[aquacadmium(II)]bis(\m-4-hydroxypyridine-2,6-
dicarboxylato)[aquacadmium(II)]di-\m-aqua] tetrahydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                87.910(3)
_cell_angle_beta                 74.239(2)
_cell_angle_gamma                80.478(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4499(6)
_cell_length_b                   10.8633(7)
_cell_length_c                   11.2086(9)
_cell_measurement_reflns_used    1712
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.62
_cell_measurement_theta_min      2.27
_cell_volume                     1092.08(13)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0892
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14393
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    2.044
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.030
_refine_diff_density_min         -1.012
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         6313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0200P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                4460
_reflns_number_total             6313
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2258.cif
_cod_data_source_block           I
_cod_database_code               2219673
_cod_database_fobs_code          2219673