Poly[[tetraaqua(μ~7~-pyridine-2,3,5,6-tetracarboxylato)dicadmium(II)] monohydrate]
Yan, Sitang; Shi, Lianxu; Wu, Chuande; Acta Crystallographica Section C 66 (2010) m110–m113; doi:10.1107/S0108270110008085

data_2017590
_publ_section_title
;
 Poly[[tetraaqua(\m~7~-pyridine-2,3,5,6-tetracarboxylato)dicadmium(II)]
 monohydrate]
;
_journal_coeditor_code           SQ3239
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m110
_journal_page_last               m113
_journal_paper_doi               10.1107/S0108270110008085
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd2 (C9 H N O8) (H2 O)4] , H2 O'
_chemical_formula_moiety         'C9 H9 Cd2 N O12 , H2 O'
_chemical_formula_sum            'C9 H11 Cd2 N O13'
_chemical_formula_weight         565.99
_chemical_name_systematic
;
Poly[[tetraaqua(\m~7~-pyridine-2,3,5,6-tetracarboxylato)dicadmium(II)]
monohydrate]
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                89.325(4)
_cell_angle_beta                 69.014(5)
_cell_angle_gamma                67.269(4)
_cell_formula_units_Z            2
_cell_length_a                   8.3989(5)
_cell_length_b                   8.5350(3)
_cell_length_c                   11.4883(5)
_cell_measurement_reflns_used    4815
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      3.47
_cell_volume                     701.48(7)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Xcalibur, Atlas, Gemini Ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4815
_diffrn_reflns_theta_full        25.65
_diffrn_reflns_theta_max         25.65
_diffrn_reflns_theta_min         3.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.111
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.866
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0229
_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^)+(0.0156P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0432
_refine_ls_wR_factor_ref         0.0441
_reflns_number_gt                2181
_reflns_number_total             2650
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3239.cif
_cod_data_source_block           I
_cod_original_cell_volume        701.48(6)
_cod_database_code               2017590
_cod_database_fobs_code          2017590