Poly[[diaqua(μ~6~-1,3,5-benzenetricarboxylato)tricadmium(II)] dihydrate]
You-Fu Zhou; Ben-Lai Wu; Lei Han; Mao-Chun Hong; Acta Crystallographica Section E 61 (2005) m160–m163; doi:10.1107/S1600536804033136

data_2204958
_publ_section_title
;
 Poly[[diaqua(\m~6~-1,3,5-benzenetricarboxylato)tricadmium(II)]
 dihydrate]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m160
_journal_page_last               m163
_journal_paper_doi               10.1107/S1600536804033136
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cd3 (C9 H3 O6)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C18 H10 Cd3 O14, 2H2 O'
_chemical_formula_sum            'C18 H14 Cd3 O16'
_chemical_formula_weight         823.50
_chemical_name_systematic
;
Poly[[diaqua(\m~6~-1,3,5-benzenetricarboxylato)tricadmium(II)] dihydrate]
;
_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
_cell_angle_alpha                62.979(2)
_cell_angle_beta                 79.162(2)
_cell_angle_gamma                78.3850(10)
_cell_formula_units_Z            1
_cell_length_a                   6.5573(10)
_cell_length_b                   9.5294(14)
_cell_length_c                   9.8799(15)
_cell_measurement_reflns_used    1498
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.33
_cell_volume                     535.40(14)
_computing_cell_refinement       'SMART and SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'XPREP (Siemens, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2767
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.040
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             394
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .06
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.854
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1898
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_gt           0.0482
_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^)+(0.04P)^2^+7.0083P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                1510
_reflns_number_total             1898
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz6029.cif
_cod_data_source_block           I
_cod_database_code               2204958
_cod_database_fobs_code          2204958