Poly[[tetraaquabis(μ~3~-5-carboxybenzene-1,2,4-tricarboxylato)tricadmium] tetrahydrate]
Jia, Yong-Yan; Xie, Xin-Nian; Yang, Huai-Xia; Acta Crystallographica Section E 68 (2012) m801–m802; doi:10.1107/S1600536812022726

data_2235152
_publ_section_title
;
 Poly[[tetraaquabis(\m~3~-5-carboxybenzene-1,2,4-tricarboxylato)tricadmium]
 tetrahydrate]
;
_journal_coeditor_code           LH5477
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m801
_journal_page_last               m802
_journal_paper_doi               10.1107/S1600536812022726
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd3 (C10 H3 O8)2 (H2 O)4], 4H2 O'
_chemical_formula_moiety         'C20 H14 Cd3 O20, 4(H2 O)'
_chemical_formula_sum            'C20 H22 Cd3 O24'
_chemical_formula_weight         983.58
_chemical_name_systematic
;
Poly[[tetraaquabis(\m~3~-5-carboxybenzene-1,2,4-tricarboxylato)tricadmium]
tetrahydrate]
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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           SHELXL-97
_cell_angle_alpha                85.79(3)
_cell_angle_beta                 84.67(3)
_cell_angle_gamma                87.17(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3244(17)
_cell_length_b                   12.992(3)
_cell_length_c                   13.540(3)
_cell_measurement_reflns_used    4891
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8684
_cell_measurement_theta_min      1.5731
_cell_volume                     1452.8(6)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       '\w scans'
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18101
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    2.280
_exptl_absorpt_correction_T_max  0.7117
_exptl_absorpt_correction_T_min  0.6584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.836
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+2.6215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                6308
_reflns_number_total             6873
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5477.cif
_cod_data_source_block           I
_cod_original_cell_volume        1452.6(5)
_cod_database_code               2235152
_cod_database_fobs_code          2235152