Poly[[pentaaqua[μ~4~-(5-carboxylato-<i>m</i>-phenylenedioxy)diacetato]cadmium(II)sodium(I)] tetrahydrate]
Wen, Yi-Hang; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m2321–m2322; doi:10.1107/S1600536807039220

data_2215019
_publ_section_title
;Poly[[pentaaqua[\m~4~-(5-carboxylato-<i>m</i>-phenylenedioxy)diacetato]cadmium(II)sodium(I)]
 tetrahydrate]
;
_journal_coeditor_code           BT2469
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2321
_journal_page_last               m2322
_journal_paper_doi               10.1107/S1600536807039220
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd Na (C11 H7 O8) (H2 O)5], 4H2 O'
_chemical_formula_moiety         'C11 H17 Cd Na O13, 4H2 O'
_chemical_formula_sum            'C11 H25 Cd Na O17'
_chemical_formula_weight         564.70
_chemical_name_systematic
;
Poly[[pentaaqua[\m~4~-(5-carboxylato-m-\
phenylenedioxy)diacetato]cadmium(II)sodium(I)] 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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.1230(10)
_cell_angle_beta                 78.5820(10)
_cell_angle_gamma                75.9870(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2853(2)
_cell_length_b                   11.1525(3)
_cell_length_c                   14.0096(3)
_cell_measurement_reflns_used    3652
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      2.7
_cell_volume                     1030.23(5)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'SMART (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
X-SEED (Barbour, 2001) and OLEX (Dolomanov <i>et al.</i>,  2003)
;
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker APEXII 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     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.038
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12790
_diffrn_reflns_theta_full        27.4
_diffrn_reflns_theta_max         27.4
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4627
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+0.3078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.094
_refine_ls_wR_factor_ref         0.101
_reflns_number_gt                3861
_reflns_number_total             4627
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2469.cif
_cod_data_source_block           I
_cod_database_code               2215019
_cod_database_fobs_code          2215019