<i>catena</i>-Poly[[(triaquacadmium)-μ-1,4-phenylenediacetato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''] dihydrate]
Uebler, Jacob W.; LaDuca, Robert L.; Acta Crystallographica Section E 67 (2011) m1771–; doi:10.1107/S1600536811047842

data_2232639
_publ_section_title
;
 <i>catena</i>-Poly[[(triaquacadmium)-\m-1,4-phenylenediacetato-\k^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''']
 dihydrate]
;
_journal_coeditor_code           DS2153
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1771
_journal_paper_doi               10.1107/S1600536811047842
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C10 H8 O4) (H2 O)3], 2H2 O'
_chemical_formula_moiety         'C10 H14 Cd O7, 2(H2 O)'
_chemical_formula_sum            'C10 H18 Cd O9'
_chemical_formula_weight         394.64
_chemical_name_systematic
;
<i>catena</i>-Poly[[(triaquacadmium)-\m-1,4-phenylenediacetato-\k^4^<i>O</i>,
<i>O</i>':<i>O</i>'',<i>O</i>'''] dihydrate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.7520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6878(7)
_cell_length_b                   8.2295(8)
_cell_length_c                   22.735(2)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.70
_cell_volume                     1431.1(2)
_computing_cell_refinement       'SAINT  (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT  (Bruker, 2006)'
_computing_molecular_graphics
;
<i>Crystal Maker</i> (Palmer, 2007)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \w-\f
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11122
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.565
_exptl_absorpt_correction_T_max  0.6588
_exptl_absorpt_correction_T_min  0.6206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1307
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0129
_refine_ls_R_factor_gt           0.0127
_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^)+(0.0098P)^2^+1.4668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0312
_refine_ls_wR_factor_ref         0.0313
_reflns_number_gt                1296
_reflns_number_total             1307
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ds2153.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               2232639
_cod_database_fobs_code          2232639