Poly[μ-aqua-aqua(μ~4~-2-oxidobenzene-1,3-dicarboxylato)(μ~2~-2-oxidobenzene-1,3-dicarboxylato)cadmium(II)dicopper(II)]
E Yang; Fa-Fu Yang; Shun-Yu Chen; Acta Crystallographica Section E 62 (2006) m1586–m1588; doi:10.1107/S1600536806022690

data_2209550
_publ_section_title
Poly[\m-aqua-aqua(\m~4~-2-oxidobenzene-1,3-dicarboxylato)(\m~2~-2-oxidobenzene-1,3-dicarboxylato)cadmium(II)dicopper(II)]
_journal_coeditor_code           HK2059
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1586
_journal_page_last               m1588
_journal_paper_doi               10.1107/S1600536806022690
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd Cu2 (C8 H3 O5)2 (H2 O)2]'
_chemical_formula_moiety         'C16 H10 Cd Cu2 O12'
_chemical_formula_sum            'C16 H10 Cd Cu2 O12'
_chemical_formula_weight         633.72
_chemical_name_systematic
;
Poly[\m-aqua-aqua(\m~4~-2-oxidobenzene-1,3-dicarboxylato)(\m~2~-2-
oxidobenzene-1,3-dicarboxylato)cadmium(II)dicopper(II)]
;
_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                102.026(2)
_cell_angle_beta                 109.877(3)
_cell_angle_gamma                103.9580(10)
_cell_formula_units_Z            2
_cell_length_a                   8.272(3)
_cell_length_b                   10.362(3)
_cell_length_c                   11.373(4)
_cell_measurement_reflns_used    2209
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.23
_cell_volume                     843.5(5)
_computing_cell_refinement       'SMART and SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6580
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.822
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.912
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         3811
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_gt           0.0268
_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^)+(0.039P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                3324
_reflns_number_total             3811
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2059.cif
_cod_data_source_block           I
_cod_database_code               2209550
_cod_database_fobs_code          2209550