Poly[bis(1<i>H</i>-imidazole)(μ~3~-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato)cadmium(II)]
Wang, Na; Wang, Yan-Jun; Lin, Qiu-Yue; Acta Crystallographica Section E 65 (2009) m782–; doi:10.1107/S1600536809021801

data_2222205
_publ_section_title
Poly[bis(1<i>H</i>-imidazole)(\m~3~-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato)cadmium(II)]
_journal_coeditor_code           AT2804
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m782
_journal_paper_doi               10.1107/S1600536809021801
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (C8 H8 O5) (C3 H4 N2)2]'
_chemical_formula_moiety         'C14 H16 Cd N4 O5'
_chemical_formula_sum            'C14 H16 Cd N4 O5'
_chemical_formula_weight         432.71
_chemical_name_systematic
;
Poly[bis(1<i>H</i>-imidazole)(\m~3~-7-oxabicyclo[2.2.1]heptane-2,3-
dicarboxylato)cadmium(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 112.761(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5374(16)
_cell_length_b                   9.6596(13)
_cell_length_c                   14.1635(17)
_cell_measurement_reflns_used    3164
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.76
_cell_volume                     1581.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10791
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.414
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.920
_refine_diff_density_min         -1.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2777
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0746
_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^)+(0.1141P)^2^+20.9278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2094
_refine_ls_wR_factor_ref         0.2160
_reflns_number_gt                2310
_reflns_number_total             2777
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2804.cif
_cod_data_source_block           I
_cod_original_cell_volume        1581.7(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222205
_cod_database_fobs_code          2222205