A new two-dimensional cadmium coordination polymer with 1<i>H</i>-imidazole-4-carboxylate and oxalate
Yin, Xia; Cai, Song-Liang; Zheng, Sheng-Run; Fan, Jun; Zhang, Wei-Guang; Acta Crystallographica Section C 68 (2012) m177–m180; doi:10.1107/S0108270112023153

data_2018548
_publ_section_title
;
 A new two-dimensional cadmium coordination polymer with
 1<i>H</i>-imidazole-4-carboxylate and oxalate
;
_journal_coeditor_code           SF3171
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m177
_journal_page_last               m180
_journal_paper_doi               10.1107/S0108270112023153
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (C4 H3 N2 O2) (C2 O4)0.5 (H2 O)]'
_chemical_formula_moiety         'C5 H5 Cd N2 O5'
_chemical_formula_sum            'C5 H5 Cd N2 O5'
_chemical_formula_weight         285.51
_chemical_name_systematic
;
poly[aqua(\m~2~-1<i>H</i>-imidazole-4-carboxylato-
\k^3^<i>N</i>^3^,<i>O</i>:<i>O'</i>)hemi(\m~2~-oxalato-
\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^)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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 127.630(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0259(12)
_cell_length_b                   6.9271(8)
_cell_length_c                   13.9278(12)
_cell_measurement_reflns_used    1557
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.57
_cell_volume                     766.07(15)
_computing_cell_refinement       'APEX2 (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5542
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    2.842
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.962
_refine_diff_density_min         -1.062
_refine_ls_extinction_coef       0.0102(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0409P)^2^+1.2027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                1298
_reflns_number_total             1393
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3171.cif
_cod_data_source_block           I
_cod_original_cell_volume        766.07(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018548
_cod_database_fobs_code          2018548