<i>catena</i>-Poly[[diaquacadmium(II)]-μ-5-carboxyimidazole-4-carboxylato-κ^4^<i>N</i>^1^,<i>O</i>^5^:<i>O</i>^4^,<i>N</i>^3^]
Yan-Qiong Sun; Jie Zhang; Guo-Yu Yang; Acta Crystallographica Section C 60 (2004) m590–m591; doi:10.1107/S0108270104024692

data_2014465
_publ_section_title
<i>catena</i>-Poly[[diaquacadmium(II)]-\m-5-carboxyimidazole-4-carboxylato-\k^4^<i>N</i>^1^,<i>O</i>^5^:<i>O</i>^4^,<i>N</i>^3^]
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m590
_journal_page_last               m591
_journal_paper_doi               10.1107/S0108270104024692
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cd (C5 H2 N2 O4) (H2 O)2]'
_chemical_formula_moiety         'C5 H6 Cd N2 O6'
_chemical_formula_sum            'C5 H6 Cd N2 O6'
_chemical_formula_weight         302.52
_chemical_name_systematic
;
catena-Poly[[diaquacadmium(II)]-\m-5-carboxy-1H-imidazole-4-carboxylato-
\k^4^N^3^,O^4^:O^5^,N^1^]
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.3280(12)
_cell_length_b                   13.2177(14)
_cell_length_c                   13.1813(16)
_cell_measurement_reflns_used    165
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.50
_cell_volume                     1799.4(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'graphite '
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4833
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.434
_exptl_absorpt_correction_T_max  .784
_exptl_absorpt_correction_T_min  .711
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.750
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0428P)^2^+9.3728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                1149
_reflns_number_total             1587
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1767.cif
_cod_data_source_block           I
_cod_database_code               2014465