<i>catena</i>-Poly[[aqua(imidazole)cadmium(II)]-μ~3~-benzene-1,3-dicarboxylato]
Zeng, Zhengfang; Xu, Hongyan; Acta Crystallographica Section E 66 (2010) m794–; doi:10.1107/S1600536810022117

data_2226594
_publ_section_title
;
 <i>catena</i>-Poly[[aqua(imidazole)cadmium(II)]-\m~3~-benzene-1,3-dicarboxylato]
;
_journal_coeditor_code           LX2148
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m794
_journal_paper_doi               10.1107/S1600536810022117
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd (C8 H4 O4) (C3 H4 N2) (H2 O)]'
_chemical_formula_moiety         'C11 H10 Cd N2 O5'
_chemical_formula_sum            'C11 H10 Cd N2 O5'
_chemical_formula_weight         362.61
_chemical_name_systematic
;
<i>catena</i>-Poly[[aqua(imidazole)cadmium(II)]-\m~3~-benzene-1,3-dicarboxylato]
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.017(2)
_cell_angle_beta                 68.176(2)
_cell_angle_gamma                81.054(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2616(8)
_cell_length_b                   8.3138(8)
_cell_length_c                   10.2350(10)
_cell_measurement_reflns_used    3126
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.34
_cell_volume                     600.76(10)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_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      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3166
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    1.836
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.793
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max_lt       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^)+(0.0315P)^2^+1.1125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                2049
_reflns_number_total             2086
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lx2148.cif
_cod_data_source_block           I
_cod_database_code               2226594
_cod_database_fobs_code          2226594