Poly[μ-aqua-diaqua(μ~3~-1<i>H</i>-benzimidazole-5-carboxylato-κ^3^<i>N</i>^3^:<i>O</i>,<i>O</i>')(μ~2~-1<i>H</i>-benzimidazole-5-carboxylato-κ^3^<i>N</i>^3^:<i>O</i>:<i>O</i>')-μ~5~-sulfato-μ~4~-sulfato-tricadmium]
Chen, Lai-Chen; Huo, Shu-Min; Chen, Hao-Zhao; Yang, Ya-Qing; Zeng, Rong-Hua; Acta Crystallographica Section E 67 (2011) m1312–m1313; doi:10.1107/S1600536811034477

data_2231551
_publ_section_title
;
 Poly[\m-aqua-diaqua(\m~3~-1<i>H</i>-benzimidazole-5-carboxylato-\k^3^<i>N</i>^3^:<i>O</i>,<i>O</i>')(\m~2~-1<i>H</i>-benzimidazole-5-carboxylato-\k^3^<i>N</i>^3^:<i>O</i>:<i>O</i>')-\m~5~-sulfato-\m~4~-sulfato-tricadmium]
;
_journal_coeditor_code           HY2460
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1312
_journal_page_last               m1313
_journal_paper_doi               10.1107/S1600536811034477
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd3 (C8 H5 N2 O2)2 (S O4)2 (H2 O)3]'
_chemical_formula_moiety         'C16 H16 Cd3 N4 O15 S2'
_chemical_formula_sum            'C16 H16 Cd3 N4 O15 S2'
_chemical_formula_weight         905.65
_chemical_name_systematic
;
Poly[\m-aqua-diaqua(\m~3~-1<i>H</i>-benzimidazole-5-carboxylato-
\k^3^<i>N</i>^3^:<i>O</i>,<i>O</i>')(\m~2~-1<i>H</i>-benzimidazole-5-
carboxylato-\k^3^<i>N</i>^3^:<i>O</i>:<i>O</i>')-\m~5~-sulfato-\m~4~-sulfato-
tricadmium]
;
_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                104.3130(10)
_cell_angle_beta                 96.6620(10)
_cell_angle_gamma                97.6460(10)
_cell_formula_units_Z            2
_cell_length_a                   6.5932(8)
_cell_length_b                   13.0463(16)
_cell_length_c                   13.5933(16)
_cell_measurement_reflns_used    3917
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2.48
_cell_volume                     1109.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and PLATON (Spek, 2009)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII 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     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5772
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    3.131
_exptl_absorpt_correction_T_max  0.5083
_exptl_absorpt_correction_T_min  0.4535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.713
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3935
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0252
_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^)+(0.0305P)^2^+1.2679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                3593
_reflns_number_total             3935
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hy2460.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2231551
_cod_database_fobs_code          2231551