Crystal structure of diaqua(1H-benzimidazole-5-carboxylato)(oxydiacetato-O,O',O")cadmium(II), Cd(H2O)2(C8H5N2O2)(C4H4O5)
Jian-Ge Wang; Long Tang; Feng Fu; Xiao-Ming Gao; Ji-Wu Wang; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 77–; doi:

data_8102239
_publ_section_title
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 Crystal structure of
 diaqua(1H-benzimidazole-5-carboxylato)(oxydiacetato-O,O',O")cadmium(II),
 Cd(H2O)2(C8H5N2O2)(C4H4O5)
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_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              77
_journal_volume                  223
_journal_year                    2008
_chemical_formula_structural     Cd(H2O)2(C8H5N2O2)(C4H4O5)
_chemical_formula_sum            'C12 H13 Cd N2 O9'
_chemical_formula_weight         441.64
_chemical_name_systematic
;
diaqua-(1H-benzimidazole-5-carboxylato)-(oxydiacetato-O,O',O")-cadmium(II)
;
_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                73.2030(10)
_cell_angle_beta                 86.8100(10)
_cell_angle_gamma                87.2840(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2799(7)
_cell_length_b                   8.6973(8)
_cell_length_c                   12.1942(11)
_cell_measurement_reflns_used    1659
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     737.60(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3773
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.534
_exptl_absorpt_correction_T_max  0.8667
_exptl_absorpt_correction_T_min  0.7087
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0015(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2588
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0284P)^2^+0.8848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                2270
_reflns_number_total             2588
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2184.cff
_cod_data_source_block           xb1332
_cod_depositor_comments
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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_enum 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102239