Two mononuclear octahedral complexes with benzimidazole-2-carboxylate: supramolecular networks constructed by hydrogen bonds
Fan, Jun; Cai, Song-Liang; Zheng, Sheng-Run; Zhang, Wei-Guang; Acta Crystallographica Section C 67 (2011) m346–m350; doi:10.1107/S0108270111041837

data_2018294
_publ_section_title
;
 Two mononuclear octahedral complexes with benzimidazole-2-carboxylate:
 supramolecular networks constructed by hydrogen bonds
;
_journal_coeditor_code           QS3005
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m346
_journal_page_last               m350
_journal_paper_doi               10.1107/S0108270111041837
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C8 H5 N2 O2)2 (C2 H6 O)2]'
_chemical_formula_moiety         'C20 H22 Cd N4 O6'
_chemical_formula_sum            'C20 H22 Cd N4 O6'
_chemical_formula_weight         526.82
_chemical_name_systematic
;
<i>trans</i>-bis(1<i>H</i>-benzimidazole-2-carboxylato-
\k^2^<i>N</i>^3^,<i>O</i>)bis(ethanol-\k<i>O</i>)cadmium
;
_space_group_IT_number           2
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_cell_length_a                   5.4761(11)
_cell_length_b                   10.477(2)
_cell_length_c                   19.896(4)
_cell_measurement_reflns_used    3684
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.05
_cell_volume                     1081.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 2004)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART 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
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_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
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_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5344
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_diffrn_reflns_theta_max         25.25
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_exptl_absorpt_correction_T_max  0.8013
_exptl_absorpt_correction_T_min  0.7094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3804
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_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0557
_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^)+(0.0910P)^2^+0.8152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1611
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qs3005.cif
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_cod_database_fobs_code          2018294