Coordination chemistry of a bis(benzimidazole) disulfide: eleven membered chelate ring in cobalt(II), zinc(II) and cadmium(II) halide compounds; oxidative disulfide cleavage when coordinated to nickel(II).
Esparza-Ruiz, Adriana; González-Gómez, Guadalupe; Mijangos, Edgar; Peña-Hueso, Adrián; López-Sandoval, Horacio; Flores-Parra, Angelina; Contreras, Rosalinda; Barba-Behrens, Norah; Dalton transactions (Cambridge, England : 2003) 39 (2010) 6302–6309; doi:10.1039/c0dt00084a

data_7025966
_publ_section_title
;
 Coordination chemistry of a bis(benzimidazole) disulfide: eleven membered
 chelate ring in cobalt(II), zinc(II) and cadmium(II) halide compounds;
 oxidative disulfide cleavage when coordinated to nickel(II).
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6302
_journal_page_last               6309
_journal_paper_doi               10.1039/c0dt00084a
_journal_volume                  39
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C13 H10 N2 O3 S, C2 H6 O S'
_chemical_formula_sum            'C15 H16 N2 O4 S2'
_chemical_formula_weight         352.44
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2006-07-24T15:22:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                92.409(2)
_cell_angle_beta                 109.175(2)
_cell_angle_gamma                98.036(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2067(4)
_cell_length_b                   10.0694(6)
_cell_length_c                   10.4613(6)
_cell_measurement_reflns_used    3086
_cell_measurement_temperature    293
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.71073
_cell_volume                     804.92(8)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.631304E-1
_diffrn_orient_matrix_UB_12      -0.584814E-1
_diffrn_orient_matrix_UB_13      0.680303E-1
_diffrn_orient_matrix_UB_21      -0.354094E-1
_diffrn_orient_matrix_UB_22      -0.768849E-1
_diffrn_orient_matrix_UB_23      -0.723481E-1
_diffrn_orient_matrix_UB_31      0.10889
_diffrn_orient_matrix_UB_32      0.285942E-1
_diffrn_orient_matrix_UB_33      -0.217156E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5818
_diffrn_reflns_theta_full        25.075
_diffrn_reflns_theta_max         27.555
_diffrn_reflns_theta_min         3.888
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  0.9654
_exptl_absorpt_correction_T_min  0.8241
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.26
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0915
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         2143
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.000382
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method= Quasi-Unit weights
W = 1.0 or 1./2F
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1014
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0467
_reflns_number_gt                2143
_reflns_number_total             3491
_reflns_threshold_expression     I>3.0\s(I)
_cod_data_source_file            c0dt00084a.txt
_cod_data_source_block           7
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7025966