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_7025965
_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_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C26 H18 N4 Ni O2 S2, 2(C2 H6 O)'
_chemical_formula_sum            'C30 H30 N4 Ni O4 S2'
_chemical_formula_weight         633.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_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             2009-12-07T18:06:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1005(4)
_cell_length_b                   13.0781(5)
_cell_length_c                   21.7855(10)
_cell_measurement_reflns_used    33980
_cell_measurement_temperature    173
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_measurement_wavelength     0.71073
_cell_volume                     2877.8(2)
_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      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.956
_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 Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.538462E-1
_diffrn_orient_matrix_UB_12      -0.409047E-1
_diffrn_orient_matrix_UB_13      -0.296779E-1
_diffrn_orient_matrix_UB_21      0.719088E-1
_diffrn_orient_matrix_UB_22      -0.65623E-2
_diffrn_orient_matrix_UB_23      0.313045E-1
_diffrn_orient_matrix_UB_31      -0.416137E-1
_diffrn_orient_matrix_UB_32      -0.642685E-1
_diffrn_orient_matrix_UB_33      0.156925E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.078
_diffrn_reflns_av_unetI/netI     0.1075
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14452
_diffrn_reflns_theta_full        25.206
_diffrn_reflns_theta_max         27.398
_diffrn_reflns_theta_min         1.816
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.6
_refine_diff_density_min         -0.37
_refine_diff_density_rms         0.177
_refine_ls_abs_structure_details 'Flack (1983), 2478 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.05(2)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         3272
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.00024
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.01P)^2^ + 0.00P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1873
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0512
_reflns_number_gt                3272
_reflns_number_total             5987
_reflns_threshold_expression     I>3.0\s(I)
_cod_data_source_file            c0dt00084a.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_original_formula_sum        'C30 H30 N4 Ni1 O4 S2'
_cod_database_code               7025965