Hydrogen Bonding and Isomerism Arising from the Coordination Modes of Bridging Benzimidazole-2-thiolate Ligands in Tetranuclear Rhodium Complexes
Cristina Tejel; B. Eva Villarroya; Miguel A. Ciriano; Andrew J. Edwards; Fernando J. Lahoz; Luis A. Oro; Maurizio Lanfranchi; Antonio Tiripicchio; Marisa Tiripicchio-Camellini; Inorganic Chemistry 37 (1998) 3954–3963; doi:10.1021/ic971376p

data_4322920
_publ_contact_author
;
   Dr. Fernando J. Lahoz
   Departamento de Quimica Inorganica - I. C. M. A.
   Facultad de Ciencias
   Universidad de Zaragoza - C.S.I.C.
   50009 Zaragoza, Spain
;
_publ_contact_author_email       LAHOZ@POSTA.UNIZAR.ES
_publ_section_title
;
 Hydrogen Bonding and Isomerism Arising from the Coordination Modes of
 Bridging Benzimidazole-2-thiolate Ligands in Tetranuclear Rhodium
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3954
_journal_page_last               3963
_journal_paper_doi               10.1021/ic971376p
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         'C46 H58 Cl2 N4 Rh4 S2'
_chemical_formula_structural     (\m3-HN2SC7H4)2[{Rh(C8H12)}{RhCl(C8H12)}]2
_chemical_formula_sum            'C46 H58 Cl2 N4 Rh4 S2'
_chemical_formula_weight         1213.64
_chemical_name_systematic
;
bis((mu|3$-benziimidazole-2-thiolato-S,S,N)-((eta$4!-1,5-cyclo-octadiene)-
rhodium(i))-(chloride-(eta$4!-1,5-cyclo-octadiene)-rhodium(i)))
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           PARSTCIF
_audit_update_record             '23-03-98 Updated by F.J. Lahoz'
_cell_angle_alpha                90.00(0)
_cell_angle_beta                 105.31(2)
_cell_angle_gamma                90.00(0)
_cell_formula_units_Z            4.00
_cell_length_a                   26.021(7)
_cell_length_b                   13.741(4)
_cell_length_c                   13.123(4)
_cell_measurement_radiation      MoK\a
_cell_measurement_reflns_used    30
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      17.80
_cell_measurement_theta_min      13.20
_cell_measurement_wavelength     0.71073
_cell_volume                     4526(2)
_computing_cell_refinement       'local programs'
_computing_data_collection       'local programs'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    'SHELXTL v5 (Siemens, 1994)'
_computing_publication_material
;
 PARST (Nardelli, 1983); PARSTCIF (Nardelli, 1991)
;
_computing_structure_refinement  'SHELX-76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens AED four-circle diffractometer'
_diffrn_measurement_method       '\q/2\q 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  0.0169
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5366
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.6814
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.7812
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2432.0
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.011
_refine_ls_hydrogen_treatment    'refall + refU'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         2764
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0264
_refine_ls_shift/esd_max         0.85
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(Fo)+0.0003(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0321
_reflns_number_observed          2764
_reflns_number_total             4951
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971376p_2.cif
_cod_data_source_block           comp2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(Fo)+0.0003(Fo^2^)]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo)+0.0003(Fo^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap + geom' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        4526.(2)
_cod_original_sg_symbol_H-M      ' C 1 2/c 1'
_cod_database_code               4322920