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_4322921
_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         'C22 H10 Cl2 N4 O8 Rh4 S2, CH2Cl2'
_chemical_formula_structural
'(\m3-HN2SC7H4)2[{Rh(CO)2}{RhCl(CO)2)}]2 . CH2Cl2'
_chemical_formula_sum            'C23 H12 Cl4 N4 O8 Rh4 S2'
_chemical_formula_weight         1089.93
_chemical_name_systematic
;
bis((mu|3$-benziimidazole-2-thiolato-S,S,N)-(dicarbonyl-rhodium(i))-
(chloride-dicarbonyl-rhodium(i))) dichloromethane solvate
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   21.389(3)
_cell_length_b                   21.389(3)
_cell_length_c                   29.359(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      10
_cell_volume                     13431(4)
_computing_cell_refinement       'DIF4 (Stoe)'
_computing_data_collection       'DIF4 (Stoe)'
_computing_data_reduction        'REDU4 (Stoe)'
_computing_molecular_graphics    'SHELXTL v5 (Siemens, 1994)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens-Stoe AED2 diffractometer'
_diffrn_measurement_method       '\w/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  0.0657
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            6242
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.424
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.156
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needles
_exptl_crystal_F_000             8352
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.430
_refine_diff_density_min         -1.532
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.062
_refine_ls_goodness_of_fit_obs   1.073
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         5897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_restrained_S_obs      1.073
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_obs          0.0463
_refine_ls_shift/esd_max         -0.026
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0843P)^2^+52.1123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1253
_refine_ls_wR_factor_obs         0.1179
_reflns_number_observed          5197
_reflns_number_total             5901
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971376p_3.cif
_cod_data_source_block           comp7
_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 'calc
w=1/[\s^2^(Fo^2^)+(0.0843P)^2^+52.1123P] where P=(Fo^2^+2Fc^2^)/3'
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^2^)+(0.0843P)^2^+52.1123P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        13431.4(38)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4322921