Metalation of a Bis(thiophenyl)carborane Giving Both Exo and Endo Products. Synthesis and Structural Characterization of RuCl{7,8-(SPh)2-7,8-nido-C2B9H10}(p-cymene) and 1,2-(SPh)2-3-(p-cymene)-3,1,2-RuC2B9H9
Francesc Teixidor; Clara Viñas; Miguel A. Flores; Georgina M. Rosair; Alan J. Welch; Andrew S. Weller; Inorganic Chemistry 37 (1998) 5394–5395; doi:10.1021/ic980370c

data_4323060
_publ_contact_author
;
        Prof. Alan J. Welch 
        Department of Chemistry
        Heriot-Watt University
        Edinburgh EH14 4AS
;
_publ_contact_author_email       A.J.Welch@hw.ac.uk
_publ_contact_author_fax         '0131 451 3180'
_publ_contact_author_phone       '0131 451-3217'
_publ_section_title
;
 Metalation of a Bis(thiophenyl)carborane Giving Both Exo and Endo
 Products. Synthesis and Structural Characterization of
 RuCl{7,8-(SPh)2-7,8-nido-C2B9H10}(p-cymene) and
 1,2-(SPh)2-3-(p-cymene)-3,1,2-RuC2B9H9
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5394
_journal_page_last               5395
_journal_paper_doi               10.1021/ic980370c
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C24 H33 B9 Ru S2'
_chemical_formula_weight         583.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 99.765(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0660(6)
_cell_length_b                   14.5054(8)
_cell_length_c                   17.608(2)
_cell_measurement_reflns_used    53
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.51
_cell_measurement_theta_min      3.53
_cell_volume                     2785.4(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6225
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        4.85
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.330
_exptl_absorpt_correction_T_min  0.244
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.054
_refine_ls_goodness_of_fit_obs   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.227
_refine_ls_restrained_S_obs      1.087
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_obs          0.0317
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+0.2133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0882
_refine_ls_wR_factor_obs         0.0689
_reflns_number_observed          3888
_reflns_number_total             4910
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980370c_1.cif
_cod_data_source_block           3
_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^)+(0.0364P)^2^+0.2133P] 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^)+(0.0364P)^2^+0.2133P] 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        2785.5(3)
_cod_database_code               4323060