The Modulating Possibilities of Dicarbollide Clusters: Optimizing the Kharasch Catalysts
Oscar Tutusaus; Clara Viñas; Rosario Núñez; Francesc Teixidor; Albert Demonceau; Sébastien Delfosse; Alfred F. Noels; Ignasi Mata; Elies Molins; Journal of the American Chemical Society 125 (2003) 11830–11831; doi:10.1021/ja036342x

data_4114209
_publ_contact_author             'I. Mata'
_publ_contact_author_email       ignasi@icmab.es
_publ_section_title
;
 The Modulating Possibilities of Dicarbollide Clusters: Optimizing the
 Kharasch Catalysts
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11830
_journal_page_last               11831
_journal_paper_doi               10.1021/ja036342x
_journal_volume                  125
_journal_year                    2003
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C41 H49 B9 Cl2 P2 Ru1 S1'
_chemical_formula_structural     'C41 H49 B9 Cl2 P2 Ru1 S1'
_chemical_formula_sum            'C41 H49 B9 Cl2 P2 Ru S'
_chemical_formula_weight         905.06
_chemical_name_systematic
;
 ?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2001-07-27T15:36:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                97.31
_cell_angle_beta                 97.65
_cell_angle_gamma                100.65
_cell_formula_units_Z            2
_cell_length_a                   11.483
_cell_length_b                   12.888
_cell_length_c                   15.22
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     2167.128
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.41497E-1
_diffrn_orient_matrix_UB_12      -0.11596E-1
_diffrn_orient_matrix_UB_13      -0.53073E-1
_diffrn_orient_matrix_UB_21      0.49831E-1
_diffrn_orient_matrix_UB_22      -0.43266E-1
_diffrn_orient_matrix_UB_23      0.32783E-1
_diffrn_orient_matrix_UB_31      -0.62085E-1
_diffrn_orient_matrix_UB_32      -0.0662
_diffrn_orient_matrix_UB_33      -0.24755E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.3183
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9123
_diffrn_reflns_theta_full        26.24
_diffrn_reflns_theta_max         26.24
_diffrn_reflns_theta_min         3.42
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 52
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.9577
_exptl_absorpt_correction_T_min  0.6972
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
        Number of psi-scan sets used was   7
        Theta correction was applied.
        Averaged transmission function was used.
        No Fourier smoothing was applied.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       prism
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.542
_refine_diff_density_min         -1.588
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.96
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         8721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.96
_refine_ls_R_factor_all          0.2209
_refine_ls_R_factor_gt           0.082
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.2315
_reflns_number_gt                3420
_reflns_number_total             8721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja036342xsi20030826_123555.cif
_cod_data_source_block           tex3
_cod_original_cell_volume        2167.1
_cod_database_code               4114209
_exptl_absorpt_factor_mur        0.036
_exptl_absorpt_correction_t_ave  0.8398
_diffrn_standards_decay_corr_max 1
_diffrn_standards_decay_corr_min 1