Oxidatively induced M‒C bond cleavage reactions of Cp*Ir(Me2SO)Me2 and Cp*Rh(Me2SO)Me2 (Cp* = η5-C5Me5)
Erik Fooladi; Todd Graham; Michael L. Turner; Bjørn Dalhus; Peter M. Maitlis; Mats Tilset; J. Chem. Soc., Dalton Trans.  (2002) 975–982; doi:10.1039/b107451m

data_7011097
_publ_section_title
;
 Oxidatively induced M--C bond cleavage reactions of Cp*Ir(Me2SO)Me2
 and Cp*Rh(Me2SO)Me2 (Cp* =&#x00A0;\h5-C5Me5)
;
_journal_issue                   6
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              975
_journal_page_last               982
_journal_paper_doi               10.1039/b107451m
_journal_year                    2002
_chemical_formula_sum            'C47 H42 B F24 Ir O2 S2'
_chemical_formula_weight         1361.94
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.056(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5472(13)
_cell_length_b                   25.816(4)
_cell_length_c                   16.645(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      1.50
_cell_volume                     5395.3(14)
_computing_cell_refinement       'Saint (Siemens, 1997)'
_computing_data_collection       'Siemens SMART (Siemens, 1997)'
_computing_data_reduction        'Saint (Siemens, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.831
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28879
_diffrn_reflns_theta_full        28.72
_diffrn_reflns_theta_max         28.72
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    2.672
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Xprep (Siemens, 1997)'
_exptl_crystal_colour            Yellowish
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.007
_refine_diff_density_min         -2.643
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         11609
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+70.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1667
_reflns_number_gt                8490
_reflns_number_total             11609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107451m.txt
_cod_data_source_block           iridium
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Analytical' changed
to 'analytical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5395.2(13)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7011097