The role of halogenated carborane monoanions in olefin hydrogenation catalysed by cationic iridium phosphine complexes.
Moxham, Gemma L.; Douglas, Thomas M.; Brayshaw, Simon K.; Kociok-Köhn, Gabriele; Lowe, John P.; Weller, Andrew S.; Dalton transactions (Cambridge, England : 2003)  (2006) 5492–5505; doi:10.1039/b612049k

data_7007866
_publ_section_title
;
 The role of halogenated carborane monoanions in olefin hydrogenation
 catalysed by cationic iridium phosphine complexes.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5492
_journal_page_last               5505
_journal_paper_doi               10.1039/b612049k
_journal_year                    2006
_chemical_formula_moiety         'C37 H36 B11 Cl6 P2 Ir,(C6 H5 F)'
_chemical_formula_sum            'C43 H41 B11 Cl6 F Ir P2'
_chemical_formula_weight         1162.51
_chemical_name_common            1b
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 97.571(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.046(4)
_cell_length_b                   13.0180(17)
_cell_length_c                   23.823(3)
_cell_measurement_reflns_used    98000
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.257
_cell_measurement_theta_min      2.910
_cell_volume                     10774(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection
'Collect, Nonius program suite version 1.9 (1997)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP3 for Windows - L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material  'SHELX97-2, G. M. Sheldrick'
_computing_structure_refinement
;
SHELX97-2 Program for Crystal Structure Analysis. G. M. Sheldrick,
Institut f. Anorg. Chemie der Universit\"at, Tammanstrasse 4,
D-3400 G\"ottingen, Germany, 1998.
;
_computing_structure_solution
;
SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. ,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
(1999) J. Appl. Cryst. 32, 115-119.
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '395 1.3 degree images with \f and \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  0.5539
_diffrn_reflns_av_sigmaI/netI    0.2848
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26916
_diffrn_reflns_theta_full        23.21
_diffrn_reflns_theta_max         23.21
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.869
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.754
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.2923
_refine_ls_R_factor_gt           0.1691
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1300P)^2^+1525.7361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3706
_refine_ls_wR_factor_ref         0.4497
_reflns_number_gt                3089
_reflns_number_total             6821
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b612049k.txt
_cod_data_source_block           h05asw3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7007866