Getting the sterics just right: a five-coordinate iridium trisboryl complex that reacts with C-H bonds at room temperature.
Chotana, Ghayoor A; Vanchura, 2nd, Britt A; Tse, Man Kin; Staples, Richard J; Maleczka, Jr, Robert E; Smith, 3rd, Milton R; Chemical communications (Cambridge, England) 34 (2009) 5731–5733; doi:10.1039/b914736e

data_7104777
_publ_section_title
;
 Getting the sterics just right: a five-coordinate iridium trisboryl
 complex that reacts with C-H bonds at room temperature.
;
_journal_issue                   38
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5731
_journal_page_last               5733
_journal_paper_doi               10.1039/b914736e
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C36 H76 B3 Ir O6 P2'
_chemical_formula_sum            'C36 H76 B3 Ir O6 P2'
_chemical_formula_weight         891.54
_chemical_name_common            (dtbpe)Ir(BPin)3
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                73.82(3)
_cell_angle_beta                 76.42(3)
_cell_angle_gamma                69.37(2)
_cell_formula_units_Z            2
_cell_length_a                   11.651(4)
_cell_length_b                   12.035(4)
_cell_length_c                   17.151(4)
_cell_measurement_reflns_used    6106
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.36
_cell_measurement_theta_min      1.85
_cell_volume                     2136.6(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker 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  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9677
_diffrn_reflns_theta_full        23.36
_diffrn_reflns_theta_max         23.36
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    3.238
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         4.276
_refine_diff_density_min         -4.159
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         6106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0581
_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^)+(0.1108P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1477
_reflns_number_gt                5329
_reflns_number_total             6106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914736e.txt
_cod_data_source_block           mkt380m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_database_code               7104777
_contact_crystallographer_name   'Britt Vanchura'
_contact_crystallographer_email  vanchura@msu.edu