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_7104778
_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         'C32 H68 B3 Ir O6 P2'
_chemical_formula_sum            'C32 H68 B3 Ir O6 P2'
_chemical_formula_weight         835.43
_chemical_name_common            (dippe)Ir(BPin)3
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.821(4)
_cell_length_b                   12.668(3)
_cell_length_c                   18.491(4)
_cell_measurement_reflns_used    5186
_cell_measurement_temperature    446(2)
_cell_measurement_theta_max      23.31
_cell_measurement_theta_min      1.97
_cell_volume                     4035.9(14)
_computing_cell_refinement       'SMART (BRUKER, V5.625, 2001)'
_computing_data_collection       'ASTRO (BRUKER, V5.007, 1997)'
_computing_data_reduction        'SAINT (BRUKER, V7.34A, 2006)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_publication_material
'SHELXTL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_refinement
'SHELXL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_solution
'SHELXS (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_diffrn_ambient_temperature      446(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_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  0.0803
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34198
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    3.424
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.873628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.507
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         5816
_refine_ls_number_restraints     249
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0453P)^2^+20.5718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                4527
_reflns_number_total             5816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914736e.txt
_cod_data_source_block           p21csad
_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 'Multi-scan' changed
to 'multi-scan' 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      P2(1)/c
_cod_database_code               7104778
_contact_crystallographer_name   'Britt Vanchura'
_contact_crystallographer_email  vanchura@msu.edu