Combined Experimental and Computational Studies on Carbon-Carbon Reductive Elimination from Bis(hydrocarbyl) Complexes of (PCP)Ir
Rajshekhar Ghosh; Thomas J. Emge; Karsten Krogh-Jespersen; Alan S. Goldman; Journal of the American Chemical Society 130 (2008) 11317–11327; doi:10.1021/ja800434r

data_4108219
_publ_contact_author_address
; 
 Department of Chemistry and Chemical Biology
 Rutgers, The State University of New Jersey
 610 Taylor Road
 Piscataway, New Jersey  08854-8087  U.S.A. 
;
_publ_contact_author_email       alan.goldman@rutgers.edu
_publ_contact_author_name        'Alan S. Goldman'
_publ_section_title
;
 Combined Experimental and Computational Studies on Carbon-Carbon
 Reductive Elimination from Bis(hydrocarbyl) Complexes of (PCP)Ir
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11317
_journal_page_last               11327
_journal_paper_doi               10.1021/ja800434r
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C30 H47 Br2 Ir P2'
_chemical_formula_weight         821.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.5108(10)
_cell_length_b                   17.3197(10)
_cell_length_c                   20.0351(11)
_cell_measurement_reflns_used    8557
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.34
_cell_volume                     6076.3(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            69218
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    7.148
_exptl_absorpt_correction_T_max  0.5986
_exptl_absorpt_correction_T_min  0.1887
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SAINT'
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_description       plate
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.087
_refine_diff_density_min         -5.259
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         9296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+44.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                7914
_reflns_number_total             9296
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja800434r-file007.cif
_cod_data_source_block           irphbr_abc
_cod_database_code               4108219