Ultrafast and Ultraslow Oxygen Atom Transfer Reactions between Late Metal Centers
Kevin C. Fortner; David S. Laitar; John Muldoon; Lihung Pu; Sonja B. Braun-Sand; Olaf Wiest; Seth N. Brown; Journal of the American Chemical Society 129 (2007) 588–600; doi:10.1021/ja065713h

data_4108982
_publ_section_title
;
 Ultrafast and Ultraslow Oxygen Atom Transfer Reactions between Late Metal
 Centers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              588
_journal_page_last               600
_journal_paper_doi               10.1021/ja065713h
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C48 H54 Ir2 O, C1 D2 Cl2 '
_chemical_formula_sum            'C49 H54 Cl2 D2 Ir2 O'
_chemical_formula_weight         1118.31
_chemical_name_common            O[Ir[(C6H3Me2)]3]2
_chemical_name_systematic
; 
 Oxobis(tris(dimethylphenyl)iridium(IV)) deuterodichloromethane solvate
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   'geom or difmap'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2538(3)
_cell_length_b                   16.2538(3)
_cell_length_c                   16.2538(3)
_cell_measurement_reflns_used    9757
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.17
_cell_volume                     4294.03(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXS'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker SMART Apex CCD area detector'
_diffrn_measurement_method       '\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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0102
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51216
_diffrn_reflns_theta_full        30.47
_diffrn_reflns_theta_max         30.47
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    6.352
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.4475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst. A51, 33-38.'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.787
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.082
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         2186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_restrained_S_obs      1.094
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0156
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0187P)^2^+5.6133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0396
_refine_ls_wR_factor_ref         0.0385
_reflns_number_gt                2024
_reflns_number_total             2186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja065713hsi20061025_125301.cif
_cod_data_source_block           iroir
_cod_database_code               4108982