Effect of Solvent and Ancillary Ligands on the Catalytic H/D Exchange Reactivity of Cp*IrIII(L) Complexes
Lehman, Matthew C.; Gary, J. Brannon; Boyle, Paul D.; Sanford, Melanie S.; Ison, Elon A.; ACS Catalysis 3 (2013) 2304–; doi:10.1021/cs400420n

data_4508363
_publ_section_title
;
 Effect of Solvent and Ancillary Ligands on the Catalytic H/D Exchange
 Reactivity of Cp*IrIII(L) Complexes
;
_journal_issue                   10
_journal_name_full               'ACS Catalysis'
_journal_page_first              2304
_journal_paper_doi               10.1021/cs400420n
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C32 H50 F6 Ir2 N4 O7 S2'
_chemical_formula_weight         1165.28
_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                95.693(7)
_cell_angle_beta                 108.315(8)
_cell_angle_gamma                110.760(7)
_cell_formula_units_Z            2
_cell_length_a                   10.982(2)
_cell_length_b                   13.584(3)
_cell_length_c                   15.035(3)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    110
_cell_measurement_theta_max      36.15
_cell_measurement_theta_min      2.79
_cell_volume                     1934.2(7)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  XL
_computing_structure_solution    DIRDIF99
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Axis X8 Apex2'
_diffrn_measurement_method       'omega and phi 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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            151955
_diffrn_reflns_theta_full        37.48
_diffrn_reflns_theta_max         41.19
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    7.060
_exptl_absorpt_correction_T_max  0.4425
_exptl_absorpt_correction_T_min  0.2235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.474
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         22211
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0204P)^2^+0.2805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0518
_reflns_number_gt                17315
_reflns_number_total             22211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs400420n_si_001.cif
_cod_data_source_block           x12160
_cod_database_code               4508363