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_4508362
_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            'C18 H28 Cl2 F6 Ir N2 O2 P'
_chemical_formula_weight         712.49
_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                 95.165(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.129(2)
_cell_length_b                   11.4374(17)
_cell_length_c                   17.545(3)
_cell_measurement_reflns_used    5025
_cell_measurement_temperature    110
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.93
_cell_volume                     2424.0(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 0.978
_diffrn_measured_fraction_theta_max 0.958
_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  0.0795
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12854
_diffrn_reflns_theta_full        30.27
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    5.858
_exptl_absorpt_correction_T_max  0.9384
_exptl_absorpt_correction_T_min  0.1727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.617
_refine_diff_density_min         -2.641
_refine_diff_density_rms         0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         12854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0614
_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^)+(0.1358P)^2^+41.7170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1943
_reflns_number_gt                8745
_reflns_number_total             12854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs400420n_si_001.cif
_cod_data_source_block           x12110
_cod_original_cell_volume        2424.1(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4508362