Highly active iridium(I) complexes for catalytic hydrogen isotope exchange.
Brown, Jack A; Irvine, Stephanie; Kennedy, Alan R; Kerr, William J; Andersson, Shalini; Nilsson, Göran N; Chemical communications (Cambridge, England)  (2008) 1115–1117; doi:10.1039/b715938b

data_7102932
_publ_section_title
;
 Highly active iridium(I) complexes for catalytic hydrogen isotope
 exchange.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1115
_journal_page_last               1117
_journal_paper_doi               10.1039/b715938b
_journal_year                    2008
_chemical_formula_sum            'C47 H51 F6 Ir N2 O0.5 P2'
_chemical_formula_weight         1020.04
_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                88.499(3)
_cell_angle_beta                 75.174(3)
_cell_angle_gamma                87.285(4)
_cell_formula_units_Z            2
_cell_length_a                   11.0693(11)
_cell_length_b                   13.9078(14)
_cell_length_c                   15.0418(16)
_cell_measurement_reflns_used    54624
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.91
_cell_volume                     2235.8(4)
_computing_data_collection       'Collect and Denzo'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Shelxs
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17769
_diffrn_reflns_theta_full        27.03
_diffrn_reflns_theta_max         27.03
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.118
_exptl_absorpt_correction_T_max  0.628
_exptl_absorpt_correction_T_min  0.550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sortav/scalepack
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'fragment from decaying prism'
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.259
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         9632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0530P)^2^+1.8458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                7438
_reflns_number_total             9632
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b715938B.txt
_cod_data_source_block           5A
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C47 H51 F6 Ir N2 O0.50 P2'
_cod_database_code               7102932