Iridium N-Heterocyclic Carbene Complexes as Efficient Catalysts for Magnetization Transfer frompara-Hydrogen
Michael J. Cowley; Ralph W. Adams; Kevin D. Atkinson; Martin C. R. Cockett; Simon B. Duckett; Gary G. R. Green; Joost A. B. Lohman; Rainer Kerssebaum; David Kilgour; Ryan E. Mewis; Journal of the American Chemical Society 133 (2011) 6134–6137; doi:10.1021/ja200299u

data_4106037
_publ_section_title
;
 Iridium N-Heterocyclic Carbene Complexes as Efficient Catalysts for
 Magnetization Transfer frompara-Hydrogen
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6134
_journal_page_last               6137
_journal_paper_doi               10.1021/ja200299u
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C36 H41 Ir N5, F6 P, C H4 O'
_chemical_formula_sum            'C37 H45 F6 Ir N5 O P'
_chemical_formula_weight         912.95
_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                   14.6676(8)
_cell_length_b                   18.9334(11)
_cell_length_c                   27.3174(16)
_cell_measurement_reflns_used    9445
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.67
_cell_volume                     7586.2(8)
_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      110(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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            75388
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    3.628
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_correction_T_min  0.480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10; (Sheldrick)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       needle
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.058
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         9444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0385P)^2^+18.0358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                7441
_reflns_number_total             9444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja200299u_si_001.cif
_cod_data_source_block           sbd0901
_cod_original_sg_symbol_Hall     '-P 2ac 2ab '
_cod_database_code               4106037