Oxyfunctionalization with Cp*IrIII(NHC)(Me)L Complexes
Lehman, Matthew C.; Boyle, Paul D.; Sommer, Roger D.; Ison, Elon A.; Organometallics 33 (2014) 5081–; doi:10.1021/om5007352

data_4084731
_publ_section_title
;
 Oxyfunctionalization with Cp*IrIII(NHC)(Me)L Complexes
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5081
_journal_paper_doi               10.1021/om5007352
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C19 H32 F3 Ir N2 O4 S2'
_chemical_formula_weight         665.79
_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                 95.701(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.548(3)
_cell_length_b                   15.244(4)
_cell_length_c                   23.090(7)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    110
_cell_measurement_theta_max      32.75
_cell_measurement_theta_min      2.67
_cell_volume                     4745(2)
_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    SIR2011
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_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  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            161989
_diffrn_reflns_theta_full        34.97
_diffrn_reflns_theta_max         36.55
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    5.855
_exptl_absorpt_correction_T_max  0.7664
_exptl_absorpt_correction_T_min  0.3474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.203
_refine_diff_density_min         -2.025
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         22700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+3.5808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                14009
_reflns_number_total             22700
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5007352_si_001.cif
_cod_data_source_block           x13002
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4084731