LabileN-Heterocyclic Carbene Complexes of Iridium
Torres, Olga; Martín, Marta; Sola, Eduardo; Organometallics 28 (2009) 863–; doi:10.1021/om800965y

data_4068591
_publ_section_title
;
 LabileN-Heterocyclic Carbene Complexes of Iridium
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              863
_journal_paper_doi               10.1021/om800965y
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C29 H37 Ir N5, F6 P'
_chemical_formula_sum            'C29 H37 F6 Ir N5 P'
_chemical_formula_weight         792.81
_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     heavy
_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                   11.6306(10)
_cell_length_b                   20.3394(18)
_cell_length_c                   26.673(2)
_cell_measurement_reflns_used    7036
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.062
_cell_measurement_theta_min      2.326
_cell_volume                     6309.7(9)
_computing_cell_refinement       'SAINT+ v. 6.01 (Bruker AXS, 2000)'
_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT+ v. 6.01 (Bruker AXS, 2000)'
_computing_molecular_graphics    'XP program, SHELXTL v6.10, Bruker2000'
_computing_publication_material  'XCIF program, SHELXTLv6.10,BrukerAXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       '\w rotations with narrow frames'
_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  0.0843
_diffrn_reflns_av_sigmaI/netI    0.0897
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            75128
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.04
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    4.345
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  SADABS: Area-Detector Absorption Correction. (1996)  Bruker-AXS 
  within SAINT+ package, v. 6.01.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.714
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.803
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         8063
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.802
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                4140
_reflns_number_total             8063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800965y_si_001.cif
_cod_data_source_block           marta95s
_cod_original_cell_volume        6309.8(9)
_cod_original_sg_symbol_H-M      'P bca'
_cod_database_code               4068591