Enhanced photooxidation sensitizers: the first examples of cyclometalated pyrene complexes of iridium(III)
Andrew J. Hallett; Nathan White; Wanhua Wu; Xiaoneng Cui; Peter N. Horton; Simon J. Coles; Jianzhang Zhao; Simon J. A. Pope; Chem.Commun. 48 (2012) 10838–; doi:10.1039/c2cc35907c

data_7108527
_publ_section_title
;
 Enhanced photooxidation sensitizers: the first examples of cyclometalated
 pyrene complexes of iridium(III)
;
_journal_name_full               Chem.Commun.
_journal_page_first              10838
_journal_paper_doi               10.1039/c2cc35907c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C78 H66 F6 Ir N6 O2 P'
_chemical_formula_weight         1456.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.315(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.07(2)
_cell_length_b                   14.37(2)
_cell_length_c                   33.86(5)
_cell_measurement_reflns_used    10435
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.2
_cell_measurement_theta_min      2.2
_cell_volume                     6804(17)
_computing_cell_refinement
;
Rigaku CrystalClear-SM Expert 2.0 r13
;
_computing_data_collection
;
Rigaku CrystalClear-SM Expert 2.0 r13
;
_computing_data_reduction
;
Rigaku CrystalClear-SM Expert 2.0 r13
;
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1815
_diffrn_reflns_av_sigmaI/netI    0.2372
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28188
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.91
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    2.054
_exptl_absorpt_correction_T_max  0.9798
_exptl_absorpt_correction_T_min  0.8210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Rigaku CrystalClear-SM Expert 2.0 r13
;
_exptl_crystal_colour            'Dark Orange'
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Sheet
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.291
_refine_diff_density_min         -1.403
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     880
_refine_ls_number_reflns         11878
_refine_ls_number_restraints     777
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.2465
_refine_ls_R_factor_gt           0.1538
_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^)+(0.0539P)^2^+44.4154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2622
_refine_ls_wR_factor_ref         0.3154
_reflns_number_gt                6268
_reflns_number_total             11878
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2cc35907c.txt
_cod_data_source_block           2012ncs0226
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7108527