d8 Rhodium and Iridium Complexes of Corannulene
Jay S. Siegel; Kim K. Baldridge; Anthony Linden; Reto Dorta; Journal of the American Chemical Society 128 (2006) 10644–10645; doi:10.1021/ja062110x

data_4110809
_publ_section_title
;
 d8 Rhodium and Iridium Complexes of Corannulene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10644
_journal_page_last               10645
_journal_paper_doi               10.1021/ja062110x
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C30 H38 Ir 1+, F6 P 1-, C H2 Cl2'
_chemical_formula_sum            'C31 H40 Cl2 F6 Ir P'
_chemical_formula_weight         820.73
_chemical_name_systematic
; 
 ? 
;
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_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             05-08-17
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.0050(10)
_cell_angle_beta                 95.7554(9)
_cell_angle_gamma                111.3522(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8311(2)
_cell_length_b                   12.0968(2)
_cell_length_c                   12.5093(2)
_cell_measurement_reflns_used    80364
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.0
_cell_volume                     1514.23(5)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO-SMN and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF94 (Beurskens et al., 1994)'
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 '65 mm CCD camera on \k goniostat'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Nonius KappaCCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans with \k offsets'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'Nonius FR590 sealed tube generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40137
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.708
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_description       plate
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.871
_refine_diff_density_min         -1.864
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         8838
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+4.3116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                7624
_reflns_number_total             8838
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja062110xsi20060328_075717.cif
_cod_data_source_block           Complex8
_cod_original_cell_volume        1514.22(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4110809