Steric Isotope Effects Gauged by the Bowl-Inversion Barrier in Selectively Deuterated Pentaarylcorannulenes
Tomoharu Hayama; Kim K. Baldridge; Yao-Ting Wu; Anthony Linden; Jay S. Siegel; Journal of the American Chemical Society 130 (2008) 1583–1591; doi:10.1021/ja073052y

data_4107362
_publ_section_title
;
 Steric Isotope Effects Gauged by the Bowl-Inversion Barrier in
 Selectively Deuterated Pentaarylcorannulenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1583
_journal_page_last               1591
_journal_paper_doi               10.1021/ja073052y
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C65 H60 O5'
_chemical_formula_sum            'C65 H60 O5'
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_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_secondary   difmap
_audit_creation_date             04-11-05
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_cell_angle_beta                 70.2479(14)
_cell_angle_gamma                76.7223(16)
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_computing_data_reduction
'DENZO-SMN and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
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_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 '65 mm CCD camera on \k goniostat'
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_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
'Nonius KappaCCD area-detector diffractometer'
_diffrn_measurement_method       '\w scans with \k offsets'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'Nonius FR590 sealed tube generator'
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.0747
_exptl_absorpt_correction_type   none
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_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.134
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -1.1(13)
_refine_ls_extinction_coef       0.040(4)
_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   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1293
_refine_ls_number_reflns         4950
_refine_ls_number_restraints     4150
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0627P)^2^+0.1306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                3899
_reflns_number_total             4950
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja073052yrom20070501_120457.cif
_cod_data_source_block           SG0430
_cod_original_sg_symbol_H-M      'P 1 '
_cod_database_code               4107362