Probing the Delicate Balance between Pauli Repulsion and London Dispersion with Triphenylmethyl Derivatives.
Rösel, Sören; Becker, Jonathan; Allen, Wesley D.; Schreiner, Peter R.; Journal of the American Chemical Society 140 (2018) 14421–14432; doi:10.1021/jacs.8b09145

data_4133253
_publ_section_title
;
 Probing the Delicate Balance between Pauli Repulsion and London
 Dispersion with Triphenylmethyl Derivatives.
;
_journal_issue                   43
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14421
_journal_page_last               14432
_journal_paper_doi               10.1021/jacs.8b09145
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C110 H78 O2'
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_cell_length_b                   13.9251(6)
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_cell_measurement_reflns_used    9452
_cell_measurement_temperature    100(2)
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0823
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_diffrn_reflns_limit_l_max       17
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_diffrn_reflns_number            95593
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_reflns_theta_max         26.731
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_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    0.072
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_exptl_absorpt_correction_T_min  0.6451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             754
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8145
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_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0630
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+1.1737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                6667
_reflns_number_total             8145
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            D17086.cif
_cod_data_source_block           D17086
_cod_database_code               4133253
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              88492
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