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_4133248
_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            'C43 H64 O'
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_cell_measurement_temperature    100(2)
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_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2015)'
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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  0.0677
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_diffrn_reflns_limit_h_max       18
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    0.058
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_exptl_absorpt_correction_T_min  0.6487
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2640
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_refine_ls_number_reflns         18544
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_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0861
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+5.3269P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_gt                14313
_reflns_number_total             18544
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            D17035.cif
_cod_data_source_block           D17035
_cod_original_cell_volume        7785.6(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4133248
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.956
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_shelx_res_checksum              41450
_shelx_hkl_checksum              46342