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_4133251
_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            'C114 H158 O3'
_chemical_formula_weight         1576.39
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
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_cell_length_a                   25.9425(18)
_cell_length_b                   15.1325(10)
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_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
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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'
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_R_factor_all          0.0686
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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^)+(0.0741P)^2^+14.3587P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_total             10665
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            D17041.cif
_cod_data_source_block           D17041
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4133251
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_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.978
_shelx_res_checksum              18117
_shelx_hkl_checksum              30425