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_4133245
_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_moiety         'C74 H102 O2'
_chemical_formula_sum            'C74 H102 O2'
_chemical_formula_weight         1023.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-06-27
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.976(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.5536(10)
_cell_length_b                   13.4374(5)
_cell_length_c                   21.2696(8)
_cell_measurement_reflns_used    2660
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      58.4510
_cell_measurement_theta_min      4.4660
_cell_volume                     6666.7(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6144
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9419
_diffrn_measured_fraction_theta_max 0.9614
_diffrn_measurement_details
;
  1 omega  -24.00   69.00   1.0000    7.8500
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000 -120.0000 93

  2 omega   53.00  143.00   1.0000   31.4050
omega____ theta____ kappa____ phi______ frames
    -       82.2806   61.0000   30.0000 90

  3 omega   99.00  155.00   1.0000   31.4050
omega____ theta____ kappa____ phi______ frames
    -       82.2806  125.0000   30.0000 56

  4 omega  101.00  155.00   1.0000   31.4050
omega____ theta____ kappa____ phi______ frames
    -       82.2806  125.0000   90.0000 54

  5 omega   34.00  159.00   1.0000   31.4050
omega____ theta____ kappa____ phi______ frames
    -       82.2806   15.0000 -180.0000 125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0241590000
_diffrn_orient_matrix_UB_12      -0.0917339000
_diffrn_orient_matrix_UB_13      -0.0381425000
_diffrn_orient_matrix_UB_21      -0.0610592000
_diffrn_orient_matrix_UB_22      0.0425088000
_diffrn_orient_matrix_UB_23      -0.0031041000
_diffrn_orient_matrix_UB_31      0.0070138000
_diffrn_orient_matrix_UB_32      0.0541151000
_diffrn_orient_matrix_UB_33      -0.0623241000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.824
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8263
_diffrn_reflns_point_group_measured_fraction_full 0.824
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         61.314
_diffrn_reflns_theta_min         3.790
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.020
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
_exptl_crystal_recrystallization_method 'crystallized from Cyclohexane'
_exptl_crystal_size_max          0.2136
_exptl_crystal_size_mid          0.1122
_exptl_crystal_size_min          0.0205
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         4971
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0813
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1333P)^2^+4.9122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2304
_refine_ls_wR_factor_ref         0.2667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3343
_reflns_number_total             4971
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            PRS_SR01.cif
_cod_data_source_block           prs_sr01
_cod_original_cell_volume        6666.7(4)
_cod_database_code               4133245
_chemical_oxdiff_formula         'C74 H96'
_chemical_oxdiff_usercomment     'S. Roesel, AK PRS'
_reflns_odcompleteness_completeness 94.19
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.93
_olex2_exptl_crystal_mounting_method 'mounted on a loop'
_olex2_submission_original_sample_id 'SRSO22.2 A'
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_hkl_checksum              29469
_shelx_res_checksum              36872
_shelxl_version_number           2014-3