London Dispersion Enables the Shortest Intermolecular Hydrocarbon H···H Contact.
Rösel, Sören; Quanz, Henrik; Logemann, Christian; Becker, Jonathan; Mossou, Estelle; Cañadillas-Delgado, Laura; Caldeweyher, Eike; Grimme, Stefan; Schreiner, Peter R.; Journal of the American Chemical Society 139 (2017) 7428–7431; doi:10.1021/jacs.7b01879

data_4126364
_publ_section_title
;
 London Dispersion Enables the Shortest Intermolecular Hydrocarbon
 H&#x00B7;&#x00B7;&#x00B7;H Contact.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7428
_journal_page_last               7431
_journal_paper_doi               10.1021/jacs.7b01879
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C43 H64'
_chemical_formula_sum            'C43 H64'
_chemical_formula_weight         580.94
_chemical_name_systematic        Tri(3,5-di-tert-butylphenyl)methane
_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.8599(3)
_cell_length_b                   19.8599(3)
_cell_length_c                   19.8599(3)
_cell_measurement_reflns_used    8796
_cell_measurement_temperature    20(2)
_cell_measurement_theta_max      61.263
_cell_measurement_theta_min      4.782
_cell_volume                     7833.1(2)
_computing_cell_refinement       'ILL program RAFD19'
_computing_data_collection
'ILL program Multi Detector Acquisition software'
_computing_data_reduction        'ILL program RETREAT'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      20(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  '4 circle diffractometer D19'
_diffrn_measurement_method       'omega scan (step width in omega 0.07deg)'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.1702
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40047
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        44.597
_diffrn_reflns_theta_max         61.275
_diffrn_reflns_theta_min         4.780
_diffrn_source                   'neutron reactor, ILL Grenoble'
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.549
_exptl_absorpt_correction_T_min  0.476
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'ILL program D19abs'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.985
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          4.600
_exptl_crystal_size_mid          4.400
_exptl_crystal_size_min          3.600
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details
;
 Flack x determined using 3777 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(6)
_refine_ls_extinction_coef       0.00126(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         8987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0150P)^2^+23.7573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0666
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.948
_reflns_number_gt                8767
_reflns_number_total             8987
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b01879_si_002.cif
_cod_data_source_block           sr220_xl_can
_cod_original_cell_volume        7833.1(4)
_cod_database_code               4126364
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.476
_shelx_estimated_absorpt_t_max   0.549
_shelx_res_checksum              80172
_shelx_hkl_checksum              74088