How great is the stabilization of crowded polyphenylbiphenyls by London dispersion?
R A C Lima, Carlos F; Mague, Joel T.; Du, Yuchen; Pascal, Jr, Robert A; Santos, Luís M N B F; Physical chemistry chemical physics : PCCP 25 (2023) 13359–13375; doi:10.1039/d2cp05085d

data_7246759
_publ_section_title
;
 How great is the stabilization of crowded polyphenylbiphenyls by London
 dispersion?
;
_journal_issue                   19
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              13359
_journal_page_last               13375
_journal_paper_doi               10.1039/d2cp05085d
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C72 H50, C7 H8'
_chemical_formula_sum            'C79 H58'
_chemical_formula_weight         1007.25
_chemical_name_systematic        'decaphenylbiphenyl toluene solvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-09-15 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                88.391(1)
_cell_angle_beta                 86.937(1)
_cell_angle_gamma                65.319(1)
_cell_formula_units_Z            2
_cell_length_a                   11.0605(3)
_cell_length_b                   11.8611(3)
_cell_length_c                   23.6616(6)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.469
_cell_measurement_theta_min      3.742
_cell_volume                     2816.50(13)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2016)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2016)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2016)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2012)'
_computing_publication_material  '<i>SHELXTL</i> (Bruker, 2016)'
_computing_structure_refinement
'<i>SHELXL-2018/1</i> (Sheldrick, 2015<i>b</i>)'
_computing_structure_solution    '<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19715
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         72.493
_diffrn_reflns_theta_min         3.741
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Krause <i>et al.</i>, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1064
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.026
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.697
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.0040(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick, 2015)'
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         10228
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0661
_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^)+3.2034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1494
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7907
_reflns_number_total             10228
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cp05085d2.cif
_cod_data_source_block           RAP187_0m_a
_cod_depositor_comments
'Adding full bibliography for 7246757--7246760.cif.'
_cod_database_code               7246759
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.803
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              99920