Thermodynamic equilibrium between locally excited and charge-transfer states through thermally activated charge transfer in 1-(pyren-2′-yl)-o-carborane
Ji, Lei; Riese, Stefan; Schmiedel, Alexander; Holzapfel, Marco; Fest, Maximillian; Nitsch, Jörn; Curchod, Basile F. E.; Friedrich, Alexandra; Wu, Lin; Al Mamari, Hamad H.; Hammer, Sebastian; Pflaum, Jens; Fox, Mark A.; Tozer, David J.; Finze, Maik; Lambert, Christoph; Marder, Todd B.; Chemical Science  (2022) –; doi:10.1039/D1SC06867A

data_1566829
_publ_section_title
;
 Thermodynamic equilibrium between locally excited and charge-transfer
 states through thermally activated charge transfer in
 1-(pyren-2&#x2032;-yl)-o-carborane
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC06867A
_journal_year                    2022
_chemical_formula_moiety         'C18 H20 B10'
_chemical_formula_sum            'C18 H20 B10'
_chemical_formula_weight         344.44
_chemical_name_systematic        1-(pyren-2-yl)-o-carborane
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-06-15
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-23 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                110.801(5)
_cell_angle_beta                 90.566(9)
_cell_angle_gamma                90.757(7)
_cell_formula_units_Z            8
_cell_length_a                   7.1379(15)
_cell_length_b                   19.799(4)
_cell_length_c                   27.542(5)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.23
_cell_volume                     3637.9(13)
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1292
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14263
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.057
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.745688
_exptl_absorpt_correction_T_min  0.593079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TwinAbs 2012/ (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       needle
_exptl_crystal_F_000             1424
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1010
_refine_ls_number_reflns         14263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.1028
_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^)+(0.0619P)^2^+15.1943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2479
_refine_ls_wR_factor_ref         0.2695
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10798
_reflns_number_total             14263
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc06867a2.cif
_cod_data_source_block           cmpd_1-pyren-2-yl-o-carborane
_cod_original_cell_volume        3637.8(13)
_cod_database_code               1566829
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              55437
_shelx_hkl_checksum              71755