Molecular rotational conformation controls the rate of singlet fission and triplet decay in pentacene dimers
Ringström, Rasmus; Edhborg, Fredrik; Schroeder, Zachary W.; Chen, Lan; Ferguson, Michael J.; Tykwinski, Rik R.; Albinsson, Bo; Chemical Science  (2022) –; doi:10.1039/D1SC06285A

data_1566788
_publ_section_title
;
 Molecular rotational conformation controls the rate of singlet fission
 and triplet decay in pentacene dimers
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC06285A
_journal_year                    2022
_chemical_formula_moiety         'C104 H122 Si4, 2(C H2 Cl2)'
_chemical_formula_sum            'C106 H126 Cl4 Si4'
_chemical_formula_weight         1654.22
_chemical_name_common            PD2
_chemical_name_systematic
'[{2,5-bis[(tripropan-2-ylsilyl)ethynyl]benzene-1,4-diyl}bis(ethyne-2,1-diylpenta-cene-13,6-diylethyne-2,1-diyl)]bis[tris(2-methylpropyl)silane]?2CH2Cl2'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-27 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.028(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3982(6)
_cell_length_b                   34.669(2)
_cell_length_c                   16.6828(9)
_cell_measurement_reflns_used    9605
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.13
_cell_measurement_theta_min      2.94
_cell_volume                     4857.3(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56514
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.274
_diffrn_reflns_theta_min         2.549
_exptl_absorpt_coefficient_mu    1.913
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6515
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_description       block
_exptl_crystal_F_000             1772
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH3CN/CH2Cl2'
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.00067(15)
_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 2018)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         9420
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1149P)^2^+2.7273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2281
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6287
_reflns_number_total             9420
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc06285a2.cif
_cod_data_source_block           rrt2045
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1566788
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.663
_shelx_estimated_absorpt_t_max   0.868
_shelx_res_checksum              97733