Conversion between Triplet Pair States is Controlled by Molecular Coupling in Pentadithiophene Thin Films
Pace, Natalie; Rugg, Brandon K.; Chang, Christopher H.; Reid, Obadiah; Thorley, Karl J.; Parkin, Sean R.; Anthony, John E.; Johnson, Justin C.; Chemical Science  (2020) –; doi:10.1039/D0SC02497J

data_1558390
_publ_section_title
;
 Conversion between Triplet Pair States is Controlled by Molecular
 Coupling in Pentadithiophene Thin Films
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02497J
_journal_year                    2020
_chemical_formula_moiety         'C60 H76 F2 S2 Si2'
_chemical_formula_sum            'C60 H76 F2 S2 Si2'
_chemical_formula_weight         955.50
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-02 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                84.062(1)
_cell_angle_beta                 89.316(1)
_cell_angle_gamma                81.541(1)
_cell_formula_units_Z            1
_cell_length_a                   9.0185(2)
_cell_length_b                   11.1498(2)
_cell_length_c                   13.6960(3)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      67.66
_cell_measurement_theta_min      3.24
_cell_volume                     1354.90(5)
_computing_cell_refinement       '<i>APEX2</i> (Bruker-AXS, 2006)'
_computing_data_collection       '<i>APEX2</i> (Bruker-AXS, 2006)'
_computing_data_reduction        '<i>APEX2</i> (Bruker-AXS, 2006)'
_computing_molecular_graphics    '<i>XP in SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material
'<i>SHELX</i> (Sheldrick, 2008) and <i>CIFFIX</i> (Parkin, 2013)'
_computing_structure_refinement  '<i>SHELXL-2018/3</i> (Sheldrick, 2015b)'
_computing_structure_solution    '<i>SHELXT</i> (Sheldrick, 2015a)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker X8 Proteum diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17831
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.657
_diffrn_reflns_theta_max         67.657
_diffrn_reflns_theta_min         3.244
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    1.647
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Krause et al., 2015)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_description       plate
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4811
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0833
_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^)+(0.1489P)^2^+1.6626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2428
_refine_ls_wR_factor_ref         0.2655
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3805
_reflns_number_total             4811
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc02497j2.cif
_cod_data_source_block           x13009
_cod_database_code               1558390
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.656
_shelx_estimated_absorpt_t_max   0.968
_exptl_absorpt_special_details
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by x-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the x-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;
_shelx_res_checksum              22423
_shelx_hkl_checksum              58034