Effects of structural variations on π-dimer formation: long-distance multicenter bonding of cation-radicals of tetrathiafulvalene analogues.
Brown, John T.; Zeller, Matthias; Rosokha, Sergiy V.; Physical chemistry chemical physics : PCCP 22 (2020) 25054–25065; doi:10.1039/d0cp04891g

data_7241364
_publ_section_title
;
 Effects of structural variations on \p-dimer formation: long-distance
 multicenter bonding of cation-radicals of tetrathiafulvalene analogues.
;
_journal_issue                   43
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              25054
_journal_page_last               25065
_journal_paper_doi               10.1039/d0cp04891g
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C32 H12 B F24, C10 H12 Se4'
_chemical_formula_sum            'C42 H24 B F24 Se4'
_chemical_formula_weight         1311.26
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-22 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                89.0360(10)
_cell_angle_beta                 83.4010(10)
_cell_angle_gamma                81.2060(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4486(3)
_cell_length_b                   14.0122(4)
_cell_length_c                   15.7753(4)
_cell_measurement_reflns_used    9036
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.1243
_cell_measurement_theta_min      2.6439
_cell_volume                     2267.35(11)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Apex3 v2019.1-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1030 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            114138
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.204
_diffrn_reflns_theta_min         2.494
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    3.368
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5978
_exptl_absorpt_correction_type   multi-scan
_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            black
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_description       rod
_exptl_crystal_F_000             1266
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0024(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 2018)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         17310
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0338P)^2^+1.6773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12660
_reflns_number_total             17310
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cp04891g2.cif
_cod_data_source_block           RS154A_0m
_cod_depositor_comments
'Adding full bibliography for 7241361--7241370.cif.'
_cod_database_code               7241364
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.412
_shelx_estimated_absorpt_t_max   0.798
_shelx_res_checksum              85481
_shelx_hkl_checksum              78725