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_7241369
_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         'C H6 B11 Br6, C10 H12 S4'
_chemical_formula_sum            'C11 H18 B11 Br6 S4'
_chemical_formula_weight         876.86
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_space_group_name_Hall           '-P 2ybc'
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;
2020-06-22 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    150(2)
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;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1030 (H\"ubschle et al., 2011)
;
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;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
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_diffrn_reflns_limit_h_min       -10
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_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
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_exptl_crystal_size_mid          0.200
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_refine_diff_density_max         1.298
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.00064(6)
_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   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         10617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0193P)^2^+1.8418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0508
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8362
_reflns_number_total             10617
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cp04891g2.cif
_cod_data_source_block           RS156_0m
_cod_depositor_comments
'Adding full bibliography for 7241361--7241370.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7241369
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.243
_shelx_estimated_absorpt_t_max   0.347
_shelx_res_checksum              23067
_shelx_hkl_checksum              96733