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_7241362
_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, C6 H4 S4'
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;
2020-06-22 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;
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;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev988 (H\"ubschle et al., 2011)
;
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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
;
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0821
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           RS142_0m
_cod_depositor_comments
'Adding full bibliography for 7241361--7241370.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
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_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.134
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_shelx_res_checksum              25416
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