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_7241363
_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         '2(C32 H12 B F24), 2(C10 H12 Se4), C H2 Cl2'
_chemical_formula_sum            'C85 H50 B2 Cl2 F48 Se8'
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_space_group_name_Hall           '-P 1'
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_audit_update_record
;
2020-06-22 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                93.003(2)
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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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_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            brown
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_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.480
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_refine_diff_density_min         -2.150
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.0014(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)'
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_refine_ls_number_reflns         24005
_refine_ls_number_restraints     1789
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0620
_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^)+(0.0615P)^2^+5.1308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1867
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14691
_reflns_number_total             24005
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cp04891g2.cif
_cod_data_source_block           RS154B_0m
_cod_depositor_comments
'Adding full bibliography for 7241361--7241370.cif.'
_cod_database_code               7241363
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.308
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_shelx_res_checksum              61553
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