Anion-π Complexes of Halides with p-Benzoquinones: Structures, Thermodynamics, and Criteria of Charge Transfer to Electron Transfer Transition.
Kepler, Slade; Zeller, Matthias; Rosokha, Sergiy V.; Journal of the American Chemical Society 141 (2019) 9338–9348; doi:10.1021/jacs.9b03277

data_4128733
_publ_section_title
;
 Anion-\p Complexes of Halides with p-Benzoquinones: Structures,
 Thermodynamics, and Criteria of Charge Transfer to Electron Transfer
 Transition.
;
_journal_issue                   23
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9338
_journal_page_last               9348
_journal_paper_doi               10.1021/jacs.9b03277
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C12 H28 N, C6 F4 O2, I'
_chemical_formula_sum            'C18 H28 F4 I N O2'
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_atom_sites_solution_secondary   difmap
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;  
SHELXL-2018/1 (Sheldrick, 2015, 2018), 
SHELXLE Rev882 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
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_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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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
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+0.4521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                4598
_reflns_number_total             5800
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           RS53_0m
_cod_database_code               4128733
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.717
_shelx_estimated_absorpt_t_max   0.955
_shelx_res_checksum              80135
_shelx_hkl_checksum              4598