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_4128735
_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_sum            'C48 H56 Cl6 N8 O6'
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_atom_sites_solution_secondary   difmap
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;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev924 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
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_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
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_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
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_diffrn_reflns_Laue_measured_fraction_max 0.903
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_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_point_group_measured_fraction_full 0.971
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_exptl_absorpt_coefficient_mu    0.393
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_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
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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^)+(0.0370P)^2^+1.2505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1026
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_reflns_number_gt                3995
_reflns_number_total             5717
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           RS62_2_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4128735
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.884
_shelx_estimated_absorpt_t_max   0.977
_shelx_res_checksum              93142
_shelx_hkl_checksum              25121