Anion-π interaction with alkenes: persistent complexes <i>vs.</i> irreversible reactions of anions with tetracyanoethylene.
Odubo, Favour E.; Muthuramesh, Snehashree; Zeller, Matthias; Rosokha, Sergiy V.; Physical chemistry chemical physics : PCCP 26 (2024) 21030–21039; doi:10.1039/d4cp02573c

data_7249079
_publ_section_title
;
 Anion-&#x3c0; interaction with alkenes: persistent complexes <i>vs.</i>
 irreversible reactions of anions with tetracyanoethylene.
;
_journal_issue                   31
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              21030
_journal_page_last               21039
_journal_paper_doi               10.1039/d4cp02573c
_journal_volume                  26
_journal_year                    2024
_chemical_absolute_configuration ukn
_chemical_formula_moiety         '2(C12 H28 N), C6 N4, 2(Cl O4)'
_chemical_formula_sum            'C30 H56 Cl2 N6 O8'
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_space_group_name_Hall           'P -4 2n'
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_audit_update_record
;
2024-05-05 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
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;  
SHELXL-2019/2 (Sheldrick, 2015a, 2019), 
SHELXLE Rev1541 (H\"ubschle et al., 2011)
;
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'PhotonII charge-integrating pixel array (CPAD)'
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_diffrn_measurement_device       'three circle diffractometer'
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_source                   'fine focus sealed tube X-ray source'
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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            colourless
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_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.450
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_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(12)
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0448
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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^)+(0.0822P)^2^+0.1832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1360
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3090
_reflns_number_total             3696
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cp02573c2.cif
_cod_data_source_block           RS218A_0m
_cod_depositor_comments
'Adding full bibliography for 7249077--7249082.cif.'
_cod_database_code               7249079
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.908
_shelx_estimated_absorpt_t_max   0.914
_shelx_res_checksum              90600