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_7249078
_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_formula_moiety         'C12 H28 N, C6 N4, N O3'
_chemical_formula_sum            'C18 H28 N6 O3'
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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_theta_full        25.242
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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            red
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_refine_diff_density_max         0.519
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_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+0.1985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5437
_reflns_number_total             8059
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cp02573c2.cif
_cod_data_source_block           RS217_0m
_cod_depositor_comments
'Adding full bibliography for 7249077--7249082.cif.'
_cod_database_code               7249078
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.978
_shelx_res_checksum              96628