Structural preferences in strong anion–π and halogen-bonded complexes: π- and σ-holes vs. frontier orbitals interaction
Grounds, Olivia; Zeller, Matthias; Rosokha, Sergiy V.; New Journal of Chemistry 42 (2018) 10572–; doi:10.1039/C7NJ04843B

data_7057042
_publ_section_title
;
 Structural preferences in strong anion--\p and halogen-bonded complexes:
 \p- and \s-holes vs. frontier orbitals interaction
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10572
_journal_paper_doi               10.1039/C7NJ04843B
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         '4(C8 N6), C12 H28 N, C H2 Cl2, Cl'
_chemical_formula_sum            'C45 H30 Cl3 N25'
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;
2017-11-10 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;
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;  
SHELXL-2017/1 (Sheldrick, 2015, 2016), 
SHELXLE Rev714 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
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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_abs_structure_details
;
 Flack x determined using 2197 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(13)
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
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_refine_ls_number_reflns         6294
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0549
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_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^)+(0.0532P)^2^+0.5414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1006
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                5191
_reflns_number_total             6294
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj04843b2.cif
_cod_data_source_block           RS_17_0m
_cod_depositor_comments
'Adding full bibliography for 7057037--7057043.cif.'
_cod_original_cell_volume        2618.4(3)
_cod_database_code               7057042
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_shelx_estimated_absorpt_t_min   0.902
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