Halogen-bond driven self-assembly of triangular macrocycles
Szell, Patrick M. J.; Siiskonen, Antti; Catalano, Luca; Cavallo, Gabriella; Terraneo, Giancarlo; Priimagi, Arri; Bryce, David L.; Metrangolo, Pierangelo; New Journal of Chemistry 42 (2018) 10467–; doi:10.1039/C8NJ00759D

data_7057096
_publ_section_title
;
 Halogen-bond driven self-assembly of triangular macrocycles
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10467
_journal_paper_doi               10.1039/C8NJ00759D
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C6 H5 I N2'
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_space_group_name_Hall           'C 2y'
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_audit_update_record
;
2018-02-27 deposited with the CCDC.
2018-03-02 downloaded from the CCDC.
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_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXL
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SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_diffrn_ambient_temperature      103(2)
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'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
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;
 Flack x determined using 4061 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(14)
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0244P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.0713
_reflns_Friedel_coverage         0.795
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_reflns_number_gt                11943
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00759d2.cif
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_cod_depositor_comments
'Adding full bibliography for 7057094--7057097.cif.'
_cod_original_cell_volume        4559.2(12)
_cod_database_code               7057096
_shelx_shelxl_version_number     2016/6
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