The role of charge in 1,2,3-triazol(ium)-based halogen bonding activators.
Dreger, Alexander; Engelage, Elric; Mallick, Bert; Beer, Paul D.; Huber, Stefan M.; Chemical communications (Cambridge, England) 54 (2018) 4013–4016; doi:10.1039/c8cc00527c

data_1549187
_publ_section_title
;
 The role of charge in 1,2,3-triazol(ium)-based halogen bonding
 activators.
;
_journal_issue                   32
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4013
_journal_page_last               4016
_journal_paper_doi               10.1039/c8cc00527c
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C31 H34 I2 N7, C2 H3 N, Br'
_chemical_formula_sum            'C33 H37 Br I2 N8'
_chemical_formula_weight         879.11
_chemical_name_systematic
'3,5-bis(1-benzyl-5-iodo-1H-1,2,3-triazol-4-yl)-1-octylpyridin-1-ium bromide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   mixed
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;
2018-01-17 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
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;
[X-Red (Stoe & Cie, 2001) and X-Shape (Stoe & Cie, 1999)]
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0394P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1549186--1549187.cif.
;
_cod_database_code               1549187
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              9955