Regulation of π⋯π stacking interactions between triimidazole luminophores and comprehensive emission quenching by coordination to Cu(ii)
Melnic, Elena; Kravtsov, Victor Ch.; Lucenti, Elena; Cariati, Elena; Forni, Alessandra; Siminel, Nikita; Fonari, Marina S.; New Journal of Chemistry 45 (2021) 9040–9052; doi:10.1039/D1NJ00909E

data_7060568
_publ_section_title
;
 Regulation of \p&#x22EF;\p stacking interactions between triimidazole
 luminophores and comprehensive emission quenching by coordination to
 Cu(ii)
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9040
_journal_page_last               9052
_journal_paper_doi               10.1039/D1NJ00909E
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C51 H60 Cu6 N18 O27'
_chemical_formula_weight         1738.41
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_space_group_name_Hall           'P 1'
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_audit_update_record
;
2021-03-30 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_description       prism
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.080
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
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_refine_ls_abs_structure_Flack   0.46(6)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7847
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_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.0841
_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^)+(0.0418P)^2^+0.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1840
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3782
_reflns_number_total             7847
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj00909e2.cif
_cod_data_source_block           str_3
_cod_depositor_comments
'Adding full bibliography for 7060567--7060574.cif.'
_cod_database_code               7060568
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.670
_shelx_estimated_absorpt_t_max   0.925
_shelx_res_checksum              19585