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_7060574
_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            'C40.5 H34.5 Cu N27.5 O7.5'
_chemical_formula_weight         1089.99
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   mixed
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_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-03-30 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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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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_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9914
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_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_type           MoK\a
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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.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       prism
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_exptl_crystal_size_mid          0.200
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_refine_ls_number_reflns         4183
_refine_ls_number_restraints     1
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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^)+(0.0871P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1608
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2962
_reflns_number_total             4183
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj00909e2.cif
_cod_data_source_block           str_6
_cod_depositor_comments
'Adding full bibliography for 7060567--7060574.cif.'
_cod_original_cell_volume        2326.12(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C40.50 H34.50 Cu N27.50 O7.50'
_cod_database_code               7060574
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.830
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_shelx_res_checksum              76569