Blue to yellow-emitting neutral Cu(i) complexes with μ-bridging 1,2,4-triazole: synthesis, photophysical characterization and DFT calculations
Ferraro, Valentina; Gan, Xuemin; Rehak, Florian R.; Ralle, Philipp; Nieger, Martin; Steffen, Andreas; Klopper, Wim; Bräse, Stefan; New Journal of Chemistry 49 (2025) 12468–12475; doi:10.1039/D5NJ01056J

data_7063751
_publ_section_title
;
 Blue to yellow-emitting neutral Cu(i) complexes with \m-bridging
 1,2,4-triazole: synthesis, photophysical characterization and DFT
 calculations
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12468
_journal_page_last               12475
_journal_paper_doi               10.1039/D5NJ01056J
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C48 H48 Cu2 N8 P2'
_chemical_formula_sum            'C48 H48 Cu2 N8 P2'
_chemical_formula_weight         925.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-08-27 deposited with the CCDC.	2025-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.156(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0042(2)
_cell_length_b                   16.6493(3)
_cell_length_c                   13.2435(2)
_cell_measurement_reflns_used    9445
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      72.1
_cell_measurement_theta_min      4.3
_cell_volume                     2171.31(7)
_computing_cell_refinement       'APEX3 (Bruker AXS Inc., 2019)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2019)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2019)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE with PhotonII CPAD detector'
_diffrn_measurement_method       'rotation in \f and \w, 1\%, shutterless'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            46875
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.170
_diffrn_reflns_theta_min         4.307
_diffrn_source                   'INCOATEC microfocus sealed tube'
_exptl_absorpt_coefficient_mu    2.250
_exptl_absorpt_correction_T_max  0.9154
_exptl_absorpt_correction_T_min  0.6613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       blocks
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+0.7239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4145
_reflns_number_total             4276
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj01056j2.cif
_cod_data_source_block           sb1449_hy
_cod_depositor_comments
'Adding full bibliography for 7063748--7063752.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7063751
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.687
_shelx_estimated_absorpt_t_max   0.877
_shelx_res_checksum              41513
_shelx_hkl_checksum              18984