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_7063749
_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         'C52 H60 Cu2 N8 P2, C H2 Cl2, H2 O'
_chemical_formula_sum            'C53 H64 Cl2 Cu2 N8 O P2'
_chemical_formula_weight         1089.04
_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   mixed
_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                 103.115(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0760(7)
_cell_length_b                   18.0781(10)
_cell_length_c                   24.0237(13)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      72.1
_cell_measurement_theta_min      3.0
_cell_volume                     5530.8(5)
_computing_cell_refinement       'APEX3 (Bruker AXS Inc., 2016)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2016)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0624
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            142300
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.227
_diffrn_reflns_theta_min         3.089
_diffrn_source                   'INCOATEC microfocus sealed tube'
_exptl_absorpt_coefficient_mu    2.725
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.00118(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         10899
_refine_ls_number_restraints     606
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0676P)^2^+2.2496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1163
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10228
_reflns_number_total             10899
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj01056j2.cif
_cod_data_source_block           sb1447_hy
_cod_depositor_comments
'Adding full bibliography for 7063748--7063752.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7063749
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.561
_shelx_estimated_absorpt_t_max   0.736
_shelx_res_checksum              79357
_shelx_hkl_checksum              81567