Influence of Ligand Isomerism on the Photophysical Properties of AIPE-Active Rhenium(I) Complexes: Investigations with a 2-(1,2,3-Triazol-1-yl)pyridine (Tapy)-Based Complex and Its Triazolylidene Derivatives
Abdallah, Abanoub Mosaad; Wolff, Mariusz; Leygue, Nadine; Deleuzière, Maëlle; Saffon-Merceron, Nathalie; Serpentini, Charles-Louis; Benoist, Eric; Fery-Forgues, Suzanne; Molecules 30 (2025) 2776–; doi:10.3390/molecules30132776

data_1575056
_publ_section_title
;
 Influence of Ligand Isomerism on the Photophysical Properties of
 AIPE-Active Rhenium(I) Complexes: Investigations with a
 2-(1,2,3-Triazol-1-yl)pyridine (Tapy)-Based Complex and Its
 Triazolylidene Derivatives
;
_journal_issue                   13
_journal_name_full               Molecules
_journal_page_first              2776
_journal_paper_doi               10.3390/molecules30132776
_journal_volume                  30
_journal_year                    2025
_chemical_formula_sum            'C18 H14 Cl3 N4 O3 Re'
_chemical_formula_weight         626.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/2
_cell_angle_alpha                89.6778(16)
_cell_angle_beta                 79.3892(14)
_cell_angle_gamma                75.9949(14)
_cell_formula_units_Z            2
_cell_length_a                   7.9671(4)
_cell_length_b                   11.1386(6)
_cell_length_c                   12.6625(7)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.58
_cell_measurement_theta_min      2.45
_cell_volume                     1070.76(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37881
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.669
_diffrn_reflns_theta_min         2.548
_diffrn_source                   'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    6.075
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         5431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0151
_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^)+(0.0133P)^2^+0.7491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0346
_refine_ls_wR_factor_ref         0.0354
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5136
_reflns_number_total             5431
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            'global_CCDC.cif'
_cod_data_source_block           Re_T_Tapy_Me
_cod_database_code               1575056
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.376
_shelx_estimated_absorpt_t_max   0.793
_shelx_res_checksum              55230
_shelx_hkl_checksum              47848