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_1575058
_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 Cl N4 O3 Re'
_chemical_formula_weight         555.98
_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                88.7470(10)
_cell_angle_beta                 88.4940(10)
_cell_angle_gamma                79.6560(10)
_cell_formula_units_Z            4
_cell_length_a                   9.3125(4)
_cell_length_b                   12.2753(5)
_cell_length_c                   16.5599(6)
_cell_measurement_reflns_used    9625
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.22
_cell_volume                     1861.33(13)
_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 0.990
_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  0.0751
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            60807
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.540
_diffrn_reflns_theta_min         1.687
_diffrn_source                   'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    6.698
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_description       plate
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         9383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0129P)^2^+2.2253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0547
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6911
_reflns_number_total             9383
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            'global_CCDC.cif'
_cod_data_source_block           Re_T_Pyta_1_2_3_Et
_cod_database_code               1575058
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.616
_shelx_estimated_absorpt_t_max   0.731
_shelx_res_checksum              55296
_shelx_hkl_checksum              32914