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_1575055
_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_absolute_configuration ad
_chemical_formula_sum            'C18 H16 Cl N4 O4 Re S'
_chemical_formula_weight         606.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_cell_angle_alpha                90
_cell_angle_beta                 107.0980(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.8027(3)
_cell_length_b                   14.4708(6)
_cell_length_c                   11.1451(5)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      77.29
_cell_measurement_theta_min      4.15
_cell_volume                     1048.64(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_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 0.996
_diffrn_measurement_device_type  'Bruker D8-Venture Photon III-C14 detector'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24760
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.447
_diffrn_reflns_theta_min         4.150
_diffrn_source                   'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    13.722
_exptl_absorpt_correction_T_max  0.7541
_exptl_absorpt_correction_T_min  0.4653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.461
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details
; 
 Flack x determined using 2003 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.040(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4394
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0257
_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^)+(0.0382P)^2^+1.4576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0652
_reflns_Friedel_coverage         0.897
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                4310
_reflns_number_total             4394
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            'global_CCDC.cif'
_cod_data_source_block           Re_Tapy
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1575055
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.063
_shelx_estimated_absorpt_t_max   0.610
_shelx_res_checksum              11654
_shelx_hkl_checksum              82685