1,2,3-Triazol-5-ylidene- <i>vs.</i> 1,2,3-triazole-based tricarbonylrhenium(I) complexes: influence of a mesoionic carbene ligand on the electronic and biological properties.
Vanucci-Bacqué, Corinne; Wolff, Mariusz; Delavaux-Nicot, Béatrice; Abdallah, Abanoub Mosaad; Mallet-Ladeira, Sonia; Serpentini, Charles-Louis; Bedos-Belval, Florence; Fong, Kar Wai; Ng, Xiao Ying; Low, May Lee; Benoist, Eric; Fery-Forgues, Suzanne; Dalton transactions (Cambridge, England : 2003) 53 (2024) 11276–11294; doi:10.1039/d4dt00922c

data_7716012
_publ_section_title
;
 1,2,3-Triazol-5-ylidene- <i>vs.</i> 1,2,3-triazole-based
 tricarbonylrhenium(I) complexes: influence of a mesoionic carbene ligand
 on the electronic and biological properties.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11276
_journal_page_last               11294
_journal_paper_doi               10.1039/d4dt00922c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C18 H14 Cl N4 O3 Re'
_chemical_formula_sum            'C18 H14 Cl N4 O3 Re'
_chemical_formula_weight         555.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-01-23 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.1447(17)
_cell_angle_gamma                90
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_cell_length_b                   8.7846(4)
_cell_length_c                   15.9309(7)
_cell_measurement_reflns_used    9749
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.56
_cell_volume                     1831.08(14)
_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'
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_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8-Venture Photon III-C14 detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57189
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_min         3.096
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.809
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0168
_refine_ls_R_factor_gt           0.0145
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0103P)^2^+2.0352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0311
_refine_ls_wR_factor_ref         0.0319
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4131
_reflns_number_total             4531
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00922c2.cif
_cod_data_source_block           Re-T-Tol
_cod_depositor_comments
'Adding full bibliography for 7716011--7716014.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7716012
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.409
_shelx_estimated_absorpt_t_max   0.495
_exptl_absorpt_special_details
;
SADABS-2016/2 Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.

;
_shelx_res_checksum              9994