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_7716011
_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_absolute_configuration ad
_chemical_formula_moiety         'C17 H12 Cl N4 O3 Re'
_chemical_formula_sum            'C17 H12 Cl N4 O3 Re'
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_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
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_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
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_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-01-23 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
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_cell_length_b                   8.5760(4)
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_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      33.16
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_cell_volume                     855.83(7)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
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_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
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_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'microfocus sealed tube'
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_diffrn_reflns_av_R_equivalents  0.0299
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27075
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.19
_diffrn_reflns_theta_min         2.375
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
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_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.422
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.08
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.014(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5797
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_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0166
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+0.2362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0374
_refine_ls_wR_factor_ref         0.0377
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    0.87
_reflns_Friedel_fraction_max     0.768
_reflns_number_gt                5592
_reflns_number_total             5797
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00922c2.cif
_cod_data_source_block           Re-T-Phe
_cod_depositor_comments
'Adding full bibliography for 7716011--7716014.cif.'
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               7716011
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              64919