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#$Date: 2024-08-05 22:02:02 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293854 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/60/7716014.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7716014
loop_
_publ_author_name
'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'
_publ_section_title
;
 1,2,3-Triazol-5-ylidene- vs. 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         'C17 H12 Cl N4 O3 Re'
_chemical_formula_sum            'C17 H12 Cl N4 O3 Re'
_chemical_formula_weight         541.97
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_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.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.738(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1110(11)
_cell_length_b                   10.9130(8)
_cell_length_c                   9.7176(7)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      31.19
_cell_measurement_theta_min      3.05
_cell_volume                     1788.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  triumph
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            71992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.647
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.968
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_description       stick
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.015
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         5983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.025
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0137P)²+0.4953P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0524
_reflns_Friedel_coverage         0
_reflns_number_gt                4828
_reflns_number_total             5983
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00922c2.cif
_cod_data_source_block           Re-Tol
_cod_depositor_comments
'Adding full bibliography for 7716011--7716014.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7716014
_shelx_shelxl_version_number     2018/3
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.89724(18) 1.1011(3) 1.0475(3) 0.0311(6) Uani 1 1 d . . . . .
C2 C 0.80001(18) 1.2145(3) 0.8434(3) 0.0331(7) Uani 1 1 d . . . . .
C3 C 0.91448(19) 1.0716(3) 0.7722(3) 0.0305(6) Uani 1 1 d . . . . .
C4 C 0.69946(17) 0.7980(3) 0.5954(3) 0.0301(6) Uani 1 1 d . . . . .
H4 H 0.685517 0.716708 0.566214 0.036 Uiso 1 1 calc R U . . .
C5 C 0.75579(16) 0.8341(3) 0.7052(3) 0.0253(6) Uani 1 1 d . . . . .
C6 C 0.81145(16) 0.7721(3) 0.8135(3) 0.0245(5) Uani 1 1 d . . . . .
C7 C 0.82119(17) 0.6460(3) 0.8205(3) 0.0281(6) Uani 1 1 d . . . . .
H7 H 0.791106 0.594327 0.752612 0.034 Uiso 1 1 calc R U . . .
C8 C 0.87528(18) 0.5967(3) 0.9276(3) 0.0314(6) Uani 1 1 d . . . . .
H8 H 0.883024 0.510523 0.934317 0.038 Uiso 1 1 calc R U . . .
C9 C 0.91824(17) 0.6743(3) 1.0253(3) 0.0303(6) Uani 1 1 d . . . . .
H9 H 0.955565 0.642409 1.10024 0.036 Uiso 1 1 calc R U . . .
C10 C 0.90562(17) 0.7989(3) 1.0114(3) 0.0284(6) Uani 1 1 d . . . . .
H10 H 0.935446 0.851743 1.078177 0.034 Uiso 1 1 calc R U . . .
C11 C 0.60608(18) 0.9240(3) 0.4192(3) 0.0302(6) Uani 1 1 d . . . . .
C12 C 0.62256(19) 1.0034(3) 0.3149(3) 0.0367(7) Uani 1 1 d . . . . .
H12 H 0.673739 1.038651 0.320013 0.044 Uiso 1 1 calc R U . . .
C13 C 0.5630(2) 1.0296(3) 0.2042(4) 0.0440(9) Uani 1 1 d . . . . .
H13 H 0.572952 1.082572 0.131547 0.053 Uiso 1 1 calc R U . . .
C14 C 0.4887(2) 0.9781(4) 0.1997(4) 0.0438(9) Uani 1 1 d . . . . .
H14 H 0.44754 0.997748 0.124381 0.053 Uiso 1 1 calc R U . . .
C15 C 0.4731(2) 0.8991(3) 0.3018(4) 0.0414(8) Uani 1 1 d . . . . .
H15 H 0.421814 0.864073 0.295021 0.05 Uiso 1 1 calc R U . . .
C16 C 0.53237(18) 0.8692(3) 0.4167(3) 0.0335(7) Uani 1 1 d . . . . .
C17 C 0.5141(2) 0.7878(3) 0.5283(4) 0.0451(8) Uani 1 1 d . . . . .
H17A H 0.537348 0.706794 0.518665 0.068 Uiso 1 1 calc R U . . .
H17B H 0.456487 0.779917 0.520754 0.068 Uiso 1 1 calc R U . . .
H17C H 0.536358 0.822523 0.619498 0.068 Uiso 1 1 calc R U . . .
Cl1 Cl 0.71690(4) 1.00763(8) 1.00056(8) 0.03363(16) Uani 1 1 d . . . . .
N1 N 0.75477(14) 0.9594(2) 0.7081(2) 0.0248(5) Uani 1 1 d . . . . .
N2 N 0.70177(14) 1.0038(2) 0.6068(2) 0.0280(5) Uani 1 1 d . . . . .
N3 N 0.66808(14) 0.9035(2) 0.5378(2) 0.0285(5) Uani 1 1 d . . . . .
N4 N 0.85285(13) 0.8498(2) 0.9072(2) 0.0225(4) Uani 1 1 d . . . . .
O1 O 0.93684(14) 1.1311(2) 1.1494(2) 0.0478(6) Uani 1 1 d . . . . .
O2 O 0.78438(16) 1.3158(2) 0.8237(3) 0.0549(7) Uani 1 1 d . . . . .
O3 O 0.96159(14) 1.0886(2) 0.7088(3) 0.0426(6) Uani 1 1 d . . . . .
Re1 Re 0.83044(2) 1.04705(2) 0.87940(2) 0.02380(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Re1 178.5(3) . . ?
O2 C2 Re1 177.7(3) . . ?
O3 C3 Re1 177.9(3) . . ?
N3 C4 C5 104.8(3) . . ?
N3 C4 H4 127.6 . . ?
C5 C4 H4 127.6 . . ?
N1 C5 C4 107.1(2) . . ?
N1 C5 C6 117.2(2) . . ?
C4 C5 C6 135.6(3) . . ?
N4 C6 C7 123.0(3) . . ?
N4 C6 C5 113.4(3) . . ?
C7 C6 C5 123.6(3) . . ?
C8 C7 C6 118.9(3) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 119.2(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 118.6(3) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N4 C10 C9 123.4(3) . . ?
N4 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C16 C11 C12 123.1(3) . . ?
C16 C11 N3 119.2(3) . . ?
C12 C11 N3 117.6(3) . . ?
C13 C12 C11 118.7(3) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C14 119.6(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 121.0(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C11 C16 C15 116.1(3) . . ?
C11 C16 C17 123.4(3) . . ?
C15 C16 C17 120.5(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 N1 C5 111.3(2) . . ?
N2 N1 Re1 131.67(19) . . ?
C5 N1 Re1 116.88(18) . . ?
N1 N2 N3 104.7(2) . . ?
C4 N3 N2 112.1(2) . . ?
C4 N3 C11 130.5(3) . . ?
N2 N3 C11 117.4(2) . . ?
C6 N4 C10 116.9(2) . . ?
C6 N4 Re1 118.09(18) . . ?
C10 N4 Re1 125.05(19) . . ?
C2 Re1 C1 88.08(13) . . ?
C2 Re1 C3 88.47(13) . . ?
C1 Re1 C3 91.46(13) . . ?
C2 Re1 N1 99.97(11) . . ?
C1 Re1 N1 170.94(11) . . ?
C3 Re1 N1 92.87(11) . . ?
C2 Re1 N4 173.79(11) . . ?
C1 Re1 N4 97.47(11) . . ?
C3 Re1 N4 94.13(10) . . ?
N1 Re1 N4 74.29(8) . . ?
C2 Re1 Cl1 92.39(10) . . ?
C1 Re1 Cl1 92.92(9) . . ?
C3 Re1 Cl1 175.55(9) . . ?
N1 Re1 Cl1 82.68(7) . . ?
N4 Re1 Cl1 84.59(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.149(4) . ?
C1 Re1 1.921(3) . ?
C2 O2 1.146(4) . ?
C2 Re1 1.916(3) . ?
C3 O3 1.110(4) . ?
C3 Re1 1.932(3) . ?
C4 N3 1.351(4) . ?
C4 C5 1.369(4) . ?
C4 H4 0.95 . ?
C5 N1 1.367(3) . ?
C5 C6 1.461(4) . ?
C6 N4 1.354(3) . ?
C6 C7 1.387(4) . ?
C7 C8 1.380(4) . ?
C7 H7 0.95 . ?
C8 C9 1.387(4) . ?
C8 H8 0.95 . ?
C9 C10 1.379(4) . ?
C9 H9 0.95 . ?
C10 N4 1.356(3) . ?
C10 H10 0.95 . ?
C11 C16 1.393(4) . ?
C11 C12 1.398(5) . ?
C11 N3 1.446(4) . ?
C12 C13 1.381(4) . ?
C12 H12 0.95 . ?
C13 C14 1.384(5) . ?
C13 H13 0.95 . ?
C14 C15 1.373(5) . ?
C14 H14 0.95 . ?
C15 C16 1.414(4) . ?
C15 H15 0.95 . ?
C16 C17 1.475(5) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
Cl1 Re1 2.4738(8) . ?
N1 N2 1.313(3) . ?
N1 Re1 2.152(2) . ?
N2 N3 1.360(3) . ?
N4 Re1 2.195(2) . ?
