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#$Date: 2024-07-05 19:42:53 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293114 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/57/7715713.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_7715713
loop_
_publ_author_name
'Levina, Aviva'
'Wardhani, Kartika'
'Stephens, Liam J.'
'Werrett, Melissa V.'
'Caporale, Chiara'
'Dallerba, Elena'
'Blair, Victoria L.'
'Massi, Massimiliano'
'Lay, Peter A.'
'Andrews, Philip C.'
_publ_section_title
;
 Neutral rhenium(I) tricarbonyl complexes with sulfur-donor ligands:
 anti-proliferative activity and cellular localization.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7866
_journal_page_last               7879
_journal_paper_doi               10.1039/d4dt00149d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C20 H17 N2 O5 Re S'
_chemical_formula_sum            'C20 H17 N2 O5 Re S'
_chemical_formula_weight         583.61
_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     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-28 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.4170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.38600(10)
_cell_length_b                   20.3549(2)
_cell_length_c                   15.3475(2)
_cell_measurement_reflns_used    17421
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      77.0190
_cell_measurement_theta_min      5.1960
_cell_volume                     1962.08(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39801
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.184
_diffrn_reflns_theta_min         3.646
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    13.424
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_description       needle
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.202
_refine_diff_density_min         -1.526
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0492
_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/[σ²(Fo²)+(0.0633P)²+13.8310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1298
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3887
_reflns_number_total             4137
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00149d2.cif
_cod_data_source_block           MX88_20
_cod_depositor_comments
'Adding full bibliography for 7715710--7715713.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7715713
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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
Re1 Re 0.02860(4) 0.46090(2) 0.79236(2) 0.02447(13) Uani 1 1 d . . . . .
S1 S 0.1552(3) 0.48480(9) 0.65225(11) 0.0327(4) Uani 1 1 d . . . . .
O1 O -0.3297(8) 0.3661(3) 0.7125(4) 0.0378(12) Uani 1 1 d . . . . .
O2 O 0.3340(8) 0.3451(3) 0.8402(4) 0.0369(12) Uani 1 1 d . . . . .
O3 O -0.1296(8) 0.4355(3) 0.9666(3) 0.0319(10) Uani 1 1 d . . . . .
O4 O 0.1843(11) 0.2770(3) 0.5220(5) 0.0544(16) Uani 1 1 d . . . . .
O5 O -0.1465(11) 0.2945(3) 0.4500(5) 0.0583(17) Uani 1 1 d . . . . .
N1 N -0.1389(9) 0.5533(3) 0.7593(4) 0.0262(11) Uani 1 1 d . . . . .
N2 N 0.2558(9) 0.5366(3) 0.8476(4) 0.0243(11) Uani 1 1 d . . . . .
C1 C 0.2030(16) 0.4088(5) 0.5927(6) 0.048(2) Uani 1 1 d . . . . .
H1 H 0.270952 0.375724 0.637129 0.058 Uiso 1 1 calc R U . . .
C2 C 0.0029(14) 0.3796(4) 0.5413(6) 0.0456(19) Uani 1 1 d . . . . .
H2A H -0.052456 0.408807 0.490828 0.055 Uiso 1 1 calc R U . . .
H2B H -0.105414 0.377548 0.579941 0.055 Uiso 1 1 calc R U . . .
C3 C 0.0336(15) 0.3118(4) 0.5065(6) 0.0437(19) Uani 1 1 d . . . . .
C4 C -0.1431(19) 0.2283(5) 0.4183(7) 0.062(3) Uani 1 1 d . . . . .
H4A H -0.026249 0.223289 0.385261 0.093 Uiso 1 1 calc R U . . .
H4B H -0.278583 0.218472 0.379261 0.093 Uiso 1 1 calc R U . . .
H4C H -0.121973 0.197912 0.468644 0.093 Uiso 1 1 calc R U . . .
C5 C 0.3602(16) 0.4255(5) 0.5316(6) 0.054(2) Uani 1 1 d . . . . .
H5A H 0.408646 0.384920 0.507226 0.081 Uiso 1 1 calc R U . . .
H5B H 0.482787 0.448849 0.565373 0.081 Uiso 1 1 calc R U . . .
H5C H 0.289804 0.453511 0.483049 0.081 Uiso 1 1 calc R U . . .
C6 C -0.1929(11) 0.4012(4) 0.7396(5) 0.0296(14) Uani 1 1 d . . . . .
C7 C 0.2172(10) 0.3873(3) 0.8210(4) 0.0258(13) Uani 1 1 d . . . . .
C8 C -0.0708(10) 0.4473(3) 0.9031(5) 0.0244(13) Uani 1 1 d . . . . .
C9 C -0.3346(11) 0.5615(4) 0.7127(5) 0.0300(14) Uani 1 1 d . . . . .
H9 H -0.416431 0.523456 0.693642 0.036 Uiso 1 1 calc R U . . .
C10 C -0.4265(12) 0.6235(4) 0.6901(5) 0.0337(15) Uani 1 1 d . . . . .
H10 H -0.565949 0.626717 0.656012 0.040 Uiso 1 1 calc R U . . .
C11 C -0.3130(12) 0.6791(4) 0.7177(5) 0.0363(16) Uani 1 1 d . . . . .
H11 H -0.373007 0.721261 0.703430 0.044 Uiso 1 1 calc R U . . .
C12 C -0.1051(12) 0.6728(4) 0.7677(5) 0.0351(16) Uani 1 1 d . . . . .
C13 C -0.0246(11) 0.6091(3) 0.7857(4) 0.0277(13) Uani 1 1 d . . . . .
C14 C 0.1853(11) 0.6001(3) 0.8348(4) 0.0281(13) Uani 1 1 d . . . . .
C15 C 0.3115(11) 0.6544(3) 0.8670(4) 0.0284(14) Uani 1 1 d . . . . .
C16 C 0.5171(12) 0.6419(4) 0.9151(5) 0.0323(15) Uani 1 1 d . . . . .
H16 H 0.606903 0.677275 0.938650 0.039 Uiso 1 1 calc R U . . .
C17 C 0.5861(11) 0.5788(4) 0.9277(4) 0.0302(14) Uani 1 1 d . . . . .
H17 H 0.724132 0.569800 0.960407 0.036 Uiso 1 1 calc R U . . .
C18 C 0.4524(11) 0.5273(4) 0.8921(4) 0.0268(13) Uani 1 1 d . . . . .
H18 H 0.504650 0.483625 0.900056 0.032 Uiso 1 1 calc R U . . .
C19 C 0.0279(13) 0.7276(4) 0.8005(5) 0.0407(18) Uani 1 1 d . . . . .
H19 H -0.024782 0.770948 0.788787 0.049 Uiso 1 1 calc R U . . .
C20 C 0.2257(13) 0.7189(4) 0.8476(5) 0.0387(17) Uani 1 1 d . . . . .
H20 H 0.309586 0.756169 0.868286 0.046 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0151
0 -1 0 0.0151
-1 0 0 0.0998
1 0 0 0.0828
0 0 1 0.0045
0 0 -1 0.0055
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
C7 Re1 C6 89.2(3) . . ?
C7 Re1 C8 88.8(3) . . ?
C6 Re1 C8 86.9(3) . . ?
C7 Re1 N1 170.8(3) . . ?
C6 Re1 N1 98.9(3) . . ?
C8 Re1 N1 95.9(2) . . ?
C7 Re1 N2 96.7(3) . . ?
C6 Re1 N2 174.1(2) . . ?
C8 Re1 N2 93.4(2) . . ?
N1 Re1 N2 75.2(2) . . ?
C7 Re1 S1 93.57(19) . . ?
C6 Re1 S1 95.1(2) . . ?
C8 Re1 S1 176.87(19) . . ?
N1 Re1 S1 81.48(15) . . ?
N2 Re1 S1 84.28(16) . . ?
C1 S1 Re1 111.9(3) . . ?
C3 O5 C4 113.5(8) . . ?
C9 N1 C13 116.9(6) . . ?
C9 N1 Re1 127.3(5) . . ?
C13 N1 Re1 115.7(5) . . ?
C18 N2 C14 117.6(6) . . ?
C18 N2 Re1 126.8(5) . . ?
C14 N2 Re1 115.6(5) . . ?
C2 C1 C5 110.9(7) . . ?
C2 C1 S1 113.0(7) . . ?
C5 C1 S1 107.6(6) . . ?
C1 C2 C3 113.4(8) . . ?
O4 C3 O5 122.5(8) . . ?
O4 C3 C2 129.1(9) . . ?
O5 C3 C2 108.4(8) . . ?
O1 C6 Re1 176.1(6) . . ?
O2 C7 Re1 177.4(6) . . ?
O3 C8 Re1 175.8(6) . . ?
N1 C9 C10 123.5(7) . . ?
C11 C10 C9 119.4(7) . . ?
C10 C11 C12 119.1(7) . . ?
C13 C12 C11 117.7(7) . . ?
C13 C12 C19 118.4(7) . . ?
C11 C12 C19 123.9(7) . . ?
N1 C13 C12 123.4(7) . . ?
N1 C13 C14 116.7(6) . . ?
C12 C13 C14 119.9(7) . . ?
N2 C14 C15 122.6(6) . . ?
N2 C14 C13 116.7(6) . . ?
C15 C14 C13 120.7(6) . . ?
C14 C15 C16 117.6(6) . . ?
C14 C15 C20 118.3(7) . . ?
C16 C15 C20 124.1(7) . . ?
C17 C16 C15 119.5(7) . . ?
C16 C17 C18 119.5(7) . . ?
N2 C18 C17 123.1(6) . . ?
C20 C19 C12 121.5(8) . . ?
C19 C20 C15 121.2(7) . . ?
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
Re1 C7 1.923(7) . ?
Re1 C6 1.929(7) . ?
Re1 C8 1.938(7) . ?
Re1 N1 2.178(6) . ?
Re1 N2 2.180(5) . ?
Re1 S1 2.4785(18) . ?
S1 C1 1.850(10) . ?
O1 C6 1.147(9) . ?
O2 C7 1.140(8) . ?
O3 C8 1.133(8) . ?
O4 C3 1.184(11) . ?
O5 C3 1.356(11) . ?
O5 C4 1.434(12) . ?
N1 C9 1.333(9) . ?
N1 C13 1.370(9) . ?
N2 C18 1.330(9) . ?
N2 C14 1.371(9) . ?
C1 C2 1.497(13) . ?
C1 C5 1.531(12) . ?
C2 C3 1.505(12) . ?
C9 C10 1.408(10) . ?
C10 C11 1.368(11) . ?
C11 C12 1.414(11) . ?
C12 C13 1.403(10) . ?
C12 C19 1.437(11) . ?
C13 C14 1.426(10) . ?
C14 C15 1.405(10) . ?
C15 C16 1.408(10) . ?
C15 C20 1.432(10) . ?
C16 C17 1.360(11) . ?
C17 C18 1.399(10) . ?
C19 C20 1.349(12) . ?
