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#$Date: 2026-04-05 14:10:37 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305383 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/03/7720392.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_7720392
loop_
_publ_author_name
'Doliner, Tobias A.'
'Hartmann, Peter E.'
'Oberwinkler, Gernot'
'Belaj, Ferdinand'
'Dupé, Antoine'
'Boese, A. Daniel'
'Schachner, Jörg A'
_publ_section_title
;
 A di-nuclear μ-oxido rhenium(VI) complex: from deep purple to
 catalytic applications.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4547
_journal_page_last               4559
_journal_paper_doi               10.1039/d6dt00039h
_journal_volume                  55
_journal_year                    2026
_chemical_compound_source        'synthetical product'
_chemical_formula_moiety         'C4 H12 Cl3 O Re S2'
_chemical_formula_sum            'C4 H12 Cl3 O Re S2'
_chemical_formula_weight         432.81
_chemical_name_common
' trichloro-bis(dimethyl sulfide)-oxo-rhenium(V)'
_chemical_name_systematic
' trichloro-bis(dimethyl sulfide)-oxo-rhenium(V)'
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual edited SHELXL-2014/6.cif file'
_audit_update_record
;
2019-05-03 deposited with the CCDC.	2026-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.407(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8683(5)
_cell_length_b                   12.6536(8)
_cell_length_c                   12.0886(7)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      45.80
_cell_measurement_theta_min      2.36
_cell_volume                     1170.77(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'modified ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54046
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        40.00
_diffrn_reflns_theta_max         40.00
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    11.372
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.455
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.984
_refine_diff_density_min         -2.084
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         7253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0191P)²+2.1458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0694
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6499
_reflns_number_total             7253
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00039h2.cif
_cod_data_source_block           JS79E
_cod_depositor_comments
'Adding full bibliography for 7720387--7720392.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7720392
_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.
;
_shelx_estimated_absorpt_t_min   0.156
_shelx_estimated_absorpt_t_max   0.320
_shelxl_version_number           2014/6
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 0.69679(2) 0.78282(2) 0.71849(2) 0.00958(3) Uani 1 1 d . . . . .
O1 O 0.5935(3) 0.70935(14) 0.79764(16) 0.0154(3) Uani 1 1 d . . . . .
Cl1 Cl 0.59190(9) 0.95323(5) 0.74904(5) 0.01897(11) Uani 1 1 d . . . . .
Cl2 Cl 0.96101(8) 0.82554(5) 0.84885(5) 0.01760(10) Uani 1 1 d . . . . .
Cl3 Cl 0.80188(8) 0.85064(5) 0.56085(4) 0.01443(9) Uani 1 1 d . . . . .
S1 S 0.85996(8) 0.62952(5) 0.67715(5) 0.01322(9) Uani 1 1 d . . . . .
C11 C 0.8783(4) 0.5453(2) 0.7998(2) 0.0179(4) Uani 1 1 d . . . . .
H111 H 0.7615 0.5229 0.8057 0.030(7) Uiso 1 1 calc R U . . .
H112 H 0.9350 0.5843 0.8685 0.030(7) Uiso 1 1 calc R U . . .
H113 H 0.9484 0.4830 0.7917 0.030(7) Uiso 1 1 calc R U . . .
C12 C 0.7252(4) 0.5478(2) 0.5687(2) 0.0212(5) Uani 1 1 d . . . . .
H121 H 0.7864 0.4815 0.5619 0.034(7) Uiso 1 1 calc R U . . .
H122 H 0.7013 0.5852 0.4958 0.034(7) Uiso 1 1 calc R U . . .
H123 H 0.6147 0.5323 0.5897 0.034(7) Uiso 1 1 calc R U . . .
S2 S 0.43567(8) 0.74860(5) 0.55991(5) 0.01345(9) Uani 1 1 d . . . . .
C21 C 0.3631(4) 0.8696(2) 0.4852(2) 0.0187(4) Uani 1 1 d . . . . .
H211 H 0.2536 0.8568 0.4289 0.030(7) Uiso 1 1 calc R U . . .
H212 H 0.4523 0.8945 0.4467 0.030(7) Uiso 1 1 calc R U . . .
H213 H 0.3439 0.9232 0.5395 0.030(7) Uiso 1 1 calc R U . . .
C22 C 0.2596(4) 0.7301(3) 0.6309(3) 0.0243(5) Uani 1 1 d . . . . .
H221 H 0.2638 0.7860 0.6875 0.028(7) Uiso 1 1 calc R U . . .
H222 H 0.2720 0.6611 0.6687 0.028(7) Uiso 1 1 calc R U . . .
H223 H 0.1475 0.7331 0.5749 0.028(7) 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 0.0033 0.0016 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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 Re1 Cl2 102.40(7) . . ?
O1 Re1 Cl1 100.58(7) . . ?
Cl2 Re1 Cl1 88.41(2) . . ?
O1 Re1 Cl3 162.38(7) . . ?
Cl2 Re1 Cl3 92.05(2) . . ?
Cl1 Re1 Cl3 89.71(2) . . ?
O1 Re1 S1 91.37(7) . . ?
Cl2 Re1 S1 83.98(2) . . ?
Cl1 Re1 S1 166.99(2) . . ?
Cl3 Re1 S1 80.06(2) . . ?
O1 Re1 S2 85.44(7) . . ?
Cl2 Re1 S2 172.07(2) . . ?
Cl1 Re1 S2 91.33(2) . . ?
Cl3 Re1 S2 80.02(2) . . ?
S1 Re1 S2 94.76(2) . . ?
C11 S1 C12 100.34(13) . . ?
C11 S1 Re1 104.28(9) . . ?
C12 S1 Re1 110.80(10) . . ?
S1 C11 H111 109.5 . . ?
S1 C11 H112 109.5 . . ?
H111 C11 H112 109.5 . . ?
S1 C11 H113 109.5 . . ?
H111 C11 H113 109.5 . . ?
H112 C11 H113 109.5 . . ?
S1 C12 H121 109.5 . . ?
S1 C12 H122 109.5 . . ?
H121 C12 H122 109.5 . . ?
S1 C12 H123 109.5 . . ?
H121 C12 H123 109.5 . . ?
H122 C12 H123 109.5 . . ?
C21 S2 C22 99.18(14) . . ?
C21 S2 Re1 110.22(9) . . ?
C22 S2 Re1 104.04(11) . . ?
S2 C21 H211 109.5 . . ?
S2 C21 H212 109.5 . . ?
H211 C21 H212 109.5 . . ?
S2 C21 H213 109.5 . . ?
H211 C21 H213 109.5 . . ?
H212 C21 H213 109.5 . . ?
S2 C22 H221 109.5 . . ?
S2 C22 H222 109.5 . . ?
H221 C22 H222 109.5 . . ?
S2 C22 H223 109.5 . . ?
H221 C22 H223 109.5 . . ?
H222 C22 H223 109.5 . . ?
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 O1 1.6737(18) . ?
Re1 Cl2 2.3619(6) . ?
Re1 Cl1 2.3682(6) . ?
Re1 Cl3 2.4048(5) . ?
Re1 S1 2.4410(6) . ?
Re1 S2 2.5014(6) . ?
S1 C11 1.804(2) . ?
S1 C12 1.808(3) . ?
C11 H111 0.98 . ?
C11 H112 0.98 . ?
C11 H113 0.98 . ?
C12 H121 0.98 . ?
C12 H122 0.98 . ?
C12 H123 0.98 . ?
S2 C21 1.801(3) . ?
S2 C22 1.806(3) . ?
C21 H211 0.98 . ?
C21 H212 0.98 . ?
C21 H213 0.98 . ?
C22 H221 0.98 . ?
C22 H222 0.98 . ?
C22 H223 0.98 . ?
