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#$Date: 2026-02-18 01:07:34 +0100 (Wed 18 de Feb de 2026) $
#$Revision: 304486 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/01/7720172.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_7720172
loop_
_publ_author_name
'Huang, Wen-Hui'
'Liang, Qian-Qian'
'Shi, Zi-Chen'
'Yang, Jian-Hui'
'Liu, Bin'
_publ_section_title
;
 A step-by-step structural transformation of the Ru-Ru bonding unit from a
 paddle-wheel to edge-sharing bi-octahedra configuration.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3011
_journal_page_last               3018
_journal_paper_doi               10.1039/d5dt02334c
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C13 H20 F6 O10 Ru2'
_chemical_formula_sum            'C13 H20 F6 O10 Ru2'
_chemical_formula_weight         652.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-11-09 deposited with the CCDC.	2026-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.313(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9664(5)
_cell_length_b                   12.5079(4)
_cell_length_c                   12.8946(6)
_cell_measurement_reflns_used    1945
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      56.954
_cell_measurement_theta_min      3.223
_cell_volume                     2233.11(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8577
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.402
_diffrn_reflns_theta_min         1.707
_exptl_absorpt_coefficient_mu    1.447
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.409
_refine_diff_density_min         -1.424
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0564P)²+8.8447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1294
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1588
_reflns_number_total             2370
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02334c2.cif
_cod_data_source_block           c2m
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7720172
_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.
;
_shelx_estimated_absorpt_t_min   0.714
_shelx_estimated_absorpt_t_max   0.846
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
Ru1 Ru 0.32314(5) 0.000000 0.94402(6) 0.0248(2) Uani 1 2 d S T P . .
Ru2 Ru 0.15402(5) 0.000000 0.80897(6) 0.0255(2) Uani 1 2 d S T P . .
O1 O 0.2347(3) 0.1250(4) 0.8858(3) 0.0299(10) Uani 1 1 d . . . . .
O2 O 0.3640(4) 0.000000 0.8071(5) 0.0316(15) Uani 1 2 d S T P . .
O3 O 0.2083(4) 0.000000 0.6833(5) 0.0324(15) Uani 1 2 d S T P . .
O4 O 0.2676(5) 0.000000 1.0689(5) 0.0379(16) Uani 1 2 d S T P . .
O5 O 0.1116(4) 0.000000 0.9431(5) 0.0361(16) Uani 1 2 d S T P . .
O6 O 0.4247(3) 0.1099(4) 1.0132(4) 0.0360(11) Uani 1 1 d . . . . .
H6E H 0.478651 0.078983 1.027735 0.043 Uiso 0.5 1 d R U P . .
O7 O 0.0573(3) 0.1146(4) 0.7275(4) 0.0332(11) Uani 1 1 d . . . . .
F1 F -0.0224(3) 0.2848(4) 0.6136(4) 0.0627(13) Uani 1 1 d . . . . .
F2 F -0.1413(4) 0.2168(5) 0.6410(5) 0.0839(18) Uani 1 1 d . . . . .
F3 F -0.1249(3) 0.1920(4) 0.4849(4) 0.0702(15) Uani 1 1 d . . . . .
C1 C 0.2996(7) 0.000000 0.7087(8) 0.029(2) Uani 1 2 d S T P . .
C2 C 0.3331(7) 0.000000 0.6131(8) 0.039(2) Uani 1 2 d S T P . .
H2A H 0.278165 0.000000 0.543441 0.058 Uiso 1 2 d R U P . .
H2B H 0.371335 0.062670 0.617301 0.058 Uiso 0.5 1 d R U P . .
H2C H 0.371335 -0.062670 0.617301 0.058 Uiso 0.5 1 d R U P . .
C3 C 0.1759(7) 0.000000 1.0426(9) 0.039(2) Uani 1 2 d S T P . .
C4 C 0.1404(8) 0.000000 1.1366(9) 0.052(3) Uani 1 2 d S T P . .
H4A H 0.194612 0.000000 1.206867 0.077 Uiso 1 2 d R U P . .
H4B H 0.101922 0.062670 1.131667 0.077 Uiso 0.5 1 d R U P . .
H4C H 0.101922 -0.062670 1.131667 0.077 Uiso 0.5 1 d R U P . .
C5 C 0.4327(5) 0.1673(7) 1.1110(6) 0.056(2) Uani 1 1 d . . . . .
H5A H 0.485962 0.216220 1.130287 0.085 Uiso 1 1 d R U . . .
H5B H 0.374232 0.206320 1.098237 0.085 Uiso 1 1 d R U . . .
H5C H 0.443682 0.117510 1.171248 0.085 Uiso 1 1 d R U . . .
C6 C 0.2587(5) 0.2102(6) 0.8252(6) 0.0386(17) Uani 1 1 d . . . . .
H6A H 0.208498 0.263104 0.803899 0.058 Uiso 1 1 d R U . . .
H6B H 0.318598 0.242434 0.872429 0.058 Uiso 1 1 d R U . . .
H6C H 0.265228 0.181784 0.759269 0.058 Uiso 1 1 d R U . . .
C7 C -0.0202(5) 0.0964(6) 0.6438(6) 0.0350(16) Uani 1 1 d . . . . .
C8 C -0.0596(7) 0.000000 0.5954(8) 0.040(3) Uani 1 2 d S T P . .
H8A H -0.120572 0.000000 0.533028 0.048 Uiso 1 2 d R U P . .
C9 C -0.0766(5) 0.1974(6) 0.5943(6) 0.0422(18) 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 0.0000 0.0000 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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
O6 Ru1 O6 87.3(3) 6 . ?
O6 Ru1 O1 84.96(18) 6 6 ?
O6 Ru1 O1 172.24(18) . 6 ?
O6 Ru1 O1 172.24(18) 6 . ?
O6 Ru1 O1 84.96(18) . . ?
O1 Ru1 O1 102.8(2) 6 . ?
O6 Ru1 O4 96.57(18) 6 . ?
O6 Ru1 O4 96.58(18) . . ?
O1 Ru1 O4 83.59(16) 6 . ?
O1 Ru1 O4 83.59(16) . . ?
O6 Ru1 O2 87.71(17) 6 . ?
O6 Ru1 O2 87.71(17) . . ?
O1 Ru1 O2 92.72(16) 6 . ?
O1 Ru1 O2 92.72(16) . . ?
O4 Ru1 O2 174.1(2) . . ?
O6 Ru1 Ru2 136.04(14) 6 . ?
O6 Ru1 Ru2 136.04(14) . . ?
O1 Ru1 Ru2 51.71(12) 6 . ?
O1 Ru1 Ru2 51.72(12) . . ?
O4 Ru1 Ru2 86.68(18) . . ?
O2 Ru1 Ru2 87.38(17) . . ?
O1 Ru2 O1 103.3(2) 6 . ?
O1 Ru2 O7 83.22(17) 6 6 ?
O1 Ru2 O7 172.65(17) . 6 ?
O1 Ru2 O7 172.65(17) 6 . ?
O1 Ru2 O7 83.22(17) . . ?
O7 Ru2 O7 90.1(3) 6 . ?
O1 Ru2 O5 84.50(16) 6 . ?
O1 Ru2 O5 84.50(16) . . ?
O7 Ru2 O5 92.78(17) 6 . ?
O7 Ru2 O5 92.78(17) . . ?
O1 Ru2 O3 92.60(16) 6 . ?
O1 Ru2 O3 92.60(16) . . ?
O7 Ru2 O3 90.54(17) 6 . ?
O7 Ru2 O3 90.54(17) . . ?
O5 Ru2 O3 175.3(2) . . ?
O1 Ru2 Ru1 51.97(12) 6 . ?
O1 Ru2 Ru1 51.97(12) . . ?
O7 Ru2 Ru1 134.91(13) 6 . ?
O7 Ru2 Ru1 134.91(13) . . ?
O5 Ru2 Ru1 88.16(17) . . ?
O3 Ru2 Ru1 87.14(17) . . ?
C6 O1 Ru2 122.5(4) . . ?
C6 O1 Ru1 120.9(4) . . ?
Ru2 O1 Ru1 76.31(17) . . ?
C1 O2 Ru1 119.5(6) . . ?
C1 O3 Ru2 119.9(6) . . ?
C3 O4 Ru1 119.9(6) . . ?
C3 O5 Ru2 119.3(6) . . ?
C5 O6 Ru1 122.8(4) . . ?
C5 O6 H6E 106.4 . . ?
Ru1 O6 H6E 106.5 . . ?
C7 O7 Ru2 123.8(4) . . ?
O2 C1 O3 126.0(8) . . ?
O2 C1 C2 117.3(8) . . ?
O3 C1 C2 116.7(8) . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.4 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O5 C3 O4 125.9(9) . . ?
O5 C3 C4 116.8(8) . . ?
O4 C3 C4 117.4(9) . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O6 C5 H5A 109.6 . . ?
O6 C5 H5B 110.0 . . ?
H5A C5 H5B 109.5 . . ?
O6 C5 H5C 108.8 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O1 C6 H6A 109.5 . . ?
O1 C6 H6B 109.3 . . ?
H6A C6 H6B 109.5 . . ?
O1 C6 H6C 109.6 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O7 C7 C8 129.5(7) . . ?
O7 C7 C9 113.0(6) . . ?
C8 C7 C9 117.5(6) . . ?
C7 C8 C7 121.3(9) . 6 ?
C7 C8 H8A 119.0 . . ?
C7 C8 H8A 119.0 6 . ?
F3 C9 F1 106.9(6) . . ?
F3 C9 F2 107.1(6) . . ?
F1 C9 F2 105.2(6) . . ?
F3 C9 C7 113.4(6) . . ?
F1 C9 C7 113.8(6) . . ?
F2 C9 C7 110.0(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
Ru1 O6 1.992(4) 6 ?
Ru1 O6 1.992(5) . ?
Ru1 O1 2.001(4) 6 ?
Ru1 O1 2.001(4) . ?
Ru1 O4 2.073(7) . ?
Ru1 O2 2.076(6) . ?
Ru1 Ru2 2.4683(10) . ?
Ru2 O1 1.994(4) 6 ?
Ru2 O1 1.994(4) . ?
Ru2 O7 2.025(4) 6 ?
Ru2 O7 2.025(4) . ?
Ru2 O5 2.056(6) . ?
Ru2 O3 2.070(6) . ?
O1 C6 1.445(8) . ?
O2 C1 1.269(11) . ?
O3 C1 1.278(10) . ?
O4 C3 1.284(10) . ?
O5 C3 1.278(11) . ?
O6 C5 1.415(8) . ?
O6 H6E 0.8500 . ?
O7 C7 1.269(7) . ?
F1 C9 1.328(9) . ?
F2 C9 1.342(8) . ?
F3 C9 1.320(8) . ?
C1 C2 1.497(12) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.496(13) . ?
C4 H4A 0.9599 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9599 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.382(8) . ?
C7 C9 1.520(10) . ?
C8 H8A 0.9600 . ?
