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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/7/72/01/7720175.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_7720175
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         'C28 H26 Cl2 F6 O10 Ru2'
_chemical_formula_sum            'C28 H26 Cl2 F6 O10 Ru2'
_chemical_formula_weight         909.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                75.829(3)
_cell_angle_beta                 79.539(3)
_cell_angle_gamma                74.383(3)
_cell_formula_units_Z            1
_cell_length_a                   8.2762(5)
_cell_length_b                   10.0303(6)
_cell_length_c                   10.1906(6)
_cell_measurement_reflns_used    7048
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      56.901
_cell_measurement_theta_min      3.922
_cell_volume                     783.84(8)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15488
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.078
_diffrn_reflns_theta_min         3.923
_exptl_absorpt_coefficient_mu    6.878
_exptl_absorpt_correction_T_max  0.370
_exptl_absorpt_correction_T_min  0.196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_description       block
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.902
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0544
_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)+(0.0702P)²+1.4488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1401
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2499
_reflns_number_total             3208
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02334c2.cif
_cod_data_source_block           121_a
_cod_database_code               7720175
_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   0.289
_shelx_estimated_absorpt_t_max   0.492
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.46553(6) 0.88410(4) 0.55045(4) 0.04062(19) Uani 1 1 d . . . . .
O1 O 0.6564(6) 0.9543(4) 0.5786(4) 0.0420(9) Uani 1 1 d . . . . .
O2 O 0.3025(6) 0.9795(4) 0.6988(4) 0.0456(10) Uani 1 1 d . . . . .
O3 O 0.3675(6) 1.1926(4) 0.6061(4) 0.0449(10) Uani 1 1 d . . . . .
O4 O 0.2914(6) 0.7868(4) 0.5274(4) 0.0455(10) Uani 1 1 d . . . . .
O5 O 0.5616(5) 0.7123(4) 0.6880(4) 0.0433(10) Uani 1 1 d . . . . .
C1 C 0.6850(9) 0.9687(6) 0.7096(6) 0.0492(15) Uani 1 1 d . . . . .
H1A H 0.642154 0.900052 0.781040 0.059 Uiso 1 1 d R U . . .
H1B H 0.626595 1.061242 0.724860 0.059 Uiso 1 1 d R U . . .
C2 C 0.8711(9) 0.9488(8) 0.7124(7) 0.0635(19) Uani 1 1 d . . . . .
H2A H 0.889849 0.958528 0.799474 0.095 Uiso 1 1 d R U . . .
H2B H 0.929669 0.856098 0.697604 0.095 Uiso 1 1 d R U . . .
H2C H 0.912719 1.018797 0.641844 0.095 Uiso 1 1 d R U . . .
C3 C 0.2852(8) 1.1113(6) 0.6908(6) 0.0455(14) Uani 1 1 d . . . . .
C4 C 0.1555(9) 1.1760(7) 0.7956(7) 0.0539(16) Uani 1 1 d . . . . .
H4A H 0.075105 1.118675 0.831300 0.065 Uiso 1 1 d R U . . .
H4B H 0.096245 1.268945 0.754551 0.065 Uiso 1 1 d R U . . .
C5 C 0.1463(9) 0.6118(6) 0.5458(6) 0.0474(15) Uani 1 1 d . . . . .
C6 C 0.2922(8) 0.6570(6) 0.5795(5) 0.0413(13) Uani 1 1 d . . . . .
C7 C 0.3983(8) 0.5610(6) 0.6637(6) 0.0481(15) Uani 1 1 d . . . . .
H7A H 0.386582 0.465059 0.686145 0.058 Uiso 1 1 d R U . . .
C8 C 0.5239(8) 0.5906(5) 0.7186(5) 0.0382(13) Uani 1 1 d . . . . .
C9 C 0.6222(8) 0.4839(6) 0.8217(6) 0.0417(13) Uani 1 1 d . . . . .
C10 C 0.6141(9) 0.3410(6) 0.8529(7) 0.0541(16) Uani 1 1 d . . . . .
H10A H 0.552242 0.309259 0.800275 0.065 Uiso 1 1 d R U . . .
C11 C 0.6938(10) 0.2462(7) 0.9575(7) 0.0612(19) Uani 1 1 d . . . . .
H11A H 0.684581 0.149674 0.978606 0.073 Uiso 1 1 d R U . . .
C12 C 0.7856(9) 0.2882(7) 1.0313(7) 0.0546(17) Uani 1 1 d . . . . .
H12A H 0.839032 0.222187 1.105277 0.065 Uiso 1 1 d R U . . .
C13 C 0.8011(9) 0.4276(7) 0.9992(7) 0.0566(17) Uani 1 1 d . . . . .
H13A H 0.869014 0.457355 1.048385 0.068 Uiso 1 1 d R U . . .
C14 C 0.7193(9) 0.5240(6) 0.8959(6) 0.0491(15) Uani 1 1 d . . . . .
H14A H 0.730063 0.620084 0.874772 0.059 Uiso 1 1 d R U . . .
Cl1 Cl 0.2587(3) 1.1859(2) 0.92782(18) 0.0758(6) Uani 1 1 d . . . . .
F1 F 0.0629(8) 0.7050(5) 0.4529(7) 0.119(2) Uani 1 1 d . . . . .
F2 F 0.0344(7) 0.5896(7) 0.6536(5) 0.1022(19) Uani 1 1 d . . . . .
F3 F 0.1923(6) 0.4920(5) 0.5043(6) 0.0846(15) 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 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0760 2.5955 '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 Ru1 O1 102.84(15) . 2_676 ?
O1 Ru1 O5 83.86(15) . . ?
O1 Ru1 O5 172.77(16) 2_676 . ?
O1 Ru1 O4 172.40(15) . . ?
O1 Ru1 O4 83.92(16) 2_676 . ?
O5 Ru1 O4 89.57(16) . . ?
O1 Ru1 O3 84.34(16) . 2_676 ?
O1 Ru1 O3 92.16(16) 2_676 2_676 ?
O5 Ru1 O3 91.19(16) . 2_676 ?
O4 Ru1 O3 92.01(17) . 2_676 ?
O1 Ru1 O2 92.54(16) . . ?
O1 Ru1 O2 84.24(16) 2_676 . ?
O5 Ru1 O2 92.84(16) . . ?
O4 Ru1 O2 91.59(17) . . ?
O3 Ru1 O2 174.62(14) 2_676 . ?
O1 Ru1 Ru1 51.42(10) . 2_676 ?
O1 Ru1 Ru1 51.42(12) 2_676 2_676 ?
O5 Ru1 Ru1 135.21(12) . 2_676 ?
O4 Ru1 Ru1 135.22(11) . 2_676 ?
O3 Ru1 Ru1 87.20(11) 2_676 2_676 ?
O2 Ru1 Ru1 87.42(11) . 2_676 ?
C1 O1 Ru1 124.0(4) . . ?
C1 O1 Ru1 121.9(3) . 2_676 ?
Ru1 O1 Ru1 77.16(14) . 2_676 ?
C3 O2 Ru1 118.7(4) . . ?
C3 O3 Ru1 119.3(4) . 2_676 ?
C6 O4 Ru1 124.1(4) . . ?
C8 O5 Ru1 127.8(4) . . ?
O1 C1 C2 109.7(5) . . ?
O1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.0 . . ?
O1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 108.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.6 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O3 C3 O2 127.2(6) . . ?
O3 C3 C4 116.9(5) . . ?
O2 C3 C4 115.9(5) . . ?
C3 C4 Cl1 108.8(5) . . ?
C3 C4 H4A 109.7 . . ?
Cl1 C4 H4A 109.9 . . ?
C3 C4 H4B 110.0 . . ?
Cl1 C4 H4B 110.0 . . ?
H4A C4 H4B 108.5 . . ?
F1 C5 F3 107.0(6) . . ?
F1 C5 F2 106.0(6) . . ?
F3 C5 F2 104.3(5) . . ?
F1 C5 C6 113.6(5) . . ?
F3 C5 C6 113.5(5) . . ?
F2 C5 C6 111.8(5) . . ?
O4 C6 C7 129.0(6) . . ?
O4 C6 C5 112.9(5) . . ?
C7 C6 C5 118.0(5) . . ?
C6 C7 C8 125.1(5) . . ?
C6 C7 H7A 117.4 . . ?
C8 C7 H7A 117.5 . . ?
O5 C8 C7 123.6(5) . . ?
O5 C8 C9 114.5(5) . . ?
C7 C8 C9 121.9(5) . . ?
C14 C9 C10 117.6(5) . . ?
C14 C9 C8 120.5(5) . . ?
C10 C9 C8 121.8(6) . . ?
C11 C10 C9 120.9(6) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.4 . . ?
C12 C11 C10 120.6(6) . . ?
C12 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
C11 C12 C13 119.7(6) . . ?
C11 C12 H12A 120.3 . . ?
C13 C12 H12A 120.1 . . ?
C14 C13 C12 120.1(7) . . ?
C14 C13 H13A 119.6 . . ?
C12 C13 H13A 120.3 . . ?
C13 C14 C9 121.0(6) . . ?
C13 C14 H14A 119.6 . . ?
C9 C14 H14A 119.3 . . ?
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 O1 1.983(4) . ?
Ru1 O1 1.983(4) 2_676 ?
Ru1 O5 2.013(4) . ?
Ru1 O4 2.019(4) . ?
Ru1 O3 2.067(4) 2_676 ?
Ru1 O2 2.072(4) . ?
Ru1 Ru1 2.4737(8) 2_676 ?
O1 C1 1.445(7) . ?
O2 C3 1.275(7) . ?
O3 C3 1.271(7) . ?
O4 C6 1.279(6) . ?
O5 C8 1.291(6) . ?
C1 C2 1.504(10) . ?
C1 H1A 0.9599 . ?
C1 H1B 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9599 . ?
C3 C4 1.504(9) . ?
C4 Cl1 1.756(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C5 F1 1.305(8) . ?
C5 F3 1.308(7) . ?
C5 F2 1.318(8) . ?
C5 C6 1.518(9) . ?
C6 C7 1.360(8) . ?
C7 C8 1.393(9) . ?
C7 H7A 0.9600 . ?
C8 C9 1.483(8) . ?
C9 C14 1.386(9) . ?
C9 C10 1.408(8) . ?
C10 C11 1.377(9) . ?
C10 H10A 0.9600 . ?
C11 C12 1.362(10) . ?
C11 H11A 0.9600 . ?
C12 C13 1.392(9) . ?
C12 H12A 0.9600 . ?
C13 C14 1.382(9) . ?
C13 H13A 0.9599 . ?
C14 H14A 0.9599 . ?
