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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/7/72/01/7720174.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_7720174
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         'C18 H24 F6 O10 Ru2'
_chemical_formula_sum            'C18 H24 F6 O10 Ru2'
_chemical_formula_weight         716.51
_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   difmap
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2026-01-09 deposited with the CCDC.	2026-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.14(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.408(19)
_cell_length_b                   17.66(4)
_cell_length_c                   8.367(19)
_cell_measurement_reflns_used    8118
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      54.679
_cell_measurement_theta_min      4.615
_cell_volume                     1227(5)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.1389
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11801
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.239
_diffrn_reflns_theta_min         4.356
_exptl_absorpt_coefficient_mu    7.340
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.210
_refine_diff_density_max         1.704
_refine_diff_density_min         -1.582
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       0.0031(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2311
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0817
_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)+(0.0676P)²+32.3753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
_refine_ls_wR_factor_ref         0.2071
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1837
_reflns_number_total             2311
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02334c2.cif
_cod_data_source_block           5tfacbing_0m_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7720174
_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   0.183
_shelx_estimated_absorpt_t_max   0.308
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
Ru1 Ru 0.53372(9) 0.43654(5) 0.55413(11) 0.0270(4) Uani 1 1 d . . . . .
C1 C 0.1808(13) 0.4582(8) 0.4284(17) 0.039(3) Uani 1 1 d . . . . .
H1A H 0.107627 0.477765 0.338028 0.059 Uiso 1 1 d R U . . .
H1B H 0.160307 0.405235 0.440968 0.059 Uiso 1 1 d R U . . .
H1C H 0.165757 0.484745 0.524958 0.059 Uiso 1 1 d R U . . .
C2 C 0.3669(13) 0.5342(7) 0.7559(15) 0.032(3) Uani 1 1 d . . . . .
C3 C 0.2926(16) 0.5529(7) 0.9033(16) 0.040(3) Uani 1 1 d . . . . .
H3A H 0.212728 0.591435 0.873928 0.048 Uiso 1 1 d R U . . .
H3B H 0.374808 0.574016 0.983718 0.048 Uiso 1 1 d R U . . .
C4 C 0.2149(16) 0.4877(9) 0.9757(17) 0.047(4) Uani 1 1 d . . . . .
H4A H 0.171118 0.505212 1.068158 0.071 Uiso 1 1 d R U . . .
H4B H 0.130098 0.466914 0.897560 0.071 Uiso 1 1 d R U . . .
H4C H 0.294187 0.449273 1.008711 0.071 Uiso 1 1 d R U . . .
C5 C 0.9063(13) 0.2984(5) 0.8160(12) 0.035(3) Uani 1 1 d D . . . .
C6 C 0.7370(12) 0.3194(7) 0.7290(14) 0.027(3) Uani 1 1 d . . . . .
C7 C 0.6187(14) 0.2644(8) 0.6991(15) 0.037(3) Uani 1 1 d . . . . .
H7A H 0.644676 0.214428 0.740311 0.045 Uiso 1 1 d R U . . .
C8 C 0.4671(14) 0.2768(7) 0.6125(15) 0.031(3) Uani 1 1 d . . . . .
C9 C 0.3500(16) 0.2120(9) 0.5873(19) 0.044(3) Uani 1 1 d D . . . .
F1 F 1.0169(10) 0.3202(7) 0.7282(13) 0.058(3) Uani 0.75 1 d D . P . .
F2 F 0.9393(10) 0.3325(6) 0.9559(11) 0.046(3) Uani 0.75 1 d D . P . .
F3 F 0.9261(12) 0.2251(5) 0.8379(15) 0.059(3) Uani 0.75 1 d D . P . .
O1 O 0.3429(8) 0.4681(5) 0.3990(9) 0.0276(18) Uani 1 1 d . . . . .
O2 O 0.3639(9) 0.5841(4) 0.6504(9) 0.0254(17) Uani 1 1 d . . . . .
O3 O 0.4253(9) 0.4664(5) 0.7525(9) 0.0288(18) Uani 1 1 d . . . . .
O4 O 0.4194(9) 0.3364(5) 0.5380(9) 0.0286(18) Uani 1 1 d . . . . .
O5 O 0.7270(8) 0.3884(5) 0.6914(10) 0.0308(19) Uani 1 1 d . . . . .
F4 F 0.369(5) 0.160(3) 0.695(6) 0.112(19) Uani 0.25 1 d D . P . .
F5 F 0.326(7) 0.194(3) 0.436(3) 0.112(19) Uani 0.25 1 d D . P . .
F6 F 0.209(3) 0.240(3) 0.605(8) 0.12(2) Uani 0.25 1 d D . P . .
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'
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 103.6(3) . 3_666 ?
O1 Ru1 O4 82.8(3) . . ?
O1 Ru1 O4 172.3(3) 3_666 . ?
O1 Ru1 O5 170.6(3) . . ?
O1 Ru1 O5 84.1(3) 3_666 . ?
O4 Ru1 O5 90.0(3) . . ?
O1 Ru1 O2 84.7(3) . 3_666 ?
O1 Ru1 O2 92.3(3) 3_666 3_666 ?
O4 Ru1 O2 92.7(3) . 3_666 ?
O5 Ru1 O2 89.6(3) . 3_666 ?
O1 Ru1 O3 92.3(4) . . ?
O1 Ru1 O3 84.8(3) 3_666 . ?
O4 Ru1 O3 90.6(3) . . ?
O5 Ru1 O3 93.9(4) . . ?
O2 Ru1 O3 175.2(3) 3_666 . ?
O1 Ru1 Ru1 51.9(2) . 3_666 ?
O1 Ru1 Ru1 51.7(3) 3_666 3_666 ?
O4 Ru1 Ru1 134.5(3) . 3_666 ?
O5 Ru1 Ru1 135.4(2) . 3_666 ?
O2 Ru1 Ru1 87.6(2) 3_666 3_666 ?
O3 Ru1 Ru1 87.6(3) . 3_666 ?
O1 C1 H1A 109.2 . . ?
O1 C1 H1B 109.3 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.9 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 O3 127.1(11) . . ?
O2 C2 C3 117.5(11) . . ?
O3 C2 C3 115.4(11) . . ?
C4 C3 C2 115.2(11) . . ?
C4 C3 H3A 108.4 . . ?
C2 C3 H3A 108.1 . . ?
C4 C3 H3B 109.1 . . ?
C2 C3 H3B 108.2 . . ?
H3A C3 H3B 107.5 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.4 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
F2 C5 F3 109.0(11) . . ?
F2 C5 F1 107.1(10) . . ?
F3 C5 F1 106.1(11) . . ?
F2 C5 C6 111.2(9) . . ?
F3 C5 C6 113.1(9) . . ?
F1 C5 C6 110.1(9) . . ?
O5 C6 C7 128.1(11) . . ?
O5 C6 C5 111.9(9) . . ?
C7 C6 C5 120.0(11) . . ?
C8 C7 C6 124.1(13) . . ?
C8 C7 H7A 118.2 . . ?
C6 C7 H7A 117.7 . . ?
O4 C8 C7 126.1(11) . . ?
O4 C8 C9 114.7(11) . . ?
C7 C8 C9 118.9(12) . . ?
F4 C9 F5 120(4) . . ?
F4 C9 F6 102(4) . . ?
F5 C9 F6 101(4) . . ?
F4 C9 C8 116(2) . . ?
F5 C9 C8 109(2) . . ?
F6 C9 C8 106(2) . . ?
C1 O1 Ru1 123.2(8) . . ?
C1 O1 Ru1 123.5(7) . 3_666 ?
Ru1 O1 Ru1 76.4(3) . 3_666 ?
C2 O2 Ru1 119.9(7) . 3_666 ?
C2 O3 Ru1 117.8(7) . . ?
C8 O4 Ru1 126.4(7) . . ?
C6 O5 Ru1 124.4(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
Ru1 O1 1.977(8) . ?
Ru1 O1 1.984(9) 3_666 ?
Ru1 O4 2.008(9) . ?
Ru1 O5 2.023(8) . ?
Ru1 O2 2.066(8) 3_666 ?
Ru1 O3 2.084(8) . ?
Ru1 Ru1 2.450(5) 3_666 ?
C1 O1 1.433(12) . ?
C1 H1A 0.9601 . ?
C1 H1B 0.9599 . ?
C1 H1C 0.9600 . ?
C2 O2 1.245(15) . ?
C2 O3 1.296(15) . ?
C2 C3 1.505(16) . ?
C3 C4 1.499(19) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C4 H4A 0.9599 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 F2 1.306(10) . ?
C5 F3 1.313(10) . ?
C5 F1 1.330(10) . ?
C5 C6 1.538(15) . ?
C6 O5 1.257(14) . ?
C6 C7 1.385(17) . ?
C7 C8 1.380(17) . ?
C7 H7A 0.9601 . ?
C8 O4 1.256(14) . ?
C8 C9 1.503(17) . ?
C9 F4 1.281(16) . ?
C9 F5 1.286(16) . ?
C9 F6 1.31(2) . ?
