A step-by-step structural transformation of the Ru-Ru bonding unit from a paddle-wheel to edge-sharing bi-octahedra configuration.
Huang, Wen-Hui; Liang, Qian-Qian; Shi, Zi-Chen; Yang, Jian-Hui; Liu, Bin; Dalton transactions (Cambridge, England : 2003) 55 (2026) 3011–3018; doi:10.1039/d5dt02334c

data_7720174
_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       '\f and \w 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0676P)^2^+32.3753P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.183
_shelx_estimated_absorpt_t_max   0.308
_shelx_res_checksum              20456