The Electron and Spin Distributions and Magnetic Anisotropy in Mixed-Valent Diruthenium(V) Tetracarboxylates from Crystallography and Theory
Grenda, Sabrina; Yairi, Haruki; Fujimoto, Torao; Fabelo, Oscar; Kibalin, Iurii; Claiser, Nicolas; Maurice, Rémi; Gukasov, Arsen; Canadillas-Delgado, Laura; Rodriguez-Velamazan, J Alberto; Jacquot, Jean-François; Mitsuhashi, Ryoji; Mikuriya, Masahiro; Handa, Makoto; Luneau, Dominique; Dalton Transactions  (2026) –; doi:10.1039/D6DT00342G

data_7720868
_publ_section_title
;
 Electron and spin density distributions and magnetic anisotropy in
 mixed-valent diruthenium(V) tetracarboxylates assessed <i>via</i>
 crystallographic and theoretical analyses.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7173
_journal_page_last               7183
_journal_paper_doi               10.1039/d6dt00342g
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         '2(C8 H14 Br O4 Ru), C16 H36 N'
_chemical_formula_sum            'C32 H64 Br2 N O8 Ru2'
_chemical_formula_weight         952.80
_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   mixed
_audit_creation_date             2026-03-25
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-03-27 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                98.2620(10)
_cell_angle_beta                 95.2130(10)
_cell_angle_gamma                109.9310(10)
_cell_formula_units_Z            2
_cell_length_a                   12.18040(10)
_cell_length_b                   12.57170(10)
_cell_length_c                   14.13050(10)
_cell_measurement_reflns_used    149058
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      49.4380
_cell_measurement_theta_min      2.4430
_cell_volume                     1990.19(3)
_computing_data_collection
'CrysAlisPro system (CCD 40.82a 64-bit (release 26-06-2020))'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans''
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40844
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         49.728
_diffrn_reflns_theta_min         2.460
_exptl_absorpt_coefficient_mu    2.811
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.542
_refine_diff_density_min         -1.731
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         40844
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+0.2259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0665
_reflns_Friedel_coverage         0.000
_reflns_number_gt                32305
_reflns_number_total             40844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00342g2.cif
_cod_data_source_block           toba021-3-mo(2)
_cod_depositor_comments
'Adding full bibliography for 7720868--7720869.cif.'
_cod_database_code               7720868
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C3-H3B
 1 with sigma of 0.1
 C4B-H4BB
 1 with sigma of 0.05
 C10-H10A
 1 with sigma of 0.02
3. Others
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(H3B)=1-FVAR(1)
 Sof(H3AA)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(1)
 Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C18A)=
 Sof(H18C)=Sof(H18D)=1-FVAR(2)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H20A)=Sof(H20B)=
 Sof(H20C)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3AA,H3AB), C19(H19A,H19B), C18(H18A,H18B),
 C19A(H19C,H19D), C18A(H18C,H18D)
4.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C20(H20D,H20E,H20F)
;
_shelx_res_checksum              8674
_shelx_hkl_checksum              21263