New insights in the progressive ligand replacement from [Ru2Cl(O2CCH3)4]: synthetic strategies and variation of redox potentials and paramagnetic shifts
Inchausti, Almudena; Terán, Aarón; Manchado-Parra, Alberto; de Marcos-Galán, Alessandra; Perles, Josefina; Cortijo, Miguel; González-Prieto, Rodrigo; HERRERO (DOMINGUEZ), SANTIAGO; Jimenez-Aparicio, Reyes; Dalton Transactions  (2022) –; doi:10.1039/D2DT00909A

data_7710363
_publ_section_title
;
 New insights in the progressive ligand replacement from [Ru2Cl(O2CCH3)4]:
 synthetic strategies and variation of redox potentials and paramagnetic
 shifts
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00909A
_journal_year                    2022
_chemical_formula_sum            'C25.5 H35 Cl3 F2 N3 O6 Ru2'
_chemical_formula_weight         826.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'shelXle (C.B. Huebschle, rev 1328)'
_audit_update_record
;
2022-05-08 deposited with the CCDC.	2022-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.3830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.3249(5)
_cell_length_b                   13.3413(3)
_cell_length_c                   27.2352(7)
_cell_measurement_reflns_used    9763
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      23.755
_cell_measurement_theta_min      2.368
_cell_volume                     7019.7(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  'Mercury (C. F. Macrae, 2020)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      296.(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            119326
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.62
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.033
_refine_diff_density_max         2.666
_refine_diff_density_min         -2.776
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6402
_refine_ls_number_restraints     212
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0722P)^2^+105.3818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1668
_reflns_number_gt                5266
_reflns_number_total             6402
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00909a2.cif
_cod_data_source_block           6_03201
_cod_original_formula_sum        'C25.50 H35 Cl3 F2 N3 O6 Ru2'
_cod_database_code               7710363
_shelx_res_checksum              91655
_shelx_hkl_checksum              45374