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_7710361
_publ_section_title
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 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            'C42 H44 Cl10 F4 N4 O12 Ru4'
_chemical_formula_weight         1631.59
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_method           'shelXle (C.B. Huebschle, rev 1328)'
_audit_update_record
;
2022-05-02 deposited with the CCDC.	2022-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                112.09(2)
_cell_angle_beta                 91.274(19)
_cell_angle_gamma                107.42(2)
_cell_formula_units_Z            2
_cell_length_a                   11.771(3)
_cell_length_b                   14.742(4)
_cell_length_c                   19.012(6)
_cell_measurement_reflns_used    648
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      17.1230
_cell_measurement_theta_min      3.0919
_cell_volume                     2882.6(15)
_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      150.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1767
_diffrn_reflns_av_unetI/netI     0.3061
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21094
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         1.54
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sevvana, M., Ruf, M., Us\'on, I., Sheldrick, G. M., and Herbst-Irmer, R. (2019)
"Non-merohedral twinning: from minerals to proteins"
Acta. Cryst. D75, 1040-1050.
doi:10.1107/S2059798319010179
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.012
_refine_diff_density_max         1.572
_refine_diff_density_min         -1.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         10604
_refine_ls_number_restraints     646
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.2428
_refine_ls_R_factor_gt           0.1002
_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^)+(0.1006P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2035
_refine_ls_wR_factor_ref         0.2511
_reflns_number_gt                4146
_reflns_number_total             10604
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00909a2.cif
_cod_data_source_block           1_03324
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
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_cod_database_code               7710361
_shelx_res_checksum              36292
_shelx_hkl_checksum              84336