Effect of Ligand Electronics on the Reversible Catalytic Hydrogenation of CO2 to Formic Acid Using Ruthenium Polyhydride Complexes: A Thermodynamic and Kinetic Study
Estes, Deven P.; Leutzsch, Markus; Schubert, Lukas; Bordet, Alexis; Leitner, Walter; ACS Catalysis  (2020) 2990–2998; doi:10.1021/acscatal.0c00404

data_4517428
_publ_section_title
;
 Effect of Ligand Electronics on the Reversible Catalytic Hydrogenation of
 CO2 to Formic Acid Using Ruthenium Polyhydride Complexes: A Thermodynamic
 and Kinetic Study
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              2990
_journal_page_last               2998
_journal_paper_doi               10.1021/acscatal.0c00404
_journal_year                    2020
_chemical_formula_moiety         'C105 H64 F45 P5 Ru2'
_chemical_formula_sum            'C105 H64 F45 P5 Ru2'
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_space_group_name_Hall           '-P 1'
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_diffrn_reflns_limit_k_min       -28
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_exptl_crystal_size_mid          0.200
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_refine_ls_number_reflns         43705
_refine_ls_number_restraints     2110
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_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+7.5179P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1246
_reflns_Friedel_coverage         0.000
_reflns_number_gt                37044
_reflns_number_total             43705
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           11911SQ
_cod_depositor_comments          'Adding full bibliography for 4517428.cif.'
_cod_database_code               4517428
_shelx_estimated_absorpt_t_min   0.912
_shelx_estimated_absorpt_t_max   0.963
_shelxl_version_number           2013-2
_shelx_res_checksum              2992
_shelx_hkl_checksum              3368
_shelx_fab_checksum              55657