[Ru(triphos)(CH3CN)3](OTf)2 as a homogeneous catalyst for the hydrogenation of biomass derived 2,5-hexanedione and 2,5-dimethyl-furan in aqueous acidic medium.
Latifi, Elnaz; Marchese, Austin; Hulls, Margaret; Soldatov, Dmitriy V.; Schlaf, Marcel; Green Chem.  (2017) –; doi:10.1039/C7GC01956D

data_7229056
_publ_section_title
;
 [Ru(triphos)(CH3CN)3](OTf)2 as a homogeneous catalyst for the
 hydrogenation of biomass derived 2,5-hexanedione and 2,5-dimethyl-furan
 in aqueous acidic medium.
;
_journal_name_full               'Green Chem.'
_journal_paper_doi               10.1039/C7GC01956D
_journal_year                    2017
_chemical_formula_moiety
'C82 H81 O3 P6 Ru2, C F3 O3 S, 3(C H4 O), 1.77(H2 O), C2 H3 N1'
_chemical_formula_sum            'C88 H99.54 F3 N O10.77 P6 Ru2 S'
_chemical_formula_weight         1820.57
_chemical_name_common
'Bis(1,1,1-tris(diphenylphosphinomethyl)ethane)-tris(mu2-hydroxo)-di-ruthenium(II) truflate methanol water acetonitrile solvate'
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    ', Air-sensitive'
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method
;
SHELXL-2013; CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_audit_update_record
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2017-01-17 deposited with the CCDC.
2017-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_c                   27.6329(2)
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_cell_measurement_temperature    150(1)
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_cell_measurement_theta_min      2.9980
_cell_volume                     8675.87(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.547
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             3767
_exptl_crystal_preparation       ', Catalytic activity'
_exptl_crystal_recrystallization_method
'Vapor diffusion of methanol into a solution in ethyl ether'
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.700
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_refine_diff_density_max         1.272
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_refine_ls_hydrogen_treatment    refxyz
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_refine_ls_number_reflns         28946
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0331P)^2^+17.1368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1284
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26126
_reflns_number_total             28946
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7gc01956d3.cif
_cod_data_source_block           shelx
_cod_database_code               7229056
_shelx_estimated_absorpt_t_min   0.669
_shelx_estimated_absorpt_t_max   0.853
_shelxl_version_number           2013-4
_shelx_res_checksum              25347