[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_7229057
_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_absolute_configuration ad
_chemical_formula_moiety         'C47 H48 N3 P3 Ru, 2(C F3 O3 S)'
_chemical_formula_sum            'C49 H48 F6 N3 O6 P3 Ru S2'
_chemical_formula_weight         1147.00
_chemical_name_common            '[Ru(MeCN)3(tripphos)](CF3SO3)2'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-03-03 deposited with the CCDC.
2017-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.014(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0271(3)
_cell_length_b                   13.2323(3)
_cell_length_c                   24.2112(5)
_cell_measurement_reflns_used    24197
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.3860
_cell_measurement_theta_min      2.8270
_cell_volume                     5133.80(18)
_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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3693
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            36595
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.607
_diffrn_reflns_theta_min         2.806
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       prism
_exptl_crystal_F_000             2344
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol, ethyl ether'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.233
_refine_diff_density_min         -2.850
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details
;
 Flack x determined using 12096 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.001(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1212
_refine_ls_number_reflns         36595
_refine_ls_number_restraints     297
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0619
_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^)+(0.1209P)^2^+0.3773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1724
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                30639
_reflns_number_total             36595
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7gc01956d4.cif
_cod_data_source_block           shelx
_cod_database_code               7229057
_shelx_estimated_absorpt_t_min   0.852
_shelx_estimated_absorpt_t_max   0.898
_shelxl_version_number           2013-4
_shelx_res_checksum              17796