Substrate and product role in the Shvo's catalyzed selective hydrogenation of the platform bio-based chemical 5-hydroxymethylfurfural.
Pasini, Thomas; Solinas, Gavino; Zanotti, Valerio; Albonetti, Stefania; Cavani, Fabrizio; Vaccari, Angelo; Mazzanti, Andrea; Ranieri, Silvia; Mazzoni, Rita; Dalton transactions (Cambridge, England : 2003) 43 (2014) 10224–10234; doi:10.1039/c4dt00304g

data_7029872
_publ_section_title
;
 Substrate and product role in the Shvo's catalyzed selective
 hydrogenation of the platform bio-based chemical 5-hydroxymethylfurfural.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10224
_journal_page_last               10234
_journal_paper_doi               10.1039/c4dt00304g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C62 H42 O6 Ru2, 2(C7 H8)'
_chemical_formula_sum            'C76 H58 O6 Ru2'
_chemical_formula_weight         1269.36
_chemical_name_common            'Shvo catalyst'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             04/18/2013
_audit_creation_method           SHELXL-97
_audit_update_record             07/29/2013
_cell_angle_alpha                63.4230(10)
_cell_angle_beta                 80.9220(10)
_cell_angle_gamma                81.2740(10)
_cell_formula_units_Z            2
_cell_length_a                   13.2876(12)
_cell_length_b                   15.3866(14)
_cell_length_c                   17.1807(15)
_cell_measurement_temperature    296(2)
_cell_volume                     3089.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36149
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.9230
_exptl_absorpt_correction_T_min  0.8541
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.00139(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         14393
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+1.2731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                11939
_reflns_number_total             14393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00304g2.cif
_cod_data_source_block           shvo-ome
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value ' triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7029872.cif.
;
_cod_database_code               7029872