Selective hydrogenation of levulinic acid to γ-valerolactone using in situ generated ruthenium nanoparticles derived from Ru-NHC complexes.
Tay, Boon Ying; Wang, Cun; Phua, Pim Huat; Stubbs, Ludger Paul; Huynh, Han Vinh; Dalton transactions (Cambridge, England : 2003) 45 (2016) 3558–3563; doi:10.1039/c5dt03366g

data_7037980
_publ_section_title
;
 Selective hydrogenation of levulinic acid to \g-valerolactone using in
 situ generated ruthenium nanoparticles derived from Ru-NHC complexes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3558
_journal_page_last               3563
_journal_paper_doi               10.1039/c5dt03366g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C32 H32 Cl5 D N2 Ru'
_chemical_formula_weight         724.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'by CrystalClear-SM 1.4.0 ra1'
_audit_update_record
;
2014-04-04 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.33(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.428(3)
_cell_length_b                   12.264(3)
_cell_length_c                   18.299(4)
_cell_measurement_reflns_used    7391
_cell_measurement_temperature    110.1500
_cell_measurement_theta_max      31.0422
_cell_measurement_theta_min      1.6605
_cell_volume                     3154.8(14)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Saturn70 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23582
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.3700
_exptl_crystal_size_mid          0.2600
_exptl_crystal_size_min          0.1100
_refine_diff_density_max         2.252
_refine_diff_density_min         -1.405
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    'determined by the different map'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0808P)^2^+2.0588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1476
_reflns_number_gt                7005
_reflns_number_total             7800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03366g2.cif
_cod_data_source_block           BY68
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7037980--7037982.cif.
;
_cod_original_cell_volume        3154.8(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7037980