Hydrogenolysis of β-O-4 lignin model dimers by a ruthenium-xantphos catalyst.
Wu, Adam; Patrick, Brian O.; Chung, Enoch; James, Brian R.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 11093–11106; doi:10.1039/c2dt31065a

data_7020020
_publ_section_title
;
 Hydrogenolysis of \b-O-4 lignin model dimers by a ruthenium-xantphos
 catalyst.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11093
_journal_page_last               11106
_journal_paper_doi               10.1039/c2dt31065a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C49 H38 O4 P2 Ru'
_chemical_formula_weight         853.80
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.182(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.647(4)
_cell_length_b                   38.343(8)
_cell_length_c                   11.412(2)
_cell_measurement_reflns_used    9687
_cell_measurement_temperature    90.0(1)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.21
_cell_volume                     7720(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(1)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'area detector'
_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  0.108
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15985
_diffrn_reflns_theta_full        25.45
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS, Sheldrick (2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.906
_refine_diff_density_min         -1.594
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     891
_refine_ls_number_reflns         15985
_refine_ls_number_restraints     1320
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.1021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+101.5698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2310
_refine_ls_wR_factor_ref         0.2425
_reflns_number_gt                12980
_reflns_number_total             15985
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt31065a.txt
_cod_data_source_block           bj481
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7020020