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_7020018
_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            'C56 H44 O6 P2 Ru'
_chemical_formula_weight         975.92
_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                 116.6450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3989(6)
_cell_length_b                   35.6883(19)
_cell_length_c                   12.4658(7)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      2.64
_cell_volume                     4532.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            59917
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.032
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         10803
_refine_ls_number_restraints     199
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0413P)^2^+5.9489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                8410
_reflns_number_total             10803
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt31065a.txt
_cod_data_source_block           bj477_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7020018