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_7020017
_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            'C47 H38 Cl2 O4 P2 Ru'
_chemical_formula_weight         900.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 99.352(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.689(2)
_cell_length_b                   14.871(3)
_cell_length_c                   14.223(3)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    90.0(1)
_cell_measurement_theta_max      30.17
_cell_measurement_theta_min      2.37
_cell_volume                     2022.1(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6130
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.034
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         6130
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+2.3503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                5511
_reflns_number_total             6130
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt31065a.txt
_cod_data_source_block           bj473
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7020017