Revised Mechanisms for Aldehyde Disproportionation and the Related Reactions of the Shvo Catalyst
Gusev, Dmitry G.; Spasyuk, Denis M.; ACS Catalysis 8 (2018) 6851–; doi:10.1021/acscatal.8b01153

data_4515557
_publ_section_title
;
 Revised Mechanisms for Aldehyde Disproportionation and the Related
 Reactions of the Shvo Catalyst
;
_journal_issue                   8
_journal_name_full               'ACS Catalysis'
_journal_page_first              6851
_journal_paper_doi               10.1021/acscatal.8b01153
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C31 H22 O3 Ru'
_chemical_formula_sum            'C31 H22 O3 Ru'
_chemical_formula_weight         543.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/5
_cell_angle_alpha                90
_cell_angle_beta                 100.47
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7952(2)
_cell_length_b                   7.48570(10)
_cell_length_c                   20.8655(3)
_cell_measurement_reflns_used    9811
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      2.77
_cell_volume                     2426.02(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'MxDC, (Fodje, 2012)'
_computing_data_reduction        'Bruker SAINT'
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_computing_structure_solution    'SHELXL2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'MAR300 CCD'
_diffrn_measurement_method       '\k and \w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.65255
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35496
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        23.050
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.637
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.0954
_exptl_absorpt_correction_T_min  0.0641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5486
_refine_ls_number_restraints     324
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+1.7820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5231
_reflns_number_total             5486
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs8b01153_si_002.cif
_cod_data_source_block           2
_cod_original_cell_volume        2425.99(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4515557
_shelx_shelxl_version_number     2016/5
_shelx_res_checksum              67413
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