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_4515556
_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         'C62 H42 O6 Ru2 '
_chemical_formula_sum            'C62 H42 O6 Ru2'
_chemical_formula_weight         1085.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                104.39
_cell_angle_beta                 95.12
_cell_angle_gamma                100.00
_cell_formula_units_Z            4
_cell_length_a                   12.7987(2)
_cell_length_b                   15.0974(2)
_cell_length_c                   25.8586(4)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.48
_cell_measurement_theta_min      3.03
_cell_volume                     4720.16(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'MxDC, (Fodje, 2012)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ShelXle (Hubschle, 2011)'
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_computing_structure_solution    'SHELXL2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'MAR300 CCD'
_diffrn_measurement_method       '\k and \w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6888
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            127998
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         0.796
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1277
_refine_ls_number_reflns         17877
_refine_ls_number_restraints     1242
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+1.8395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0794
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16334
_reflns_number_total             17877
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              55351
_shelx_hkl_checksum              20861