A Highly Efficient Catalyst for Selective Oxidative Scission of Olefins to Aldehydes: Abnormal-NHC-Ru(II) Complex in Oxidation Chemistry.
Daw, Prosenjit; Petakamsetty, Ramu; Sarbajna, Abir; Laha, Siladitya; Ramapanicker, Ramesh; Bera, Jitendra K.; Journal of the American Chemical Society 136 (2014) 13987–; doi:10.1021/ja5075294

data_4122682
_publ_section_title
;
 A Highly Efficient Catalyst for Selective Oxidative Scission of Olefins
 to Aldehydes: Abnormal-NHC-Ru(II) Complex in Oxidation Chemistry.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13987
_journal_paper_doi               10.1021/ja5075294
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C23 H18 Cl N3'
_chemical_formula_sum            'C23 H18 Cl N3'
_chemical_formula_weight         371.85
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 100.659(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.156(3)
_cell_length_b                   11.359(3)
_cell_length_c                   21.942(4)
_cell_measurement_reflns_used    16409
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      1.89
_cell_volume                     3712.3(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND V3.1'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16409
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.9556
_exptl_absorpt_correction_T_min  0.9354
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0664P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                2601
_reflns_number_total             4580
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5075294_si_002.cif
_cod_data_source_block           L1HCl
_cod_depositor_comments
'Adding full bibliography for 4122682--4122683.cif.'
_cod_original_cell_volume        3712.3(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4122682