Application of Electron-Withdrawing Coordinatively Unsaturated η6-Arene β-Diketiminato–Ruthenium Complexes in Lewis Acid Catalyzed Diels–Alder Reactions
Schreiber, Dominique F.; Ortin, Yannick; Müller-Bunz, Helge; Phillips, Andrew D.; Organometallics 30 (2011) 5381–; doi:10.1021/om200566a

data_4065109
_publ_section_title
;
 Application of Electron-Withdrawing Coordinatively Unsaturated \h6-Arene
 \b-Diketiminato--Ruthenium Complexes in Lewis Acid Catalyzed Diels--Alder
 Reactions
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5381
_journal_paper_doi               10.1021/om200566a
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C28 H13 F21 N2 O3 Ru S'
_chemical_formula_sum            'C28 H13 F21 N2 O3 Ru S'
_chemical_formula_weight         957.53
_chemical_name_common            BzRuOTf(MegaF)
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.8657(8)
_cell_length_b                   10.0683(2)
_cell_length_c                   22.3077(6)
_cell_measurement_reflns_used    18879
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.4387
_cell_measurement_theta_min      2.8096
_cell_volume                     6483.3(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.35.15 
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.35.15 
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.35.15 
;
_computing_molecular_graphics    'ORTEP-3 for windows 2.02 (Farrugia, 2008)'
_computing_publication_material  'WinGX 1.80.05 (Farrugia, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector                 'Oxford Diffraction Sapphire CCD'
_diffrn_detector_area_resol_mean 8.2812
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Kuma KM4'
_diffrn_measurement_method       '\F and \W scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Kuma (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47518
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.35.15 
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.289
_exptl_crystal_size_min          0.253
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1065
_refine_ls_number_reflns         11336
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0345P)^2^+8.4441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                9775
_reflns_number_total             11336
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            om200566a_si_002.cif
_cod_data_source_block           adp425
_cod_original_sg_symbol_H-M      'P c a 21 '
_cod_database_code               4065109