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_4065108
_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         'C31 H21 Cl F18 N2 Ru, C H Cl3'
_chemical_formula_sum            'C32 H22 Cl4 F18 N2 Ru'
_chemical_formula_weight         1019.39
_chemical_name_common            pCymRuCl(MegaF)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 93.149(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5031(3)
_cell_length_b                   10.7739(2)
_cell_length_c                   24.4532(6)
_cell_measurement_reflns_used    36562
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7759
_cell_measurement_theta_min      3.3425
_cell_volume                     3815.16(14)
_computing_cell_refinement
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) 
(compiled Apr 28 2010,14:27:37) 
;
_computing_data_collection
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) 
(compiled Apr 28 2010,14:27:37) 
;
_computing_data_reduction
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) 
(compiled Apr 28 2010,14:27:37) 
;
_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      100(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            62012
_diffrn_reflns_theta_full        28.84
_diffrn_reflns_theta_max         28.84
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) 
(compiled Apr 28 2010,14:27:37) 
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.3094
_exptl_crystal_size_mid          0.2251
_exptl_crystal_size_min          0.1241
_refine_diff_density_max         1.120
_refine_diff_density_min         -1.684
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         9889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+19.9889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                8800
_reflns_number_total             9889
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om200566a_si_002.cif
_cod_data_source_block           adp629
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4065108