Advanced Fine-Tuning of Grubbs/Hoveyda Olefin Metathesis Catalysts: A Further Step toward an Optimum Balance between Antinomic Properties
Michał Bieniek; Robert Bujok; Maciej Cabaj; Noël Lugan; Guy Lavigne; Dieter Arlt; Karol Grela; Journal of the American Chemical Society 128 (2006) 13652–13653; doi:10.1021/ja063186w

data_4110988
_publ_contact_author             'Lugan, N.'
_publ_contact_author_email       lugan@lcc-toulouse.fr
_publ_section_title
;
 Advanced Fine-Tuning of Grubbs/Hoveyda Olefin Metathesis Catalysts: A
 Further Step toward an Optimum Balance between Antinomic Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13652
_journal_page_last               13653
_journal_paper_doi               10.1021/ja063186w
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C32 H38 Cl2 N2 O3 Ru, C4 H8 O2'
_chemical_formula_sum            'C36 H46 Cl2 N2 O5 Ru'
_chemical_formula_weight         758.72
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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_date             2005-08-31T14:37:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.221(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6327(18)
_cell_length_b                   10.4005(13)
_cell_length_c                   26.417(3)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      32.21
_cell_measurement_theta_min      3.09
_cell_volume                     3674.0(8)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
        (compiled Jun  6 2003,13:53:32)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
        (compiled Jun  6 2003,13:53:32)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
        (compiled Jun  6 2003,13:53:32)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       \f
_diffrn_orient_matrix_UB_11      -0.0000704345
_diffrn_orient_matrix_UB_12      0.0542659321
_diffrn_orient_matrix_UB_13      -0.0162587819
_diffrn_orient_matrix_UB_21      0.0227944214
_diffrn_orient_matrix_UB_22      -0.0372477445
_diffrn_orient_matrix_UB_23      -0.0170196895
_diffrn_orient_matrix_UB_31      -0.047895478
_diffrn_orient_matrix_UB_32      -0.0178574684
_diffrn_orient_matrix_UB_33      -0.0139751632
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_av_unetI/netI     0.2105
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            37120
_diffrn_reflns_theta_full        32.21
_diffrn_reflns_theta_max         32.21
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.6140
_exptl_absorpt_correction_T_max  0.9590
_exptl_absorpt_correction_T_min  0.7805
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(see. N.W. Alcock (1970), Cryst. Computing, p. 271)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       needle
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.82
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         12202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.82
_refine_ls_R_factor_all          0.155
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0178P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                5221
_reflns_number_total             12202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja063186wsi20060506_072607.cif
_cod_data_source_block           mb041004
_cod_database_code               4110988
_exptl_absorpt_correction_t_ave  0.9168