Rational Design and Evaluation of Upgraded Grubbs/Hoveyda Olefin Metathesis Catalysts: Polyfunctional Benzylidene Ethers on the Test Bench
Bieniek, Michał; Samojłowicz, Cezary; Sashuk, Volodymyr; Bujok, Robert; Śledź, Paweł; Lugan, Noël; Lavigne, Guy; Arlt, Dieter; Grela, Karol; Organometallics 30 (2011) 4144–; doi:10.1021/om200463u

data_4064964
_publ_section_title
;
 Rational Design and Evaluation of Upgraded Grubbs/Hoveyda Olefin
 Metathesis Catalysts: Polyfunctional Benzylidene Ethers on the Test Bench
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4144
_journal_paper_doi               10.1021/om200463u
_journal_volume                  30
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '2(C32 H38 Cl2 N2 O2 Ru), C H4 O'
_chemical_formula_sum            'C65 H80 Cl4 N4 O5 Ru2'
_chemical_formula_weight         1341.27
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-05-24T18:06:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                74.472(9)
_cell_angle_beta                 73.584(9)
_cell_angle_gamma                70.246(10)
_cell_formula_units_Z            1
_cell_length_a                   10.9701(11)
_cell_length_b                   11.0589(13)
_cell_length_c                   15.1717(15)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      32.0638
_cell_measurement_theta_min      2.7015
_cell_measurement_wavelength     0.71073
_cell_volume                     1631.2(3)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur (Oxford Diffraction)'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      0.0662663037
_diffrn_orient_matrix_UB_12      -0.0167707168
_diffrn_orient_matrix_UB_13      0.0052816304
_diffrn_orient_matrix_UB_21      0.0227669194
_diffrn_orient_matrix_UB_22      -0.0273205302
_diffrn_orient_matrix_UB_23      -0.0410364226
_diffrn_orient_matrix_UB_31      0.0056555812
_diffrn_orient_matrix_UB_32      0.0615781442
_diffrn_orient_matrix_UB_33      -0.0274451147
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12505
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.9454
_exptl_absorpt_correction_T_min  0.7557
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        a grid of  8 x  8 x  8 =   512 sampling points was used
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         6608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                5117
_reflns_number_total             6608
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om200463u_si_004.cif
_cod_data_source_block           Ket2
_cod_database_code               4064964