Simple and Highly Z-Selective Ruthenium-Based Olefin Metathesis Catalyst
Giovanni Occhipinti; Fredrik R. Hansen; Karl W. Törnroos; Vidar R. Jensen; Journal of the American Chemical Society 135 (2013) 3331–3334; doi:10.1021/ja311505v

data_4119407
_publ_contact_author_address
;
Department of Chemistry,
University of Bergen,
All\'egaten 41,
N-5007 Bergen,
Norway
;
_publ_contact_author_email       karl.tornroos@uib.no
_publ_contact_author_name
;
Prof. Karl Wilhelm T\"ornroos
;
_publ_section_title
;
 Simple and Highly Z-Selective Ruthenium-Based Olefin Metathesis Catalyst
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3331
_journal_page_last               3334
_journal_paper_doi               10.1021/ja311505v
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C55 H55 Cl N2 O Ru S, C5 H12, C H2 Cl2'
_chemical_formula_sum            'C61 H69 Cl3 N2 O Ru S'
_chemical_formula_weight         1085.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                102.8890(10)
_cell_angle_beta                 108.2060(10)
_cell_angle_gamma                111.6500(10)
_cell_formula_units_Z            2
_cell_length_a                   12.3748(6)
_cell_length_b                   15.7804(7)
_cell_length_c                   17.1069(8)
_cell_measurement_reflns_used    9647
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      32.57
_cell_measurement_theta_min      2.38
_cell_volume                     2724.4(2)
_computing_cell_refinement
;
Bruker (2008). SAINT, version 7.56A, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_data_collection
;
Bruker (2008). APEX2, version 2008.5-0, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_data_reduction
;
Bruker (2008). SAINT, version 7.56A, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_molecular_graphics
;
Brandenburg, K. (2009). DIAMOND. Version 3.2c. Crystal Impact GbR, Bonn, 
Germany.
;
_computing_publication_material
;
Bruker AXS (2008). SHELXTL. Version 2008/1. Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_structure_refinement
;
Sheldrick, G. M. (2008). Acta Crystallographica, A64, 112-122.
;
_computing_structure_solution
;     
Sheldrick, G. M. (2008). Acta Crystallographica, A64, 112-122.
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker TXS Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52766
_diffrn_reflns_theta_full        32.59
_diffrn_reflns_theta_max         32.59
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.8088
_exptl_absorpt_correction_T_min  0.6393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS version 2008/1, G.M Sheldrick, University of 
G\"ttingen, Germany, 2008.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.43
_refine_diff_density_max         2.086
_refine_diff_density_min         -1.450
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         19699
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0552P)^2^+2.6436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                18447
_reflns_number_total             19699
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja311505v_si_002.cif
_cod_data_source_block           Compound2
_cod_database_code               4119407