Ruthenium Olefin Metathesis Catalysts Containing Fluoride
Guidone, Stefano; Songis, Olivier; Falivene, Laura; Nahra, Fady; Slawin, Alexandra M. Z.; Jacobsen, Heiko; Cavallo, Luigi; Cazin, Catherine S. J.; ACS Catalysis 5 (2015) 3932–; doi:10.1021/acscatal.5b00219

data_4513045
_publ_section_title
;
 Ruthenium Olefin Metathesis Catalysts Containing Fluoride
;
_journal_issue                   7
_journal_name_full               'ACS Catalysis'
_journal_page_first              3932
_journal_paper_doi               10.1021/acscatal.5b00219
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         'C45 H57 F2 N2 O3 P Ru'
_chemical_formula_sum            'C45 H57 F2 N2 O3 P Ru'
_chemical_formula_weight         844.00
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                94.901(12)
_cell_angle_beta                 90.209(13)
_cell_angle_gamma                99.166(10)
_cell_formula_units_Z            2
_cell_length_a                   9.123(4)
_cell_length_b                   10.569(5)
_cell_length_c                   21.751(9)
_cell_measurement_reflns_used    3680
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      3.23
_cell_volume                     2062.6(16)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_collection
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.353
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13043
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             884.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.720
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7233
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1150P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1718
_reflns_number_gt                5134
_reflns_number_total             7233
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cs5b00219_si_002.cif
_cod_data_source_block           Caz-1F2
_cod_depositor_comments
'Adding full bibliography for 4513044--4513045.cif.'
_cod_original_cell_volume        2062.5(16)
_cod_database_code               4513045