Impact of NHC Ligand Conformation and Solvent Concentration on the Ruthenium-Catalyzed Ring-Closing Metathesis Reaction
Michele Gatti; Ludovic Vieille-Petit; Xinjun Luan; Ronaldo Mariz; Emma Drinkel; Anthony Linden; Reto Dorta; Journal of the American Chemical Society 131 (2009) 9498–9499; doi:10.1021/ja903554v

data_4104675
_publ_section_title
;
 Impact of NHC Ligand Conformation and Solvent Concentration on the
 Ruthenium-Catalyzed Ring-Closing Metathesis Reaction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9498
_journal_page_last               9499
_journal_paper_doi               10.1021/ja903554v
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C51 H58 Cl2 N2 O Ru'
_chemical_formula_sum            'C51 H58 Cl2 N2 O Ru'
_chemical_formula_weight         886.94
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 104.0107(8)
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_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     8992.1(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO-SMN and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 '65 mm CCD camera on \k goniostat'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
'Nonius KappaCCD area-detector diffractometer'
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_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'Nonius FR590 sealed tube generator'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.0461
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_diffrn_reflns_limit_h_max       25
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_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       43
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_diffrn_reflns_number            46015
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            green
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_exptl_crystal_F_000             3712
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_exptl_crystal_size_min          0.10
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_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         7847
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+30.0733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                6524
_reflns_number_total             7858
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja903554v_si_003.cif
_cod_data_source_block           DT0917
_cod_database_code               4104675