Influence ofsynandantiConfigurations of NHC Backbone on Ru-Catalyzed Olefin Metathesis
Grisi, Fabia; Mariconda, Annaluisa; Costabile, Chiara; Bertolasi, Valerio; Longo, Pasquale; Organometallics 28 (2009) 4988–; doi:10.1021/om900497q

data_4069904
_publ_section_title
;
 Influence ofsynandantiConfigurations of NHC Backbone on Ru-Catalyzed
 Olefin Metathesis
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4988
_journal_paper_doi               10.1021/om900497q
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C41 H43 Cl2 N5 Ru'
_chemical_formula_sum            'C41 H43 Cl2 N5 Ru'
_chemical_formula_weight         777.77
_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                74.3271(13)
_cell_angle_beta                 84.0189(13)
_cell_angle_gamma                78.7124(8)
_cell_formula_units_Z            2
_cell_length_a                   9.2274(2)
_cell_length_b                   12.1039(3)
_cell_length_c                   17.2428(4)
_cell_measurement_reflns_used    23230
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      3.38
_cell_volume                     1815.65(7)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1995), PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f scans and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23230
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'SORTAV (R.H. Blessing, Acta Crystallogr., 1955, A51, 33)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.0092(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         8560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0431P)^2^+0.3370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                6497
_reflns_number_total             8560
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om900497q_si_002.cif
_cod_data_source_block           (15)
_cod_database_code               4069904