Enantioselective Intramolecular Cyclopropanation ofcis-Alkenes by Chiral Ruthenium(II) Schiff Base Catalysts and Crystal Structures of (Schiff base)ruthenium Complexes Containing Carbene, PPh3, and CO Ligands
Li, Gong-Yong; Zhang, Jing; Chan, Philip Wai Hong; Xu, Zhen-Jiang; Zhu, Nianyong; Che, Chi-Ming; Organometallics 25 (2006) 1676–; doi:10.1021/om051009i

data_4074927
_publ_section_title
;
 Enantioselective Intramolecular Cyclopropanation ofcis-Alkenes by Chiral
 Ruthenium(II) Schiff Base Catalysts and Crystal Structures of (Schiff
 base)ruthenium Complexes Containing Carbene, PPh3, and CO Ligands
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1676
_journal_paper_doi               10.1021/om051009i
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C39.25 H36.75 Br4 N4 O4.25 Ru'
_chemical_formula_weight         1053.18
_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                106.689(4)
_cell_angle_beta                 99.487(4)
_cell_angle_gamma                91.450(4)
_cell_formula_units_Z            4
_cell_length_a                   12.508(2)
_cell_length_b                   17.364(3)
_cell_length_c                   20.387(4)
_cell_measurement_temperature    294(2)
_cell_volume                     4170.9(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1690
_diffrn_reflns_av_sigmaI/netI    0.4992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23644
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    4.251
_exptl_absorpt_correction_T_max  0.5495
_exptl_absorpt_correction_T_min  0.3432
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2073
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.782
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.403
_refine_ls_extinction_coef       0.0227(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   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         14655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.3260
_refine_ls_R_factor_gt           0.0979
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2122
_refine_ls_wR_factor_ref         0.2906
_reflns_number_gt                3948
_reflns_number_total             14655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om051009isi20051122_065014.cif
_cod_data_source_block           zj65
_cod_depositor_comments
;

2026-02-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         2106.37
_cod_original_formula_units_Z            2
_cod_original_cell_volume        4170.9(12)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C78.50 H73.50 Br8 N8 O8.50 Ru2'
_cod_database_code               4074927