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_4074926
_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            'C38 H33 Cl3 I4 N4 O2 Ru'
_chemical_formula_weight         1292.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.725(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.799(7)
_cell_length_b                   14.783(6)
_cell_length_c                   17.330(7)
_cell_measurement_temperature    294(2)
_cell_volume                     4198(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.1122
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28948
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    3.544
_exptl_absorpt_correction_T_max  0.5375
_exptl_absorpt_correction_T_min  0.3461
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.550
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.08(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         18888
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.823
_refine_ls_shift/su_mean         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1579
_reflns_number_gt                10489
_reflns_number_total             18888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om051009isi20051122_064912.cif
_cod_data_source_block           zjl59
_cod_depositor_comments
;

2026-02-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C76 H66 Cl6 I8 N8 O4 Ru2'
_cod_original_formula_weight         2585.41
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4074926