Highly efficient epoxidation of cyclic alkenes catalyzed by ruthenium complex
Qi, Jian Ying; Qiu, Li Qin; Lam, Kim Hung; Yip, Chiu Wing; Zhou, Zhong Yuan; Chan, Albert S. C.; Chemical Communications (Cambridge, United Kingdom)  (2003) 1058–1059; doi:10.1039/b212899c

data_7113876
_publ_section_title
;
 Highly efficient epoxidation of cyclic alkenes catalyzed by ruthenium
 complex
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   9
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1058
_journal_page_last               1059
_journal_paper_doi               10.1039/b212899c
_journal_year                    2003
_chemical_formula_moiety         'C24 H17 Cl4 N4 O2 Ru, (C2 H6 O)'
_chemical_formula_sum            'C26 H23 Cl4 N4 O3 Ru'
_chemical_formula_weight         682.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 115.723(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.706(2)
_cell_length_b                   13.6138(17)
_cell_length_c                   15.7145(19)
_cell_measurement_reflns_used    8841
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     3219.8(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL NT'
_computing_molecular_graphics    'Bruker SHELXTL NT'
_computing_publication_material  'Bruker SHELXTL NT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0879
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21254
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.8903
_exptl_absorpt_correction_T_min  0.8484
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; SHELXTL NT'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         7385
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                3995
_reflns_number_total             7385
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7104092
_cod_data_source_file            b212899c.txt
_cod_data_source_block           qjy8
_cod_original_cell_volume        3219.7(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7113876