Design of a robust Ru(salen) complex: aziridination with improved turnover number using N-arylsulfonyl azides as precursorsElectronic supplementary information (ESI) available: typical experimental procedures, determination of enantiomeric excess and elementary analysis for complexes 3 and 5. See http://www.rsc.org/suppdata/cc/b4/b407693a/
Omura, Kazufumi; Uchida, Tatsuya; Irie, Ryo; Katsuki, Tsutomu; Chemical Communications  (2004) 2060–2061; doi:10.1039/b407693a

data_7111379
_publ_section_title
;
 Design of a robust Ru(salen) complex: aziridination with improved
 turnover number using N-arylsulfonyl azides as precursorsElectronic
 supplementary information (ESI) available: typical experimental
 procedures, determination of enantiomeric excess and elementary analysis
 for complexes 3 and 5. See http://www.rsc.org/suppdata/cc/b4/b407693a/
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              2060
_journal_page_last               2061
_journal_paper_doi               10.1039/b407693a
_journal_year                    2004
_chemical_formula_moiety         'C71 H59 N7 O3 Ru '
_chemical_formula_sum            'C71 H59 N7 O3 Ru'
_chemical_formula_weight         1159.36
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5262(3)
_cell_length_b                   19.7791(5)
_cell_length_c                   21.9184(6)
_cell_measurement_reflns_used    79588
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     5864.0(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.108
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52980
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.20
_refine_diff_density_min         -0.77
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       0.0005
_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   0.973
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     740
_refine_ls_number_reflns         10325
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                10325
_reflns_number_total             13439
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b407693asup1.cif
_cod_data_source_block           031002
_cod_original_cell_volume        5863.9(3)
_cod_original_sg_symbol_H-M      'P 21 21 21   '
_cod_original_formula_sum        'C71 H59 N7 O3 Ru '
_cod_database_code               7111379