Asymmetric Epoxidation of 1,2-Dihydronaphthalene Catalyzed by Manganese Chiroporphyrins: Stereoinduction Directed by Steric Exclusion
Céline Pérollier; Jacques Pécaut; René Ramasseul; Jean-Claude Marchon; Inorganic Chemistry 38 (1999) 3758–3759; doi:10.1021/ic990295l

data_4322218
_publ_section_title
;
 Asymmetric Epoxidation of 1,2-Dihydronaphthalene Catalyzed by Manganese
 Chiroporphyrins: Stereoinduction Directed by Steric Exclusion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3758
_journal_page_last               3759
_journal_paper_doi               10.1021/ic990295l
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C90 H114 N14 Ni O10'
_chemical_formula_weight         1610.66
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.1891(8)
_cell_length_b                   21.6791(11)
_cell_length_c                   11.9781(6)
_cell_measurement_temperature    193(2)
_cell_volume                     4203.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23071
_diffrn_reflns_theta_full        26.86
_diffrn_reflns_theta_max         26.86
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         8127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.159
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0851P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                5750
_reflns_number_total             8127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990295l_2.cif
_cod_data_source_block           C90H114N14NiO10
_cod_database_code               4322218