Synthesis of a Cofacial Schiff-Base Dimanganese(III) Complex for Asymmetric Catalytic Oxidation of Sulfides
Masakazu Hirotsu; Naoki Ohno; Takashi Nakajima; Keiji Ueno; Chemistry Letters 34 (2005) 848–; doi:10.1246/cl.2005.848

data_8000062
_publ_section_title
;
 Synthesis of a Cofacial Schiff-Base Dimanganese(III) Complex for
 Asymmetric Catalytic Oxidation of Sulfides
;
_journal_issue                   6
_journal_name_full               'Chemistry Letters'
_journal_page_first              848
_journal_paper_doi               10.1246/cl.2005.848
_journal_volume                  34
_journal_year                    2005
_chemical_formula_iupac          'C29 H22 O5'
_chemical_formula_moiety         'C29 H22 O5'
_chemical_formula_sum            'C29 H22 O5'
_chemical_formula_weight         450.48
_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'
_audit_creation_date             'September 2, 2003'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 91.68(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.668(2)
_cell_length_b                   19.732(2)
_cell_length_c                   13.264(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295.2
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      10.1
_cell_volume                     2267.6(7)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'SHELXL97 (Sheldrick et al., 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick et al., 1997)'
_diffrn_ambient_temperature      295.2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.145
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5532
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             944.00
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       0.0034
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         1965
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.2169
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.0170
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0743P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1841
_reflns_number_gt                1965
_reflns_number_total             5200
_reflns_threshold_expression     F>4\s(F)
_cod_database_code               8000062