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_8000063
_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          'C77 H89 F12 N4 Mn2 O13.50 Sb2'
_chemical_formula_moiety         'C77 H89 F12 N4 Mn2 O13.50 Sb2'
_chemical_formula_sum            'C77 H89 F12 Mn2 N4 O13.5 Sb2'
_chemical_formula_weight         1867.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_audit_creation_date             'September 22, 2003'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90.244(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.8627(7)
_cell_length_b                   13.0340(5)
_cell_length_c                   19.6598(9)
_cell_measurement_reflns_used    27294
_cell_measurement_temperature    113.2
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      1.3
_cell_volume                     4064.7(3)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_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      113.2
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku RAXIS-IV'
_diffrn_measurement_method       \w
_diffrn_radiation_collimation    '0.3 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30442
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    1.050
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1894.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         2.031
_refine_diff_density_min         -1.282
_refine_ls_abs_structure_Flack   0.01(1)
_refine_ls_extinction_coef       0.0097(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         17925
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0999P)^2^+2.3946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                16703
_reflns_number_total             17925
_reflns_threshold_expression     F>4\s(F)
_cod_depositor_comments
;
 Changing the space group from 'P 1 21/c 1' to 'P 1 21 1' after consulting
 the original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-10
;
_cod_original_sg_symbol_H-M      'P 1 21 1'
_cod_original_formula_sum        'C77 H89 F12 N4 Mn2 O13.50 Sb2'
_cod_database_code               8000063