Chiral Distortion in a MnIV(salen)(N3)2 Derived from Jacobsen's Catalyst as a Possible Conformation Model for Its Enantioselective Reactions
Kurahashi, Takuya; Fujii, Hiroshi; Inorganic Chemistry 47 (2008) 7556–7567; doi:10.1021/ic800443q

data_4338709
_publ_section_title
;
 Chiral Distortion in a MnIV(salen)(N3)2 Derived from Jacobsen's
 Catalyst as a Possible Conformation Model for Its Enantioselective
 Reactions
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7556
_journal_page_last               7567
_journal_paper_doi               10.1021/ic800443q
_journal_volume                  47
_journal_year                    2008
_chemical_absolute_configuration rm
_chemical_formula_sum            'C37 H54 Cl2 Mn N8 O2'
_chemical_formula_weight         768.73
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.1332(13)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   14.707(4)
_cell_length_b                   24.208(7)
_cell_length_c                   22.818(6)
_cell_measurement_reflns_used    8292
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     8124(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            62516
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3256.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.75
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  13613 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.13(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1803
_refine_ls_number_reflns         32506
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.0060
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1146P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2644
_reflns_number_gt                18830
_reflns_number_total             32506
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_duplicate_entry             4305457
_cod_data_source_file            ic800443q-file005.cif
_cod_data_source_block           '__3'
_cod_original_formula_sum        'C148 H216 Cl8 Mn4 N32 O8 '
_cod_database_code               4338709