Peptide-catalyzed kinetic resolution of planar-chiral metallocenes
Midori Akiyama; Kengo Akagawa; Hidetake Seino; Kazuaki Kudo; Chem.Commun. 50 (2014) 7893–; doi:10.1039/C4CC03266G

data_7115274
_publ_section_title
;
 Peptide-catalyzed kinetic resolution of planar-chiral metallocenes
;
_journal_name_full               Chem.Commun.
_journal_page_first              7893
_journal_paper_doi               10.1039/C4CC03266G
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C14 H14 Fe I N O4'
_chemical_formula_sum            'C14 H14 Fe I N O4'
_chemical_formula_weight         443.02
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.523(5)
_cell_angle_beta                 97.073(4)
_cell_angle_gamma                101.321(6)
_cell_formula_units_Z            2
_cell_length_a                   6.997(3)
_cell_length_b                   7.231(3)
_cell_length_c                   15.311(6)
_cell_measurement_reflns_used    2853
_cell_measurement_temperature    113
_cell_measurement_theta_max      30.64
_cell_measurement_theta_min      2.69
_cell_volume                     750.9(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9145
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.073
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             432.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.570
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3556
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0233P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0484
_reflns_number_gt                3058
_reflns_number_total             3556
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4cc03266g2.cif
_cod_data_source_block           sample1
_cod_database_code               7115274