Kinetic Resolution of Planar-Chiral Ferrocenes by Molybdenum-Catalyzed Enantioselective Metathesis
Ogasawara, Masamichi; Watanabe, Susumu; Fan, Liyan; Nakajima, Kiyohiko; Takahashi, Tamotsu; Organometallics 25 (2006) 5201–; doi:10.1021/om0608298

data_4074572
_publ_section_title
;
 Kinetic Resolution of Planar-Chiral Ferrocenes by Molybdenum-Catalyzed
 Enantioselective Metathesis
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5201
_journal_paper_doi               10.1021/om0608298
_journal_volume                  25
_journal_year                    2006
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C23 H32 Fe '
_chemical_formula_sum            'C23 H32 Fe'
_chemical_formula_weight         364.35
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 122.141(16)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.411(8)
_cell_length_b                   10.432(4)
_cell_length_c                   14.034(7)
_cell_measurement_reflns_used    8724
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2034.4(17)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10095
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             784.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.46
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1823 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2459
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.0238
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0030Fo^2^ + 1.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1670
_reflns_number_gt                2013
_reflns_number_total             4282
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om0608298si20060911_102147.cif
_cod_data_source_block           '_tt35'
_cod_original_cell_volume        2034.3(16)
_cod_original_formula_sum        'C23 H32 Fe '
_cod_database_code               4074572