Diastereoselective Proton Transfer: A Route to Enantiomerically Pure Half-Sandwich Rhenium Complexes
Frank Bock; Frank Fischer; Wolfdieter A. Schenk; Journal of the American Chemical Society 128 (2006) 68–69; doi:10.1021/ja057089z

data_4110349
_publ_contact_author
; 
             Prof. Dr. Wolfdieter A. Schenk
             Institut f\"ur Anorganische Chemie
             Universit\"at W\"urzburg
             Am Hubland
             D-97074 W\"urzburg
             Germany
;
_publ_contact_author_email       wolfdieter.schenk@mail.uni-wuerzburg.de
_publ_contact_author_fax         '+49 931 8884605'
_publ_contact_author_phone       '+49 931 8885259'
_publ_section_title
;
 Diastereoselective Proton Transfer: A Route to Enantiomerically Pure
 Half-Sandwich Rhenium Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              68
_journal_page_last               69
_journal_paper_doi               10.1021/ja057089z
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C21 H26 N2 O4 P Re S'
_chemical_formula_weight         619.67
_chemical_name_common            like-[CpRe(NO){P(Me)(Ph)(C6H4o-NMe2)}]O3SMe
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_cell_angle_beta                 99.3850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6147(7)
_cell_length_b                   11.4910(8)
_cell_length_c                   18.4226(12)
_cell_measurement_reflns_used    5940
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.201
_cell_measurement_theta_min      2.243
_cell_volume                     2217.0(3)
_computing_cell_refinement       'SAINT-NT V5/6.0'
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_computing_molecular_graphics    'XP in SHELXTL-97'
_computing_publication_material  'XP in SHELXTL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24761
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    5.678
_exptl_absorpt_correction_T_max  0.32
_exptl_absorpt_correction_T_min  0.227861
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS2.0 (Sheldrick 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         5.544
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         5147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+11.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                4788
_reflns_number_total             5147
_reflns_threshold_expression     >2sigma(I)
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_cod_data_source_block           05fabol
_cod_database_code               4110349