Three-Point versus Two-Point Attachment of (R)- and (S)-Amino Acid Methyl Esters to a Cobalt(III) Chiroporphyrin: Implications for the Analysis of Amino Acid Enantiomers by 1H NMR Spectroscopy
Magalie Claeys-Bruno; Dawn Toronto; Jacques Pécaut; Michel Bardet; Jean-Claude Marchon; Journal of the American Chemical Society 123 (2001) 11067–11068; doi:10.1021/ja016494x

data_4115771
_publ_section_title
;
 Three-Point versus Two-Point Attachment of (R)- and (S)-Amino Acid Methyl
 Esters to a Cobalt(III) Chiroporphyrin: Implications for the Analysis of
 Amino Acid Enantiomers by 1H NMR Spectroscopy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11067
_journal_page_last               11068
_journal_paper_doi               10.1021/ja016494x
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C72 H82 Cl13 Co N6 O14'
_chemical_formula_weight         1775.22
_chemical_name_systematic
;
 ?
;
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7375(6)
_cell_length_b                   22.5981(13)
_cell_length_c                   31.3184(15)
_cell_measurement_temperature    193(2)
_cell_volume                     8307.1(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.886
_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
_diffrn_reflns_av_R_equivalents  0.0760
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_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_theta_full        29.50
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_exptl_absorpt_coefficient_mu    0.687
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_exptl_crystal_F_000             3664
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_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.825
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1800
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_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0809P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                7475
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