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_4115768
_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            'C57 H79 Cl Co N6 O15.5'
_chemical_formula_weight         1190.64
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.3470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.39840(10)
_cell_length_b                   21.2100(4)
_cell_length_c                   12.5746(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2990.60(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0798
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12213
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.402
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_exptl_crystal_F_000             1262
_refine_diff_density_max         2.212
_refine_diff_density_min         -0.713
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         7913
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0975
_refine_ls_shift/su_max          0.240
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1949P)^2^+3.9484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja016494x_s2_1.cif
_cod_data_source_block           Rala
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C57 H79 Cl Co N6 O15.50'
_cod_database_code               4115768