Emergence of Solution-Phase Homochirality via Crystal Engineering of Amino Acids
Martin Klussmann; Toshiko Izumi; Andrew J. P. White; Alan Armstrong; Donna G. Blackmond; Journal of the American Chemical Society 129 (2007) 7657–7660; doi:10.1021/ja0708870

data_4109539
_publ_section_title
;
 Emergence of Solution-Phase Homochirality via Crystal Engineering of
 Amino Acids
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7657
_journal_page_last               7660
_journal_paper_doi               10.1021/ja0708870
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         '(C9 H11 N O2), (C4 H4 O4)'
_chemical_formula_sum            'C13 H15 N O6'
_chemical_formula_weight         281.26
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.67(4)
_cell_angle_beta                 78.00(4)
_cell_angle_gamma                84.17(4)
_cell_formula_units_Z            2
_cell_length_a                   5.499(3)
_cell_length_b                   11.661(5)
_cell_length_c                   11.909(5)
_cell_measurement_reflns_used    1928
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      62.6239
_cell_measurement_theta_min      4.1742
_cell_volume                     675.1(6)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_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      173(2)
_diffrn_detector_area_resol_mean 8.2556
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54248
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4533
_diffrn_reflns_theta_full        62.90
_diffrn_reflns_theta_max         62.90
_diffrn_reflns_theta_min         4.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET) 
(compiled Oct 18 2006,16:28:17) 
empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       needles
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2092
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0885P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                1355
_reflns_number_total             2092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0708870si20070207_060024.cif
_cod_data_source_block           DL-phenylalanine-fumaric_acid
_cod_original_cell_volume        675.1(5)
_cod_database_code               4109539