Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals.
Görbitz, Carl Henrik; Dalhus, Bjørn; Day, Graeme M.; Physical chemistry chemical physics : PCCP 12 (2010) 8466–8477; doi:10.1039/c004055j

data_7212709
_publ_section_title
;
 Pseudoracemic amino acid complexes: blind predictions for flexible
 two-component crystals.
;
_journal_issue                   30
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              8466
_journal_page_last               8477
_journal_paper_doi               10.1039/c004055j
_journal_volume                  12
_journal_year                    2010
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C6 H13 N O2, C6 H13 N O2'
_chemical_formula_sum            'C12 H26 N2 O4'
_chemical_formula_weight         262.35
_chemical_name_common            L-allo-isoleucine:D-leucine
_chemical_name_systematic
;
(S,R)-2-amino-3-methylpentanoic acid:R-2-amino-4-methylpentaoic acid
;
_space_group_IT_number           1
_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
_cell_angle_alpha                87.4160(10)
_cell_angle_beta                 88.9940(10)
_cell_angle_gamma                69.4310(10)
_cell_formula_units_Z            1
_cell_length_a                   5.23570(10)
_cell_length_b                   5.42510(10)
_cell_length_c                   13.5733(2)
_cell_measurement_reflns_used    3000
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      40.51
_cell_measurement_theta_min      3.00
_cell_volume                     360.593(11)
_computing_cell_refinement       'SAINT+ (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT+ (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method
'Sets of exposures each taken over 0.3\% \w rotation'
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9984
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         40.51
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9700
_exptl_absorpt_correction_T_min  0.8000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       plate
_exptl_crystal_F_000             144
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         6493
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0629P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1073
_reflns_number_observed          5779
_reflns_number_total             6493
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            c004055j.txt
_cod_data_source_block           I
_cod_database_code               7212709