Single-crystal investigation of L-tryptophan with Z' = 16.
Görbitz, Carl Henrik; Törnroos, Karl Wilhelm; Day, Graeme M.; Acta crystallographica. Section B, Structural science 68 (2012) 549–557; doi:10.1107/S0108768112033484

data_2311621
_publ_section_title
;
 Single-crystal investigation of L-tryptophan with Z' = 16.
;
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section B, Structural science'
_journal_page_first              549
_journal_page_last               557
_journal_paper_doi               10.1107/S0108768112033484
_journal_volume                  68
_journal_year                    2012
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C11 H12 N2 O2'
_chemical_formula_sum            'C11 H12 N2 O2'
_chemical_formula_weight         204.23
_chemical_name_systematic
; 
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
;
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 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-97
_cell_angle_alpha                84.421(4)
_cell_angle_beta                 87.694(4)
_cell_angle_gamma                60.102(2)
_cell_formula_units_Z            16
_cell_length_a                   11.430(3)
_cell_length_b                   11.464(4)
_cell_length_c                   35.606(9)
_cell_measurement_reflns_used    50000
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.81
_cell_measurement_theta_min      1.72
_cell_volume                     4025(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEXII CCD diffractometer'
_diffrn_measurement_method
'Sets of exposures each taken over 0.5\%\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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            66471
_diffrn_reflns_theta_full        30.72
_diffrn_reflns_theta_max         30.81
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9865
_exptl_absorpt_correction_T_min  0.9433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.0026(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1338
_refine_ls_number_reflns         24736
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0879
_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^)+(0.0959P)^2^+9.8235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2564
_refine_ls_wR_factor_ref         0.2632
_reflns_number_gt                19659
_reflns_number_total             24736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eb5018sup3.cif
_cod_data_source_block           lwconstr
_cod_original_cell_volume        4025.6(19)
_cod_database_code               2311621