<small>L</small>-Threonine at 12 K
Jan Janczak; Dieter Zobel; Peter Luger; Acta Crystallographica Section C 53 (1997) 1901–1904; doi:10.1107/S0108270197011414

data_2006881
_publ_section_title
;
 <small>L</small>-Threonine at 12 K
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1901
_journal_page_last               1904
_journal_paper_doi               10.1107/S0108270197011414
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          C4H9NO3
_chemical_formula_moiety         CH3CH(OH)CH(NH2)COOH
_chemical_formula_structural     'see scheme (I)'
_chemical_formula_sum            'C4 H9 N O3'
_chemical_formula_weight         119.12
_chemical_name_common            L-threonine
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   13.628(2)
_cell_length_b                   7.6180(10)
_cell_length_c                   5.1100(10)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    12
_cell_measurement_theta_max      30
_cell_measurement_theta_min      15
_cell_volume                     530.51(15)
_computing_cell_refinement       'Stoe AED diffractometer software(?)'
_computing_data_collection       'Huber 4-circle diffractometer software(?)'
_computing_data_reduction        'Stoe AED diffractometer software(?)'
_computing_molecular_graphics
;
ORTEPII (Johnson, 1971), SCHAKAL92 (Keller, 1992)
;
_computing_publication_material  xtal3.2_BONDLA_CIFIO
_computing_structure_refinement  xtal3.2_CRYLSQ
_computing_structure_solution    'xtal3.2 (Hall, Flack & Stewart, 1992)'
_diffrn_ambient_temperature      12
_diffrn_measurement_device       'Stoe AED or Huber 4-circle?'
_diffrn_measurement_method       '\w--2\q scans'
_diffrn_radiation_monochromator  Pd-filter
_diffrn_radiation_source         Ag
_diffrn_radiation_type           AgK\a_(X-ray_tube)
_diffrn_radiation_wavelength     0.5609
_diffrn_reflns_av_R_equivalents  .021
_diffrn_reflns_av_sigmaI/netI    .031
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2141
_diffrn_reflns_reduction_process 'Stoe AED diffractometer software'
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0.9
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      1.45
_exptl_crystal_density_method
;
floation in C~6~H~6~/CCl~4~ at room
temperature
;
_exptl_crystal_description       prism
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.33
_refine_diff_density_max         .406
_refine_diff_density_min         -.336
_refine_ls_abs_structure_details 'Flack (1983) parameter = 0.0(1)'
_refine_ls_abs_structure_Flack   0.0(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   5.856
_refine_ls_goodness_of_fit_obs   2.866
_refine_ls_hydrogen_treatment    H-isotropic
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1066
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .034
_refine_ls_R_factor_obs          .026
_refine_ls_shift/esd_max         .00276
_refine_ls_shift/esd_mean        .00036
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .063
_refine_ls_wR_factor_obs         .030
_reflns_number_observed          1066
_reflns_number_total             1132
_reflns_observed_criterion       >2sigma(F)
_cod_data_source_file            sx1034.cif
_cod_data_source_block           1
_cod_original_cell_volume        530.50(10)
_cod_database_code               2006881