#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/7050083.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7050083
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'
_journal_year                    2005
_publ_section_title
;
Neutron diffraction investigations of L- and D-alanine
at different temperatures: The search for structural evidence for
parity violation
;
loop_
_publ_author_name
'C. Wilson'
'Minakshi Ghosh'
'L. Johnson'
'Dean Myles'
'Wenging Wang.'
_chemical_formula_sum            'C3 H7 N O2'
_chemical_formula_weight         89.00
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
_cell_length_a                   5.942(3)
_cell_length_b                   12.261(5)
_cell_length_c                   5.7850(3)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     421.47
_cell_formula_units_Z            4
_cell_measurement_temperature    60(1)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      ?
_exptl_crystal_description       'irregular prism'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          3.0
_exptl_crystal_size_mid          3.0
_exptl_crystal_size_min          2.0
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5.87
_exptl_absorpt_coefficient_mu    '2.610, at 1 Angstrom'
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.26
_exptl_absorpt_correction_T_max  0.64
_exptl_absorpt_process_details
;
The linear absorption coefficient is wavelength dependent
and it is calculated as:
mu = 1.34 + 1.27 * lambda [cm^-1]
;
_diffrn_ambient_temperature      60(1)
_diffrn_radiation_wavelength     0.5-5.0
_diffrn_radiation_type           neutron
_diffrn_radiation_source         'ISIS spallation source'
_diffrn_radiation_monochromator  none
_diffrn_measurement_device       SXD
_diffrn_measurement_method       'time-of-flight LAUE diffraction'
_diffrn_reflns_number            4081
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         ?
_diffrn_reflns_theta_max         ?
_reflns_number_total             1968
_reflns_number_gt                1968
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    'mixed refall'
_refine_ls_extinction_method     'Becker-Coppens Lorentzian model'
_refine_ls_extinction_coef       0.042
_refine_ls_number_reflns         1968
_refine_ls_number_parameters     119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0799
_refine_ls_wR_factor_ref         0.2012
_refine_ls_wR_factor_gt          0.2012
_refine_ls_goodness_of_fit_ref   1.941
_refine_ls_restrained_S_all      1.941
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
H3 H 0.6945(8) -0.0046(5) 0.6949(12) 0.0295(9) Uani 1 1 d . . .
H5 H 0.8706(6) -0.1054(5) 0.5687(10) 0.0273(8) Uani 1 1 d . . .
C3 C 0.73843(18) -0.09060(11) 0.6960(3) 0.01016(17) Uani 1 1 d . . .
H7 H 0.8050(8) -0.1101(5) 0.8673(10) 0.0280(8) Uani 1 1 d . . .
O1 O 0.2728(2) -0.08393(12) 0.3744(3) 0.00942(18) Uani 1 1 d . . .
H1 H 0.2937(6) -0.0581(3) 0.8040(8) 0.0213(6) Uani 1 1 d . . .
O2 O 0.5580(2) -0.18441(12) 0.2386(3) 0.01012(19) Uani 1 1 d . . .
C1 C 0.44528(15) -0.14090(9) 0.3995(2) 0.00686(14) Uani 1 1 d . . .
C2 C 0.53305(16) -0.16124(9) 0.6455(2) 0.00709(14) Uani 1 1 d . . .
N1 N 0.35203(11) -0.13750(7) 0.81662(16) 0.00802(11) Uani 1 1 d . . .
H4 H 0.4157(6) -0.1497(3) 0.9840(7) 0.0196(5) Uani 1 1 d . . .
H2 H 0.5751(6) -0.2482(3) 0.6605(7) 0.0201(5) Uani 1 1 d . . .
H6 H 0.2202(5) -0.1917(3) 0.7913(8) 0.0201(5) Uani 1 1 d . . .