#------------------------------------------------------------------------------
#$Date: 2017-04-05 14:13:49 +0200 (Wed 05 de Apr de 2017) $
#$Revision: 195195 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/10/2311087.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2311087
loop_
_publ_author_name
'Hoser, Anna A.'
'Madsen, Anders Ø.'
_publ_section_title
;
 Dynamic quantum crystallography: lattice-dynamical models refined against
 diffraction data. II. Applications to <small>L</small>-alanine,
 naphthalene and xylitol
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section A'
_journal_page_first              102
_journal_page_last               114
_journal_paper_doi               10.1107/S2053273316018994
_journal_volume                  73
_journal_year                    2017
_chemical_formula_sum            'C3 H7 N O2'
_chemical_formula_weight         89.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.928
_cell_length_b                   12.260
_cell_length_c                   5.794
_cell_measurement_temperature    293(2)
_cell_volume                     421.092
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71100
_diffrn_reflns_av_R_equivalents  0.2147
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2534
_diffrn_reflns_theta_full        50.16
_diffrn_reflns_theta_max         50.16
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    0.117
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             192
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.9(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.742
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         2533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.742
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0288
_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/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                2395
_reflns_number_total             2533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Lalanine_631g_5.cif
_cod_data_source_block           Lala_631G_5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity' tag as specified in the
replacement file
'/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 2311087--2311090.cif.
;
_cod_original_cell_volume        421.1
_cod_database_code               2311087
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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
HA H 0.419(3) 0.2359(12) 0.345(3) 0.016 Uani 1 1 d
H1 H 0.763(3) 0.1783(13) 0.203(3) 0.017 Uani 1 1 d
H2 H 0.583(2) 0.1472(13) 0.030(3) 0.017 Uani 1 1 d
OT2 O 0.44071(6) 0.18413(3) 0.76125(6) 0.006 Uani 1 1 d
NT N 0.64717(6) 0.13751(3) 0.18299(7) 0.005 Uani 1 1 d
CA C 0.46638(6) 0.16106(3) 0.35447(7) 0.005 Uani 1 1 d
CT C 0.55404(7) 0.14081(3) 0.59986(7) 0.004 Uani 1 1 d
HB1 H 0.198(3) 0.1089(13) 0.150(3) 0.025 Uani 1 1 d
HB2 H 0.140(2) 0.1061(12) 0.415(4) 0.024 Uani 1 1 d
CB C 0.25979(7) 0.09074(4) 0.30317(8) 0.007 Uani 1 1 d
H3 H 0.698(3) 0.0645(13) 0.189(3) 0.018 Uani 1 1 d
OT1 O 0.72701(6) 0.08374(3) 0.62442(6) 0.007 Uani 1 1 d
HB3 H 0.298(3) 0.0119(13) 0.308(4) 0.025 Uani 1 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
HA 0.01977 0.01082 0.01795 0.00065 0.00002 0.00325
H1 0.01425 0.01949 0.01798 -0.00126 0.00082 -0.00531
H2 0.01852 0.02120 0.01011 0.00041 -0.00109 -0.00004
OT2 0.00747 0.00765 0.00423 -0.00059 0.00042 0.00229
NT 0.00586 0.00624 0.00436 -0.00006 0.00045 0.00002
CA 0.00530 0.00498 0.00390 -0.00006 -0.00018 0.00040
CT 0.00503 0.00471 0.00371 -0.00016 -0.00012 0.00049
HB1 0.02614 0.03300 0.01617 0.00473 -0.00944 -0.00595
HB2 0.01700 0.03297 0.02304 -0.00457 0.00818 -0.00324
CB 0.00644 0.00860 0.00631 -0.00026 -0.00046 -0.00147
H3 0.01905 0.01323 0.02216 0.00139 0.00278 0.00465
OT1 0.00666 0.00769 0.00590 0.00036 -0.00024 0.00263
HB3 0.02696 0.01260 0.03416 -0.00139 -0.00250 -0.00087
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
NT CA CB 109.74(3)
NT CA CT 110.07(3)
CB CA CT 111.14(3)
OT1 CT OT2 125.83(4)
OT1 CT CA 118.31(4)
OT2 CT CA 115.86(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
OT2 CT 1.2680(5)
NT CA 1.4897(5)
CA CB 1.5269(6)
CA CT 1.5340(6)
CT OT1 1.2494(5)
