#------------------------------------------------------------------------------
#$Date: 2025-08-19 22:00:13 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301809 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/11/2311102.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_2311102
loop_
_publ_author_name
'Sovago, Ioana'
'Hoser, Anna A.'
'Madsen, Anders Ø.'
_publ_section_title
;
 A combined model of electron density and lattice dynamics refined against
 elastic diffraction data. Thermodynamic properties of crystalline
 <small>L</small>-alanine
;
_journal_coeditor_code           AE5068
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section A'
_journal_page_first              32
_journal_page_last               44
_journal_paper_doi               10.1107/S205327331901355X
_journal_volume                  76
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C3 H7 N O2'
_chemical_formula_sum            'C3 H7 N O2'
_chemical_formula_weight         89.1
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9534(5)
_cell_length_b                   12.2772(10)
_cell_length_c                   5.7882(5)
_cell_measurement_reflns_used    5997
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      58.0
_cell_measurement_theta_min      3.3
_cell_measurement_wavelength     0.71073
_cell_volume                     423.07(6)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Nonius X8 APEXII CCD area-detector'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.027
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5997
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         57.97
_diffrn_reflns_theta_min         3.319
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.7514
_exptl_absorpt_correction_T_min  0.6454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.184
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Flack x determined using 2417 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.10(9)
_refine_ls_extinction_coef       0.27(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   2.291
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         5997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.291
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.082
_refine_ls_wR_factor_ref         0.082
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                5719
_reflns_number_total             5997
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ae5068sup1.cif
_cod_data_source_block           shelx_NoMoRe_dispersion
_cod_depositor_comments
'Adding full bibliography for 2311101--2311106.cif.'
_cod_database_code               2311102
_cod_database_fobs_code          2311102
_shelx_res_file
;

    test.res created by SHELXL-2014/7

TITL lAlanine 23K
CELL  0.71073   5.9534  12.2772   5.7882   90.000   90.000   90.000
ZERR     4.00   0.0005   0.0010   0.0005    0.000    0.000    0.000
LATT  -1
SYMM  1/2 - X, - Y, 1/2 + Z
SYMM  1/2 + X, 1/2 - Y, - Z
SYMM  - X, 1/2 + Y, 1/2 - Z
SFAC  O    N    C    H
UNIT  8 4 12 28
MERG   2
OMIT     0  10   0
OMIT     0   0   6
OMIT     1   2   0
FMAP   2
PLAN   20
ACTA
BOND   $H
CONF
LIST   4
L.S.  10
TEMP  -150.15
WGHT    0.000000
EXTI    0.270413
FVAR       2.93709
O1    1    0.727585    0.083857    0.625382    11.00000   10.01621   10.01475 =
        10.01191   10.00182    9.99863   10.00567
O2    1    0.443563    0.184374    0.761258    11.00000   10.01820   10.01643 =
        10.00746    9.99906   10.00054   10.00485
N1    2    0.649277    0.137682    0.183803    11.00000   10.01229   10.01101 =
        10.00787    9.99964   10.00064   10.00068
C1    3    0.555845    0.140917    0.600344    11.00000   10.01171   10.00846 =
        10.00710    9.99985    9.99927   10.00059
C2    3    0.469044    0.161186    0.354652    11.00000   10.01106   10.00954 =
        10.00713    9.99975    9.99950   10.00104
C3    3    0.263833    0.090897    0.303282    11.00000   10.01235   10.01751 =
        10.01083   10.00035    9.99811    9.99763
H11   4    0.698312    0.066498    0.190699    11.00000   10.02567   10.01867 =
        10.02618   10.00116   10.00287   10.00629
H12   4    0.765206    0.181215    0.204541    11.00000   10.02036   10.02529 =
        10.02241    9.99857   10.00135    9.99507
H13   4    0.591209    0.148525    0.030341    11.00000   10.02614   10.02580 =
        10.01325   10.00012    9.99913   10.00070
H21   4    0.431467    0.236029    0.344723    11.00000   10.02774   10.01600 =
        10.02196   10.00089   10.00005   10.00521
H31   4    0.203257    0.109002    0.148547    11.00000   10.03169   10.04374 =
        10.02077   10.00529    9.98919    9.99452
H32   4    0.147516    0.106012    0.417397    11.00000   10.02158   10.04405 =
        10.02676    9.99867   10.00597    9.99761
H33   4    0.301829    0.013402    0.305666    11.00000   10.03424   10.02025 =
        10.03691    9.99861    9.99557    9.99604
HKLF 4

REM R1 =  0.0305 for    5719 Fo > 4sig(Fo)  and  0.0326 for all    5997 data
REM     41 parameters refined using      0 restraints
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
O1 O 0.72759(5) 0.08386(2) 0.62538(5) 0.014 Uani 1 1 d
O2 O 0.44356(6) 0.18437(2) 0.76126(5) 0.014 Uani 1 1 d
N1 N 0.64928(5) 0.13768(2) 0.18380(5) 0.010 Uani 1 1 d
C1 C 0.55584(5) 0.14092(2) 0.60034(5) 0.009 Uani 1 1 d
C2 C 0.46904(5) 0.16119(2) 0.35465(5) 0.009 Uani 1 1 d
C3 C 0.26383(6) 0.09090(3) 0.30328(7) 0.014 Uani 1 1 d
H11 H 0.698(2) 0.0665(11) 0.191(2) 0.024 Uani 1 1 d
H12 H 0.765(2) 0.1812(10) 0.205(2) 0.023 Uani 1 1 d
H13 H 0.5912(18) 0.1485(10) 0.030(2) 0.022 Uani 1 1 d
H21 H 0.431(2) 0.2360(9) 0.345(2) 0.022 Uani 1 1 d
H31 H 0.203(2) 0.1090(11) 0.149(2) 0.032 Uani 1 1 d
H32 H 0.1475(18) 0.1060(11) 0.417(3) 0.031 Uani 1 1 d
H33 H 0.302(2) 0.0134(11) 0.306(3) 0.030 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
O1 0.016 0.015 0.012 0.002 -0.001 0.006
O2 0.018 0.016 0.007 -0.001 0.001 0.005
N1 0.012 0.011 0.008 0.000 0.001 0.001
C1 0.012 0.008 0.007 0.000 -0.001 0.001
C2 0.011 0.010 0.007 0.000 -0.001 0.001
C3 0.012 0.018 0.011 0.000 -0.002 -0.002
H11 0.026 0.019 0.026 0.001 0.003 0.006
H12 0.020 0.025 0.022 -0.001 0.001 -0.005
H13 0.026 0.026 0.013 0.000 -0.001 0.001
H21 0.028 0.016 0.022 0.001 0.000 0.005
H31 0.032 0.044 0.021 0.005 -0.011 -0.005
H32 0.022 0.044 0.027 -0.001 0.006 -0.002
H33 0.034 0.020 0.037 -0.001 -0.004 -0.004
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 N1 H11 112.5(9)
C2 N1 H12 110.9(8)
H11 N1 H12 108.7(11)
C2 N1 H13 109.1(7)
H11 N1 H13 106.5(11)
H12 N1 H13 108.9(10)
O1 C1 O2 125.76(3)
O1 C1 C2 118.36(3)
O2 C1 C2 115.88(3)
N1 C2 C3 109.79(3)
N1 C2 C1 110.00(3)
C3 C2 C1 111.04(3)
N1 C2 H21 108.6(7)
C3 C2 H21 110.4(8)
C1 C2 H21 107.1(8)
C2 C3 H31 109.9(8)
C2 C3 H32 109.2(8)
H31 C3 H32 108.1(12)
C2 C3 H33 111.2(8)
H31 C3 H33 108.4(12)
H32 C3 H33 109.9(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C1 1.2479(4)
O2 C1 1.2645(4)
N1 C2 1.4875(4)
N1 H11 0.922(13)
N1 H12 0.881(12)
N1 H13 0.962(11)
C1 C2 1.5334(4)
C2 C3 1.5250(5)
C2 H21 0.947(11)
C3 H31 0.991(12)
C3 H32 0.975(13)
C3 H33 0.978(14)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
O1 C1 C2 N1 -18.29(4)
O2 C1 C2 N1 161.90(3)
O1 C1 C2 C3 103.44(4)
O2 C1 C2 C3 -76.38(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 7311724
