#------------------------------------------------------------------------------
#$Date: 2025-08-19 22:00:13 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301809 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/11/2311101.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_2311101
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_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   '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         0.376
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Flack x determined using 2425 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.11(8)
_refine_ls_extinction_coef       0.20(2)
_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   1.144
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     84
_refine_ls_number_reflns         5997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0321P)²+0.0037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0633
_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
_cod_depositor_comments
'Adding full bibliography for 2311101--2311106.cif.'
_cod_database_code               2311101
_cod_database_fobs_code          2311101
_shelx_res_file
;
TITL lAlanine 123K shelx
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.  1
TEMP  -150.15
WGHT    0.032100    0.003700
EXTI    0.200555
FVAR       2.89907
O1    1    0.727619    0.083895    0.625352    11.00000    0.01495    0.01396 =
         0.01167    0.00126   -0.00208    0.00518
O2    1    0.443564    0.184359    0.761277    11.00000    0.01730    0.01584 =
         0.00731   -0.00116    0.00087    0.00438
N1    2    0.649268    0.137716    0.183837    11.00000    0.01185    0.01127 =
         0.00742    0.00000    0.00046    0.00057
C1    3    0.555870    0.140911    0.600406    11.00000    0.01136    0.00815 =
         0.00684    0.00004   -0.00085    0.00047
C2    3    0.469051    0.161192    0.354709    11.00000    0.01080    0.00894 =
         0.00699   -0.00008   -0.00059    0.00117
C3    3    0.263911    0.090928    0.303291    11.00000    0.01277    0.01829 =
         0.01150   -0.00064   -0.00139   -0.00304
H11   4    0.698342    0.066464    0.191140    11.00000    0.02177
H12   4    0.763298    0.180127    0.204795    11.00000    0.01767
H13   4    0.590570    0.146972    0.036460    11.00000    0.03124
H21   4    0.431790    0.236343    0.340860    11.00000    0.01887
H31   4    0.203218    0.107472    0.148078    11.00000    0.02335
H32   4    0.147468    0.103521    0.416067    11.00000    0.02399
H33   4    0.301612    0.013577    0.303729    11.00000    0.01961
HKLF 4
 
REM  lAlanine 123K shelx
REM R1 =  0.0233 for    5719 Fo > 4sig(Fo)  and  0.0253 for all    5997 data
REM     84 parameters refined using      0 restraints 

END

WGHT      0.0321      0.0037
 
REM Highest difference peak  0.376,  deepest hole -0.266,  1-sigma level  0.073
Q1    1   0.5022  0.1606  0.6754  11.00000  0.05    0.38
Q2    1   0.3845  0.2002  0.7147  11.00000  0.05    0.29
Q3    1   0.6450  0.1122  0.5986  11.00000  0.05    0.27
Q4    1   0.7640  0.0743  0.5572  11.00000  0.05    0.26
Q5    1   0.5129  0.1771  0.8192  11.00000  0.05    0.26
Q6    1   0.4783  0.2195  0.7545  11.00000  0.05    0.26
Q7    1   0.6796  0.0606  0.6166  11.00000  0.05    0.24
Q8    1   0.5239  0.1474  0.5169  11.00000  0.05    0.24
Q9    1   0.5140  0.1540  0.4339  11.00000  0.05    0.24
Q10   1   0.7619  0.0783  0.6978  11.00000  0.05    0.24
Q11   1   0.4401  0.1852  0.8258  11.00000  0.05    0.22
Q12   1   0.4374  0.2021  0.3543  11.00000  0.05    0.19
Q13   1   0.3919  0.1318  0.3210  11.00000  0.05    0.19
Q14   1   0.3648 -0.0007  0.1131  11.00000  0.05    0.18
Q15   1   0.8174  0.0018  0.4208  11.00000  0.05    0.18
Q16   1   0.5795  0.1470  0.2486  11.00000  0.05    0.17
Q17   1   0.2816  0.2289  0.6824  11.00000  0.05    0.17
Q18   1   0.5338  0.0093  0.4728  11.00000  0.05    0.16
Q19   1   0.6431  0.0104  0.4006  11.00000  0.05    0.16
Q20   1   0.7406  0.0074  0.4589  11.00000  0.05    0.16
;
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_site_symmetry_order
_atom_site_calc_flag
O1 O 0.72762(4) 0.08389(2) 0.62535(4) 0.01353(4) Uani 1 1 d
O2 O 0.44356(4) 0.18436(2) 0.76128(4) 0.01348(3) Uani 1 1 d
N1 N 0.64927(4) 0.13772(2) 0.18384(4) 0.01018(3) Uani 1 1 d
C1 C 0.55587(4) 0.14091(2) 0.60041(4) 0.00878(3) Uani 1 1 d
C2 C 0.46905(4) 0.16119(2) 0.35471(4) 0.00891(3) Uani 1 1 d
C3 C 0.26391(5) 0.09093(3) 0.30329(6) 0.01419(4) Uani 1 1 d
H11 H 0.6983(18) 0.0665(10) 0.191(2) 0.022(2) Uiso 1 1 d
H12 H 0.7633(17) 0.1801(8) 0.2048(18) 0.018(2) Uiso 1 1 d
H13 H 0.5906(18) 0.1470(10) 0.036(2) 0.031(3) Uiso 1 1 d
H21 H 0.4318(18) 0.2363(8) 0.3409(19) 0.019(2) Uiso 1 1 d
H31 H 0.2032(17) 0.1075(8) 0.148(2) 0.023(2) Uiso 1 1 d
H32 H 0.1475(16) 0.1035(8) 0.416(2) 0.024(2) Uiso 1 1 d
H33 H 0.3016(17) 0.0136(9) 0.3037(18) 0.020(2) Uiso 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 0.01495(7) 0.01396(7) 0.01167(7) 0.00126(5) -0.00208(6) 0.00518(5)
O2 0.01730(8) 0.01584(7) 0.00731(6) -0.00116(5) 0.00087(5) 0.00438(6)
N1 0.01185(6) 0.01127(6) 0.00742(6) 0.00000(5) 0.00046(5) 0.00057(5)
C1 0.01136(6) 0.00815(6) 0.00684(6) 0.00004(5) -0.00085(5) 0.00047(5)
C2 0.01080(6) 0.00894(6) 0.00699(6) -0.00008(5) -0.00059(5) 0.00117(5)
C3 0.01277(8) 0.01829(10) 0.01150(8) -0.00064(7) -0.00139(7) -0.00304(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.006 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
C2 N1 H11 112.4(7)
C2 N1 H12 110.9(7)
H11 N1 H12 108.4(10)
C2 N1 H13 108.4(7)
H11 N1 H13 106.1(10)
H12 N1 H13 110.5(10)
O1 C1 O2 125.80(2)
O1 C1 C2 118.34(2)
O2 C1 C2 115.86(2)
N1 C2 C3 109.78(2)
N1 C2 C1 110.00(2)
C3 C2 C1 111.05(2)
N1 C2 H21 107.4(6)
C3 C2 H21 110.2(7)
C1 C2 H21 108.3(7)
C2 C3 H31 110.7(6)
C2 C3 H32 110.7(6)
H31 C3 H32 108.6(9)
C2 C3 H33 111.5(6)
H31 C3 H33 106.6(9)
H32 C3 H33 108.6(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C1 1.2475(3)
O2 C1 1.2644(3)
N1 C2 1.4874(3)
N1 H11 0.923(11)
N1 H12 0.864(11)
N1 H13 0.929(13)
C1 C2 1.5335(3)
C2 C3 1.5246(4)
C2 H21 0.952(10)
C3 H31 0.989(11)
C3 H32 0.965(11)
C3 H33 0.976(11)
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 -18.27(3)
O2 C1 C2 N1 161.89(2)
O1 C1 C2 C3 103.46(3)
O2 C1 C2 C3 -76.38(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 7311724
