#------------------------------------------------------------------------------
#$Date: 2017-10-13 08:28:26 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201972 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/47/2104786.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_2104786
loop_
_publ_author_name
'Tumanov, N. A.'
'Boldyreva, E. V.'
'Kolesov, B. A.'
'Kurnosov, A. V.'
'Quesada Cabrera, R.'
_publ_section_title
;
 Pressure-induced phase transitions in <small>L</small>-alanine,
 revisited
;
_journal_coeditor_code           GP5038
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              458
_journal_page_last               471
_journal_paper_doi               10.1107/S010876811001983X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C3 H7 N O2'
_chemical_formula_sum            'C3 H7 N O2'
_chemical_formula_weight         89.10
_chemical_name_common            L-alanine
_chemical_name_systematic
;
 (S)-2-Aminopropanoic acid
;
_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'
_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                   5.6254(9)
_cell_length_b                   5.573(3)
_cell_length_c                   11.942(6)
_cell_measurement_pressure       2900000
_cell_measurement_reflns_used    1106
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.0994
_cell_measurement_theta_min      3.5934
_cell_volume                     374.4(3)
_computing_cell_refinement
;
CrysAlis Pro (Oxford Diffraction Ltd., 2009)
;
_computing_data_collection
;
CrysAlis Pro (Oxford Diffraction Ltd., 2009)
;
_computing_data_reduction
;
CrysAlis Pro (Oxford Diffraction Ltd., 2009)
;
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material
;
Mercury (Macrae et al., 2006),
CrystalExplorer (Wolff et al., 2007),
PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3457
_diffrn_measured_fraction_theta_full 0.458
_diffrn_measured_fraction_theta_max 0.458
_diffrn_measurement_device_type  'Oxford Diffraction KM4 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1236
_diffrn_reflns_av_sigmaI/netI    0.1075
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3586
_diffrn_reflns_theta_full        31.14
_diffrn_reflns_theta_max         31.14
_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Absorb6.1 (R. J. Angel, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0525
_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)+(0.0601P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                325
_reflns_number_total             564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gp5038.cif
_cod_data_source_block           2.9GPa
_cod_original_cell_volume        374.3(3)
_cod_database_code               2104786
_cod_database_fobs_code          2104786
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C2 0.1924(5) 0.5476(8) 0.1604(4) 0.0227(11) Uani d . 1 . .
H H21 0.2120 0.5911 0.2394 0.027 Uiso calc R 1 . .
C C1 -0.0619(5) 0.4567(10) 0.1427(5) 0.0244(12) Uani d . 1 . .
C C3 0.2446(6) 0.7630(10) 0.0901(4) 0.0317(13) Uani d . 1 . .
H H31 0.4026 0.8187 0.1056 0.038 Uiso calc R 1 . .
H H33 0.1325 0.8877 0.1071 0.038 Uiso calc R 1 . .
H H32 0.2321 0.7211 0.0124 0.038 Uiso calc R 1 . .
O O2 -0.0933(4) 0.2721(6) 0.0870(3) 0.0269(10) Uani d . 1 . .
O O1 -0.2227(4) 0.5856(5) 0.1846(3) 0.0311(9) Uani d . 1 . .
N N1 0.3593(4) 0.3526(6) 0.1336(3) 0.0257(10) Uani d . 1 . .
H H13 0.3494 0.3176 0.0610 0.031 Uiso calc R 1 . .
H H11 0.3227 0.2233 0.1738 0.031 Uiso calc R 1 . .
H H12 0.5068 0.3989 0.1498 0.031 Uiso calc R 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C2 0.0193(16) 0.031(5) 0.017(5) 0.0022(17) -0.0067(15) -0.0026(19)
C1 0.0188(16) 0.037(5) 0.018(5) -0.0032(19) 0.0040(15) 0.004(2)
C3 0.0255(17) 0.021(5) 0.048(5) -0.002(2) -0.002(2) 0.003(2)
O2 0.0270(13) 0.027(3) 0.027(3) 0.0005(16) -0.0045(13) -0.0048(15)
O1 0.0202(11) 0.036(3) 0.037(3) 0.0019(13) 0.0058(12) -0.0070(15)
N1 0.0199(12) 0.022(4) 0.035(4) -0.0018(15) 0.0012(16) -0.0022(14)
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C2 C3 . . 110.2(4) ?
N1 C2 C1 . . 108.8(4) ?
C3 C2 C1 . . 111.8(3) ?
N1 C2 H21 . . 108.7 ?
C3 C2 H21 . . 108.7 ?
C1 C2 H21 . . 108.7 ?
O2 C1 O1 . . 125.8(3) ?
O2 C1 C2 . . 118.8(4) ?
O1 C1 C2 . . 115.3(4) ?
C2 C3 H31 . . 109.5 ?
C2 C3 H33 . . 109.5 ?
H31 C3 H33 . . 109.5 ?
C2 C3 H32 . . 109.5 ?
H31 C3 H32 . . 109.5 ?
H33 C3 H32 . . 109.5 ?
C2 N1 H13 . . 109.5 ?
C2 N1 H11 . . 109.5 ?
H13 N1 H11 . . 109.5 ?
C2 N1 H12 . . 109.5 ?
H13 N1 H12 . . 109.5 ?
H11 N1 H12 . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C2 N1 . 1.471(6) ?
C2 C3 . 1.494(6) ?
C2 C1 . 1.533(5) ?
C2 H21 . 0.9800 ?
C1 O2 . 1.237(6) ?
C1 O1 . 1.259(5) ?
C3 H31 . 0.9600 ?
C3 H33 . 0.9600 ?
C3 H32 . 0.9600 ?
N1 H13 . 0.8900 ?
N1 H11 . 0.8900 ?
N1 H12 . 0.8900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H11 O1 4_545 0.89 1.94 2.742(5) 149.0
N1 H12 O1 1_655 0.89 1.89 2.754(4) 163.4
N1 H13 O2 3 0.89 1.87 2.738(5) 166.1
C2 H21 O2 4 0.98 2.40 3.313(7) 154.7
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C2 C1 O2 . . . . -16.6(7) ?
C3 C2 C1 O2 . . . . 105.3(6) ?
N1 C2 C1 O1 . . . . 165.5(4) ?
C3 C2 C1 O1 . . . . -72.5(7) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 5735
