#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:59:10 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180525 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/94/7219427.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_7219427
loop_
_publ_author_name
'Zakharov, Boris A.'
'Tumanov, Nikolay A.'
'Boldyreva, Elena V.'
_publ_section_title
;
 β-Alanine under pressure: towards understanding the nature of phase
 transitions
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2074
_journal_paper_doi               10.1039/C4CE02550D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C3 H7 N O2'
_chemical_formula_sum            'C3 H7 N O2'
_chemical_formula_weight         89.10
_chemical_name_common            beta-Alanine
_chemical_name_systematic        '3-Aminopropanoic acid'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2014-12-10 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.8829(4)
_cell_length_b                   13.787(7)
_cell_length_c                   6.0816(3)
_cell_measurement_reflns_used    416
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9170
_cell_measurement_theta_min      4.2270
_cell_volume                     828.7(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.327
_diffrn_measured_fraction_theta_max 0.293
_diffrn_radiation_wavelength     0.71442
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.327
_diffrn_reflns_Laue_measured_fraction_max 0.293
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            746
_diffrn_reflns_point_group_measured_fraction_full 0.327
_diffrn_reflns_point_group_measured_fraction_max 0.293
_diffrn_reflns_theta_full        25.382
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         4.225
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.253
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; Absorb7 and Absorb-GUI, Angel and Gonzalez-Platas (2013)
  J. Appl. Cryst. 46:252-254
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       prism
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.122
_refine_diff_density_min         -0.130
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0358
_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)+(0.0221P)²+0.2607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                244
_reflns_number_total             274
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ce02550d1.cif
_cod_data_source_block           ambient_Pbca
_cod_depositor_comments
'Adding full bibliography for 7219427--7219430.cif.'
_cod_database_code               7219427
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014/6
#END Tags that were not found in dictionaries
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'
'-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
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O1 O -0.13666(14) 0.0975(3) -0.0109(2) 0.033(3) Uani 1 1 d . .
O2 O 0.01357(13) 0.0859(3) 0.2592(3) 0.041(3) Uani 1 1 d . .
C1 C -0.0203(2) 0.1097(5) 0.0697(4) 0.032(4) Uani 1 1 d . .
C2 C 0.0819(2) 0.1618(5) -0.0741(4) 0.037(4) Uani 1 1 d . .
H2A H 0.0538 0.2288 -0.0900 0.045 Uiso 1 1 calc R U
H2B H 0.0805 0.1325 -0.2192 0.045 Uiso 1 1 calc R U
C3 C 0.2265(2) 0.1601(5) 0.0113(4) 0.035(4) Uani 1 1 d . .
H3A H 0.2752 0.2152 -0.0485 0.042 Uiso 1 1 calc R U
H3B H 0.2252 0.1667 0.1700 0.042 Uiso 1 1 calc R U
N1 N 0.29897(19) 0.0702(4) -0.0475(3) 0.029(3) Uani 1 1 d . .
H1A H 0.3279 0.0742 -0.1857 0.043 Uiso 1 1 calc R U
H1B H 0.2433 0.0198 -0.0341 0.043 Uiso 1 1 calc R U
H1C H 0.3694 0.0624 0.0420 0.043 Uiso 1 1 calc R U
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
O2 C1 O1 124.8(3)
O2 C1 C2 118.6(2)
O1 C1 C2 116.5(3)
C1 C2 C3 114.9(3)
C1 C2 H2A 108.5
C3 C2 H2A 108.5
C1 C2 H2B 108.5
C3 C2 H2B 108.5
H2A C2 H2B 107.5
N1 C3 C2 112.7(5)
N1 C3 H3A 109.0
C2 C3 H3A 109.0
N1 C3 H3B 109.0
C2 C3 H3B 109.0
H3A C3 H3B 107.8
C3 N1 H1A 109.5
C3 N1 H1B 109.5
H1A N1 H1B 109.5
C3 N1 H1C 109.5
H1A N1 H1C 109.5
H1B N1 H1C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C1 1.261(3)
O2 C1 1.244(4)
C1 C2 1.517(6)
C2 C3 1.520(3)
C2 H2A 0.9700
C2 H2B 0.9700
C3 N1 1.475(8)
C3 H3A 0.9700
C3 H3B 0.9700
N1 H1A 0.8900
N1 H1B 0.8900
N1 H1C 0.8900
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O1 0.89 1.91 2.786(3) 169.9 6_655
N1 H1B O1 0.89 1.95 2.837(6) 174.1 5
N1 H1C O2 0.89 1.90 2.760(2) 163.1 6_656
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
O2 C1 C2 C3 12.9(8)
O1 C1 C2 C3 -170.1(5)
C1 C2 C3 N1 83.3(5)
