# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ambient_Pbca
_database_code_depnum_ccdc_archive 'CCDC 1038625'
_audit_update_record             
;
2014-12-10 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        '3-Aminopropanoic acid'
_chemical_name_common            beta-Alanine
_chemical_melting_point          ?
_chemical_formula_moiety         'C3 H7 N O2'
_chemical_formula_sum            'C3 H7 N O2'
_chemical_formula_weight         89.10

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

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'

_cell_length_a                   9.8829(4)
_cell_length_b                   13.787(7)
_cell_length_c                   6.0816(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     828.7(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    416
_cell_measurement_theta_min      4.2270
_cell_measurement_theta_max      26.9170

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_F_000             384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.119
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_T_max  0.253
_exptl_absorpt_process_details   
; Absorb7 and Absorb-GUI, Angel and Gonzalez-Platas (2013)
  J. Appl. Cryst. 46:252-254
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71442
_diffrn_radiation_type           ?
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            746
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         4.225
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_full        25.382
_diffrn_measured_fraction_theta_max 0.293
_diffrn_measured_fraction_theta_full 0.327
_diffrn_reflns_Laue_measured_fraction_max 0.293
_diffrn_reflns_Laue_measured_fraction_full 0.327
_diffrn_reflns_point_group_measured_fraction_max 0.293
_diffrn_reflns_point_group_measured_fraction_full 0.327
_reflns_number_total             274
_reflns_number_gt                244
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_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_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0221P)²+0.2607P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         274
_refine_ls_number_parameters     56
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0876
_refine_ls_wR_factor_gt          0.0833
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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_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 0.0284(8) 0.035(10) 0.0360(10) -0.0037(16) -0.0003(6) -0.0054(13)
O2 0.0347(8) 0.058(9) 0.0313(10) 0.0101(17) 0.0031(6) 0.0008(14)
C1 0.0276(11) 0.038(14) 0.0288(14) -0.009(2) 0.0036(8) 0.0013(18)
C2 0.0301(12) 0.051(14) 0.0305(13) 0.007(2) 0.0004(8) -0.002(2)
C3 0.0302(11) 0.037(14) 0.0374(14) 0.004(2) 0.0009(9) -0.004(2)
N1 0.0273(9) 0.032(11) 0.0272(10) -0.007(2) 0.0003(7) -0.0022(19)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
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_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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 12.9(8) . . . . ?
O1 C1 C2 C3 -170.1(5) . . . . ?
C1 C2 C3 N1 83.3(5) . . . . ?

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

_refine_diff_density_max         0.122
_refine_diff_density_min         -0.130
_refine_diff_density_rms         0.034

_shelxl_version_number           2014/6

_shelx_res_file                  
;
TITL
CELL  0.71442  9.88287 13.78745  6.08155 90.00000 90.00000 90.00000
ZERR 8  0.00036  0.00679  0.00028  0.00000  0.00000  0.00000
LATT 1
SYMM -X+ 0.50000, -Y, Z+ 0.50000
SYMM X+ 0.50000, -Y+ 0.50000, -Z
SYMM -X, Y+ 0.50000, -Z+ 0.50000
SFAC C H N O
UNIT 48 112 16 32
PLAN 30
FMAP 2
L.S. 20
EQIV $1 0.5+X,Y,-0.5-Z
EQIV $2 -X,-Y,-Z
EQIV $3 0.5+X,Y,0.5-Z
HTAB N1 O1_$1
HTAB N1 O1_$2
HTAB N1 O2_$3
BOND
BOND $H
CONF
ACTA
WGHT    0.022100    0.260700
FVAR       5.80739
O1    4   -0.136659    0.097517   -0.010865    11.00000    0.02844    0.03526 =
         0.03597   -0.00372   -0.00025   -0.00544
O2    4    0.013574    0.085859    0.259178    11.00000    0.03469    0.05793 =
         0.03133    0.01012    0.00308    0.00076
C1    1   -0.020324    0.109659    0.069655    11.00000    0.02756    0.03817 =
         0.02883   -0.00901    0.00362    0.00135
C2    1    0.081910    0.161768   -0.074119    11.00000    0.03011    0.05143 =
         0.03052    0.00706    0.00042   -0.00155
AFIX  23
H2A   2    0.053789    0.228808   -0.089999    11.00000   -1.20000
H2B   2    0.080493    0.132541   -0.219184    11.00000   -1.20000
AFIX   0
C3    1    0.226473    0.160081    0.011257    11.00000    0.03024    0.03696 =
         0.03741    0.00429    0.00092   -0.00442
AFIX  23
H3A   2    0.275163    0.215190   -0.048494    11.00000   -1.20000
H3B   2    0.225190    0.166689    0.170037    11.00000   -1.20000
AFIX   0
N1    3    0.298969    0.070224   -0.047466    11.00000    0.02732    0.03160 =
         0.02720   -0.00726    0.00032   -0.00219
AFIX 137
H1A   2    0.327929    0.074192   -0.185744    11.00000   -1.50000
H1B   2    0.243305    0.019826   -0.034059    11.00000   -1.50000
H1C   2    0.369415    0.062435    0.041974    11.00000   -1.50000
AFIX   0
HKLF 4

REM
REM R1 =  0.0358 for     244 Fo > 4sig(Fo)  and  0.0405 for all     274 data
REM     56 parameters refined using      0 restraints

END

WGHT      0.0221      0.2607

REM Highest difference peak  0.122,  deepest hole -0.130,  1-sigma level  0.034
Q1    1   0.0980  0.0854  0.4247  11.00000  0.05    0.11
Q2    1   0.2525  0.2708  0.2068  11.00000  0.05    0.10
Q3    1   0.2758  0.0798 -0.1881  11.00000  0.05    0.10
Q4    1   0.2374  0.1472 -0.2120  11.00000  0.05    0.08
Q5    1  -0.0361  0.0604  0.3830  11.00000  0.05    0.08
Q6    1   0.3632  0.0735 -0.3200  11.00000  0.05    0.08
Q7    1   0.2569  0.2158  0.3185  11.00000  0.05    0.07
Q8    1   0.3755  0.0269 -0.1583  11.00000  0.05    0.06
Q9    1   0.1170  0.0260 -0.2928  11.00000  0.05    0.06
Q10   1  -0.0007  0.2821 -0.2584  11.00000  0.05    0.06
Q11   1   0.1380  0.0620 -0.3479  11.00000  0.05    0.05
Q12   1  -0.0429  0.1890  0.2802  11.00000  0.05    0.05
Q13   1   0.0210  0.0429  0.2928  11.00000  0.05    0.05
Q14   1   0.4645  0.0354 -0.2493  11.00000  0.05    0.05
Q15   1   0.1375  0.3242 -0.1115  11.00000  0.05    0.04
Q16   1   0.1524  0.2584  0.2213  11.00000  0.05    0.04
Q17   1  -0.1497  0.0667  0.1728  11.00000  0.05    0.04
Q18   1  -0.0064  0.0888  0.1293  11.00000  0.05    0.04
Q19   1   0.1532  0.2910 -0.1350  11.00000  0.05    0.04
Q20   1   0.4324  0.1024 -0.2217  11.00000  0.05    0.03
Q21   1   0.0235  0.2021  0.0194  11.00000  0.05    0.03
Q22   1   0.1317  0.0463  0.2753  11.00000  0.05    0.03
Q23   1  -0.0631  0.2082  0.0715  11.00000  0.05    0.03
Q24   1   0.4233  0.2601 -0.0706  11.00000  0.05    0.03
Q25   1   0.2403  0.0523 -0.3483  11.00000  0.05    0.03
Q26   1   0.1046  0.1574 -0.4160  11.00000  0.05    0.02
Q27   1   0.4185  0.2216 -0.0943  11.00000  0.05    0.02
Q28   1  -0.0991  0.1722 -0.0299  11.00000  0.05    0.02
Q29   1   0.3497  0.2712  0.0766  11.00000  0.05    0.02
Q30   1   0.2516 -0.0653 -0.0803  11.00000  0.05    0.02
;
_shelx_res_checksum              39802
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6.3GPa_Pbca
_database_code_depnum_ccdc_archive 'CCDC 1038626'
_audit_update_record             
;
2014-12-10 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        '3-Aminopropanoic acid'
_chemical_name_common            beta-Alanine
_chemical_melting_point          ?
_chemical_formula_moiety         'C3 H7 N O2'
_chemical_formula_sum            'C3 H7 N O2'
_chemical_formula_weight         89.10

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

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'

_cell_length_a                   9.4310(8)
_cell_length_b                   12.826(16)
_cell_length_c                   5.6952(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     688.9(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    229
_cell_measurement_theta_min      4.3470
_cell_measurement_theta_max      27.6250

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_F_000             384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.143
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.169
_exptl_absorpt_correction_T_max  0.253
_exptl_absorpt_process_details   
; Absorb7 and Absorb-GUI, Angel and Gonzalez-Platas (2013)
  J. Appl. Cryst. 46:252-254
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         6300000(50000)
_diffrn_radiation_wavelength     0.71442
_diffrn_radiation_type           ?
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            567
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         4.496
_diffrn_reflns_theta_max         27.896
_diffrn_reflns_theta_full        25.382
_diffrn_measured_fraction_theta_max 0.266
_diffrn_measured_fraction_theta_full 0.310
_diffrn_reflns_Laue_measured_fraction_max 0.266
_diffrn_reflns_Laue_measured_fraction_full 0.310
_diffrn_reflns_point_group_measured_fraction_max 0.266
_diffrn_reflns_point_group_measured_fraction_full 0.310
_reflns_number_total             217
_reflns_number_gt                195
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_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_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1164P)²+0.0453P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         217
_refine_ls_number_parameters     56
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1561
_refine_ls_wR_factor_gt          0.1494
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.1369(2) 0.1067(5) -0.0044(4) 0.028(5) Uani 1 1 d . U . . .
O2 O 0.0318(2) 0.0832(5) 0.2586(4) 0.026(6) Uani 1 1 d . U . . .
C1 C -0.0110(3) 0.1139(8) 0.0656(6) 0.026(6) Uani 1 1 d . U . . .
C2 C 0.0923(3) 0.1712(8) -0.0956(5) 0.024(6) Uani 1 1 d . U . . .
H2A H 0.0892 0.1401 -0.2508 0.028 Uiso 1 1 calc R U . . .
H2B H 0.0633 0.2435 -0.1099 0.028 Uiso 1 1 calc R U . . .
C3 C 0.2430(3) 0.1666(8) -0.0026(6) 0.020(5) Uani 1 1 d . U . . .
H3A H 0.2995 0.2198 -0.0793 0.024 Uiso 1 1 calc R U . . .
H3B H 0.2425 0.1813 0.1644 0.024 Uiso 1 1 calc R U . . .
N1 N 0.3077(3) 0.0648(6) -0.0428(4) 0.018(5) Uani 1 1 d . U . . .
H1A H 0.3385 0.0610 -0.1903 0.027 Uiso 1 1 calc R U . . .
H1B H 0.2437 0.0150 -0.0177 0.027 Uiso 1 1 calc R U . . .
H1C H 0.3803 0.0562 0.0551 0.027 Uiso 1 1 calc R U . . .

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 0.0252(13) 0.032(16) 0.0261(16) -0.0061(18) 0.0002(7) -0.004(2)
O2 0.0303(13) 0.024(17) 0.0244(15) 0.010(2) 0.0029(7) 0.006(2)
C1 0.0229(15) 0.035(19) 0.0210(18) -0.005(3) 0.0023(9) 0.005(3)
C2 0.0272(15) 0.026(18) 0.0178(17) 0.003(3) -0.0004(9) 0.002(2)
C3 0.0249(15) 0.008(14) 0.0265(19) 0.001(3) -0.0020(11) -0.004(3)
N1 0.0223(14) 0.012(15) 0.0195(15) -0.002(3) 0.0024(9) 0.006(3)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.256(4) . ?
O2 C1 1.236(5) . ?
C1 C2 1.527(8) . ?
C2 C3 1.518(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N1 1.460(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 124.6(5) . . ?
O2 C1 C2 118.7(3) . . ?
O1 C1 C2 116.6(4) . . ?
C3 C2 C1 111.6(4) . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 C2 111.8(7) . . ?
N1 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
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_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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 8.9(11) . . . . ?
O1 C1 C2 C3 -175.0(8) . . . . ?
C1 C2 C3 N1 76.1(6) . . . . ?

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 1.85 2.686(4) 155.6 6_655
N1 H1B O1 0.89 1.86 2.740(8) 168.2 5
N1 H1C O2 0.89 1.81 2.673(3) 161.8 6_656

_refine_diff_density_max         0.163
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.059

_shelxl_version_number           2014/6

_shelx_res_file                  
;
TITL
CELL  0.71442  9.43103 12.82636  5.69520 90.00000 90.00000 90.00000
ZERR 8  0.00077  0.01593  0.00051  0.00000  0.00000  0.00000
LATT 1
SYMM -X+ 0.50000, -Y, Z+ 0.50000
SYMM X+ 0.50000, -Y+ 0.50000, -Z
SYMM -X, Y+ 0.50000, -Z+ 0.50000
SFAC C H N O
UNIT 48 112 16 32
PLAN 30
FMAP 2
L.S. 20
EQIV $1 0.5+X,Y,-0.5-Z
EQIV $2 -X,-Y,-Z
EQIV $3 0.5+X,Y,0.5-Z
HTAB N1 O1_$1
HTAB N1 O1_$2
HTAB N1 O2_$3
BOND
BOND $H
SIMU
DELU
CONF
ACTA
WGHT    0.116400    0.045300
FVAR      13.24903
O1    4   -0.136871    0.106713   -0.004359    11.00000    0.02518    0.03245 =
         0.02612   -0.00614    0.00024   -0.00392
O2    4    0.031841    0.083227    0.258613    11.00000    0.03032    0.02437 =
         0.02438    0.00974    0.00291    0.00551
C1    1   -0.010959    0.113926    0.065557    11.00000    0.02290    0.03548 =
         0.02102   -0.00480    0.00228    0.00502
C2    1    0.092336    0.171224   -0.095647    11.00000    0.02720    0.02559 =
         0.01783    0.00300   -0.00039    0.00176
AFIX  23
H2A   2    0.089203    0.140131   -0.250817    11.00000   -1.20000
H2B   2    0.063345    0.243507   -0.109884    11.00000   -1.20000
AFIX   0
C3    1    0.243004    0.166603   -0.002647    11.00000    0.02490    0.00804 =
         0.02652    0.00103   -0.00197   -0.00428
AFIX  23
H3A   2    0.299505    0.219838   -0.079327    11.00000   -1.20000
H3B   2    0.242452    0.181295    0.164425    11.00000   -1.20000
AFIX   0
N1    3    0.307713    0.064759   -0.042795    11.00000    0.02229    0.01205 =
         0.01953   -0.00239    0.00245    0.00638
AFIX 137
H1A   2    0.338518    0.060954   -0.190257    11.00000   -1.50000
H1B   2    0.243729    0.014984   -0.017732    11.00000   -1.50000
H1C   2    0.380341    0.056249    0.055127    11.00000   -1.50000
REM
REM R1    0.0550 FOR     195 FO > 4SIG(FO)  AND  0.0594 FOR ALL     217 DATA
REM     56 PARAMETERS REFINED USING     40 RESTRAINTS
REM HIGHEST DIFFERENCE PEAK  0.163,  DEEPEST HOLE -0.201,  1-SIGMA LEVEL  0.059
AFIX   0
HKLF 4

REM
REM R1 =  0.0550 for     195 Fo > 4sig(Fo)  and  0.0594 for all     217 data
REM     56 parameters refined using     40 restraints

END

WGHT      0.1164      0.0453

REM Highest difference peak  0.163,  deepest hole -0.201,  1-sigma level  0.059
Q1    1   0.3021  0.1286 -0.2033  11.00000  0.05    0.16
Q2    1   0.0401  0.0612  0.4626  11.00000  0.05    0.15
Q3    1   0.2983  0.2602  0.0056  11.00000  0.05    0.14
Q4    1   0.0247  0.1071  0.4422  11.00000  0.05    0.14
Q5    1   0.0412  0.1126  0.2277  11.00000  0.05    0.13
Q6    1   0.3639  0.0587 -0.2980  11.00000  0.05    0.12
Q7    1   0.0989  0.1114  0.4906  11.00000  0.05    0.12
Q8    1   0.1352  0.1653 -0.2746  11.00000  0.05    0.12
Q9    1   0.1843  0.0266 -0.0044  11.00000  0.05    0.10
Q10   1   0.4232  0.2668 -0.0398  11.00000  0.05    0.09
Q11   1  -0.0635  0.2881 -0.2495  11.00000  0.05    0.09
Q12   1   0.1930  0.3273 -0.0084  11.00000  0.05    0.09
Q13   1   0.1827  0.2892 -0.0235  11.00000  0.05    0.09
Q14   1   0.0404  0.1498  0.0085  11.00000  0.05    0.08
Q15   1   0.1659 -0.0050 -0.2139  11.00000  0.05    0.08
Q16   1  -0.2875  0.0979  0.0014  11.00000  0.05    0.07
Q17   1   0.3101  0.0304 -0.0014  11.00000  0.05    0.07
Q18   1   0.0881  0.0643 -0.0269  11.00000  0.05    0.06
Q19   1   0.3601  0.1774 -0.0028  11.00000  0.05    0.06
Q20   1   0.2631  0.0761  0.1741  11.00000  0.05    0.05
Q21   1   0.1435  0.1908 -0.0234  11.00000  0.05    0.03
;
_shelx_res_checksum              3950
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6.2GPa_P21c
_database_code_depnum_ccdc_archive 'CCDC 1038627'
_audit_update_record             
;
2014-12-10 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        '3-Aminopropanoic acid'
_chemical_name_common            beta-Alanine
_chemical_melting_point          ?
_chemical_formula_moiety         'C3 H7 N O2'
_chemical_formula_sum            'C3 H7 N O2'
_chemical_formula_weight         89.10

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.2593(14)
_cell_length_b                   13.10(4)
_cell_length_c                   4.7408(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.32(3)
_cell_angle_gamma                90
_cell_volume                     325.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    137
_cell_measurement_theta_min      3.8880
_cell_measurement_theta_max      26.7630

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_F_000             192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.152
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.174
_exptl_absorpt_correction_T_max  0.252
_exptl_absorpt_process_details   
; Absorb7 and Absorb-GUI, Angel and Gonzalez-Platas (2013)
  J. Appl. Cryst. 46:252-254
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         6200000(50000)
_diffrn_radiation_wavelength     0.71442
_diffrn_radiation_type           ?
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            309
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         3.906
_diffrn_reflns_theta_max         26.505
_diffrn_reflns_theta_full        25.382
_diffrn_measured_fraction_theta_max 0.222
_diffrn_measured_fraction_theta_full 0.239
_diffrn_reflns_Laue_measured_fraction_max 0.222
_diffrn_reflns_Laue_measured_fraction_full 0.239
_diffrn_reflns_point_group_measured_fraction_max 0.222
_diffrn_reflns_point_group_measured_fraction_full 0.239
_reflns_number_total             147
_reflns_number_gt                114
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_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_solution    'FOX V. (Favre-Nicolin and R. Cerny, 2002)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         147
_refine_ls_number_parameters     25
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1544
_refine_ls_R_factor_gt           0.1358
_refine_ls_wR_factor_ref         0.4384
_refine_ls_wR_factor_gt          0.4099
_refine_ls_goodness_of_fit_ref   2.091
_refine_ls_restrained_S_all      2.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.2477(18) 0.6605(16) -0.144(2) 0.023(4) Uiso 1 1 d . . . . .
O2 O 0.1723(12) 0.6692(17) -0.1972(17) 0.017(4) Uiso 1 1 d . . . . .
C1 C -0.022(3) 0.647(2) -0.061(3) 0.024(5) Uiso 1 1 d . . . . .
C2 C 0.028(2) 0.587(3) 0.219(2) 0.025(4) Uiso 1 1 d . . . . .
H2A H -0.0516 0.6234 0.3674 0.030 Uiso 1 1 calc R U . . .
H2B H -0.0545 0.5210 0.1972 0.030 Uiso 1 1 calc R U . . .
C3 C 0.284(2) 0.572(3) 0.304(3) 0.030(5) Uiso 1 1 d . . . . .
H3B H 0.3502 0.5221 0.1779 0.036 Uiso 1 1 calc R U . . .
H3A H 0.2922 0.5414 0.4911 0.036 Uiso 1 1 calc R U . . .
N1 N 0.4707(14) 0.665(2) 0.3187(18) 0.012(4) Uiso 1 1 d . . . . .
H1C H 0.6267 0.6434 0.3764 0.018 Uiso 1 1 calc R U . . .
H1B H 0.4729 0.6927 0.1480 0.018 Uiso 1 1 calc R U . . .
H1A H 0.4188 0.7107 0.4400 0.018 Uiso 1 1 calc R U . . .

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.233(18) . ?
O2 C1 1.28(2) . ?
C1 C2 1.55(3) . ?
C2 C3 1.39(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N1 1.56(4) . ?
C3 H3B 0.9700 . ?
C3 H3A 0.9700 . ?
N1 H1C 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1A 0.8900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 126.4(17) . . ?
O1 C1 C2 116.2(17) . . ?
O2 C1 C2 117.0(14) . . ?
C3 C2 C1 114.8(19) . . ?
C3 C2 H2A 108.6 . . ?
C1 C2 H2A 108.6 . . ?
C3 C2 H2B 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.5 . . ?
C2 C3 N1 120(3) . . ?
C2 C3 H3B 107.4 . . ?
N1 C3 H3B 107.4 . . ?
C2 C3 H3A 107.4 . . ?
N1 C3 H3A 107.4 . . ?
H3B C3 H3A 106.9 . . ?
C3 N1 H1C 109.5 . . ?
C3 N1 H1B 109.5 . . ?
H1C N1 H1B 109.5 . . ?
C3 N1 H1A 109.5 . . ?
H1C N1 H1A 109.5 . . ?
H1B N1 H1A 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 179(3) . . . . ?
O2 C1 C2 C3 6(5) . . . . ?
C1 C2 C3 N1 51(3) . . . . ?

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 H1B O1 0.89 2.14 2.740(15) 124.4 1_655
N1 H1A O2 0.89 2.11 2.68(3) 121.2 4_576
N1 H1C O1 0.89 2.33 2.847(11) 117.2 1_656

_refine_diff_density_max         0.563
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.118

_shelxl_version_number           2014/6

_shelx_res_file                  
;
TITL
CELL  0.71442  5.25928 13.10096  4.74083 90.00000 94.32190 90.00000
ZERR 4  0.00144  0.03829  0.00103  0.00000  0.02600  0.00000
LATT 1
SYMM -X, Y+ 0.50000, -Z+ 0.50000
SFAC C H N O
UNIT 12 28 4 8
PLAN 30
FMAP 2
L.S. 20
EQIV $1 1+X,Y,Z
EQIV $2 X,1.5-Y,0.5+Z
EQIV $3 1+X,Y,1+Z
HTAB N1 O1_$1
HTAB N1 O2_$2
HTAB N1 O1_$3
SHEL 50 0.8
BOND
BOND $H
CONF
ACTA
WGHT    0.200000
FVAR      18.26500
O1    4   -0.247669    0.660478   -0.144395    11.00000    0.02274
O2    4    0.172260    0.669161   -0.197181    11.00000    0.01708
C1    1   -0.022221    0.647346   -0.061407    11.00000    0.02396
C2    1    0.027765    0.587145    0.218820    11.00000    0.02504
AFIX  23
H2A   2   -0.051641    0.623443    0.367379    11.00000   -1.20000
H2B   2   -0.054463    0.521038    0.197224    11.00000   -1.20000
AFIX   0
C3    1    0.284174    0.572068    0.304436    11.00000    0.03011
AFIX  23
H3B   2    0.350162    0.522078    0.177852    11.00000   -1.20000
H3A   2    0.292180    0.541368    0.491082    11.00000   -1.20000
AFIX   0
N1    3    0.470657    0.664653    0.318746    11.00000    0.01177
AFIX  33
H1C   2    0.626749    0.643443    0.376438    11.00000   -1.50000
H1B   2    0.472899    0.692709    0.147978    11.00000   -1.50000
H1A   2    0.418843    0.710692    0.439997    11.00000   -1.50000
AFIX   0
HKLF 4

REM
REM R1 =  0.1358 for     114 Fo > 4sig(Fo)  and  0.1544 for all     147 data
REM     25 parameters refined using      0 restraints

END

WGHT      0.2000      0.0000

REM Highest difference peak  0.563,  deepest hole -0.427,  1-sigma level  0.118
Q1    1   0.3710  0.6679  0.3399  11.00000  0.05    0.56
Q2    1   0.0811  0.6780 -0.1618  11.00000  0.05    0.50
Q3    1  -0.3296  0.6595 -0.1344  11.00000  0.05    0.34
Q4    1   0.0045  0.6602  0.2216  11.00000  0.05    0.34
Q5    1   0.0000  0.5000  0.0000  10.50000  0.05    0.30
Q6    1   0.6192  0.6630  0.1645  11.00000  0.05    0.30
Q7    1   0.7646  0.6638  0.5588  11.00000  0.05    0.24
Q8    1   0.1764  0.6574  0.2660  11.00000  0.05    0.23
Q9    1   0.1297  0.5718  0.2254  11.00000  0.05    0.21
Q10   1  -0.1151  0.5316  0.2896  11.00000  0.05    0.21
Q11   1   0.4954  0.5624  0.3811  11.00000  0.05    0.20
Q12   1   0.5847  0.6835  0.4903  11.00000  0.05    0.19
Q13   1   0.1656  0.6213  0.5447  11.00000  0.05    0.18
Q14   1  -0.4983  0.6815 -0.1330  11.00000  0.05    0.17
Q15   1   0.3356  0.6606 -0.3636  11.00000  0.05    0.16
Q16   1   0.4351  0.6266  0.1157  11.00000  0.05    0.15
Q17   1   0.7843  0.7007  0.3093  11.00000  0.05    0.14
Q18   1  -0.1156  0.6778 -0.2438  11.00000  0.05    0.14
Q19   1  -0.1202  0.6392 -0.0527  11.00000  0.05    0.12
Q20   1   0.0024  0.6700  0.5327  11.00000  0.05    0.10
;
_shelx_res_checksum              73277
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8GPa_Pbca
_database_code_depnum_ccdc_archive 'CCDC 1038628'
_audit_update_record             
;
2014-12-10 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        '3-Aminopropanoic acid'
_chemical_name_common            beta-Alanine
_chemical_melting_point          ?
_chemical_formula_moiety         'C3 H7 N O2'
_chemical_formula_sum            'C3 H7 N O2'
_chemical_formula_weight         89.10

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

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'

_cell_length_a                   9.1235(14)
_cell_length_b                   12.78(2)
_cell_length_c                   5.7014(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     665.0(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    97
_cell_measurement_theta_min      5.9620
_cell_measurement_theta_max      27.6960


_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_F_000             384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.149
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.171
_exptl_absorpt_correction_T_max  0.253
_exptl_absorpt_correction_details 
; Absorb7 and Absorb-GUI, Angel and Gonzalez-Platas (2013)
  J. Appl. Cryst. 46:252-254
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         8030000(50000)
_diffrn_radiation_wavelength     0.71442
_diffrn_radiation_type           ?
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            606
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         4.491
_diffrn_reflns_theta_max         28.243
_diffrn_reflns_theta_full        25.382
_diffrn_measured_fraction_theta_max 0.241
_diffrn_measured_fraction_theta_full 0.292
_diffrn_reflns_Laue_measured_fraction_max 0.241
_diffrn_reflns_Laue_measured_fraction_full 0.292
_diffrn_reflns_point_group_measured_fraction_max 0.241
_diffrn_reflns_point_group_measured_fraction_full 0.292
_reflns_number_total             196
_reflns_number_gt                142
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_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_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1690P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         196
_refine_ls_number_parameters     26
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0812
_refine_ls_wR_factor_ref         0.2498
_refine_ls_wR_factor_gt          0.2060
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.1419(4) 0.1125(10) -0.0142(7) 0.0223(18) Uiso 1 1 d . . . . .
O2 O 0.0339(4) 0.0828(9) 0.2405(8) 0.0255(17) Uiso 1 1 d . . . . .
C1 C -0.0110(6) 0.1195(14) 0.0503(12) 0.0236(19) Uiso 1 1 d . . . . .
C2 C 0.0960(5) 0.1741(15) -0.1067(13) 0.024(2) Uiso 1 1 d . . . . .
H2A H 0.0708 0.2476 -0.1184 0.029 Uiso 1 1 calc R U . . .
H2B H 0.0918 0.1439 -0.2627 0.029 Uiso 1 1 calc R U . . .
C3 C 0.2508(6) 0.1626(15) -0.0075(12) 0.0232(19) Uiso 1 1 d . . . . .
H3A H 0.3147 0.2118 -0.0870 0.028 Uiso 1 1 calc R U . . .
H3B H 0.2491 0.1813 0.1573 0.028 Uiso 1 1 calc R U . . .
N1 N 0.3109(5) 0.0611(11) -0.0299(9) 0.0197(17) Uiso 1 1 d . . . . .
H1A H 0.3471 0.0530 -0.1737 0.030 Uiso 1 1 calc R U . . .
H1B H 0.2411 0.0137 -0.0052 0.030 Uiso 1 1 calc R U . . .
H1C H 0.3821 0.0526 0.0750 0.030 Uiso 1 1 calc R U . . .

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.252(6) . ?
O2 C1 1.251(11) . ?
C1 C2 1.497(14) . ?
C2 C3 1.529(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N1 1.41(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 122.7(8) . . ?
O2 C1 C2 118.7(5) . . ?
O1 C1 C2 118.6(7) . . ?
C1 C2 C3 109.7(9) . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N1 C3 C2 114.3(13) . . ?
N1 C3 H3A 108.7 . . ?
C2 C3 H3A 108.7 . . ?
N1 C3 H3B 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
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_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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 6(2) . . . . ?
O1 C1 C2 C3 -173.6(14) . . . . ?
C1 C2 C3 N1 72.4(12) . . . . ?

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 1.94 2.715(8) 145.0 6_655
N1 H1B O1 0.89 1.85 2.714(16) 162.1 5
N1 H1C O2 0.89 1.78 2.635(6) 159.8 6_656

_refine_diff_density_max         0.269
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.099

_shelxl_version_number           2014/6

_shelx_res_file                  
;
TITLE
CELL  0.71442  9.12350 12.78448  5.70143 90.00000 90.00000 90.00000
ZERR 8  0.00136  0.02117  0.00112  0.00000  0.00000  0.00000
LATT 1
SYMM -X+ 0.50000, -Y, Z+ 0.50000
SYMM X+ 0.50000, -Y+ 0.50000, -Z
SYMM -X, Y+ 0.50000, -Z+ 0.50000
SFAC C H N O
UNIT 48 112 16 32
PLAN 30
FMAP 2
L.S. 20
EQIV $1 0.5+X,Y,-0.5-Z
EQIV $2 -X,-Y,-Z
EQIV $3 0.5+X,Y,0.5-Z
HTAB N1 O1_$1
HTAB N1 O1_$2
HTAB N1 O2_$3
BOND
BOND $H
CONF
ACTA
WGHT    0.169000
FVAR       7.27745
O1    4   -0.141864    0.112524   -0.014228    11.00000    0.02235
O2    4    0.033945    0.082763    0.240542    11.00000    0.02553
C1    1   -0.011018    0.119501    0.050325    11.00000    0.02360
C2    1    0.096003    0.174055   -0.106738    11.00000    0.02389
AFIX  23
H2A   2    0.070759    0.247574   -0.118440    11.00000   -1.20000
H2B   2    0.091818    0.143916   -0.262728    11.00000   -1.20000
AFIX   0
C3    1    0.250814    0.162602   -0.007513    11.00000    0.02318
AFIX  23
H3A   2    0.314697    0.211810   -0.087012    11.00000   -1.20000
H3B   2    0.249106    0.181320    0.157339    11.00000   -1.20000
AFIX   0
N1    3    0.310857    0.061079   -0.029937    11.00000    0.01975
AFIX 137
H1A   2    0.347148    0.053035   -0.173707    11.00000   -1.50000
H1B   2    0.241091    0.013688   -0.005203    11.00000   -1.50000
H1C   2    0.382108    0.052640    0.074989    11.00000   -1.50000
AFIX   0
HKLF 4

REM E
REM R1 =  0.0812 for     142 Fo > 4sig(Fo)  and  0.1083 for all     196 data
REM     26 parameters refined using      0 restraints

END

WGHT      0.1690      0.0000

REM Highest difference peak  0.269,  deepest hole -0.402,  1-sigma level  0.099
Q1    1   0.3441  0.1998  0.0022  11.00000  0.05    0.27
Q2    1   0.5000  0.0000  0.0000  10.50000  0.05    0.25
Q3    1   0.4559  0.1146  0.0679  11.00000  0.05    0.23
Q4    1   0.0789  0.1273  0.3724  11.00000  0.05    0.23
Q5    1   0.0365  0.2762 -0.2479  11.00000  0.05    0.22
Q6    1   0.0985  0.0644  0.3657  11.00000  0.05    0.21
Q7    1   0.3870  0.0084  0.0656  11.00000  0.05    0.20
Q8    1  -0.0155  0.0252  0.3376  11.00000  0.05    0.20
Q9    1   0.0612  0.0674  0.5101  11.00000  0.05    0.20
Q10   1   0.3205 -0.0932 -0.0167  11.00000  0.05    0.19
Q11   1   0.4742  0.0543 -0.2364  11.00000  0.05    0.18
Q12   1   0.2426  0.2833 -0.0231  11.00000  0.05    0.17
Q13   1   0.0969  0.2485 -0.3574  11.00000  0.05    0.12
Q14   1   0.2220  0.1353  0.0678  11.00000  0.05    0.12
Q15   1  -0.0127  0.2022 -0.3988  11.00000  0.05    0.11
Q16   1   0.4360  0.1002 -0.1050  11.00000  0.05    0.11
Q17   1   0.1640  0.1028 -0.2592  11.00000  0.05    0.11
Q18   1   0.1844  0.2341  0.1211  11.00000  0.05    0.11
Q19   1   0.3463  0.2013 -0.2243  11.00000  0.05    0.10
Q20   1  -0.2084  0.1253  0.0755  11.00000  0.05    0.09
Q21   1   0.1843  0.2227 -0.1480  11.00000  0.05    0.07
Q22   1  -0.1806  0.1164 -0.1053  11.00000  0.05    0.05
Q23   1   0.3988  0.2719 -0.1419  11.00000  0.05    0.05
Q24   1   0.1447  0.0189  0.0411  11.00000  0.05    0.03
Q25   1   0.0972  0.1036 -0.1297  11.00000  0.05    0.01
;
_shelx_res_checksum              39799
