β-Alanine under pressure: towards understanding the nature of phase transitions
Zakharov, Boris A.; Tumanov, Nikolay A.; Boldyreva, Elena V.; CrystEngComm 17 (2015) 2074–; doi:10.1039/C4CE02550D

data_7219428
_publ_section_title
;
 \b-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                   9.4310(8)
_cell_length_b                   12.826(16)
_cell_length_c                   5.6952(5)
_cell_measurement_reflns_used    229
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6250
_cell_measurement_theta_min      4.3470
_cell_volume                     688.9(9)
_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_pressure         6300000(50000)
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.310
_diffrn_measured_fraction_theta_max 0.266
_diffrn_measurement_method       \w-scan
_diffrn_radiation_wavelength     0.71442
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.310
_diffrn_reflns_Laue_measured_fraction_max 0.266
_diffrn_reflns_limit_h_max       12
_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            567
_diffrn_reflns_point_group_measured_fraction_full 0.310
_diffrn_reflns_point_group_measured_fraction_max 0.266
_diffrn_reflns_theta_full        25.382
_diffrn_reflns_theta_max         27.896
_diffrn_reflns_theta_min         4.496
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.253
_exptl_absorpt_correction_T_min  0.169
_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    1.718
_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         0.163
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         217
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0550
_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/[\s^2^(Fo^2^)+(0.1164P)^2^+0.0453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1561
_reflns_Friedel_coverage         0.000
_reflns_number_gt                195
_reflns_number_total             217
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce02550d1.cif
_cod_data_source_block           6.3GPa_Pbca
_cod_depositor_comments
'Adding full bibliography for 7219427--7219430.cif.'
_cod_database_code               7219428
_shelxl_version_number           2014/6
_shelx_res_checksum              3950