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_7219430
_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                   9.1235(14)
_cell_length_b                   12.78(2)
_cell_length_c                   5.7014(11)
_cell_measurement_reflns_used    97
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6960
_cell_measurement_theta_min      5.9620
_cell_volume                     664.8(11)
_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         8030000(50000)
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.292
_diffrn_measured_fraction_theta_max 0.241
_diffrn_measurement_method       \w-scan
_diffrn_radiation_wavelength     0.71442
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.292
_diffrn_reflns_Laue_measured_fraction_max 0.241
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            606
_diffrn_reflns_point_group_measured_fraction_full 0.292
_diffrn_reflns_point_group_measured_fraction_max 0.241
_diffrn_reflns_theta_full        25.382
_diffrn_reflns_theta_max         28.243
_diffrn_reflns_theta_min         4.491
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  0.253
_exptl_absorpt_correction_T_min  0.171
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_description       prism
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0812
_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^)+(0.1690P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2060
_refine_ls_wR_factor_ref         0.2498
_reflns_Friedel_coverage         0.000
_reflns_number_gt                142
_reflns_number_total             196
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce02550d1.cif
_cod_data_source_block           8GPa_Pbca
_cod_depositor_comments
'Adding full bibliography for 7219427--7219430.cif.'
_cod_original_cell_volume        665.0(11)
_cod_database_code               7219430
_exptl_absorpt_correction_details
; Absorb7 and Absorb-GUI, Angel and Gonzalez-Platas (2013)
  J. Appl. Cryst. 46:252-254
;
_shelxl_version_number           2014/6
_shelx_res_checksum              39799