Pressure-induced phase transitions in <small>L</small>-alanine, revisited
Tumanov, N. A.; Boldyreva, E. V.; Kolesov, B. A.; Kurnosov, A. V.; Quesada Cabrera, R.; Acta Crystallographica Section B 66 (2010) 458–471; doi:10.1107/S010876811001983X

data_2104783
_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                   5.7464(5)
_cell_length_b                   5.834(5)
_cell_length_c                   12.260(2)
_cell_measurement_pressure       800000
_cell_measurement_reflns_used    792
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9902
_cell_measurement_theta_min      3.9034
_cell_volume                     411.0(4)
_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 0.423
_diffrn_measured_fraction_theta_max 0.423
_diffrn_measurement_device_type  'Oxford Diffraction KM4 CCD'
_diffrn_measurement_method       \w
_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  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2584
_diffrn_reflns_theta_full        27.11
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         3.92
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Absorb6.1 (R. J. Angel, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.125
_refine_diff_density_min         -0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0353
_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/[\s^2^(Fo^2^)+(0.0450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                248
_reflns_number_total             361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gp5038.cif
_cod_data_source_block           0.8GPa
_cod_database_code               2104783
_cod_database_fobs_code          2104783