High-pressure polymorphism in l-threonine between ambient pressure and 22 GPa
Giordano, Nico; Beavers, Christine M.; Kamenev, Konstantin V.; Marshall, William G.; Moggach, Stephen A.; Patterson, Simon D.; Teat, Simon J.; Warren, John E.; Wood, Peter A.; Parsons, Simon; CrystEngComm 21 (2019) 4444–; doi:10.1039/C9CE00388F

data_7232742
_publ_section_title
;
 High-pressure polymorphism in l-threonine between ambient pressure and 22
 GPa
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              4444
_journal_paper_doi               10.1039/C9CE00388F
_journal_volume                  21
_journal_year                    2019
_chemical_absolute_configuration syn
_chemical_formula_sum            'C4 H9 N O3'
_chemical_formula_weight         119.12
_chemical_name_common            L-threonine
_chemical_name_systematic        '(2S,3R)-2-amino-3-hydroxybutanoic acid'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-03-15 deposited with the CCDC.    2019-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.799(2)
_cell_length_b                   12.972(5)
_cell_length_c                   6.432(3)
_cell_measurement_reflns_used    1242
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16.37
_cell_measurement_theta_min      3.16
_cell_volume                     400.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_pressure         13.94
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.481
_diffrn_measured_fraction_theta_max 0.482
_diffrn_measurement_device_type  'Perkin-Elmer a-Si Detector'
_diffrn_measurement_method       '\f shutterless scan'
_diffrn_radiation_monochromator  silicon(111)
_diffrn_radiation_source         'Advanced Light Source Beamline 12.2.2'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.49594
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.481
_diffrn_reflns_Laue_measured_fraction_max 0.482
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            737
_diffrn_reflns_point_group_measured_fraction_full 0.454
_diffrn_reflns_point_group_measured_fraction_max 0.455
_diffrn_reflns_theta_full        16.352
_diffrn_reflns_theta_max         16.352
_diffrn_reflns_theta_min         3.159
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_correction_T_min  0.5285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 (Sheldrick, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_description       blade
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Flack x determined using 72 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         281
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0989P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1401
_reflns_Friedel_coverage         0.487
_reflns_Friedel_fraction_full    0.407
_reflns_Friedel_fraction_max     0.407
_reflns_number_gt                249
_reflns_number_total             281
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00388f5.cif
_cod_data_source_block           13_94GPa
_cod_depositor_comments
'Adding full bibliography for 7232730--7232750.cif.'
_cod_database_code               7232742
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.995
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              45529