Expanding the Solid-State Landscape of l-Phenylalanine: Discovery of Polymorphism and New Hydrate Phases, with Rationalization of Hydration/Dehydration Processes
Williams, P. Andrew; Hughes, Colan. E.; Buanz, Asma B. M.; Gaisford, Simon; Harris, Kenneth D. M.; The Journal of Physical Chemistry C 117 (2013) 12136–; doi:10.1021/jp401547f

data_1556095
_publ_section_title
;
 Expanding the Solid-State Landscape of l-Phenylalanine: Discovery of
 Polymorphism and New Hydrate Phases, with Rationalization of
 Hydration/Dehydration Processes
;
_journal_issue                   23
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              12136
_journal_paper_doi               10.1021/jp401547f
_journal_volume                  117
_journal_year                    2013
_chemical_formula_sum            'C9 H11 N O2'
_chemical_formula_weight         165.19
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2013-05-09T16:42
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2013-05-09T16:42  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 99.5976(26)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.063(11)
_cell_length_b                   5.412(5)
_cell_length_c                   13.676(13)
_cell_volume                     880.3(14)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      295
_diffrn_radiation_polarisn_ratio 0.55
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_correction_T_max  0.63231
_exptl_absorpt_correction_T_min  0.10491
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 3
 Surface roughness abs. correction (Suortti)
Terms =     0.74915E-01    0.30091    
Correction is refined.
;
_pd_block_id                     2013-05-09T16:42|PHE||
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01607
_pd_meas_2theta_range_max        42.99218
_pd_meas_2theta_range_min        4.0
_pd_meas_number_of_points        2428
_pd_phase_name                   'Phenylalanine new anhydrous'
_pd_proc_2theta_range_inc        0.01607
_pd_proc_2theta_range_max        42.99218
_pd_proc_2theta_range_min        4.0
_pd_proc_info_datetime           2013-05-09T16:42:22
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    4478.25     2:   -6766.62     3:    5229.57     4:   -3102.45    
      5:    1908.45     6:   -1086.27     7:    490.189     8:    73.7999    
      9:   -364.788    10:    396.535    11:   -361.039    12:    323.508    
     13:   -290.759    14:    241.157    15:   -155.938    16:    86.3891    
     17:   -48.5966    18:   -8.57718    19:    60.8076    20:   -93.8141    
     21:    100.853    22:   -107.799    23:    116.147    24:   -101.971    
     25:    73.6972    26:   -25.2304    27:   -12.8909    28:    32.8513    
     29:   -44.0476    30:    62.3461    31:   -57.6506    32:    46.5975    
     33:   -36.5407    34:    22.6090    35:   -2.26816    36:   -20.3282    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.68556  h= 1.000  k= 0.000  l= 0.000
 Prefered orientation correction range: Min=   0.56764, Max=   3.10354
;
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 #1(GU)   =  872.537 #2(GV)   =  -41.796 #3(GW)   =    8.846
 #4(GP)   =    0.000 #5(LX)   =    4.110 #6(LY)   =   51.570
 #7(S/L)  =   0.0005 #8(H/L)  =   0.0005
 #9(trns) =    32.82 #10(shft)=  -6.2245
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =   -0.390 #15(L22) =   -1.971 #16(L33) =   -0.288
 #17(L12) =    0.003 #18(L13) =   -0.041 #19(L23) =   -0.003
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0301
_pd_proc_ls_prof_wR_expected     0.0163
_pd_proc_ls_prof_wR_factor       0.0450
_pd_proc_number_of_points        2428
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   3.01
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_restraints     136
_refine_ls_R_Fsqd_factor         0.08015
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        2.171
_reflns_d_resolution_low         13.484
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              2
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              -6
_reflns_number_total             120
_cod_data_source_file            jp401547f_si_001.cif
_cod_data_source_block           PHE_publ
_cod_original_cell_volume        880.3(24)
_cod_database_code               1556095
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000