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_1556094
_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            'C18 H22 N2 O5'
_chemical_formula_weight         346.38
_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             2013-05-09T16:47
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2013-05-09T16:47  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 100.0115(35)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   12.1112(5)
_cell_length_b                   5.42130(17)
_cell_length_c                   13.7691(5)
_cell_volume                     890.29(6)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      294
_diffrn_radiation_polarisn_ratio 0.55
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2013-05-09T16:47|PHEHH||
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01707
_pd_meas_2theta_range_max        70.00196
_pd_meas_2theta_range_min        4.0
_pd_meas_number_of_points        3868
_pd_phase_name                   'Phenylalanine hemihydrate'
_pd_proc_2theta_range_inc        0.01707
_pd_proc_2theta_range_max        70.00987
_pd_proc_2theta_range_min        4.00792
_pd_proc_info_datetime           2013-05-09T16:47:07
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 32 terms.
 Shifted Chebyshev function of 1st kind
      1:    1649.92     2:   -1766.58     3:    693.800     4:   -179.157    
      5:    83.7192     6:   -107.183     7:    136.613     8:   -152.244    
      9:    154.939    10:   -114.131    11:    29.2524    12:    56.7405    
     13:   -82.2995    14:    34.8510    15:    25.6061    16:   -37.8307    
     17:    24.4648    18:   -21.2121    19:    13.5298    20:    11.9516    
     21:   -30.2583    22:    24.0103    23:   -7.96025    24:   -5.21255    
     25:    11.9128    26:   -9.22746    27:   0.900061    28:    4.41586    
     29:   -8.62295    30:    7.86254    31:   -3.63368    32:    2.71480    
;
_pd_proc_ls_peak_cutoff          0.00500
_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)   =  205.085 #2(GV)   =   15.671 #3(GW)   =    0.482
 #4(GP)   =    0.000 #5(LX)   =    2.846 #6(LY)   =   36.919
 #7(S/L)  =   0.0216 #8(H/L)  =   0.0215
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =   -0.159 #15(L22) =   -1.356 #16(L33) =   -0.154
 #17(L12) =    0.024 #18(L13) =    0.015 #19(L23) =    0.018
 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        0.0221
_pd_proc_ls_prof_wR_expected     0.0253
_pd_proc_ls_prof_wR_factor       0.0296
_pd_proc_number_of_points        3868
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.22
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_restraints     133
_refine_ls_R_Fsqd_factor         0.16533
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.344
_reflns_d_resolution_low         13.559
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              -10
_reflns_number_total             445
_cod_data_source_file            jp401547f_si_002.cif
_cod_data_source_block           PHEHH_publ
_cod_original_cell_volume        890.29(8)
_cod_database_code               1556094
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000