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_1556093
_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 H13 N O3'
_chemical_formula_weight         183.21
_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             2013-05-09T16:51
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2013-05-09T16:51  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 101.1125(14)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.0075(4)
_cell_length_b                   5.43017(11)
_cell_length_c                   13.93996(33)
_cell_volume                     966.16(4)
_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                     2013-05-09T16:51|PHEBWE1||
_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 B'
_pd_proc_2theta_range_inc        0.01707
_pd_proc_2theta_range_max        70.0019
_pd_proc_2theta_range_min        3.99994
_pd_proc_info_datetime           2013-05-09T16:51:24
_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:    7082.59     2:   -7850.81     3:    2875.09     4:   -648.468    
      5:    265.871     6:   -360.289     7:    519.485     8:   -728.414    
      9:    780.255    10:   -546.175    11:    124.786    12:    272.493    
     13:   -386.423    14:    147.015    15:    127.503    16:   -168.683    
     17:    91.7072    18:   -89.7997    19:    56.4826    20:    65.6846    
     21:   -139.685    22:    102.680    23:   -26.6604    24:   -25.4234    
     25:    63.1569    26:   -57.2617    27:    17.9101    28:    39.8438    
     29:   -50.4470    30:    41.8946    31:   -20.1340    32:    11.7058    
     33:    17.3680    34:   -29.0840    35:    37.8374    36:   -8.12097    
;
_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)   =  218.013 #2(GV)   =  -21.660 #3(GW)   =    5.091
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =    2.904
 #7(S/L)  =   0.0190 #8(H/L)  =   0.0245
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.081 #15(L22) =    0.060 #16(L33) =    0.068
 #17(L12) =    0.037 #18(L13) =    0.016 #19(L23) =    0.010
 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        0.0118
_pd_proc_ls_prof_wR_expected     0.0124
_pd_proc_ls_prof_wR_factor       0.0160
_pd_proc_number_of_points        3868
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.34
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_restraints     150
_refine_ls_R_Fsqd_factor         0.15861
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.344
_reflns_d_resolution_low         13.679
_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             492
_cod_data_source_file            jp401547f_si_003.cif
_cod_data_source_block           PHEBWE1_publ
_cod_original_cell_volume        966.16(6)
_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        'C9 H13.00 N O3'
_cod_database_code               1556093
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000