Understanding the Solid-State Hydration Behavior of a Common Amino Acid: Identification, Structural Characterization, and Hydration/Dehydration Processes of New Hydrate Phases of l-Lysine
Williams, P. Andrew; Hughes, Colan E.; Martin, Jean; Courvoisier, Emilie; Buanz, Asma B. M.; Gaisford, Simon; Harris, Kenneth D. M.; The Journal of Physical Chemistry C 120 (2016) 9385–; doi:10.1021/acs.jpcc.5b12420

data_1554069
_publ_section_title
;
 Understanding the Solid-State Hydration Behavior of a Common Amino Acid:
 Identification, Structural Characterization, and Hydration/Dehydration
 Processes of New Hydrate Phases of l-Lysine
;
_journal_issue                   17
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              9385
_journal_paper_doi               10.1021/acs.jpcc.5b12420
_journal_volume                  120
_journal_year                    2016
_chemical_formula_sum            'C6 H16 N2 O3'
_chemical_formula_weight         164.20
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             2016-01-18T15:03
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2016-01-18T15:03  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.93493(10)
_cell_length_b                   6.94133(11)
_cell_length_c                   20.5754(6)
_cell_volume                     847.63(3)
_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                     2016-01-18T15:03|LYSMH1||
_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                   'L-Lysine monohydrate'
_pd_proc_2theta_range_inc        0.01707
_pd_proc_2theta_range_max        70.00188
_pd_proc_2theta_range_min        3.99993
_pd_proc_info_datetime           2016-01-18T15:03:56
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 28 terms.
 Shifted Chebyshev function of 1st kind
      1:    2281.62     2:   -2522.20     3:    953.672     4:   -194.147    
      5:    26.4860     6:   -88.6565     7:    220.146     8:   -238.868    
      9:    131.124    10:   -9.22619    11:   -43.7078    12:    43.2660    
     13:   -36.1987    14:    7.71650    15:    24.4820    16:   -13.8541    
     17:   -3.92460    18:   -7.39199    19:    11.6037    20:    5.93645    
     21:   -27.1285    22:    22.9539    23:   -1.77156    24:   -15.3220    
     25:    16.8668    26:   -14.1642    27:    6.31065    28:    5.95675    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   1.19483  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.58624, Max=   1.30605
;
_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)   =   95.341 #2(GV)   =  -15.554 #3(GW)   =    4.198
 #4(GP)   =    0.000 #5(LX)   =    0.013 #6(LY)   =    6.359
 #7(S/L)  =   0.0272 #8(H/L)  =   0.0205
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =   -0.051 #15(L22) =    0.112 #16(L33) =    0.015
 #17(L12) =    0.031 #18(L13) =   -0.019 #19(L23) =    0.014
 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        0.0213
_pd_proc_ls_prof_wR_expected     0.0212
_pd_proc_ls_prof_wR_factor       0.0288
_pd_proc_number_of_points        3868
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.47
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_restraints     74
_refine_ls_R_Fsqd_factor         0.09509
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.346
_reflns_d_resolution_low         10.288
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_total             243
_cod_data_source_file            jp5b12420_si_003.cif
_cod_data_source_block           LYSMH1_publ
_cod_original_cell_volume        847.63(4)
_cod_database_code               1554069
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000