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_1554070
_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            'C12 H29.99 N4 O5'
_chemical_formula_weight         310.39
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_date             2016-01-18T14:37
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2016-01-18T14:37  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 101.078(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   9.53090(27)
_cell_length_b                   5.21728(17)
_cell_length_c                   17.6011(8)
_cell_volume                     858.91(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                     2016-01-18T14:37|LYSDP2||
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01707
_pd_meas_2theta_range_max        69.98489
_pd_meas_2theta_range_min        4.0
_pd_meas_number_of_points        3867
_pd_phase_name                   'L-Lysine hemihydrate'
_pd_proc_2theta_range_inc        0.01707
_pd_proc_2theta_range_max        69.98575
_pd_proc_2theta_range_min        4.00086
_pd_proc_info_datetime           2016-01-18T14:37:42
_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:    1797.31     2:   -1991.15     3:    786.150     4:   -224.043    
      5:    116.991     6:   -132.952     7:    167.022     8:   -193.461    
      9:    190.479    10:   -120.123    11:    17.6307    12:    75.5890    
     13:   -108.775    14:    67.2565    15:   -7.10830    16:   -9.06808    
     17:    4.37880    18:   -6.83940    19:    3.54888    20:    23.3796    
     21:   -41.6083    22:    29.2813    23:   -9.49371    24:   -9.88824    
     25:    22.6872    26:   -22.7304    27:    12.9605    28:   -4.17760    
     29:   -2.28639    30:    1.45563    31:    7.45211    32:   -9.36789    
     33:    1.43817    34:    3.81944    35:   -2.33699    36:   -3.77004    
;
_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)   =   57.284 #2(GV)   =   26.894 #3(GW)   =    0.355
 #4(GP)   =    0.000 #5(LX)   =    1.837 #6(LY)   =    0.638
 #7(S/L)  =   0.0190 #8(H/L)  =   0.0192
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.163 #15(L22) =    0.800 #16(L33) =    0.081
 #17(L12) =   -0.095 #18(L13) =    0.074 #19(L23) =   -0.067
 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        0.0235
_pd_proc_ls_prof_wR_expected     0.0245
_pd_proc_ls_prof_wR_factor       0.0313
_pd_proc_number_of_points        3867
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.37
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_restraints     105
_refine_ls_R_Fsqd_factor         0.24366
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.345
_reflns_d_resolution_low         17.273
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              3
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              -13
_reflns_number_total             217
_cod_data_source_file            jp5b12420_si_002.cif
_cod_data_source_block           LYSDP2_publ
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1554070
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000