The Crystal Structure of L-Arginine
Emilie Courvoisier; P. Andrew Williams; Gin Keat Lim; Colan E. Hughes; Kenneth D. M. Harris; Chem. Commun. 48 (2012) 2761–2763; doi:10.1039/c2cc17203h

data_7107445
_publ_section_title
;
 The Crystal Structure of L-Arginine
;
_publ_section_title_footnote     ' ?'
_journal_name_full               'Chem. Commun.'
_journal_page_first              2761
_journal_page_last               2763
_journal_paper_doi               10.1039/c2cc17203h
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C6 H14 N4 O2'
_chemical_formula_weight         174.20
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2011-08-22T15:13
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-08-22T15:13 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.058(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.7565(4)
_cell_length_b                   16.0230(5)
_cell_length_c                   5.58047(28)
_cell_volume                     863.77(6)
_computing_structure_refinement  GSAS
_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                     2011-08-22T15:13|RIET_1||
_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
'from C:/Documents and Settings/emilie/My Documents/Data/ArgS-cap-l'
_pd_proc_2theta_range_inc        0.01707
_pd_proc_2theta_range_max        70.00637
_pd_proc_2theta_range_min        4.00442
_pd_proc_info_datetime           2011-08-22T15:13:12
_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: 5905.06 2: -6699.29 3: 2678.66 4: -703.542
5: 257.697 6: -287.545 7: 453.962 8: -662.033
9: 709.943 10: -480.741 11: 96.1616 12: 227.044
13: -303.200 14: 117.700 15: 96.6022 16: -136.295
17: 79.7649 18: -64.1878 19: 43.3414 20: 45.5407
21: -103.676 22: 77.5385 23: -13.7893 24: -22.8848
25: 36.3192 26: -36.3655 27: 27.0807 28: 0.687396
29: -19.7985 30: 30.2796 31: -24.4665 32: 8.75402
33: 18.7222 34: -32.0287 35: 10.8968 36: -4.65226
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
; March-Dollase
AXIS 1 Ratio= 1.08543 h= 0.000 k= 0.000 l= 1.000
Prefered orientation correction range: Min= 0.78198, Max= 1.13084
;
_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.
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        0.0133
_pd_proc_ls_prof_wR_expected     0.0137
_pd_proc_ls_prof_wR_factor       0.0185
_pd_proc_number_of_points        3868
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.33
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2
_refine_ls_number_restraints     146
_refine_ls_R_Fsqd_factor         0.08497
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.347
_reflns_d_resolution_low         9.660
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              4
_reflns_limit_l_min              -4
_reflns_number_total             393
_cod_data_source_file            c2cc17203h.txt
_cod_data_source_block           RIET_1_publ
_cod_original_cell_volume        863.77(10)
_cod_database_code               7107445
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000