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###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
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# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
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data_global
_audit_creation_method     SHELXL-97
_journal_data_validation_number     ?
_journal_date_recd_electronic     2002-04-22
_journal_date_accepted     2002-05-07
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2002
_journal_volume     58
_journal_issue      6
_journal_page_first     o646
_journal_page_last     o648
_journal_paper_category     EO
_publ_contact_author_name     'R. K. Rajaram'
_publ_contact_author_address
;
Department of Physics
Madurai Kamaraj University
Madurai 625 021
India
;
_publ_contact_author_email     sshiya@yahoo.com
_publ_contact_author_fax         .452E-305
_publ_contact_author_phone     '0452-858471.Ext.352'
_publ_section_title
;
L-Ornithine nitrate
;
loop_
    _publ_author_name
    _publ_author_address
    'S. Ramaswamy'
;
Laser Laboratory
School of Physics
Madurai Kamaraj University
Madurai 625 021
India
;
    'B. Sridhar'
;
Department of Physics
Madurai Kamaraj University
Madurai 625 021
India
;
    'V. Ramakrishnan'
;
Laser Laboratory
School of Physics
Madurai Kamaraj University
Madurai 625 021=09
India
;
    'R. K. Rajaram'
;
Department of Physics
Madurai Kamaraj University
Madurai 625 021
India
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
L-ornithine nitrate
;
_chemical_name_common     'L-ornithine nitrate'
_chemical_formula_moiety     'C5 H13 N2 O2 1+, N O3 1-'
_chemical_formula_sum     'C5 H13 N3 O5'
_chemical_formula_iupac     'C5 H13 N2 O2 1+, N O3 1-'
_chemical_formula_weight     195.18
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z'
_cell_length_a     5.1944(6)
_cell_length_b     7.8030(10)
_cell_length_c     11.0500(10)
_cell_angle_alpha     90.00
_cell_angle_beta     98.750(10)
_cell_angle_gamma     90.00
_cell_volume     442.66(9)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     24
_cell_measurement_theta_min     9.8
_cell_measurement_theta_max     14.4
_cell_measurement_temperature     293(2)
_exptl_crystal_description     needle
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.6
_exptl_crystal_size_mid     0.3
_exptl_crystal_size_min     0.3
_exptl_crystal_density_diffrn     1.464
_exptl_crystal_density_meas     1.438
_exptl_crystal_density_method
                     'flotation in a mixture of carbon tetrachloride and xylene'
_exptl_crystal_F_000     208
_exptl_absorpt_coefficient_mu     0.130
_exptl_absorpt_correction_type     '\y scan'
_exptl_absorpt_process_details     '(North et al., 1968)'
_exptl_absorpt_correction_T_min     0.887
_exptl_absorpt_correction_T_max     0.956
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Enraf-Nonius CAD-4'
_diffrn_measurement_method     ω-2/q
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     1295
_diffrn_reflns_av_R_equivalents     0.0316
_diffrn_reflns_av_sigmaI/netI     0.0264
_diffrn_reflns_theta_min     1.86
_diffrn_reflns_theta_max     25.02
_diffrn_reflns_theta_full     25.02
_diffrn_measured_fraction_theta_max     0.995
_diffrn_measured_fraction_theta_full     0.995
_diffrn_reflns_limit_h_min     -1
_diffrn_reflns_limit_h_max     6
_diffrn_reflns_limit_k_min     -1
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     13
_diffrn_standards_number     3
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     60
_diffrn_standards_decay_%     none
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     963
_reflns_number_gt     919
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.039
_refine_ls_R_factor_gt     0.037
_refine_ls_wR_factor_gt     0.088
_refine_ls_wR_factor_ref     0.090
_refine_ls_goodness_of_fit_ref     1.16
_refine_ls_restrained_S_all     1.16
_refine_ls_number_reflns     838
_refine_ls_number_parameters     119
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.06P)²+0.0457P] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     <0.001
_refine_ls_shift/su_mean     <0.001
_refine_diff_density_max     0.22
_refine_diff_density_min     -0.24
_refine_ls_extinction_method     SHELXL97
_refine_ls_extinction_coef     0.64(5)
_refine_ls_extinction_expression
                                'Fc^*^=3DkFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_cell_refinement     'CAD-4 Software'
_computing_data_reduction     'CAD-4 Software'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'PLATON (Spek, 1999)'
_computing_publication_material     'SHELXL97'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    O1A 0.2581(3) 0.1101(3) 0.41866(14) 0.0382(5) Uani d . 1 . . O
    O1B 0.6749(3) 0.1187(3) 0.50548(16) 0.0352(5) Uani d . 1 . . O
    C1 0.4346(4) 0.1404(3) 0.5045(2) 0.0256(5) Uani d . 1 . . C
    C2 0.3529(4) 0.2038(3) 0.62462(19) 0.0256(5) Uani d . 1 . . C
    H2 0.5000 0.2617 0.6742 0.031 Uiso calc R 1 . . H
    N1 0.1297(4) 0.3251(3) 0.59711(17) 0.0273(5) Uani d . 1 . . N
    H1A 0.1774 0.4146 0.5557 0.041 Uiso calc R 1 . . H
    H1B 0.0821 0.3611 0.6669 0.041 Uiso calc R 1 . . H
    H1C -0.0037 0.2721 0.5523 0.041 Uiso calc R 1 . . H
    C3 0.2634(5) 0.0528(3) 0.6963(2) 0.0310(6) Uani d . 1 . . C
    H3A 0.1892 0.0968 0.7656 0.037 Uiso calc R 1 . . H
    H3B 0.1273 -0.0088 0.6440 0.037 Uiso calc R 1 . . H
    N2 0.5796(4) -0.3618(3) 0.82032(19) 0.0369(5) Uani d . 1 . . N
    H2A 0.5132 -0.4560 0.8490 0.055 Uiso calc R 1 . . H
    H2B 0.7047 -0.3203 0.8766 0.055 Uiso calc R 1 . . H
    H2C 0.6458 -0.3874 0.7528 0.055 Uiso calc R 1 . . H
    C4 0.4809(5) -0.0708(4) 0.7427(2) 0.0341(6) Uani d . 1 . . C
    H4A 0.5762 -0.1000 0.6766 0.041 Uiso calc R 1 . . H
    H4B 0.6010 -0.0168 0.8073 0.041 Uiso calc R 1 . . H
    C5 0.3714(5) -0.2318(4) 0.7912(2) 0.0339(6) Uani d . 1 . . C
    H5A 0.2971 -0.2050 0.8643 0.041 Uiso calc R 1 . . H
    H5B 0.2340 -0.2772 0.7304 0.041 Uiso calc R 1 . . H
    N11 0.8877(5) 0.8459(3) 0.0809(2) 0.0454(6) Uani d . 1 . . N
    O1 1.0196(5) 0.9042(4) 0.17461(18) 0.0695(9) Uani d . 1 . . O
    O2 0.6487(5) 0.8499(4) 0.0688(3) 0.0658(7) Uani d . 1 . . O
    O3 0.9906(7) 0.7785(8) 0.0018(4) 0.1055(15) Uani d . 1 . . O
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    O1A 0.0318(8) 0.0549(12) 0.0287(8) -0.0065(9) 0.0075(6) -0.0079(9)
    O1B 0.0259(8) 0.0356(9) 0.0464(10) 0.0022(8) 0.0126(7) -0.0069(8)
    C1 0.0264(11) 0.0225(11) 0.0290(10) -0.0017(9) 0.0075(9) -0.0011(9)
    C2 0.0256(10) 0.0238(11) 0.0277(10) 0.0037(9) 0.0044(8) -0.0018(9)
    N1 0.0272(10) 0.0248(10) 0.0307(9) 0.0019(9) 0.0071(7) 0.0000(8)
    C3 0.0334(12) 0.0314(12) 0.0300(11) 0.0038(10) 0.0101(9) 0.0022(10)
    N2 0.0432(12) 0.0340(11) 0.0337(10) 0.0055(10) 0.0066(8) 0.0048(9)
    C4 0.0345(12) 0.0318(13) 0.0356(11) 0.0038(12) 0.0045(10) 0.0039(11)
    C5 0.0383(13) 0.0322(13) 0.0326(12) 0.0038(11) 0.0104(10) 0.0029(10)
    N11 0.0526(14) 0.0534(15) 0.0331(11) -0.0146(12) 0.0156(11) -0.0062(11)
    O1 0.0846(16) 0.090(2) 0.0349(10) -0.0521(17) 0.0108(10) -0.0085(13)
    O2 0.0509(13) 0.0727(17) 0.0745(16) 0.0021(12) 0.0116(11) -0.0244(13)
    O3 0.0603(13) 0.194(4) 0.0663(14) -0.012(2) 0.0237(11) -0.060(2)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    O1A C1 . 1.238(3) y
    O1B C1 . 1.258(3) y
    C1 C2 . 1.535(3) ?
    C2 N1 . 1.492(3) ?
    C2 C3 . 1.531(3) ?
    C2 H2 . 0.98 ?
    N1 H1A . 0.89 ?
    N1 H1B . 0.89 ?
    N1 H1C . 0.89 ?
    C3 C4 . 1.514(3) ?
    C3 H3A . 0.97 ?
    C3 H3B . 0.97 ?
    N2 C5 . 1.482(3) ?
    N2 H2A . 0.89 ?
    N2 H2B . 0.89 ?
    N2 H2C . 0.89 ?
    C4 C5 . 1.510(4) ?
    C4 H4A . 0.97 ?
    C4 H4B . 0.97 ?
    C5 H5A . 0.97 ?
    C5 H5B . 0.97 ?
    N11 O3 . 1.212(4) ?
    N11 O2 . 1.229(3) ?
    N11 O1 . 1.238(3) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1A C1 O1B . . 126.8(2) y
    O1A C1 C2 . . 117.02(18) y
    O1B C1 C2 . . 116.14(19) y
    N1 C2 C3 . . 107.80(18) ?
    N1 C2 C1 . . 109.69(17) ?
    C3 C2 C1 . . 110.17(19) ?
    N1 C2 H2 . . 109.7 ?
    C3 C2 H2 . . 109.7 ?
    C1 C2 H2 . . 109.7 ?
    C2 N1 H1A . . 109.5 ?
    C2 N1 H1B . . 109.5 ?
    H1A N1 H1B . . 109.5 ?
    C2 N1 H1C . . 109.5 ?
    H1A N1 H1C . . 109.5 ?
    H1B N1 H1C . . 109.5 ?
    C4 C3 C2 . . 113.29(19) ?
    C4 C3 H3A . . 108.9 ?
    C2 C3 H3A . . 108.9 ?
    C4 C3 H3B . . 108.9 ?
    C2 C3 H3B . . 108.9 ?
    H3A C3 H3B . . 107.7 ?
    C5 N2 H2A . . 109.5 ?
    C5 N2 H2B . . 109.5 ?
    H2A N2 H2B . . 109.5 ?
    C5 N2 H2C . . 109.5 ?
    H2A N2 H2C . . 109.5 ?
    H2B N2 H2C . . 109.5 ?
    C5 C4 C3 . . 110.4(2) ?
    C5 C4 H4A . . 109.6 ?
    C3 C4 H4A . . 109.6 ?
    C5 C4 H4B . . 109.6 ?
    C3 C4 H4B . . 109.6 ?
    H4A C4 H4B . . 108.1 ?
    N2 C5 C4 . . 110.2(2) ?
    N2 C5 H5A . . 109.6 ?
    C4 C5 H5A . . 109.6 ?
    N2 C5 H5B . . 109.6 ?
    C4 C5 H5B . . 109.6 ?
    H5A C5 H5B . . 108.1 ?
    O3 N11 O2 . . 118.8(3) ?
    O3 N11 O1 . . 120.9(3) ?
    O2 N11 O1 . . 120.2(3) ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O1A C1 C2 N1 . . . . -39.2(3) y
    O1B C1 C2 N1 . . . . 143.3(2) ?
    O1A C1 C2 C3 . . . . 79.3(3) ?
    O1B C1 C2 C3 . . . . -98.2(2) ?
    N1 C2 C3 C4 . . . . -173.54(19) y
    C1 C2 C3 C4 . . . . 66.8(2) ?
    C2 C3 C4 C5 . . . . -169.4(2) y
    C3 C4 C5 N2 . . . . 172.15(18) y
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    N1 H1A O1B 2_656 0.89 1.93 2.813(3) 169.0
    N1 H1B O1 2_646 0.89 1.93 2.818(3) 171.6
    N1 H1C O1B 1_455 0.89 2.06 2.911(3) 160.9
    N2 H2A O2 2_636 0.89 2.01 2.899(4) 172.7
    N2 H2B O3 1_546 0.89 2.02 2.911(4) 178.7
    N2 H2C O1A 2_646 0.89 2.03 2.900(3) 164.7
