#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010241.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2010241
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  2041
_journal_page_last  2043
_publ_section_title
;
L-Nitroarginine Monohydrochloride Monohydrate
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
_[local]_cod_cif_authors_sg_Hall 'P 2y1'
loop_
_publ_author_name
  'Okabe, N.'
  'Kohyama, Y.'
  'Ikeda, K.'
  'Sunano, S.'
_chemical_formula_moiety  'C6 H16 Cl N5 O5'
_chemical_formula_sum  'C6 H16 Cl N5 O5'
_chemical_formula_weight  273.68
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y+1/2,-z'
_cell_length_a  13.559(3)
_cell_length_b  5.936(3)
_cell_length_c  16.339(3)
_cell_angle_alpha  90.
_cell_angle_beta  107.80(2)
_cell_angle_gamma  90.
_cell_volume  1252.0(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.452
_exptl_crystal_density_meas  1.449(4)
_refine_ls_R_factor_obs  0.056
_refine_ls_wR_factor_obs  0.057
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  Cl(1) .9202(2) -.3397 .3596(2)
  Cl(2) .4100(2) -.2670(6) .3718(2)
  O(1) .9883(4) -.4330(10)
  .6932(3)
  O(1') .5029(4) .1060(10)
  .2968(4)
  O(2) .8620(5) -.469(2) .5713(4)
  O(2') .6404(5) .0240(10)
  .4077(4)
  O(3) .4920(5) .496(2) .9310(5)
  O(3') 1.0059(5) -.4990(10)
  .0648(4)
  O(4) .4912(6) .2010(10)
  .8531(5)
  O(4') 1.0115(5) -.2050(10)
  .1444(5)
  O(5) .6213(5) -.4130(10)
  .5037(4)
  O(6) .1187(4) -.4510(10)
  .5208(4)
  N(1) .7665(5) -.0940(10)
  .5930(4)
  N(1') .7373(5) .4050(10)
  .3990(4)
  N(2) .6679(6) .016(2) .8695(5)
  N(2') .8361(5) -.0310(10)
  .1419(5)
  N(3) .8012(6) .234(2) .9502(5)
  N(3') .6988(6) -.251(2) .0617(5)
  N(4) .6426(6) .359(2) .9385(5)
  N(4') .8590(5) -.370(2) .0694(4)
  N(5) .5381(6) .344(2) .9058(6)
  N(5') .9614(6) -.347(2) .0943(5)
  C(1) .9004(6) -.375(2) .6372(5)
  C(1') .5947(7) .145(2) .3484(6)
  C(2) .8517(7) -.177(2) .6664(5)
  C(2') .6432(7) .351(2) .3252(6)
  C(3) .8134(9) -.251(3) .7413(6)
  C(3') .6703(6) .327(2) .2412(5)
  C(4) .7570(9) -.117(4) .7746(8)
  C(4') .7399(6) .137(2) .2383(5)
  C(5) .7310(7) -.167(2) .8517(6)
  C(5') .7729(6) .159(2) .1568(6)
  C(6) .7021(7) .198(2) .9172(6)
  C(6') .8016(7) -.212(2) .0943(5)
  H(1) 1.0198 -.6053 .6826
  H(1A) .7182 -.2086 .5715
  H(1B) .7353 .0329 .6096
  H(1C) .7956 -.0474 .5481
  H(1') .4445 .0250 .3262
  H(1'A) .7729 .2739 .4241
  H(1'B) .7210 .4955 .4400
  H(1'C) .7856 .4926 .3763
  H(2) .5794 -.0295 .8604
  H(2') .9132 -.0321 .1586
  H(3A) .8501 .1037 .9404
  H(3B) .8363 .3551 .9970
  H(2'1) .6251 .4772 .3224
  H(3'A) .6532 -.1656 .0845
  H(3'B) .6678 -.3337 .0011
  H(3'1) .5995 .3148 .1933
  H(5A) .5988 -.5647 .5378
  H(5B) .5829 -.4468 .4460
  H(4'1) .7085 -.0062 .2390
  H(3'2) .7114 .4462 .2247
  H(6A) .0425 -.4385 .4989
  H(6B) .1411 -.3173 .4961
  H(4'2) .8015 .1651 .2992
  H(5'1) .6967 .1684 .1118
  H(5'2) .8129 .2932 .1607
  H(21) .8888 -.0594 .6786
  H(31) .7729 -.3840 .7217
  H(32) .8732 -.2905 .7869
  H(41) .6924 -.0989 .7299
  H(42) .7923 .0228 .7840
  H(51) .6731 -.3062 .8428
  H(52) .8044 -.1807 .8980
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O(1) C(1) . . 1.307(9) yes
  O(1') C(1') . . 1.290(10)
  yes
  O(2) C(1) . . 1.180(10)
  yes
  O(2') C(1') . . 1.210(10)
  yes
  O(3) N(5) . . 1.240(10)
  yes
  O(3') N(5') . . 1.260(10)
  yes
  O(4) N(5) . . 1.240(10)
  yes
  O(4') N(5') . . 1.230(10)
  yes
  N(1) C(2) . . 1.480(10)
  yes
  N(1') C(2') . . 1.500(10)
  yes
  N(2) C(5) . . 1.470(10)
  yes
  N(2) C(6) . . 1.330(10)
  yes
  N(2') C(5') . . 1.480(10)
  yes
  N(2') C(6') . . 1.320(10)
  yes
  N(3) C(6) . . 1.300(10)
  yes
  N(3') C(6') . . 1.350(10)
  yes
  N(4) N(5) . . 1.360(10)
  yes
  N(4) C(6) . . 1.360(10)
  yes
  N(4') N(5') . . 1.329(9) yes
  N(4') C(6') . . 1.360(10)
  yes
  C(1) C(2) . . 1.490(10)
  yes
  C(1') C(2') . . 1.490(10)
  yes
  C(2) C(3) . . 1.530(10)
  yes
  C(2') C(3') . . 1.530(10)
  yes
  C(3) C(4) . . 1.33(2) yes
  C(3') C(4') . . 1.480(10)
  yes
  C(4) C(5) . . 1.440(10)
  yes
  C(4') C(5') . . 1.530(10)
  yes
  O(1) H(1) . . 1.144 no
  O(1') H(1') . . 1.148 no
  O(5) H(5A) . . 1.151 no
  O(5) H(5B) . . 0.949 no
  O(6) H(6A) . . 0.987 no
  O(6) H(6B) . . 0.980 no
  N(1) H(1A) . . 0.936 no
  N(1) H(1B) . . 0.941 no
  N(1) H(1C) . . 0.973 no
  N(1') H(1'A) . . 0.940 no
  N(1') H(1'B) . . 0.937 no
  N(1') H(1'C) . . 0.995 no
  N(2) H(2) . . 1.195 no
  N(2') H(2') . . 0.997 no
  N(3) H(3A) . . 1.063 no
  N(3) H(3B) . . 1.051 no
  N(3') H(3'A) . . 0.958 no
  N(3') H(3'B) . . 1.069 no
  C(2) H(21) . . 0.850 no
  C(2') H(2'1) . . 0.785 no
  C(3) H(31) . . 0.960 no
  C(3) H(32) . . 0.948 no
  C(3') H(3'1) . . 1.039 no
  C(3') H(3'2) . . 0.988 no
  C(4) H(41) . . 0.959 no
  C(4) H(42) . . 0.945 no
  C(4') H(4'1) . . 0.952 no
  C(4') H(4'2) . . 1.098 no
  C(5) H(51) . . 1.119 no
  C(5) H(52) . . 1.053 no
  C(5') H(5'1) . . 1.071 no
  C(5') H(5'2) . . 0.954 no
_cod_database_code 2010241