#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014416.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_2014416
loop_
_publ_author_name
'Zhang, Xiaomei'
'Budow, Simone'
'Leonard, Peter'
'Eickmeier, Henning'
'Seela, Frank'
_publ_section_title
;
N^8^-(2'-O-Methylribofuranosyl)-8-aza-7-deazaadenine monohydrate
;
_journal_name_full 'Acta Crystallographica, Section C'
_journal_page_first o79
_journal_page_last o81
_journal_volume 62
_journal_year 2006
_chemical_formula_iupac 'C11 H15 N5 O4, H2 O'
_chemical_formula_moiety 'C11 H15 N5 O4, H2 O'
_chemical_formula_sum 'C11 H17 N5 O5'
_chemical_formula_weight 299.30
_space_group_IT_number 5
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall 'C 2y'
_symmetry_space_group_name_H-M 'C 1 2 1'
_cell_angle_alpha 90.00
_cell_angle_beta 93.128(8)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 17.263(2)
_cell_length_b 7.5673(7)
_cell_length_c 10.4757(8)
_cell_measurement_temperature 293(2)
_cell_volume 1366.4(2)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.455
_[local]_cod_cif_authors_sg_H-M 'C 2'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (35
times).
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_database_code 2014416
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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
N1 0.39800(7) 0.6512(2) 0.44054(12) 0.0372(3) Uani d . 1 . . N
C2 0.33762(9) 0.6695(2) 0.35419(13) 0.0375(3) Uani d . 1 . . C
H2 0.3503 0.6630 0.2692 0.045 Uiso calc R 1 . . H
N3 0.26362(8) 0.6953(2) 0.37155(11) 0.0385(3) Uani d . 1 . . N
C4 0.24802(9) 0.6997(2) 0.49826(13) 0.0325(3) Uani d . 1 . . C
C5 0.30550(7) 0.6797(2) 0.59851(12) 0.0310(3) Uani d . 1 . . C
C6 0.38344(8) 0.6554(2) 0.56538(13) 0.0343(3) Uani d . 1 . . C
N6 0.44266(8) 0.6404(3) 0.65129(14) 0.0481(4) Uani d . 1 . . N
H6A 0.4891 0.6283 0.6266 0.058 Uiso calc R 1 . . H
H6B 0.4346 0.6427 0.7315 0.058 Uiso calc R 1 . . H
C7 0.26568(8) 0.6964(2) 0.70996(12) 0.0343(3) Uani d . 1 . . C
H7A 0.2863 0.6906 0.7938 0.041 Uiso calc R 1 . . H
N8 0.19129(6) 0.7226(2) 0.67070(11) 0.0325(2) Uani d . 1 . . N
N9 0.17754(7) 0.7260(2) 0.54209(11) 0.0369(3) Uani d . 1 . . N
C1' 0.12367(8) 0.7428(2) 0.74915(12) 0.0317(3) Uani d . 1 . . C
H1' 0.0893 0.8349 0.7125 0.038 Uiso calc R 1 . . H
C2' 0.07852(8) 0.5693(2) 0.75991(14) 0.0347(3) Uani d . 1 . . C
H2' 0.0842 0.4917 0.6861 0.042 Uiso calc R 1 . . H
O2' 0.00028(6) 0.6043(2) 0.78236(12) 0.0446(3) Uani d . 1 . . O
C2'O -0.04690(10) 0.6348(4) 0.66917(19) 0.0540(5) Uani d . 1 . . C
H2'1 -0.0260 0.7314 0.6226 0.081 Uiso calc R 1 . . H
H2'2 -0.0987 0.6633 0.6914 0.081 Uiso calc R 1 . . H
H2'3 -0.0480 0.5304 0.6171 0.081 Uiso calc R 1 . . H
C3' 0.11598(9) 0.4924(2) 0.88289(15) 0.0370(3) Uani d . 1 . . C
H3'1 0.1663 0.4410 0.8648 0.044 Uiso calc R 1 . . H
O3' 0.07012(10) 0.3626(2) 0.93787(19) 0.0600(4) Uani d D 1 . . O
H3' 0.0978(18) 0.352(7) 1.002(2) 0.090 Uiso d D 1 . . H
C4' 0.12912(8) 0.6576(2) 0.96354(13) 0.0338(3) Uani d . 1 . . C
H4' 0.0804 0.6913 1.0006 0.041 Uiso calc R 1 . . H
O4' 0.15030(7) 0.79132(17) 0.87390(10) 0.0365(2) Uani d . 1 . . O
C5' 0.19197(10) 0.6434(3) 1.06849(16) 0.0455(4) Uani d . 1 . . C
H5'1 0.1810 0.5452 1.1242 0.055 Uiso calc R 1 . . H
H5'2 0.2414 0.6215 1.0318 0.055 Uiso calc R 1 . . H
O5' 0.19587(8) 0.8025(2) 1.14011(12) 0.0493(3) Uani d . 1 . . O
H5' 0.2174 0.7836 1.2105 0.074 Uiso calc R 1 . . H
O10 0.07920(16) 0.0607(3) 1.07967(19) 0.0786(6) Uani d D 1 . . O
H10A 0.068(3) 0.070(9) 0.9897(13) 0.118 Uiso d D 1 . . H
H10B 0.116(2) -0.028(5) 1.110(4) 0.118 Uiso d D 1 . . H
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
N1 0.0281(5) 0.0511(7) 0.0328(5) 0.0004(5) 0.0066(4) 0.0034(5)
C2 0.0355(7) 0.0487(8) 0.0287(5) 0.0006(6) 0.0064(5) 0.0015(6)
N3 0.0322(5) 0.0578(8) 0.0257(5) 0.0021(6) 0.0019(4) 0.0020(5)
C4 0.0270(5) 0.0438(7) 0.0267(5) -0.0005(5) 0.0014(4) 0.0009(5)
C5 0.0225(5) 0.0438(7) 0.0268(5) 0.0000(5) 0.0021(4) 0.0021(5)
C6 0.0251(5) 0.0456(8) 0.0322(6) -0.0007(5) 0.0035(4) 0.0039(6)
N6 0.0249(5) 0.0845(12) 0.0348(6) 0.0026(7) 0.0022(4) 0.0034(7)
C7 0.0247(5) 0.0508(8) 0.0274(5) 0.0007(5) 0.0012(4) 0.0033(6)
N8 0.0232(5) 0.0478(7) 0.0266(5) 0.0014(5) 0.0024(4) 0.0025(5)
N9 0.0258(5) 0.0579(8) 0.0269(5) 0.0028(5) 0.0001(4) 0.0017(5)
C1' 0.0259(5) 0.0419(7) 0.0276(5) 0.0031(5) 0.0041(4) 0.0004(5)
C2' 0.0244(5) 0.0452(8) 0.0348(6) 0.0004(5) 0.0038(4) -0.0037(6)
O2' 0.0221(4) 0.0719(9) 0.0400(5) 0.0015(5) 0.0035(4) 0.0039(6)
C2'O 0.0306(7) 0.0834(15) 0.0472(9) 0.0015(9) -0.0044(6) 0.0038(10)
C3' 0.0306(6) 0.0393(7) 0.0414(7) 0.0022(5) 0.0055(5) 0.0038(6)
O3' 0.0558(8) 0.0524(8) 0.0724(10) -0.0076(7) 0.0096(7) 0.0214(8)
C4' 0.0284(5) 0.0448(7) 0.0285(5) 0.0048(5) 0.0046(4) 0.0021(5)
O4' 0.0402(5) 0.0412(5) 0.0284(4) -0.0040(5) 0.0041(4) -0.0022(4)
C5' 0.0396(7) 0.0615(11) 0.0349(6) 0.0105(8) -0.0032(5) 0.0019(7)
O5' 0.0515(7) 0.0621(8) 0.0332(5) 0.0013(7) -0.0080(4) 0.0023(6)
O10 0.1197(18) 0.0606(10) 0.0554(9) 0.0317(12) 0.0059(10) 0.0026(8)
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
N1 C6 . 1.3455(18) n
N1 C2 . 1.349(2) n
C2 N3 . 1.315(2) n
C2 H2 . 0.9300 n
N3 C4 . 1.3691(18) n
C4 N9 . 1.3386(19) n
C4 C5 . 1.4130(19) n
C5 C7 . 1.3925(17) n
C5 C6 . 1.4196(17) n
C6 N6 . 1.3295(19) n
N6 H6A . 0.8600 n
N6 H6B . 0.8600 n
C7 N8 . 1.3416(17) n
C7 H7A . 0.9300 n
N8 N9 . 1.3555(15) y
N8 C1' . 1.4718(17) y
C1' O4' . 1.4101(17) n
C1' C2' . 1.534(2) n
C1' H1' . 0.9800 n
C2' O2' . 1.4086(17) y
C2' C3' . 1.525(2) n
C2' H2' . 0.9800 n
O2' C2'O . 1.420(2) y
C2'O H2'1 . 0.9600 n
C2'O H2'2 . 0.9600 n
C2'O H2'3 . 0.9600 n
C3' O3' . 1.405(2) n
C3' C4' . 1.519(2) n
C3' H3'1 . 0.9800 n
O3' H3' . 0.806(10) n
C4' O4' . 1.4412(19) n
C4' C5' . 1.506(2) n
C4' H4' . 0.9800 n
C5' O5' . 1.418(3) n
C5' H5'1 . 0.9700 n
C5' H5'2 . 0.9700 n
O5' H5' . 0.8200 n
O10 H10A . 0.954(10) n
O10 H10B . 0.97(4) n