#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014683.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_2014683
loop_
_publ_author_name
'Seela, Frank'
'Zhang, Yun-Long'
'Xu, Kui-Ying'
'Eickmeier, Henning'
_publ_section_title
;
8-Aza-7-deaza-7-vinyl-2'-deoxyadenosine monohydrate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o60
_journal_page_last               o62
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C12 H15 N5 O3, H2 O'
_chemical_formula_sum            'C12 H17 N5 O4'
_chemical_formula_weight         295.31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6513(8)
_cell_length_b                   9.603(5)
_cell_length_c                   21.481(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1372.1(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.430
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2014683
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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 0.7445(6) 0.5975(3) 0.54376(12) 0.0360(7) Uani d . 1 . . N
C2 0.7462(7) 0.5638(4) 0.48368(14) 0.0372(9) Uani d . 1 . . C
H2 0.7467 0.4687 0.4755 0.045 Uiso calc R 1 . . H
N3 0.7474(6) 0.6450(3) 0.43335(11) 0.0329(7) Uani d . 1 . . N
C4 0.7511(7) 0.7810(3) 0.44955(14) 0.0309(8) Uani d . 1 . . C
C5 0.7518(7) 0.8351(3) 0.50977(13) 0.0283(8) Uani d . 1 . . C
N6 0.7363(5) 0.7665(3) 0.61930(10) 0.0383(8) Uani d . 1 . . N
H6A 0.7328 0.7013 0.6467 0.057 Uiso calc R 1 . . H
H6B 0.7352 0.8523 0.6308 0.057 Uiso calc R 1 . . H
C6 0.7433(7) 0.7341(4) 0.55823(14) 0.0309(8) Uani d . 1 . . C
C7 0.7561(7) 0.9829(3) 0.50242(12) 0.0306(8) Uani d . 1 . . C
C71 0.7639(7) 1.0921(4) 0.54974(14) 0.0367(9) Uani d . 1 . . C
H71 0.7004 1.0757 0.5876 0.044 Uiso calc R 1 . . H
C72 0.8549(7) 1.2113(4) 0.54196(19) 0.0523(13) Uani d . 1 . . C
H72A 0.9197 1.2306 0.5046 0.063 Uiso calc R 1 . . H
H72B 0.8549 1.2769 0.5738 0.063 Uiso calc R 1 . . H
N8 0.7576(5) 1.0140(3) 0.44211(10) 0.0321(7) Uani d . 1 . . N
N9 0.7518(6) 0.8909(3) 0.40996(10) 0.0327(7) Uani d . 1 . . N
C1' 0.7540(7) 0.8897(4) 0.34202(13) 0.0343(9) Uani d . 1 . . C
H1' 0.7249 0.7951 0.3274 0.041 Uiso calc R 1 . . H
C2' 0.6036(6) 0.9899(4) 0.31293(16) 0.0415(10) Uani d . 1 . . C
H2'1 0.4883 0.9398 0.2967 0.050 Uiso calc R 1 . . H
H2'2 0.5575 1.0573 0.3434 0.050 Uiso calc R 1 . . H
C3' 0.7170(6) 1.0614(4) 0.26076(13) 0.0341(10) Uani d . 1 . . C
H3'1 0.6723 1.1579 0.2555 0.041 Uiso calc R 1 . . H
O3' 0.7050(5) 0.9861(3) 0.20340(11) 0.0461(8) Uani d D 1 . . O
H3' 0.586(2) 0.977(5) 0.194(2) 0.069 Uiso d D 1 . . H
O4' 0.9466(4) 0.9300(3) 0.32001(11) 0.0378(7) Uani d . 1 . . O
C4' 0.9360(7) 1.0549(4) 0.28232(17) 0.0367(10) Uani d . 1 . . C
H4' 1.0219 1.0421 0.2457 0.044 Uiso calc R 1 . . H
O5' 0.8724(6) 1.2346(3) 0.36217(12) 0.0588(10) Uani d D 1 . . O
H5' 0.844(8) 1.181(4) 0.3912(15) 0.088 Uiso d D 1 . . H
C5' 1.0097(7) 1.1807(4) 0.31795(19) 0.0545(13) Uani d . 1 . . C
H5'1 1.1331 1.1559 0.3393 0.065 Uiso calc R 1 . . H
H5'2 1.0420 1.2537 0.2884 0.065 Uiso calc R 1 . . H
O10 0.3108(5) 0.9789(3) 0.17403(11) 0.0519(9) Uani d D 1 . . O
H10A 0.305(7) 1.040(3) 0.1415(11) 0.078 Uiso d D 1 . . H
H10B 0.262(8) 0.898(2) 0.1583(14) 0.078 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 0.038(2) 0.0340(17) 0.0360(14) -0.002(2) 0.0022(19) 0.0077(13)
C2 0.043(2) 0.0257(17) 0.0423(18) 0.001(3) 0.002(3) -0.0004(16)
N3 0.0355(18) 0.0308(15) 0.0323(13) -0.003(2) 0.0000(19) -0.0002(12)
C4 0.031(2) 0.0325(18) 0.0295(15) -0.003(3) -0.005(2) 0.0037(14)
C5 0.027(2) 0.0308(16) 0.0269(15) 0.001(2) 0.003(2) -0.0004(14)
N6 0.055(2) 0.0372(15) 0.0222(12) -0.001(2) 0.0005(17) 0.0064(12)
C6 0.024(2) 0.0363(19) 0.0323(17) 0.002(2) -0.002(2) 0.0059(15)
C7 0.030(2) 0.0340(18) 0.0280(15) -0.001(3) -0.005(2) 0.0009(14)
C71 0.048(3) 0.035(2) 0.0276(15) -0.001(3) 0.002(2) 0.0009(15)
C72 0.071(4) 0.041(2) 0.045(2) -0.003(3) 0.008(2) -0.008(2)
N8 0.0401(18) 0.0293(15) 0.0268(13) -0.001(2) 0.0001(19) 0.0009(12)
N9 0.048(2) 0.0266(15) 0.0236(12) -0.002(2) -0.0020(19) 0.0032(11)
C1' 0.042(2) 0.0365(18) 0.0245(14) -0.001(3) -0.001(2) -0.0023(14)
C2' 0.037(2) 0.056(2) 0.032(2) 0.004(2) -0.0028(19) 0.006(2)
C3' 0.046(3) 0.0311(18) 0.0253(15) 0.003(2) -0.0019(18) 0.0030(15)
O3' 0.056(2) 0.0555(16) 0.0270(12) 0.002(2) -0.0017(14) -0.0029(12)
O4' 0.0384(17) 0.0426(15) 0.0324(13) 0.0081(14) 0.0032(13) 0.0077(13)
C4' 0.043(3) 0.037(2) 0.0297(18) 0.000(2) 0.0044(19) 0.0057(18)
O5' 0.100(3) 0.0368(16) 0.0397(15) -0.001(2) 0.0022(19) 0.0011(13)
C5' 0.063(3) 0.047(2) 0.053(2) -0.009(3) 0.002(3) -0.001(2)
O10 0.065(2) 0.0538(17) 0.0372(13) -0.0075(18) -0.0046(16) 0.0010(13)
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 C2 . 1.331(4) no
N1 C6 . 1.348(4) no
C2 N3 . 1.333(4) no
C2 H2 . 0.9300 no
N3 C4 . 1.352(4) no
C4 N9 . 1.355(4) no
C4 C5 . 1.394(4) no
C5 C6 . 1.424(4) no
C5 C7 . 1.429(5) no
N6 C6 . 1.349(4) no
N6 H6A . 0.8600 no
N6 H6B . 0.8600 no
C7 N8 . 1.330(3) no
C7 C71 . 1.461(4) yes
C71 C72 . 1.306(5) yes
C71 H71 . 0.9300 no
C72 H72A . 0.9300 no
C72 H72B . 0.9300 no
N8 N9 . 1.370(3) yes
N9 C1' . 1.460(4) yes
C1' O4' . 1.419(5) no
C1' C2' . 1.523(5) no
C1' H1' . 0.9800 no
C2' C3' . 1.515(5) no
C2' H2'1 . 0.9700 no
C2' H2'2 . 0.9700 no
C3' O3' . 1.431(4) no
C3' C4' . 1.530(6) no
C3' H3'1 . 0.9800 no
O3' H3' . 0.823(10) no
O4' C4' . 1.449(4) no
C4' C5' . 1.512(5) no
C4' H4' . 0.9800 no
O5' C5' . 1.416(5) no
O5' H5' . 0.83(4) no
C5' H5'1 . 0.9700 no
C5' H5'2 . 0.9700 no
O10 H10A . 0.910(15) no
O10 H10B . 0.910(15) no