#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008436.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_2008436
loop_
_publ_author_name
'D. Prahadeeswaran'
'T. P. Seshadri'
_publ_section_title
;
2'-O-Tosyladenosine
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              606
_journal_page_last               608
_journal_volume                  55
_journal_year                    1999
_chemical_formula_structural     'C17 H19 N5 O6 S'
_chemical_formula_sum            'C17 H19 N5 O6 S'
_chemical_formula_weight         421.43
_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'
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 96.00(2)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            2
_cell_length_a                   7.359(3)
_cell_length_b                   7.873(3)
_cell_length_c                   16.098(4)
_cell_measurement_temperature    293(2)
_cell_volume                     927.6(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.509
_refine_ls_R_factor_obs          0.0565
_refine_ls_wR_factor_obs         0.1356
_[local]_cod_cif_authors_sg_H-M  'P 21'
_[local]_cod_cif_authors_sg_Hall 'P 2y1'
_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 'No' changed to 'no' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (32 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2008436
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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 0.057(2) 0.0254(14) 0.0309(13) -0.0011(14) -0.0053(11) 0.0003(13)
C2 0.056(2) 0.022(2) 0.034(2) 0.0006(14) -0.0057(14) -0.0005(13)
N3 0.0448(15) 0.0256(14) 0.0313(14) 0.0023(11) -0.0048(11) 0.0057(11)
C4 0.0325(14) 0.026(2) 0.0286(15) -0.0013(12) -0.0043(11) 0.0005(14)
C5 0.0408(15) 0.023(2) 0.0267(15) -0.0012(13) -0.0019(11) 0.0015(13)
C6 0.046(2) 0.026(2) 0.030(2) -0.0034(14) -0.0022(12) -0.0016(14)
N6 0.083(2) 0.027(2) 0.0295(14) 0.003(2) -0.0112(13) -0.0014(13)
N7 0.0475(15) 0.0254(14) 0.0311(13) 0.0017(12) -0.0041(11) 0.0034(12)
C8 0.041(2) 0.0238(15) 0.0315(14) 0.0008(13) -0.0013(11) 0.0026(14)
N9 0.0384(13) 0.0242(13) 0.0262(12) -0.0016(11) -0.0039(10) 0.0000(11)
C1' 0.0376(15) 0.027(2) 0.0244(14) 0.0015(13) -0.0024(11) -0.0007(12)
C2' 0.0341(15) 0.026(2) 0.0290(14) -0.0052(13) -0.0013(11) -0.0004(13)
O2' 0.0413(12) 0.0343(13) 0.0334(11) -0.0119(11) 0.0005(9) -0.0066(11)
C3' 0.0389(15) 0.028(2) 0.0274(15) 0.0004(13) -0.0063(11) 0.0005(13)
O3' 0.0540(14) 0.0357(15) 0.0338(12) -0.0046(12) -0.0033(10) -0.0063(11)
C4' 0.0347(14) 0.034(2) 0.0267(14) -0.0018(14) -0.0002(11) 0.0023(13)
O4' 0.0343(11) 0.0430(14) 0.0307(11) -0.0010(10) -0.0016(8) 0.0099(11)
C5' 0.048(2) 0.032(2) 0.039(2) -0.009(2) -0.0070(13) 0.011(2)
O5' 0.062(2) 0.0322(13) 0.0373(14) 0.0070(12) -0.0091(12) 0.0056(12)
S 0.0408(4) 0.0296(4) 0.0363(4) -0.0072(3) 0.0030(3) -0.0004(3)
OS1 0.049(2) 0.044(2) 0.0498(14) -0.0154(13) 0.0063(11) -0.0088(14)
OS2 0.0548(15) 0.041(2) 0.056(2) 0.0011(13) 0.0006(12) 0.0112(15)
C10 0.037(2) 0.038(2) 0.042(2) -0.0077(14) 0.0022(13) -0.004(2)
C11 0.035(2) 0.047(2) 0.043(2) -0.002(2) -0.0016(14) -0.007(2)
C12 0.045(2) 0.043(3) 0.066(3) 0.003(2) 0.005(2) -0.008(2)
C13 0.055(2) 0.047(2) 0.065(2) -0.011(2) 0.017(2) -0.021(2)
C14 0.081(3) 0.064(3) 0.033(2) -0.019(3) 0.007(2) -0.012(2)
C15 0.059(2) 0.047(2) 0.037(2) -0.011(2) -0.001(2) -0.001(2)
C13' 0.109(5) 0.068(4) 0.088(4) -0.025(4) 0.039(4) -0.043(4)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
N1 0.8916(4) 0.9533(4) 0.4012(2) 0.0384(6) Uani d . 1 . N
C2 0.8288(5) 0.9853(4) 0.3212(2) 0.0381(8) Uani d . 1 . C
H2 0.7850(5) 1.0948(4) 0.3106(2) 0.067(16) Uiso calc R 1 . H
N3 0.8203(4) 0.8837(4) 0.2557(2) 0.0345(6) Uani d . 1 . N
C4 0.8790(4) 0.7256(4) 0.2775(2) 0.0295(7) Uani d . 1 . C
C5 0.9463(5) 0.6744(4) 0.3569(2) 0.0304(7) Uani d . 1 . C
C6 0.9539(5) 0.7952(5) 0.4211(2) 0.0344(7) Uani d . 1 . C
N6 1.0182(6) 0.7632(5) 0.4997(2) 0.0475(8) Uani d . 1 . N
H61 1.0197(6) 0.8422(5) 0.5367(2) 0.10(3) Uiso calc R 1 . H
H62 1.0585(6) 0.6636(5) 0.5137(2) 0.052(14) Uiso calc R 1 . H
N7 0.9922(4) 0.5031(4) 0.3569(2) 0.0353(6) Uani d . 1 . N
C8 0.9532(4) 0.4572(5) 0.2795(2) 0.0325(7) Uani d . 1 . C
H8 0.9703(4) 0.3471(5) 0.2610(2) 0.023(9) Uiso calc R 1 . H
N9 0.8850(4) 0.5845(4) 0.2280(2) 0.0301(6) Uani d . 1 . N
C1' 0.8297(4) 0.5698(5) 0.1391(2) 0.0299(7) Uani d . 1 . C
H1' 0.8449(4) 0.4523(5) 0.1210(2) 0.052(13) Uiso calc R 1 . H
C2' 0.6348(4) 0.6307(4) 0.1109(2) 0.0300(7) Uani d . 1 . C
H2' 0.6067(4) 0.7306(4) 0.1436(2) 0.028(9) Uiso calc R 1 . H
O2' 0.4923(3) 0.5061(3) 0.11357(14) 0.0365(6) Uani d . 1 . O
C3' 0.6480(4) 0.6828(5) 0.0204(2) 0.0321(7) Uani d . 1 . C
H3' 0.5523(4) 0.7644(5) 0.0009(2) 0.031(10) Uiso calc R 1 . H
O3' 0.6449(4) 0.5394(4) -0.0323(2) 0.0417(6) Uani d . 1 . O
HO3' 0.528(7) 0.520(4) -0.056(3) 0.062(15) Uiso calc R 1 . H
C4' 0.8357(4) 0.7641(5) 0.0275(2) 0.0321(7) Uani d . 1 . C
H4' 0.8922(4) 0.7399(5) -0.0237(2) 0.033(10) Uiso calc R 1 . H
O4' 0.9415(3) 0.6777(4) 0.09741(14) 0.0363(6) Uani d . 1 . O
C5' 0.8423(5) 0.9544(5) 0.0426(2) 0.0407(8) Uani d . 1 . C
H5'1 0.9652(5) 0.9850(5) 0.0653(2) 0.052(13) Uiso calc R 1 . H
H5'2 0.8170(5) 1.0118(5) -0.0107(2) 0.056(14) Uiso calc R 1 . H
O5' 0.7191(4) 1.0140(4) 0.0971(2) 0.0448(7) Uani d . 1 . O
HO5' 0.740(6) 0.979(8) 0.136(4) 0.07(2) Uiso calc R 1 . H
S 0.42556(10) 0.44258(11) 0.19784(5) 0.0357(3) Uani d . 1 . S
OS1 0.2545(4) 0.3663(4) 0.1713(2) 0.0474(7) Uani d . 1 . O
OS2 0.5634(4) 0.3433(4) 0.2426(2) 0.0508(7) Uani d . 1 . O
C10 0.3988(5) 0.6301(5) 0.2539(2) 0.0388(8) Uani d . 1 . C
C11 0.3128(5) 0.7698(6) 0.2153(2) 0.0420(8) Uani d . 1 . C
H11 0.2637(5) 0.7637(6) 0.1597(2) 0.061(15) Uiso calc R 1 . H
C12 0.3004(5) 0.9186(6) 0.2600(3) 0.0515(10) Uani d . 1 . C
H12 0.2452(5) 1.0134(6) 0.2338(3) 0.061(15) Uiso calc R 1 . H
C13 0.3701(6) 0.9283(7) 0.3443(3) 0.0547(11) Uani d . 1 . C
C14 0.4492(7) 0.7858(8) 0.3813(3) 0.0591(13) Uani d . 1 . C
H14 0.4922(7) 0.7902(8) 0.4376(3) 0.073(17) Uiso calc R 1 . H
C15 0.4678(6) 0.6350(6) 0.3379(2) 0.0481(9) Uani d . 1 . C
H15 0.5244(6) 0.5407(6) 0.3640(2) 0.09(2) Uiso calc R 1 . H
C13' 0.3580(10) 1.0924(10) 0.3910(5) 0.086(2) Uani d . 1 . C
H1M 0.2981(10) 1.1763(10) 0.3545(5) 0.104 Uiso calc R 1 . H
H2M 0.4787(10) 1.1308(10) 0.4105(5) 0.104 Uiso calc R 1 . H
H3M 0.2893(10) 1.0749(10) 0.4378(5) 0.104 Uiso calc R 1 . H
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 . 1.345(5) no
N1 C6 . 1.354(5) no
C2 N3 . 1.320(5) no
N3 C4 . 1.351(5) no
C4 N9 . 1.370(4) no
C4 C5 . 1.383(4) no
C5 N7 . 1.390(5) no
C5 C6 . 1.402(5) no
C6 N6 . 1.328(5) no
N7 C8 . 1.299(4) no
C8 N9 . 1.363(4) no
N9 C1' . 1.451(4) no
C1' O4' . 1.402(4) no
C1' C2' . 1.535(4) no
C2' O2' . 1.440(4) no
C2' C3' . 1.527(4) no
O2' S . 1.572(2) no
C3' O3' . 1.411(4) no
C3' C4' . 1.516(4) no
C4' O4' . 1.466(4) no
C4' C5' . 1.517(6) no
C5' O5' . 1.406(5) no
S OS2 . 1.417(3) no
S OS1 . 1.420(3) no
S C10 . 1.752(4) no
C10 C11 . 1.384(6) no
C10 C15 . 1.394(5) no
C11 C12 . 1.382(6) no
C12 C13 . 1.402(7) no
C13 C14 . 1.371(8) no
C13 C13' . 1.502(7) no
C14 C15 . 1.391(7) no