#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006094.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_2006094
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  608
_journal_page_last  610
_publ_section_title
;
2,6-Diazido-9-(carboxymethyl)purine Methyl Ester
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
 'Sood, Geeta'
 'Schwalbe, Carl H.'
 'Fraser, William'
_chemical_formula_sum  'C8 H6 N10 O2'
_chemical_formula_weight  274.23
_chemical_melting_point  '399-401 K'
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
_cell_length_a  12.761(2)
_cell_length_b  12.1276(13)
_cell_length_c  7.9969(9)
_cell_angle_alpha  90
_cell_angle_beta  102.907(10)
_cell_angle_gamma  90
_cell_volume  1206.3(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.510
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs   .0629
_refine_ls_wR_factor_obs   .1646
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  .2173(2)  .4368(2)  .0400(3)  .0773(7) Uani d . 1 . N
 C2  .2953(3)  .4986(2)  .1369(3)  .0716(8) Uani d . 1 . C
 N3  .3854(2)  .4657(2)  .2385(3)  .0711(7) Uani d . 1 . N
 C4  .3934(3)  .3562(2)  .2419(3)  .0684(8) Uani d . 1 . C
 C5  .3212(3)  .2814(2)  .1512(4)  .0750(8) Uani d . 1 . C
 C6  .2297(3)  .3284(3)  .0457(4)  .0785(9) Uani d . 1 . C
 N7  .3556(3)  .1746(2)  .1886(4)  .0856(8) Uani d . 1 . N
 C8  .4468(4)  .1869(2)  .2993(5)  .0815(10) Uani d . 1 . C
 H81  .489(3) .136(3) .344(4) .084(10) Uiso d . 1 . H
 N9  .4750(2)  .2946(2)  .3370(3)  .0692(7) Uani d . 1 . N
 C10  .5693(3)  .3367(2)  .4522(3)  .0723(8) Uani d . 1 . C
 H101  .608(3) .276(3) .530(4) .095(10) Uiso d . 1 . H
 H102  .551(2) .396(2) .515(4) .066(7) Uiso d . 1 . H
 C11  .6500(3)  .3806(2)  .3602(3)  .0690(8) Uani d . 1 . C
 O12  .6391(2)  .3854(2)  .2071(2)  .0896(7) Uani d . 1 . O
 O13  .7366(2)  .4130(2)  .4727(3)  .0901(7) Uani d . 1 . O
 C14  .8224(4)  .4658(4)  .4117(6)  .1060(13) Uani d . 1 . C
 H141  .864(3) .416(4) .368(5) .109(14) Uiso d . 1 . H
 H142  .879(4) .506(4) .546(7) .147(15) Uiso d . 1 . H
 H143  .803(4) .530(4) .321(7) .153(17) Uiso d . 1 . H
 N21  .2811(3)  .6133(2)  .1319(3)  .0834(8) Uani d . 1 . N
 N22  .1975(3)  .6439(3)  .0376(5)  .1023(10) Uani d . 1 . N
 N23  .1247(4)  .6822(4)  -.0488(8)  .158(2) Uani d . 1 . N
 N61  .1538(3)  .2599(3)  -.0553(5)  .1024(10) Uani d . 1 . N
 N62  .0804(4)  .3138(3)  -.1502(6)  .1197(12) Uani d . 1 . N
 N63  .0109(4)  .3546(5)  -.2393(8)  .171(2) Uani d . 1 . N
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  .095(2)  .0731(15)  .0659(14)  -.0039(13)  .0219(14)  .0007(11)
 C2  .100(2)  .0631(15)  .0549(15)  -.0020(15)  .025(2)  .0011(11)
 N3  .105(2)  .0550(11)  .0539(12)  -.0005(12)  .0191(13)  -.0007(9)
 C4  .095(2)  .0615(14)  .0533(14)  -.0028(14)  .027(2)  -.0020(11)
 C5  .099(2)  .0611(15)  .072(2)  -.0053(15)  .035(2)  -.0019(13)
 C6  .094(2)  .077(2)  .069(2)  -.016(2)  .027(2)  -.0064(14)
 N7  .111(2)  .0610(14)  .089(2)  -.0083(14)  .033(2)  -.0061(12)
 C8  .114(3)  .055(2)  .083(2)  .006(2)  .037(2)  .0015(14)
 N9  .096(2)  .0564(11)  .0581(12)  .0017(12)  .0241(13)  .0004(9)
 C10  .104(2)  .0629(15)  .0500(13)  .006(2)  .0178(15)  .0008(11)
 C11  .103(2)  .0521(13)  .0518(15)  .0043(14)  .0166(15)  .0012(10)
 O12  .127(2)  .0912(14)  .0529(11)  -.0210(13)  .0261(12)  -.0093(9)
 O13  .107(2)  .0982(15)  .0619(12)  -.0047(13)  .0107(13)  .0081(10)
 C14  .107(3)  .104(3)  .106(3)  -.009(2)  .021(3)  .011(2)
 N21  .112(2)  .0704(14)  .0652(15)  .0126(15)  .015(2)  .0072(11)
 N22  .127(3)  .075(2)  .101(2)  .014(2)  .019(2)  .006(2)
 N23  .160(4)  .111(3)  .184(5)  .040(3)  .000(4)  .009(3)
 N61  .097(2)  .095(2)  .109(2)  -.015(2)  .010(2)  -.001(2)
 N62  .113(3)  .125(3)  .111(3)  -.031(3)  .004(2)  -.011(2)
 N63  .145(4)  .186(5)  .152(4)  -.025(4)  -.027(4)  .006(3)
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 . 1.324(4) yes
 N1 C2 . 1.345(4) yes
 C2 N3 . 1.313(4) yes
 C2 N21 . 1.402(4) yes
 N3 C4 . 1.331(3) yes
 C4 N9 . 1.367(4) yes
 C4 C5 . 1.379(4) yes
 C5 N7 . 1.379(4) yes
 C5 C6 . 1.400(5) yes
 C6 N61 . 1.389(4) yes
 N7 C8 . 1.304(5) yes
 C8 N9 . 1.371(4) yes
 N9 C10 . 1.436(4) yes
 C10 C11 . 1.490(4) yes
 C11 O12 . 1.203(3) yes
 C11 O13 . 1.319(4) yes
 O13 C14 . 1.444(5) yes
 N21 N22 . 1.219(5) yes
 N22 N23 . 1.127(5) yes
 N61 N62 . 1.250(5) yes
 N62 N63 . 1.121(6) yes
_cod_database_code 2006094