#------------------------------------------------------------------------------
#$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/13/2101398.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101398
loop_
_publ_author_name
'Chen, L.'
'Craven, B. M.'
_publ_section_title
;
 Electrostatic properties of \b-cytidine and cytosine monohydrate from
 Bragg diffraction
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1081
_journal_page_last               1097
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C9 H13 N3 O5'
_chemical_formula_weight         243.23
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.9250(10)
_cell_length_b                   14.7150(10)
_cell_length_c                   5.0760(10)
_cell_volume                     1040.1(2)
_diffrn_radiation_type           Ag
_diffrn_radiation_wavelength     0.5608
_exptl_absorpt_coefficient_mu    0.0728
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_F_000             512
_[local]_cod_data_source_file    bk0024.cif
_[local]_cod_data_source_block   bk0024a
_cod_original_cell_volume        1040
_cod_database_code               2101398
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 .53590(10) .17690(10) .3810(2)
C2 .52670(10) .24880(10) .2053(2)
N3 .60000(10) .26900(10) .0399(2)
C4 .67780(10) .21510(10) .0337(2)
C5 .68920(10) .14010(10) .2093(2)
C6 .61660(10) .12410(10) .3811(2)
N4 .74500(10) .23460(10) -.1449(2)
O2 .45070(10) .29410(10) .2081(2)
C1' .45450(10) .15920(10) .5637(2)
C2' .37240(10) .10770(10) .4254(2)
C3' .40190(10) .00960(10) .4791(2)
C4' .44070(10) .01520(10) .7607(2)
O4' .48620(10) .10360(10) .7729(2)
O2' .28370(10) .13120(10) .5446(2)
O3' .32510(10) -.05190(10) .4480(2)
C5' .51200(10) -.05850(10) .8356(2)
O5' .58460(10) -.07200(10) .6438(2)
H5 .747(2) .104(2) .199(5)
H6 .6190(10) .0750(10) .501(4)
H41 .7350(10) .2770(10) -.264(4)
H42 .799(2) .210(2) -.136(5)
HO2' .263(2) .086(2) .611(6)
HO3' .349(2) -.107(2) .459(6)
HO5' .5680(10) -.113(2) .544(4)
H5'1 .473(2) -.117(2) .863(6)
H5'2 .547(2) -.043(2) 1.015(6)
H1' .4330(10) .2190(10) .627(4)
H2' .3740(10) .123(14) .243(5)
H3' .4560(10) -.0070(10) .353(4)
H4' .3890(10) .0190(10) .881(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C2 1.3900(10)
N1 C1' 1.4870(10)
N1 C6 1.3670(10)
N3 C2 1.3550(10)
N3 C4 1.3430(10)
N4 C4 1.3340(10)
O2 C2 1.2500(10)
O4' C1' 1.4110(10)
O4' C4' 1.4480(10)
O2' C2' 1.4190(10)
O3' C3' 1.4100(10)
O5' C5' 1.4170(10)
C4 C5 1.4280(10)
C5 C6 1.3560(10)
C1' C2' 1.5410(10)
C2' C3' 1.5250(10)
C3' C4' 1.5310(10)
C4' C5' 1.5190(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1' O4' C4' 110.60(10)
C1' N1 C2 117.60(10)
C1' N1 C6 121.90(10)
C2 N1 C6 120.60(10)
C2 N3 C4 119.60(10)
O2 C2 N1 118.50(10)
O2 C2 N3 121.90(10)
N1 C2 N3 119.70(10)
N3 C4 N4 117.10(10)
N3 C4 C5 122.10(10)
N4 C4 C5 120.90(10)
C4 C5 C6 117.90(10)
N1 C6 C5 121.00(10)
O4' C1' C2' 106.80(10)
O4' C1' N1 109.40(10)
N1 C1' C2' 111.50(10)
O2' C2' C1' 109.40(10)
O2' C2' C3' 112.90(10)
C1' C2' C3' 100.70(10)
O3' C3' C2' 112.50(10)
O3' C3' C4' 114.00(10)
C2' C3' C4' 102.20(10)
O4' C4' C3' 104.10(10)
O4' C4' C5' 110.20(10)
C3' C4' C5' 115.20(10)
O5' C5' C4' 113.20(10)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C6 N1 C2 N3 -2.60(10)
C6 N1 C2 O2 178.50(10)
C1' N1 C2 N3 178.20(10)
C1' N1 C2 O2 -0.70(10)
C2 N1 C6 C5 -0.50(10)
C1' N1 C6 C5 178.60(10)
C2 N1 C1' C2' 79.20(10)
C2 N1 C1' O4' -162.90(10)
C6 N1 C1' C2' -100.00(10)
C6 N1 C1' O4' 17.90(10)
N1 C2 N3 C4 5.00(10)
O2 C2 N3 C4 -176.10(10)
C2 N3 C4 C5 -4.40(10)
C2 N3 C4 N4 175.60(10)
N3 C4 C5 C6 1.30(10)
N4 C4 C5 C6 -178.40(10)
C4 C5 C6 N1 1.20(10)
N1 C1' C2' C3' 90.20(10)
N1 C1' C2' O2' -150.70(10)
O4' C1' C2' C3' -29.20(10)
O4' C1' C2' O2' 89.80(10)
C2' C1' O4' C4' 7.80(10)
C1' C2' C3' C4' 38.40(10)
C1' C2' C3' O3' 161.10(10)
O2' C2' C3' C4' -78.10(10)
O2' C2' C3' O3' 44.60(10)
C2' C3' C4' O4' -35.10(10)
C2' C3' C4' C5' -155.80(10)
O3' C3' C4' O4' -156.70(10)
O3' C3' C4' C5' 82.50(10)
C3' C4' O4' C1' 17.20(10)
C5' C4' O4' C1' 141.30(10)
C3' C4' C5' O5' 47.10(10)
O4' C4' C5' O5' -70.20(10)
N1 C1' O4' C4' -113.10(10)
_journal_paper_doi 10.1107/S0108768195005672