#------------------------------------------------------------------------------
#$Date: 2016-03-02 09:51:31 +0200 (Wed, 02 Mar 2016) $
#$Revision: 177123 $
#$URL: svn://www.crystallography.net/cod/cif/5/91/00/5910043.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_5910043
loop_
_publ_author_name
'M. Eisenstein'
_publ_section_title
;
Static deformation densities for cytosine and adenine
;
_journal_coeditor_code           AN0103
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              412
_journal_page_last               426
_journal_paper_doi               10.1107/S0108768188002356
_journal_volume                  44
_journal_year                    1988
_chemical_formula_moiety         'C4 H5 N3 O1,H2 O1'
_chemical_formula_sum            'C4 H7 N3 O2'
_chemical_name_systematic        'Cytosine monohydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             1989-05-23
_audit_creation_method           CSD-ConQuest-V1
_audit_update_record
'   downloaded from reciprocal.net on 07-21-05 by Girish Upreti,Portland State University'
_cell_angle_alpha                90
_cell_angle_beta                 100.5
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.728(1)
_cell_length_b                   9.817(3)
_cell_length_c                   7.520(1)
_cell_volume                     561.0(2)
_diffrn_ambient_temperature      97
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_gt          0.0341
_cod_original_cell_volume        560.957
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C4 H7 N3 O2'
_cod_database_code               5910043
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.08513(7) 0.00434(5) 0.21867(4)
C1 C 0.00196(5) 0.12503(5) 0.23997(4)
O1 O -0.14822(8) 0.12087(7) 0.28284(9)
N2 N 0.07914(4) 0.24442(4) 0.21093(4)
C2 C 0.23587(4) 0.24326(4) 0.15680(4)
N3 N 0.31104(4) 0.36214(5) 0.13104(4)
C3 C 0.32211(5) 0.11868(3) 0.12615(4)
C4 C 0.24192(6) 0.00154(5) 0.16055(4)
O2 O -0.35391(9) 0.29108(7) 0.02535(9)
H1 H 0.02148 -0.08391 0.24642
H2 H 0.42814 0.36153 0.08829
H3 H 0.25175 0.44995 0.15996
H4 H 0.44591 0.12172 0.07887
H5 H 0.29667 -0.09845 0.14260
H6 H -0.27083 0.32496 -0.04592
H7 H -0.28199 0.23729 0.11838
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
