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#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/5/00/01/5000189.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_5000189
loop_
_publ_author_name
'Padmanabhan, Kaillathe'
'Döpp, Dietrich'
'Venkatesan, Kailasam'
'Ramamurthy, Vaidyanathan'
_publ_section_title
;
 Solid-state photochemistry of nitro compounds: structure-reactivity
 correlations
;
_journal_issue                   6
_journal_name_full
;
 Journal of the Chemical Society, Perkin Transactions 2
;
_journal_page_first              897
_journal_page_last               906
_journal_paper_doi               10.1039/P29860000897
_journal_year                    1986
_chemical_formula_sum            'C12 H15 N3 O6'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.79(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.226(1)
_cell_length_b                   11.104(1)
_cell_length_c                   14.622(2)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               5000189
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.8129(3) 0.0425(2) 0.7284(2)
C2 C 0.7893(3) 0.0561(2) 0.8182(2)
C3 C 0.7835(3) 0.1642(2) 0.8659(2)
C4 C 0.8010(3) 0.2672(2) 0.8161(2)
C5 C 0.8265(3) 0.2677(2) 0.7285(2)
C6 C 0.8307(3) 0.1540(2) 0.6877(2)
C7 C 0.8129(3) -0.0808(2) 0.6778(2)
C8 C 0.6502(4) -0.1045(4) 0.6138(3)
C9 C 0.9204(4) -0.0826(3) 0.6151(3)
C10 C 0.8681(6) -0.1860(3) 0.7480(3)
C11 C 0.8471(4) 0.3831(3) 0.6782(3)
C12 C 0.7586(5) 0.1698(3) 0.9626(2)
N13 N 0.8504(3) 0.1613(2) 0.5914(2)
N14 N 0.7586(3) -0.0493(2) 0.8713(2)
N15 N 0.7881(3) 0.3841(2) 0.8604(2)
O131 O 0.7363(3) 0.1495(2) 0.5217(1)
O132 O 0.9770(3) 0.1834(2) 0.5859(2)
O141 O 0.6295(3) -0.0894(2) 0.8459(3)
O142 O 0.8626(3) -0.0861(2) 0.9391(2)
O151 O 0.6661(3) 0.4327(2) 0.8367(2)
O152 O 0.8978(3) 0.4248(2) 0.9198(2)
H81 H 0.649(3) -0.180(3) 0.587(2)
H82 H 0.578(3) -0.115(3) 0.653(2)
H83 H 0.614(3) -0.036(3) 0.574(2)
H91 H 0.933(3) -0.167(3) 0.592(2)
H92 H 1.039(3) -0.061(3) 0.658(2)
H93 H 0.897(3) -0.027(3) 0.550(2)
H101 H 0.874(3) -0.257(3) 0.710(2)
H102 H 0.964(3) -0.168(3) 0.806(2)
H103 H 0.784(3) -0.210(3) 0.774(2)
H111 H 0.820(4) 0.447(3) 0.704(3)
H112 H 0.756(3) 0.394(3) 0.617(3)
H113 H 0.960(4) 0.396(4) 0.672(3)
H121 H 0.703(4) 0.230(3) 0.976(3)
H122 H 0.716(3) 0.105(3) 0.984(3)
H123 H 0.852(4) 0.183(3) 1.016(3)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
