#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/65/2006595.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_2006595
loop_
_publ_author_name
'Bolte, Michael'
'Marx, Raimund'
'Scholtyssik, Maria'
_publ_section_title
;
 2-(3-Nitrophenyl)-1,3-dioxolane at 150 K
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1464
_journal_page_last               1466
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C9 H9 N O4'
_chemical_formula_weight         195.17
_chemical_melting_point          330.5(5)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.8931(2)
_cell_length_b                   11.9354(3)
_cell_length_c                   18.0705(4)
_cell_measurement_temperature    133
_cell_volume                     1702.37(7)
_diffrn_ambient_temperature      133
_exptl_crystal_density_diffrn    1.523
_refine_ls_R_factor_obs          .0286
_refine_ls_wR_factor_obs         .0785
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2006595
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, 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
C1 .0188(5) .0189(5) .0174(5) -.0017(4) .0003(4) -.0009(4)
O2 .0227(4) .0288(4) .0186(4) .0071(3) .0026(3) .0064(3)
C3 .0264(6) .0238(6) .0193(5) .0017(5) .0002(4) .0059(4)
C4 .0278(6) .0278(6) .0188(5) .0020(5) .0033(5) .0073(4)
O5 .0187(4) .0323(5) .0206(4) .0034(3) .0036(3) .0090(3)
C11 .0143(5) .0196(5) .0182(5) -.0026(4) .0004(4) .0015(4)
C12 .0159(5) .0168(5) .0201(5) -.0007(4) .0003(4) .0017(4)
C13 .0149(5) .0195(5) .0181(5) -.0006(4) .0011(4) -.0009(4)
N13 .0170(5) .0237(5) .0184(5) .0014(4) -.0008(3) -.0005(4)
O13A .0321(5) .0202(4) .0252(4) .0029(3) -.0005(3) -.0028(3)
O13B .0333(5) .0336(5) .0146(4) .0042(4) -.0013(3) .0014(3)
C14 .0209(5) .0230(6) .0178(5) .0000(4) .0001(4) .0047(4)
C15 .0268(6) .0168(5) .0255(6) .0023(4) -.0001(5) .0033(4)
C16 .0228(6) .0193(5) .0207(5) -.0001(4) .0012(4) -.0027(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
C1 .16521(14) .46519(9) .36598(6) .0184(2) Uani d . 1 . C
H1 .2173 .5268 .3958 .022 Uiso calc R 1 . H
O2 .26920(10) .36916(7) .36850(4) .0233(2) Uani d . 1 . O
C3 .23165(15) .31609(10) .43777(6) .0231(3) Uani d . 1 . C
H3A .3179 .3355 .4755 .028 Uiso calc R 1 . H
H3B .2280 .2336 .4321 .028 Uiso calc R 1 . H
C4 .05784(15) .36168(10) .45976(6) .0248(3) Uani d . 1 . C
H4A -.0245 .3000 .4667 .030 Uiso calc R 1 . H
H4B .0650 .4057 .5061 .030 Uiso calc R 1 . H
O5 .00973(10) .43177(7) .39840(4) .0239(2) Uani d . 1 . O
C11 .13721(13) .50411(9) .28760(6) .0174(2) Uani d . 1 . C
C12 .15693(13) .43039(9) .22868(6) .0176(2) Uani d . 1 . C
H12 .1894 .3547 .2368 .021 Uiso calc R 1 . H
C13 .12802(13) .47025(9) .15793(6) .0175(2) Uani d . 1 . C
N13 .14532(11) .39243(8) .09512(5) .0197(2) Uani d . 1 . N
O13A .16040(11) .29167(7) .10824(5) .0258(2) Uani d . 1 . O
O13B .14278(11) .43145(7) .03203(4) .0272(2) Uani d . 1 . O
C14 .08056(14) .57985(9) .14330(6) .0206(2) Uani d . 1 . C
H14 .0626 .6047 .0940 .025 Uiso calc R 1 . H
C15 .05998(15) .65235(9) .20265(6) .0230(3) Uani d . 1 . C
H15 .0266 .7277 .1942 .028 Uiso calc R 1 . H
C16 .08817(14) .61486(9) .27449(6) .0210(3) Uani d . 1 . C
H16 .0740 .6649 .3149 .025 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
C1 O2 . 1.4105(13) ?
C1 O5 . 1.4171(13) ?
C1 C11 . 1.5068(14) ?
O2 C3 . 1.4339(13) ?
C3 C4 . 1.5284(16) ?
C4 O5 . 1.4399(13) ?
C11 C12 . 1.3900(15) ?
C11 C16 . 1.3975(15) ?
C12 C13 . 1.3831(15) ?
C13 C14 . 1.3862(15) ?
C13 N13 . 1.4730(13) ?
N13 O13A . 1.2315(12) ?
N13 O13B . 1.2318(12) ?
C14 C15 . 1.3875(16) ?
C15 C16 . 1.3911(16) ?