#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/25/2012531.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_2012531
loop_
_publ_author_name
'Spiniello, Marisa'
'White, Jonathan M.'
_publ_section_title
;
cis- and trans-2-(4-tert-Butylcyclohexyloxy)-1,3,5-trinitrobenzene
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o94
_journal_page_last               o96
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C16 H21 N3 O7'
_chemical_formula_sum            'C16 H21 N3 O7'
_chemical_formula_weight         367.37
_chemical_melting_point          .381E-305
_chemical_name_common            'trans-4-tert-Butylcyclohexyl Picrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.22(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.950(3)
_cell_length_b                   8.3490(10)
_cell_length_c                   14.292(5)
_cell_measurement_temperature    130.0(2)
_cell_volume                     1779.1(7)
_diffrn_ambient_temperature      130.0(2)
_exptl_crystal_density_diffrn    1.375
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2012531
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'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1 .84872(10) .1190(2) .40551(11) .0253(4) Uani d . 1 . . O
O2 .85703(12) .4082(2) .52717(13) .0402(5) Uani d . 1 . . O
O3 .90399(12) .2361(2) .63250(12) .0359(5) Uani d . 1 . . O
O4 1.23900(12) .3059(2) .55036(14) .0438(5) Uani d . 1 . . O
O5 1.26771(13) .2012(3) .41659(16) .0602(7) Uani d . 1 . . O
O6 1.02665(12) -.0020(2) .20675(11) .0369(5) Uani d . 1 . . O
O7 .91774(12) -.1046(2) .27963(12) .0339(5) Uani d . 1 . . O
N1 .90506(13) .2977(2) .55517(14) .0244(5) Uani d . 1 . . N
N2 1.21651(14) .2425(3) .47530(17) .0361(6) Uani d . 1 . . N
N3 .97976(14) -.0092(3) .27382(14) .0282(5) Uani d . 1 . . N
C1 .79426(16) .1531(3) .31599(16) .0257(6) Uani d . 1 . . C
H1 .8338 .1464 .2626 .017(6) Uiso calc R 1 . . H
C2 .75570(16) .3191(3) .31971(17) .0280(6) Uani d . 1 . . C
H2A .8048 .3987 .3264 .035(7) Uiso calc R 1 . . H
H2B .7194 .3290 .3746 .034(7) Uiso calc R 1 . . H
C3 .69676(16) .3517(3) .22938(18) .0316(6) Uani d . 1 . . C
H3A .7350 .3539 .1757 .034(7) Uiso calc R 1 . . H
H3B .6684 .4583 .2338 .035(7) Uiso calc R 1 . . H
C4 .62307(16) .2244(3) .21108(17) .0289(6) Uani d . 1 . . C
H4 .5851 .2287 .2658 .033(7) Uiso calc R 1 . . H
C5 .66574(16) .0585(3) .21249(17) .0305(6) Uani d . 1 . . C
H5A .7038 .0488 .1590 .043(8) Uiso calc R 1 . . H
H5B .6179 -.0234 .2047 .037(7) Uiso calc R 1 . . H
C6 .72289(16) .0265(3) .30392(17) .0293(6) Uani d . 1 . . C
H6A .6847 .0290 .3576 .033(7) Uiso calc R 1 . . H
H6B .7509 -.0807 .3016 .037(7) Uiso calc R 1 . . H
C7 .55888(17) .2578(4) .12176(17) .0345(7) Uani d . 1 . . C
C8 .6077(2) .2401(4) .03194(18) .0443(8) Uani d . 1 . . C
H8A .6301 .1303 .0273 .055(9) Uiso calc R 1 . . H
H8B .6582 .3152 .0335 .049(9) Uiso calc R 1 . . H
H8C .5661 .2635 -.0226 .051(9) Uiso calc R 1 . . H
C9 .4801(2) .1405(5) .1184(2) .0572(10) Uani d . 1 . . C
H9A .5020 .0317 .1084 .065(11) Uiso calc R 1 . . H
H9B .4363 .1698 .0669 .055(9) Uiso calc R 1 . . H
H9C .4515 .1449 .1779 .050(9) Uiso calc R 1 . . H
C10 .5215(2) .4271(4) .12585(19) .0485(9) Uani d . 1 . . C
H10A .4964 .4441 .1865 .054(9) Uiso calc R 1 . . H
H10B .4743 .4417 .0753 .045(8) Uiso calc R 1 . . H
H10C .5697 .5046 .1184 .065(11) Uiso calc R 1 . . H
C11 .93706(16) .1490(3) .41285(16) .0228(5) Uani d . 1 . . C
C12 .97072(15) .2353(3) .49202(15) .0221(5) Uani d . 1 . . C
C13 1.05979(16) .2654(3) .51559(16) .0251(6) Uani d . 1 . . C
H13 1.0791 .3195 .5719 .025(6) Uiso calc R 1 . . H
C14 1.12021(16) .2127(3) .45307(17) .0258(6) Uani d . 1 . . C
C15 1.09264(16) .1314(3) .37222(17) .0265(6) Uani d . 1 . . C
H15 1.1349 .0993 .3295 .027(7) Uiso calc R 1 . . H
C16 1.00252(15) .0973(3) .35411(16) .0231(5) Uani d . 1 . . C
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
O1 .0223(9) .0320(10) .0219(9) -.0007(7) .0036(7) .0037(7)
O2 .0448(12) .0381(11) .0387(11) .0200(10) .0082(9) .0031(9)
O3 .0447(11) .0382(11) .0264(10) .0069(9) .0141(8) .0058(9)
O4 .0310(11) .0466(13) .0521(13) -.0016(9) -.0083(9) -.0001(10)
O5 .0288(11) .0772(17) .0767(16) .0004(11) .0184(11) -.0211(13)
O6 .0464(12) .0420(12) .0239(10) .0104(9) .0132(8) .0007(8)
O7 .0341(10) .0330(11) .0348(11) -.0008(9) .0027(8) -.0064(8)
N1 .0251(11) .0231(11) .0252(12) -.0005(9) .0035(9) -.0019(9)
N2 .0284(12) .0324(13) .0473(15) .0024(11) .0017(11) .0038(12)
N3 .0304(12) .0296(13) .0248(12) .0080(10) .0028(9) .0008(9)
C1 .0258(13) .0323(15) .0188(13) .0007(11) .0012(10) .0044(11)
C2 .0279(14) .0288(14) .0279(14) -.0001(12) .0059(11) .0028(11)
C3 .0278(14) .0357(16) .0320(15) .0063(12) .0056(11) .0069(12)
C4 .0224(12) .0431(16) .0222(13) .0043(12) .0072(10) .0060(12)
C5 .0261(14) .0366(16) .0285(14) -.0015(12) -.0001(11) .0017(12)
C6 .0293(14) .0295(15) .0285(14) -.0025(12) -.0012(11) .0028(12)
C7 .0301(14) .0503(18) .0235(13) .0086(13) .0042(11) .0067(13)
C8 .0487(18) .060(2) .0245(14) .0151(17) .0027(13) .0029(14)
C9 .0393(18) .088(3) .0419(19) -.0043(19) -.0125(15) .0149(18)
C10 .0417(18) .075(2) .0289(16) .0276(18) .0029(13) .0072(16)
C11 .0275(13) .0182(13) .0229(13) .0003(10) .0026(10) .0057(10)
C12 .0276(13) .0193(13) .0199(12) .0020(11) .0060(10) .0045(10)
C13 .0310(14) .0218(13) .0224(13) .0014(11) .0007(11) .0030(11)
C14 .0224(13) .0224(13) .0329(14) .0016(11) .0033(11) .0082(12)
C15 .0293(14) .0237(14) .0274(14) .0063(11) .0094(11) .0059(11)
C16 .0295(13) .0201(13) .0196(12) .0030(11) .0014(10) .0027(10)
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
O1 C11 . 1.341(3) ?
O1 C1 . 1.492(3) y
O2 N1 . 1.218(3) y
O3 N1 . 1.220(2) y
O4 N2 . 1.221(3) y
O5 N2 . 1.226(3) y
O6 N3 . 1.230(2) y
O7 N3 . 1.230(3) y
N1 C12 . 1.476(3) y
N2 C14 . 1.472(3) y
N3 C16 . 1.472(3) y
C1 C6 . 1.503(3) y
C1 C2 . 1.504(3) y
C1 H1 . 1.0000 ?
C2 C3 . 1.533(3) y
C2 H2A . .9900 ?
C2 H2B . .9900 ?
C3 C4 . 1.539(4) y
C3 H3A . .9900 ?
C3 H3B . .9900 ?
C4 C5 . 1.525(4) y
C4 C7 . 1.565(3) y
C4 H4 . 1.0000 ?
C5 C6 . 1.531(3) y
C5 H5A . .9900 ?
C5 H5B . .9900 ?
C6 H6A . .9900 ?
C6 H6B . .9900 ?
C7 C10 . 1.523(4) y
C7 C9 . 1.530(4) y
C7 C8 . 1.530(3) y
C8 H8A . .9800 ?
C8 H8B . .9800 ?
C8 H8C . .9800 ?
C9 H9A . .9800 ?
C9 H9B . .9800 ?
C9 H9C . .9800 ?
C10 H10A . .9800 ?
C10 H10B . .9800 ?
C10 H10C . .9800 ?
C11 C12 . 1.403(3) y
C11 C16 . 1.403(3) y
C12 C13 . 1.372(3) y
C13 C14 . 1.388(3) y
C13 H13 . .9500 ?
C14 C15 . 1.377(3) y
C15 C16 . 1.383(3) y
C15 H15 . .9500 ?