#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202224.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_2202224
loop_
_publ_author_name
'Mei-su Zhou'
'Dian-sheng Liu'
'Shu-ping Huang'
'Hong-bo Tong'
_publ_section_title
;
2-tert-Butyl-4-piperidino-\b-diketimine
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o310
_journal_page_last               o311
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C12 H23 N3'
_chemical_formula_moiety         'C12 H23 N3'
_chemical_formula_sum            'C12 H23 N3'
_chemical_formula_weight         209.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.386(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.409(2)
_cell_length_b                   6.133(2)
_cell_length_c                   19.665(4)
_cell_measurement_temperature    153(2)
_cell_volume                     1249.7(4)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.113
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_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               2202224
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
N1 -0.07866(16) 0.7472(3) 0.14258(9) 0.0263(5) Uani d . 1 . . N
N2 0.2245(2) 0.3046(4) 0.21482(10) 0.0311(5) Uani d . 1 . . N
N3 -0.0106(2) 0.4759(4) 0.22529(10) 0.0357(5) Uani d . 1 . . N
C2 0.1179(2) 0.5456(4) 0.13388(11) 0.0254(5) Uani d . 1 . . C
H2 0.1206 0.6155 0.0921 0.030 Uiso calc R 1 . . H
C3 0.0072(2) 0.5878(4) 0.17113(11) 0.0261(5) Uani d . 1 . . C
C4 -0.2012(2) 0.7748(4) 0.17193(11) 0.0310(6) Uani d . 1 . . C
H4A -0.1872 0.8555 0.2144 0.037 Uiso calc R 1 . . H
H4B -0.2361 0.6330 0.1820 0.037 Uiso calc R 1 . . H
C5 -0.2969(2) 0.8965(4) 0.12273(12) 0.0325(6) Uani d . 1 . . C
H5A -0.3179 0.8077 0.0824 0.039 Uiso calc R 1 . . H
H5B -0.3759 0.9206 0.1442 0.039 Uiso calc R 1 . . H
C1 0.2188(2) 0.4120(4) 0.15476(11) 0.0235(5) Uani d . 1 . . C
C9 0.3336(2) 0.3795(4) 0.11313(11) 0.0260(5) Uani d . 1 . . C
C8 -0.0237(2) 0.9584(4) 0.12413(12) 0.0301(6) Uani d . 1 . . C
H8A 0.0572 0.9336 0.1046 0.036 Uiso calc R 1 . . H
H8B -0.0058 1.0460 0.1650 0.036 Uiso calc R 1 . . H
C10 0.3492(2) 0.1359(4) 0.09740(13) 0.0344(6) Uani d . 1 . . C
H10A 0.3645 0.0563 0.1394 0.052 Uiso calc R 1 . . H
H10B 0.4210 0.1165 0.0707 0.052 Uiso calc R 1 . . H
H10C 0.2720 0.0828 0.0723 0.052 Uiso calc R 1 . . H
C6 -0.2441(2) 1.1139(5) 0.10165(13) 0.0381(7) Uani d . 1 . . C
H6A -0.2339 1.2107 0.1408 0.046 Uiso calc R 1 . . H
H6B -0.3043 1.1808 0.0672 0.046 Uiso calc R 1 . . H
C7 -0.1147(2) 1.0812(4) 0.07337(12) 0.0372(6) Uani d . 1 . . C
H7A -0.1268 1.0001 0.0309 0.045 Uiso calc R 1 . . H
H7B -0.0777 1.2219 0.0638 0.045 Uiso calc R 1 . . H
C11 0.4562(2) 0.4619(4) 0.15537(13) 0.0399(7) Uani d . 1 . . C
H11A 0.4463 0.6135 0.1659 0.060 Uiso calc R 1 . . H
H11B 0.5293 0.4436 0.1295 0.060 Uiso calc R 1 . . H
H11C 0.4695 0.3799 0.1970 0.060 Uiso calc R 1 . . H
C12 0.3195(2) 0.5043(4) 0.04579(12) 0.0359(6) Uani d . 1 . . C
H12A 0.2433 0.4558 0.0187 0.054 Uiso calc R 1 . . H
H12B 0.3937 0.4782 0.0214 0.054 Uiso calc R 1 . . H
H12C 0.3126 0.6575 0.0548 0.054 Uiso calc R 1 . . H
H4 0.153(2) 0.304(4) 0.2371(11) 0.028(7) Uiso d . 1 . . H
H1 -0.078(2) 0.523(4) 0.2436(12) 0.039(7) Uiso d . 1 . . H
H3 0.286(3) 0.209(5) 0.2245(12) 0.040(8) Uiso d . 1 . . H
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
N1 0.0204(10) 0.0273(11) 0.0319(10) 0.0019(8) 0.0067(8) 0.0020(9)
N2 0.0290(12) 0.0303(13) 0.0338(11) 0.0063(10) 0.0023(10) 0.0065(10)
N3 0.0351(12) 0.0397(14) 0.0342(12) 0.0072(11) 0.0138(10) 0.0053(10)
C2 0.0275(12) 0.0247(13) 0.0243(11) 0.0003(10) 0.0037(9) 0.0047(10)
C3 0.0272(12) 0.0256(13) 0.0253(11) -0.0011(10) 0.0009(9) 0.0000(10)
C4 0.0284(12) 0.0342(15) 0.0311(12) 0.0007(11) 0.0069(10) -0.0002(11)
C5 0.0214(11) 0.0439(16) 0.0325(12) 0.0025(11) 0.0039(9) -0.0046(12)
C1 0.0245(12) 0.0196(12) 0.0256(11) -0.0034(10) -0.0024(9) -0.0020(10)
C9 0.0228(11) 0.0227(13) 0.0322(12) 0.0006(10) 0.0012(9) -0.0022(10)
C8 0.0232(12) 0.0265(14) 0.0407(13) -0.0006(10) 0.0037(10) 0.0009(11)
C10 0.0316(13) 0.0294(15) 0.0417(14) 0.0049(11) 0.0015(11) -0.0055(12)
C6 0.0309(13) 0.0418(17) 0.0412(14) 0.0110(12) 0.0025(11) 0.0056(13)
C7 0.0317(14) 0.0371(16) 0.0431(14) 0.0003(12) 0.0039(11) 0.0105(13)
C11 0.0276(13) 0.0389(16) 0.0530(16) -0.0055(12) 0.0030(11) -0.0102(13)
C12 0.0345(14) 0.0352(15) 0.0404(14) 0.0072(12) 0.0157(11) 0.0011(12)
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
N1 C3 . 1.405(3) yes
N1 C4 . 1.458(3) ?
N1 C8 . 1.475(3) ?
N2 C1 . 1.349(3) yes
N2 H4 . 0.90(2) ?
N2 H3 . 0.88(3) ?
N3 C3 . 1.295(3) yes
N3 H1 . 0.87(3) ?
C2 C1 . 1.364(3) yes
C2 C3 . 1.446(3) yes
C2 H2 . 0.9300 ?
C4 C5 . 1.518(3) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.515(4) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C1 C9 . 1.524(3) yes
C9 C12 . 1.524(3) ?
C9 C10 . 1.538(3) ?
C9 C11 . 1.542(3) ?
C8 C7 . 1.511(3) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
C6 C7 . 1.518(3) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?