#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/82/2008211.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_2008211
loop_
_publ_author_name
'Gupta, Sakuntala'
'Bhattacharyya, Kinkini'
'SenGupta, S.P.'
'Paul, Sukla'
'Alajos, Kalman'
'Laszlo, Parkanyi'
_publ_section_title
;
A mesogenic alkenyl compound
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              403
_journal_page_last               405
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C16 H25 N'
_chemical_formula_weight         231.37
_chemical_melting_point          373.15
_chemical_name_common            1D1CC
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.720(10)
_cell_angle_beta                 96.560(10)
_cell_angle_gamma                97.270(10)
_cell_formula_units_Z            2
_cell_length_a                   6.8340(10)
_cell_length_b                   9.6720(10)
_cell_length_c                   11.3170(10)
_cell_measurement_temperature    293(2)
_cell_volume                     736.41(15)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.043
_refine_ls_R_factor_obs          0.0445
_refine_ls_wR_factor_obs         0.1376
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_chemical_melting_point' value '100\%' was changed to '373.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2008211
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.0960(11) 0.0914(10) 0.0741(10) 0.0187(8) 0.0022(8) -0.0067(8)
C2 0.0671(8) 0.0727(9) 0.0704(9) 0.0120(6) 0.0054(6) 0.0029(7)
C3 0.0892(10) 0.0706(8) 0.0639(8) 0.0181(7) 0.0119(7) 0.0124(6)
C4 0.0721(8) 0.0617(7) 0.0627(8) 0.0116(6) 0.0108(6) 0.0089(6)
C5 0.0700(9) 0.0833(9) 0.0754(9) 0.0084(7) 0.0215(7) 0.0023(7)
C6 0.0568(7) 0.0835(9) 0.0734(9) 0.0050(6) 0.0106(6) -0.0008(7)
C7 0.0683(8) 0.0512(6) 0.0635(7) 0.0075(5) 0.0117(6) 0.0122(5)
C8 0.0595(8) 0.0771(8) 0.0742(9) 0.0184(6) 0.0069(6) -0.0004(7)
C9 0.0709(8) 0.0795(9) 0.0701(9) 0.0198(7) -0.0007(6) -0.0006(7)
C10 0.0593(7) 0.0520(7) 0.0664(8) 0.0078(5) 0.0069(5) 0.0080(5)
C11 0.0881(9) 0.0517(7) 0.0686(8) 0.0157(6) 0.0148(6) 0.0095(6)
C12 0.0981(10) 0.0631(8) 0.0683(9) 0.0226(7) 0.0134(7) 0.0163(6)
C13 0.0662(8) 0.0671(8) 0.0637(8) 0.0090(6) 0.0065(6) 0.0013(6)
C14 0.0851(9) 0.0558(7) 0.0743(9) 0.0194(6) 0.0071(7) 0.0021(6)
C15 0.0887(10) 0.0551(7) 0.0700(8) 0.0186(6) 0.0048(7) 0.0109(6)
C16 0.0678(8) 0.0781(9) 0.0730(10) 0.0140(7) 0.0091(7) 0.0025(7)
N17 0.0830(9) 0.1196(11) 0.0754(9) 0.0183(7) 0.0081(7) -0.0052(8)
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 0.2562(2) 1.1287(2) 1.00248(12) 0.0874(5) Uani d . 1 . C
H1A 0.3753(8) 1.1917(9) 1.0265(3) 0.131 Uiso calc R 1 . H
H1B 0.2563(16) 1.0473(2) 1.04898(15) 0.131 Uiso calc R 1 . H
H1C 0.1426(8) 1.1740(10) 1.0147(2) 0.131 Uiso calc R 1 . H
C2 0.2477(2) 1.08684(14) 0.87404(11) 0.0700(4) Uani d . 1 . C
H2 0.2513(2) 1.16072(14) 0.81923(11) 0.084 Uiso d R 1 . H
C3 0.2393(2) 0.96140(15) 0.82860(12) 0.0735(4) Uani d . 1 . C
H3 0.2351(2) 0.88774(15) 0.88362(12) 0.088 Uiso d R 1 . H
C4 0.2337(2) 0.91792(13) 0.70019(11) 0.0649(3) Uani d U 1 . C
H4 0.2493(2) 1.00178(13) 0.65703(11) 0.078 Uiso d R 1 . H
C5 0.0349(2) 0.83352(15) 0.64992(12) 0.0754(4) Uani d U 1 . C
H5A -0.0711(2) 0.88761(15) 0.65954(12) 0.090 Uiso d R 1 . H
H5B 0.0143(2) 0.75123(15) 0.69464(12) 0.090 Uiso d R 1 . H
C6 0.0303(2) 0.79037(14) 0.51964(12) 0.0715(4) Uani d U 1 . C
H6A -0.0947(2) 0.73543(14) 0.49256(12) 0.086 Uiso d R 1 . H
H6B 0.0404(2) 0.87277(14) 0.47433(12) 0.086 Uiso d R 1 . H
C7 0.1987(2) 0.70767(12) 0.49704(10) 0.0606(3) Uani d U 1 . C
H7 0.1828(2) 0.62463(12) 0.54124(10) 0.073 Uiso d R 1 . H
C8 0.3975(2) 0.79119(14) 0.54878(11) 0.0696(4) Uani d . 1 . C
H8A 0.4196(2) 0.87333(14) 0.50403(11) 0.084 Uiso d R 1 . H
H8B 0.5029(2) 0.73637(14) 0.53943(11) 0.084 Uiso d R 1 . H
C9 0.4015(2) 0.83470(14) 0.67898(11) 0.0734(4) Uani d . 1 . C
H9A 0.3918(2) 0.75271(14) 0.72481(11) 0.088 Uiso d R 1 . H
H9B 0.5262(2) 0.89025(14) 0.70579(11) 0.088 Uiso d R 1 . H
C10 0.1869(2) 0.66032(11) 0.36544(10) 0.0591(3) Uani d U 1 . C
H10 0.0510(2) 0.62318(11) 0.34043(10) 0.071 Uiso d R 1 . H
C11 0.2393(2) 0.77836(12) 0.28305(11) 0.0683(4) Uani d U 1 . C
H11A 0.3764(2) 0.81561(12) 0.30353(11) 0.082 Uiso d R 1 . H
H11B 0.1604(2) 0.85186(12) 0.29488(11) 0.082 Uiso d R 1 . H
C12 0.2069(2) 0.72801(14) 0.15325(11) 0.0749(4) Uani d U 1 . C
H12A 0.2456(2) 0.80394(14) 0.10454(11) 0.090 Uiso d R 1 . H
H12B 0.0682(2) 0.69691(14) 0.13096(11) 0.090 Uiso d R 1 . H
C13 0.3246(2) 0.60845(13) 0.13161(11) 0.0658(4) Uani d U 1 . C
H13 0.4633(2) 0.64324(13) 0.14842(11) 0.079 Uiso d R 1 . H
C14 0.2785(2) 0.48996(12) 0.21439(11) 0.0711(4) Uani d U 1 . C
H14A 0.1427(2) 0.44915(12) 0.19477(11) 0.085 Uiso d R 1 . H
H14B 0.3618(2) 0.41898(12) 0.20327(11) 0.085 Uiso d R 1 . H
C15 0.3101(2) 0.54413(13) 0.34318(11) 0.0707(4) Uani d U 1 . C
H15A 0.2765(2) 0.46883(13) 0.39364(11) 0.085 Uiso d R 1 . H
H15B 0.4480(2) 0.57886(13) 0.36409(11) 0.085 Uiso d R 1 . H
C16 0.2865(2) 0.55988(15) 0.00636(14) 0.0725(4) Uani d U 1 . C
N17 0.2546(2) 0.52404(15) -0.09174(11) 0.0925(4) Uani d . 1 . N
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 C2 . 1.490(2) ?
C1 H1A . 0.96 ?
C1 H1B . 0.96 ?
C1 H1C . 0.96 ?
C2 C3 . 1.295(2) yes
C2 H2 . 0.96 ?
C3 C4 . 1.495(2) ?
C3 H3 . 0.96 ?
C4 C9 . 1.518(2) ?
C4 C5 . 1.533(2) ?
C4 H4 . 0.96 ?
C5 C6 . 1.516(2) ?
C5 H5A . 0.96 ?
C5 H5B . 0.96 ?
C6 C7 . 1.522(2) ?
C6 H6A . 0.96 ?
C6 H6B . 0.96 ?
C7 C10 . 1.535(2) ?
C7 C8 . 1.534(2) ?
C7 H7 . 0.96 ?
C8 C9 . 1.517(2) ?
C8 H8A . 0.96 ?
C8 H8B . 0.96 ?
C9 H9A . 0.96 ?
C9 H9B . 0.96 ?
C10 C15 . 1.518(2) ?
C10 C11 . 1.529(2) ?
C10 H10 . 0.96 ?
C11 C12 . 1.516(2) ?
C11 H11A . 0.96 ?
C11 H11B . 0.96 ?
C12 C13 . 1.519(2) ?
C12 H12A . 0.96 ?
C12 H12B . 0.96 ?
C13 C16 . 1.464(2) yes
C13 C14 . 1.527(2) ?
C13 H13 . 0.96 ?
C14 C15 . 1.516(2) ?
C14 H14A . 0.96 ?
C14 H14B . 0.96 ?
C15 H15A . 0.96 ?
C15 H15B . 0.96 ?
C16 N17 . 1.141(2) yes