#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/7/7051324.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_7051324
_journal_name_full  'New Journal of Chemistry'
_journal_year      2000
_chemical_name_common  1,8-dimethylnaphthalene
_chemical_formula_sum  'C12 H12'
_chemical_formula_weight  156.2
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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'
_cell_length_a  9.678(2)
_cell_length_b  6.917(2)
_cell_length_c  16.141(4)
_cell_angle_alpha  90.00
_cell_angle_beta  124.39(2)
_cell_angle_gamma  90.00
_cell_volume  891.7(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  100(1)
_exptl_crystal_density_diffrn  1.162
_diffrn_ambient_temperature  100(1)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2491(5) -0.0639(6) 0.4621(4) 0.0172(8) Uani 1 d . . .
C2 C 0.1663(6) 0.0594(8) 0.4891(4) 0.0241(10) Uani 1 d . . .
C3 C 0.0862(6) 0.2309(8) 0.4368(4) 0.0285(11) Uani 1 d . . .
C4 C 0.0953(5) 0.2847(7) 0.3580(4) 0.0233(10) Uani 1 d . . .
C10 C 0.1813(5) 0.1676(6) 0.3284(3) 0.0172(8) Uani 1 d . . .
C9 C 0.2598(5) -0.0106(6) 0.3799(3) 0.0142(8) Uani 1 d . . .
C8 C 0.3427(5) -0.1216(7) 0.3442(4) 0.0193(8) Uani 1 d . . .
C7 C 0.3454(6) -0.0514(9) 0.2649(4) 0.0270(10) Uani 1 d . . .
C6 C 0.2693(7) 0.1225(10) 0.2159(5) 0.0342(12) Uani 1 d . . .
C5 C 0.1872(6) 0.2316(8) 0.2467(4) 0.0263(10) Uani 1 d . . .
C11 C 0.3216(7) -0.2453(8) 0.5247(5) 0.0290(10) Uani 1 d . . .
C12 C 0.4285(7) -0.3141(8) 0.3876(5) 0.0293(11) Uani 1 d . . .
H2 H 0.1607(18) 0.015(2) 0.5524(12) 0.052(3) Uani 1 d . . .
H3 H 0.0187(18) 0.319(2) 0.4589(14) 0.061(4) Uani 1 d . . .
H4 H 0.0345(14) 0.4162(19) 0.3163(10) 0.048(3) Uani 1 d . . .
H5 H 0.1200(15) 0.3644(19) 0.2074(10) 0.049(3) Uani 1 d . . .
H6 H 0.273(2) 0.171(3) 0.1534(13) 0.066(4) Uani 1 d . . .
H7 H 0.4105(17) -0.136(2) 0.2401(10) 0.048(3) Uani 1 d . . .
H111 H 0.4580(14) -0.2529(19) 0.5632(12) 0.052(3) Uani 1 d . . .
H112 H 0.2671(18) -0.3771(18) 0.4814(12) 0.053(3) Uani 1 d . . .
H113 H 0.292(3) -0.248(3) 0.5798(15) 0.072(5) Uani 1 d . . .
H121 H 0.5355(15) -0.301(2) 0.4652(11) 0.051(3) Uani 1 d . . .
H122 H 0.3446(18) -0.4217(19) 0.3826(14) 0.056(4) Uani 1 d . . .
H123 H 0.474(2) -0.372(2) 0.3449(14) 0.062(4) Uani 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0162(16) 0.0166(19) 0.020(2) 0.0014(15) 0.0105(15) -0.0016(14)
C2 0.0191(18) 0.031(2) 0.025(3) -0.0030(19) 0.0145(18) -0.0018(17)
C3 0.0191(18) 0.035(3) 0.032(3) -0.006(2) 0.0151(19) 0.0041(18)
C4 0.0138(17) 0.021(2) 0.025(3) 0.0003(17) 0.0055(16) 0.0060(15)
C10 0.0121(15) 0.0140(19) 0.019(2) 0.0037(15) 0.0045(14) 0.0012(13)
C9 0.0111(15) 0.015(2) 0.015(2) 0.0022(14) 0.0063(14) -0.0007(12)
C8 0.0181(17) 0.0168(19) 0.022(2) -0.0038(15) 0.0109(16) -0.0019(14)
C7 0.027(2) 0.039(3) 0.020(3) -0.006(2) 0.016(2) -0.005(2)
C6 0.032(2) 0.049(3) 0.025(3) 0.002(2) 0.019(2) -0.006(2)
C5 0.0215(19) 0.027(3) 0.022(3) 0.0076(18) 0.0071(17) 0.0001(17)
C11 0.033(2) 0.023(2) 0.028(3) 0.0064(19) 0.015(2) -0.0008(19)
C12 0.028(2) 0.021(2) 0.039(3) -0.001(2) 0.018(2) 0.0046(18)
H2 0.061(7) 0.061(8) 0.067(9) 0.004(7) 0.056(8) 0.004(6)
H3 0.050(7) 0.068(9) 0.082(11) -0.011(8) 0.047(8) 0.013(6)
H4 0.029(5) 0.043(7) 0.051(7) 0.012(5) 0.009(4) 0.016(4)
H5 0.044(6) 0.044(7) 0.041(7) 0.027(5) 0.014(5) 0.002(5)
H6 0.085(10) 0.084(11) 0.059(10) 0.023(8) 0.059(9) 0.012(9)
H7 0.055(7) 0.067(8) 0.040(7) -0.003(6) 0.038(6) 0.009(6)
H111 0.026(5) 0.048(7) 0.059(9) 0.019(6) 0.010(5) 0.006(4)
H112 0.060(7) 0.022(5) 0.066(9) 0.001(5) 0.028(7) -0.011(5)
H113 0.105(13) 0.072(11) 0.072(13) 0.031(9) 0.070(12) 0.015(10)
H121 0.033(5) 0.048(7) 0.049(8) 0.011(6) 0.009(5) 0.014(5)
H122 0.055(7) 0.032(6) 0.085(11) -0.001(6) 0.042(8) -0.007(5)
H123 0.077(10) 0.042(7) 0.093(13) 0.005(7) 0.063(10) 0.024(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.397(7) . ?
C1 C9 1.438(6) . ?
C1 C11 1.512(7) . ?
C2 C3 1.408(8) . ?
C2 H2 1.097(14) . ?
C3 C4 1.376(8) . ?
C3 H3 1.090(13) . ?
C4 C10 1.424(7) . ?
C4 H4 1.086(13) . ?
C10 C5 1.421(7) . ?
C10 C9 1.440(6) . ?
C9 C8 1.444(6) . ?
C8 C7 1.384(7) . ?
C8 C12 1.515(7) . ?
C7 C6 1.399(9) . ?
C7 H7 1.087(12) . ?
C6 C5 1.378(8) . ?
C6 H6 1.082(14) . ?
C5 H5 1.097(13) . ?
C11 H111 1.097(12) . ?
C11 H112 1.086(15) . ?
C11 H113 1.077(15) . ?
C12 H121 1.089(15) . ?
C12 H122 1.070(14) . ?
C12 H123 1.084(15) . ?