#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/7/7051323.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_7051323
_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  9.773(2)
_cell_length_b  6.955(2)
_cell_length_c  16.158(5)
_cell_angle_alpha  90.00
_cell_angle_beta  124.36(2)
_cell_angle_gamma  90.00
_cell_volume  906.6(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  200(1)
_exptl_crystal_density_diffrn  1.143
_diffrn_ambient_temperature  200(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 0.2488(9) -0.0629(13) 0.4609(7) 0.034(2) Uani 1 d . . .
C2 C 0.1649(11) 0.0585(15) 0.4862(8) 0.042(3) Uani 1 d . . .
C3 C 0.0877(10) 0.2268(15) 0.4344(8) 0.044(3) Uani 1 d . . .
C4 C 0.0969(11) 0.2828(15) 0.3563(9) 0.045(3) Uani 1 d . . .
C10 C 0.1832(9) 0.1656(11) 0.3289(7) 0.031(2) Uani 1 d . . .
C9 C 0.2595(9) -0.0115(11) 0.3784(7) 0.031(2) Uani 1 d . . .
C8 C 0.3415(9) -0.1227(11) 0.3433(7) 0.032(2) Uani 1 d . . .
C7 C 0.3441(12) -0.0535(16) 0.2650(9) 0.048(3) Uani 1 d . . .
C6 C 0.2685(15) 0.1195(18) 0.2146(10) 0.062(3) Uani 1 d . . .
C5 C 0.1864(12) 0.2277(17) 0.2443(9) 0.051(3) Uani 1 d . . .
C11 C 0.3216(16) -0.2440(16) 0.5256(12) 0.053(3) Uani 1 d . . .
C12 C 0.4284(16) -0.3107(16) 0.3862(12) 0.053(3) Uani 1 d . . .
H2 H 0.157(3) 0.010(3) 0.549(2) 0.088(8) Uani 1 d . . .
H3 H 0.020(3) 0.317(4) 0.458(2) 0.087(8) Uani 1 d . . .
H4 H 0.040(2) 0.413(3) 0.319(2) 0.078(8) Uani 1 d . . .
H5 H 0.126(3) 0.364(4) 0.209(2) 0.081(8) Uani 1 d . . .
H6 H 0.276(6) 0.173(5) 0.156(3) 0.129(14) Uani 1 d . . .
H7 H 0.406(3) -0.140(4) 0.2359(19) 0.078(7) Uani 1 d . . .
H111 H 0.455(4) -0.253(4) 0.563(3) 0.097(10) Uani 1 d . . .
H112 H 0.267(3) -0.370(3) 0.478(2) 0.083(8) Uani 1 d . . .
H113 H 0.295(5) -0.250(4) 0.578(3) 0.100(11) Uani 1 d . . .
H121 H 0.532(3) -0.294(3) 0.464(3) 0.073(7) Uani 1 d . . .
H122 H 0.347(3) -0.426(3) 0.381(2) 0.089(9) Uani 1 d . . .
H123 H 0.474(4) -0.371(4) 0.347(3) 0.102(10) 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 0.035(4) 0.037(5) 0.033(6) 0.004(4) 0.020(4) -0.005(3)
C2 0.037(5) 0.055(6) 0.048(7) -0.007(5) 0.031(5) -0.006(5)
C3 0.025(4) 0.054(6) 0.049(7) -0.022(6) 0.018(4) 0.002(4)
C4 0.031(5) 0.035(6) 0.058(8) -0.001(5) 0.019(5) 0.004(4)
C10 0.024(4) 0.029(5) 0.028(5) 0.006(4) 0.008(3) 0.007(3)
C9 0.024(4) 0.025(4) 0.041(6) 0.006(4) 0.017(4) 0.002(3)
C8 0.026(4) 0.038(5) 0.030(5) -0.020(4) 0.013(4) -0.010(4)
C7 0.042(5) 0.064(7) 0.037(7) -0.009(6) 0.023(5) -0.002(5)
C6 0.069(7) 0.080(9) 0.058(10) -0.005(8) 0.049(8) -0.011(7)
C5 0.044(5) 0.051(7) 0.043(7) 0.027(5) 0.015(5) 0.000(5)
C11 0.061(7) 0.043(7) 0.054(9) 0.005(6) 0.031(6) 0.002(6)
C12 0.052(7) 0.032(6) 0.083(11) 0.012(6) 0.044(8) 0.009(5)
H2 0.109(18) 0.092(16) 0.11(3) 0.000(17) 0.09(2) -0.001(16)
H3 0.064(13) 0.105(16) 0.10(2) -0.025(17) 0.048(15) 0.021(13)
H4 0.040(10) 0.053(13) 0.12(2) 0.012(13) 0.034(13) 0.016(9)
H5 0.073(14) 0.073(15) 0.11(2) 0.045(16) 0.054(16) 0.021(14)
H6 0.21(4) 0.13(2) 0.12(3) 0.05(2) 0.14(3) 0.01(3)
H7 0.079(14) 0.116(19) 0.070(18) -0.016(15) 0.062(15) -0.005(14)
H111 0.072(17) 0.089(18) 0.13(3) 0.001(16) 0.057(19) 0.005(13)
H112 0.112(17) 0.015(9) 0.08(2) 0.006(11) 0.033(15) -0.011(11)
H113 0.15(3) 0.10(2) 0.09(3) 0.046(17) 0.09(3) 0.032(19)
H121 0.049(12) 0.062(13) 0.09(2) 0.001(14) 0.032(15) 0.007(10)
H122 0.078(14) 0.041(11) 0.15(3) -0.012(14) 0.067(18) -0.021(11)
H123 0.11(2) 0.084(18) 0.14(3) 0.012(18) 0.08(2) 0.040(16)
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 1.389(12) . ?
C1 C9 1.440(12) . ?
C1 C11 1.532(15) . ?
C2 C3 1.388(15) . ?
C2 H2 1.11(3) . ?
C3 C4 1.371(15) . ?
C3 H3 1.13(2) . ?
C4 C10 1.412(13) . ?
C4 H4 1.06(3) . ?
C10 C9 1.428(11) . ?
C10 C5 1.451(14) . ?
C9 C8 1.441(12) . ?
C8 C7 1.367(15) . ?
C8 C12 1.499(14) . ?
C7 C6 1.406(17) . ?
C7 H7 1.13(3) . ?
C6 C5 1.369(16) . ?
C6 H6 1.05(3) . ?
C5 H5 1.09(3) . ?
C11 H111 1.09(4) . ?
C11 H112 1.08(3) . ?
C11 H113 1.01(4) . ?
C12 H121 1.09(4) . ?
C12 H122 1.10(3) . ?
C12 H123 1.04(4) . ?