data_7051322
_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  9.725(2)
_cell_length_b  6.938(2)
_cell_length_c  16.147(4)
_cell_angle_alpha  90.00
_cell_angle_beta  124.40(2)
_cell_angle_gamma  90.00
_cell_volume  898.9(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(1)
_exptl_crystal_density_diffrn  1.153
_diffrn_ambient_temperature  150(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 0.2483(6) -0.0622(8) 0.4612(4) 0.0229(13) Uani 1 d . . .
C2 C 0.1661(7) 0.0597(10) 0.4878(6) 0.0341(17) Uani 1 d . . .
C3 C 0.0892(7) 0.2286(11) 0.4367(6) 0.0369(18) Uani 1 d . . .
C4 C 0.0953(7) 0.2824(10) 0.3572(6) 0.0338(16) Uani 1 d . . .
C10 C 0.1822(7) 0.1670(7) 0.3277(5) 0.0236(13) Uani 1 d . . .
C9 C 0.2607(6) -0.0106(8) 0.3802(4) 0.0175(12) Uani 1 d . . .
C8 C 0.3429(6) -0.1224(8) 0.3437(5) 0.0243(13) Uani 1 d . . .
C7 C 0.3447(8) -0.0507(10) 0.2647(6) 0.0359(16) Uani 1 d . . .
C6 C 0.2689(9) 0.1206(12) 0.2153(6) 0.046(2) Uani 1 d . . .
C5 C 0.1866(8) 0.2307(11) 0.2457(6) 0.0391(19) Uani 1 d . . .
C11 C 0.3230(10) -0.2458(11) 0.5251(8) 0.0400(18) Uani 1 d . . .
C12 C 0.4290(9) -0.3127(10) 0.3872(7) 0.039(2) Uani 1 d . . .
H2 H 0.157(2) 0.013(2) 0.5491(14) 0.064(5) Uani 1 d . . .
H3 H 0.018(2) 0.315(2) 0.4579(16) 0.069(5) Uani 1 d . . .
H4 H 0.0373(16) 0.416(2) 0.3164(13) 0.061(5) Uani 1 d . . .
H5 H 0.1256(17) 0.364(2) 0.2103(13) 0.061(4) Uani 1 d . . .
H6 H 0.277(3) 0.171(3) 0.1554(16) 0.088(7) Uani 1 d . . .
H7 H 0.406(2) -0.135(3) 0.2370(12) 0.064(5) Uani 1 d . . .
H111 H 0.455(2) -0.253(3) 0.5623(18) 0.078(7) Uani 1 d . . .
H112 H 0.269(2) -0.371(2) 0.4802(16) 0.067(5) Uani 1 d . . .
H113 H 0.295(3) -0.246(3) 0.5813(18) 0.087(7) Uani 1 d . . .
H121 H 0.5320(19) -0.298(2) 0.4633(15) 0.059(4) Uani 1 d . . .
H122 H 0.3455(19) -0.4230(19) 0.3825(14) 0.059(4) Uani 1 d . . .
H123 H 0.475(2) -0.372(3) 0.3474(16) 0.075(5) 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 0.023(2) 0.023(3) 0.025(3) 0.000(2) 0.015(2) -0.003(2)
C2 0.031(3) 0.040(4) 0.037(5) -0.003(3) 0.022(4) -0.002(3)
C3 0.024(3) 0.048(5) 0.037(5) -0.010(3) 0.017(3) 0.004(3)
C4 0.023(3) 0.026(3) 0.046(5) -0.001(3) 0.016(3) 0.006(3)
C10 0.024(2) 0.017(3) 0.028(4) 0.002(2) 0.013(2) 0.004(2)
C9 0.015(2) 0.020(3) 0.015(3) -0.002(2) 0.007(2) -0.005(2)
C8 0.018(2) 0.025(3) 0.027(3) -0.011(3) 0.011(2) -0.003(2)
C7 0.038(3) 0.047(4) 0.030(4) -0.008(3) 0.023(3) -0.002(3)
C6 0.052(4) 0.062(5) 0.031(5) 0.001(4) 0.028(4) -0.014(4)
C5 0.032(3) 0.034(4) 0.042(5) 0.020(3) 0.015(3) 0.000(3)
C11 0.044(4) 0.034(5) 0.037(5) 0.010(4) 0.020(4) 0.002(3)
C12 0.038(4) 0.020(4) 0.066(7) -0.004(4) 0.032(5) 0.002(3)
H2 0.076(10) 0.082(11) 0.080(13) 0.000(10) 0.071(11) -0.002(10)
H3 0.064(9) 0.069(10) 0.092(14) -0.002(10) 0.056(10) 0.024(8)
H4 0.042(7) 0.048(9) 0.075(13) 0.018(8) 0.024(8) 0.025(6)
H5 0.054(8) 0.058(9) 0.047(9) 0.034(8) 0.013(6) 0.011(7)
H6 0.125(15) 0.113(15) 0.083(15) 0.027(13) 0.094(15) 0.009(13)
H7 0.074(9) 0.092(12) 0.051(11) -0.022(9) 0.052(10) -0.012(10)
H111 0.058(10) 0.073(12) 0.10(2) 0.018(11) 0.042(12) 0.007(9)
H112 0.081(10) 0.032(8) 0.080(14) -0.010(9) 0.041(10) -0.016(8)
H113 0.119(16) 0.090(15) 0.089(19) 0.048(13) 0.080(16) 0.036(12)
H121 0.046(8) 0.056(9) 0.065(13) 0.019(9) 0.025(9) 0.023(8)
H122 0.061(8) 0.033(8) 0.085(14) -0.002(7) 0.042(10) -0.012(7)
H123 0.077(11) 0.075(11) 0.092(16) 0.007(11) 0.061(12) 0.024(10)
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 1.388(8) . ?
C1 C9 1.426(8) . ?
C1 C11 1.539(10) . ?
C2 C3 1.384(10) . ?
C2 H2 1.089(18) . ?
C3 C4 1.370(11) . ?
C3 H3 1.107(15) . ?
C4 C10 1.428(8) . ?
C4 H4 1.089(18) . ?
C10 C5 1.418(9) . ?
C10 C9 1.445(7) . ?
C9 C8 1.456(8) . ?
C8 C7 1.379(9) . ?
C8 C12 1.508(10) . ?
C7 C6 1.388(11) . ?
C7 H7 1.100(16) . ?
C6 C5 1.383(11) . ?
C6 H6 1.076(16) . ?
C5 H5 1.075(18) . ?
C11 H111 1.07(2) . ?
C11 H112 1.06(2) . ?
C11 H113 1.08(2) . ?
C12 H121 1.06(2) . ?
C12 H122 1.086(17) . ?
C12 H123 1.05(2) . ?