#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200298.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_2200298 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o441 _journal_page_last o443 _publ_section_title ; (6bR,10aS)-6b,10a-Dimethyl-10,10a-dihydro-9H-fluoranthene ; loop_ _publ_author_name 'Parvez, Masood' 'Simion, Dan V.' 'Sorensen, Ted S.' _chemical_name_common 'Dimethyldihydrofluoranthene' _chemical_formula_moiety 'C18 H20' _chemical_formula_sum 'C18 H20' _chemical_formula_weight 236.34 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 13.332(3) _cell_length_b 13.791(3) _cell_length_c 7.440(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1367.9(6) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _exptl_crystal_density_diffrn 1.148 _diffrn_ambient_temperature 200(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 C1 .4412(4) .1819(3) .4497(6) .0480(12) Uani d . 1 . . C H1 .4739 .2356 .5040 .058 Uiso calc R 1 . . H C2 .3581(4) .1963(4) .3357(7) .0551(13) Uani d . 1 . . C H2 .3356 .2607 .3150 .066 Uiso calc R 1 . . H C3 .3082(4) .1215(4) .2533(6) .0500(13) Uani d . 1 . . C H3 .2537 .1347 .1750 .060 Uiso calc R 1 . . H C3a .3385(3) .0239(4) .2856(5) .0402(11) Uani d . 1 . . C C4 .2958(3) -.0617(4) .2152(6) .0518(13) Uani d . 1 . . C H4 .2398 -.0579 .1365 .062 Uiso calc R 1 . . H C5 .3349(4) -.1501(4) .2599(7) .0548(13) Uani d . 1 . . C H5 .3063 -.2067 .2082 .066 Uiso calc R 1 . . H C6 .4162(4) -.1604(3) .3803(7) .0503(12) Uani d . 1 . . C H6 .4409 -.2229 .4112 .060 Uiso calc R 1 . . H C6a .4588(3) -.0789(3) .4514(5) .0330(9) Uani d . 1 . . C C6b .5375(3) -.0635(3) .5972(5) .0352(9) Uani d . 1 . . C C7 .4799(3) -.0765(3) .7778(5) .0406(10) Uani d . 1 . . C H7A .4130 -.0460 .7664 .049 Uiso calc R 1 . . H H7B .4696 -.1466 .7994 .049 Uiso calc R 1 . . H C8 .5328(4) -.0333(4) .9388(6) .0477(12) Uani d . 1 . . C H8A .6004 -.0622 .9519 .057 Uiso calc R 1 . . H H8B .4942 -.0468 1.0497 .057 Uiso calc R 1 . . H C9 .5412(5) .0750(4) .9099(6) .0590(14) Uani d . 1 . . C H9A .5730 .1053 1.0163 .071 Uiso calc R 1 . . H H9B .4734 .1032 .8957 .071 Uiso calc R 1 . . H C10 .6037(4) .0970(4) .7427(6) .0534(13) Uani d . 1 . . C H10A .6038 .1679 .7225 .064 Uiso calc R 1 . . H H10B .6739 .0768 .7655 .064 Uiso calc R 1 . . H C10a .5669(3) .0471(3) .5719(5) .0395(10) Uani d . 1 . . C C10b .4742(3) .0889(3) .4813(5) .0340(9) Uani d . 1 . . C C10c .4204(3) .0114(3) .4021(5) .0309(8) Uani d . 1 . . C C11 .6243(4) -.1348(4) .5907(7) .0548(13) Uani d . 1 . . C H11A .5990 -.2007 .6094 .082 Uiso calc R 1 . . H H11B .6727 -.1189 .6853 .082 Uiso calc R 1 . . H H11C .6573 -.1308 .4731 .082 Uiso calc R 1 . . H C12 .6523(4) .0571(4) .4302(7) .0587(14) Uani d . 1 . . C H12A .6357 .0183 .3239 .088 Uiso calc R 1 . . H H12B .7155 .0339 .4819 .088 Uiso calc R 1 . . H H12C .6594 .1253 .3956 .088 Uiso calc R 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 C1 .066(3) .034(2) .044(2) -.003(2) -.001(2) .005(2) C2 .072(3) .046(3) .048(3) .017(3) .002(3) .018(2) C3 .044(2) .075(3) .031(2) .019(2) -.007(2) .014(2) C3a .032(2) .066(3) .0227(18) .001(2) -.0003(17) .0022(19) C4 .038(2) .081(4) .036(2) -.004(3) -.011(2) -.012(3) C5 .055(3) .057(3) .052(3) -.014(2) -.011(3) -.018(3) C6 .064(3) .037(2) .050(3) .003(2) -.002(3) -.009(2) C6a .0320(19) .038(2) .0288(17) .0027(18) -.0001(17) -.0029(17) C6b .041(2) .038(2) .0269(17) .0026(19) -.0041(18) -.0014(17) C7 .043(2) .042(2) .036(2) -.002(2) -.0049(19) .0097(19) C8 .056(3) .061(3) .0262(19) .003(2) -.002(2) .002(2) C9 .079(3) .062(3) .036(2) .003(3) -.014(3) -.017(2) C10 .064(3) .046(3) .050(3) -.010(2) -.023(3) .005(2) C10a .047(2) .041(2) .0307(19) -.009(2) -.0019(19) .0053(18) C10b .041(2) .036(2) .0253(17) .0018(18) .0038(18) .0010(16) C10c .0310(19) .040(2) .0220(16) .0009(17) .0027(16) .0011(17) C11 .058(3) .055(3) .051(3) .017(3) -.009(3) -.007(3) C12 .041(2) .082(4) .052(3) -.005(3) .009(2) .014(3) 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 C10b . 1.376(6) n C1 C2 . 1.410(7) n C1 H1 . .9500 n C2 C3 . 1.372(7) n C2 H2 . .9500 n C3 C3a . 1.425(7) n C3 H3 . .9500 n C3a C10c . 1.405(6) n C3a C4 . 1.411(7) n C4 C5 . 1.367(8) n C4 H4 . .9500 n C5 C6 . 1.414(7) n C5 H5 . .9500 n C6 C6a . 1.366(6) n C6 H6 . .9500 n C6a C10c . 1.395(6) n C6a C6b . 1.524(5) n C6b C11 . 1.520(6) n C6b C7 . 1.558(6) n C6b C10a . 1.586(6) n C7 C8 . 1.512(6) n C7 H7A . .9900 n C7 H7B . .9900 n C8 C9 . 1.514(7) n C8 H8A . .9900 n C8 H8B . .9900 n C9 C10 . 1.527(7) n C9 H9A . .9900 n C9 H9B . .9900 n C10 C10a . 1.526(6) n C10 H10A . .9900 n C10 H10B . .9900 n C10a C10b . 1.522(6) n C10a C12 . 1.558(6) n C10b C10c . 1.415(6) n C11 H11A . .9800 n C11 H11B . .9800 n C11 H11C . .9800 n C12 H12A . .9800 n C12 H12B . .9800 n C12 H12C . .9800 n