data_2200502 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o617 _journal_page_last o618 _publ_section_title ; 6-(p-Tolyl)-6H-perchlorobenzo[cd]pyrene ; loop_ _publ_author_name 'Yin Peng' 'Su-yuan Xie' 'Rong-bin Huang' 'Lan-sun Zheng' _chemical_name_common 6-(p-methly-benzly)6H-perchlorobenzo[cd]pyrene _chemical_formula_moiety 'C26 H8 Cl10' _chemical_formula_sum 'C26 H8 Cl10' _chemical_formula_iupac 'C26 H8 Cl10' _chemical_formula_weight 674.82 _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M 'I 41/a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' _cell_length_a 27.0286(4) _cell_length_b 27.0286(4) _cell_length_c 13.6117(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 9944.0(4) _cell_formula_units_Z 16 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.803 _diffrn_ambient_temperature '293(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_thermal_displace_type _atom_site_type_symbol Cl1 .44280(6) .77467(6) -.13873(14) .0593(5) Uani Cl Cl2 .40668(6) .77314(6) -.34579(13) .0574(5) Uani Cl Cl3 .34681(7) .71158(6) -.48574(13) .0625(5) Uani Cl Cl4 .23640(6) .69274(6) -.51023(12) .0584(5) Uani Cl Cl5 .17302(5) .66057(6) -.33452(12) .0488(5) Uani Cl Cl6 .14928(6) .65079(6) .02836(13) .0508(5) Uani Cl Cl7 .18900(6) .67100(7) .23623(13) .0637(5) Uani Cl Cl8 .29831(7) .69385(6) .27097(13) .0666(6) Uani Cl Cl9 .39512(7) .65844(7) .18139(14) .0752(6) Uani Cl Cl10 .45723(6) .69054(7) .00900(14) .0660(6) Uani Cl C1 .3954(2) .7349(2) -.1695(5) .0380(17) Uani C C2 .3772(2) .7357(2) -.2613(5) .0388(16) Uani C C3 .3106(2) .70698(19) -.3809(4) .0373(16) Uani C C4 .2616(2) .6943(2) -.3944(4) .0355(15) Uani C C5 .2331(2) .6795(2) -.3137(5) .0350(16) Uani C C6 .2242(2) .65339(18) -.1379(4) .0296(14) Uani C C7 .2119(2) .6641(2) .0435(5) .0354(15) Uani C C8 .2291(2) .6723(2) .1382(5) .0429(17) Uani C C9 .2794(2) .6800(2) .1533(4) .0421(17) Uani C C10 .3655(2) .6821(2) .0790(5) .0426(17) Uani C C11 .3935(2) .6962(2) .0010(5) .0434(17) Uani C C12 .3715(2) .7079(2) -.0914(5) .0333(15) Uani C C13 .3310(2) .71196(19) -.2853(4) .0319(15) Uani C C14 .2528(2) .67773(19) -.2203(5) .0310(15) Uani C C15 .2421(2) .66741(19) -.0375(4) .0322(15) Uani C C16 .3119(2) .6813(2) .0728(5) .0383(16) Uani C C17 .2925(2) .67929(19) -.0232(4) .0331(15) Uani C C18 .3220(2) .69307(18) -.1062(4) .0307(15) Uani C C19 .3018(2) .69459(18) -.2052(4) .0287(14) Uani C C20 .2269(2) .5971(2) -.1490(4) .0322(15) Uani C C21 .1845(2) .5686(2) -.1584(5) .0467(18) Uani C C22 .1872(2) .5176(2) -.1676(5) .0488(19) Uani C C23 .2327(3) .4936(2) -.1687(5) .0483(18) Uani C C24 .2745(2) .5224(2) -.1605(5) .0498(18) Uani C C25 .2716(2) .5726(2) -.1500(4) .0406(17) Uani C C26 .2353(3) .4378(2) -.1787(5) .079(3) Uani C H6A .1894 .6634 -.1435 .035 Uiso H H22A .1583 .4992 -.1730 .059 Uiso H H21A .1537 .5839 -.1585 .056 Uiso H H24A .3054 .5073 -.1621 .060 Uiso H H25A .3007 .5908 -.1434 .049 Uiso H H26A .2693 .4275 -.1782 .118 Uiso H H26B .2202 .4280 -.2395 .118 Uiso H H26C .2181 .4227 -.1249 .118 Uiso 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 Cl1 .0422(10) .0609(12) .0750(15) -.0132(9) -.0051(9) .0051(10) Cl2 .0592(11) .0577(11) .0551(13) -.0102(9) .0136(9) .0139(10) Cl3 .0760(13) .0727(12) .0387(12) -.0092(10) .0194(10) .0008(10) Cl4 .0767(13) .0668(12) .0316(11) .0012(10) -.0079(9) .0009(9) Cl5 .0407(10) .0620(11) .0435(11) .0056(8) -.0081(8) -.0073(9) Cl6 .0439(10) .0561(11) .0525(12) -.0011(8) .0130(9) .0079(9) Cl7 .0745(13) .0764(13) .0404(12) .0019(11) .0241(10) .0024(10) Cl8 .0931(15) .0762(13) .0305(11) -.0084(11) .0000(10) -.0078(10) Cl9 .0700(13) .1053(16) .0503(14) .0032(12) -.0205(11) .0156(12) Cl10 .0401(10) .0869(14) .0709(15) -.0007(10) -.0141(10) .0158(11) C1 .028(4) .035(4) .051(5) .001(3) .001(3) -.001(3) C2 .039(4) .035(4) .043(5) .002(3) .010(3) .004(3) C3 .053(4) .030(4) .029(4) .003(3) .015(3) .002(3) C4 .054(4) .034(4) .018(4) .006(3) -.002(3) .000(3) C5 .034(4) .037(4) .034(4) .000(3) -.001(3) -.007(3) C6 .028(3) .030(3) .031(4) .002(3) .003(3) .004(3) C7 .038(4) .030(4) .038(5) .000(3) .006(3) -.001(3) C8 .063(5) .035(4) .031(5) .006(3) .018(4) .003(3) C9 .064(5) .040(4) .022(4) .000(4) .000(4) .002(3) C10 .051(5) .043(4) .033(5) -.001(3) -.015(4) -.001(3) C11 .044(4) .045(4) .041(5) .000(3) .000(4) .000(4) C12 .031(4) .036(4) .032(4) -.001(3) .001(3) .003(3) C13 .040(4) .027(3) .029(4) .002(3) .007(3) -.001(3) C14 .030(4) .025(3) .039(5) .009(3) .003(3) -.004(3) C15 .039(4) .029(3) .028(4) .006(3) .002(3) .001(3) C16 .054(4) .033(4) .028(4) -.003(3) -.005(4) .000(3) C17 .042(4) .031(3) .026(4) .002(3) .004(3) -.002(3) C18 .036(4) .022(3) .034(4) .001(3) .005(3) -.002(3) C19 .036(4) .023(3) .027(4) .005(3) .008(3) .002(3) C20 .032(4) .032(3) .033(4) -.003(3) .003(3) -.008(3) C21 .039(4) .050(5) .051(5) -.002(4) .004(3) -.005(4) C22 .047(5) .052(5) .048(5) -.029(4) .004(4) -.007(4) C23 .072(5) .039(4) .034(5) -.007(4) .010(4) .000(3) C24 .050(4) .050(5) .049(5) .004(4) .009(4) -.001(4) C25 .042(4) .035(4) .044(5) -.002(3) .004(3) -.003(3) C26 .131(7) .036(4) .069(6) -.005(4) .027(5) -.003(4) 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 Cl1 C1 . 1.725(6) yes Cl2 C2 . 1.727(6) yes Cl3 C3 . 1.736(6) yse Cl4 C4 . 1.718(6) yes Cl5 C5 . 1.725(6) yes Cl6 C7 . 1.742(6) yes Cl7 C8 . 1.720(6) yes Cl8 C9 . 1.722(6) yes Cl9 C10 . 1.730(6) yes Cl10 C11 . 1.732(6) yes C1 C2 . 1.343(8) ? C1 C12 . 1.441(8) yes C2 C13 . 1.441(7) yes C3 C4 . 1.379(7) ? C3 C13 . 1.420(8) yes C4 C5 . 1.401(7) ? C5 C14 . 1.380(7) ? C6 C15 . 1.498(7) yes C6 C14 . 1.513(7) yes C6 C20 . 1.530(7) yes C6 H6A . .9800 ? C7 C15 . 1.375(7) ? C7 C8 . 1.388(8) ? C8 C9 . 1.390(8) ? C9 C16 . 1.406(8) ? C10 C11 . 1.358(8) ? C10 C16 . 1.450(8) ? C11 C12 . 1.428(8) yes C12 C18 . 1.410(7) yes C13 C19 . 1.426(7) yes C14 C19 . 1.415(7) ? C15 C17 . 1.414(7) ? C16 C17 . 1.410(8) ? C17 C18 . 1.432(7) yes C18 C19 . 1.456(7) yes C20 C25 . 1.378(7) ? C20 C21 . 1.388(7) ? C21 C22 . 1.386(7) ? C21 H21A . .9300 ? C22 C23 . 1.390(8) ? C22 H22A . .9300 ? C23 C24 . 1.376(8) ? C23 C26 . 1.515(7) ? C24 C25 . 1.367(7) ? C24 H24A . .9300 ? C25 H25A . .9300 ? C26 H26A . .9600 ? C26 H26B . .9600 ? C26 H26C . .9600 ?