#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200336.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_2200336 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m204 _journal_page_last m206 _publ_section_title ; exo-(+-)-Tricarbonyl(\h^6^-1-hydroxy-1,2-dihydroacenaphthylene)chromium(0) ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _[local]_cod_cif_authors_sg_H-M 'P 21/a' loop_ _publ_author_name 'Parvez, Masood' 'Simion, Dan V.' 'Sorensen, Ted S.' _chemical_name_common ; Tricarbonylchromium dihydroacenaphthylene complex ; _chemical_formula_moiety 'C15 H10 Cr O4' _chemical_formula_sum 'C15 H10 Cr O4' _chemical_formula_iupac '[Cr (C12 H10 O) (C O)3]' _chemical_formula_weight 306.23 _chemical_melting_point 393 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' _cell_length_a 10.0838(16) _cell_length_b 25.963(4) _cell_length_c 10.1696(17) _cell_angle_alpha 90.00 _cell_angle_beta 95.641(14) _cell_angle_gamma 90.00 _cell_volume 2649.6(7) _cell_formula_units_Z 8 _cell_measurement_temperature 296(2) _exptl_crystal_density_diffrn 1.535 _diffrn_ambient_temperature 296(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 Cr1A .12684(11) .11740(5) .94167(12) .0390(4) Uani d . 1 . . Cr O1A .1539(6) .2095(2) 1.1164(6) .076(2) Uani d . 1 . . O O2A .4141(6) .1277(3) .9023(6) .098(3) Uani d . 1 . . O O3A .2096(6) .0515(2) 1.1753(6) .076(2) Uani d . 1 . . O O4A -.0733(5) .2387(3) .6687(6) .0657(17) Uani d . 1 . . O H4A -.0121 .2381 .6212 .098 Uiso calc R 1 . . H C1A .1429(8) .1742(4) 1.0492(8) .050(2) Uani d . 1 . . C C2A .3033(9) .1233(4) .9188(8) .061(3) Uani d . 1 . . C C3A .1741(8) .0763(3) 1.0851(8) .049(2) Uani d . 1 . . C C4A -.0891(7) .1396(3) .8773(7) .040(2) Uani d . 1 . . C C5A -.0009(7) .1628(3) .7972(7) .041(2) Uani d . 1 . . C C6A .0824(8) .1327(4) .7299(7) .053(2) Uani d . 1 . . C H6A .1371 .1474 .6717 .064 Uiso calc R 1 . . H C7A .0824(8) .0782(3) .7519(8) .051(2) Uani d . 1 . . C H7A .1372 .0571 .7067 .061 Uiso calc R 1 . . H C8A .0038(8) .0568(3) .8376(8) .050(2) Uani d . 1 . . C H8A .0117 .0217 .8554 .060 Uiso calc R 1 . . H C9A -.0900(7) .0858(3) .9010(7) .041(2) Uani d . 1 . . C C10A -.1861(8) .0680(3) .9859(8) .053(2) Uani d . 1 . . C H10A -.1899 .0333 1.0078 .063 Uiso calc R 1 . . H C11A -.2712(8) .1019(4) 1.0338(8) .058(3) Uani d . 1 . . C H11A -.3360 .0893 1.0843 .070 Uiso calc R 1 . . H C12A -.2667(8) .1563(4) 1.0110(8) .053(2) Uani d . 1 . . C H12A -.3259 .1784 1.0472 .064 Uiso calc R 1 . . H C13A -.1739(8) .1747(3) .9353(8) .046(2) Uani d . 1 . . C C14A -.1373(8) .2277(3) .8915(9) .060(2) Uani d . 1 . . C H14A -.1055 .2485 .9673 .072 Uiso calc R 1 . . H H14B -.2142 .2445 .8455 .072 Uiso calc R 1 . . H C15A -.0259(8) .2211(3) .7979(8) .050(2) Uani d . 1 . . C H15A .0549 .2397 .8318 .060 Uiso calc R 1 . . H Cr1B -.44381(12) .09708(5) .44729(12) .0451(4) Uani d . 1 . . Cr O1B -.5489(7) .1597(3) .2151(7) .089(2) Uani d . 1 . . O O2B -.7255(6) .0714(3) .4910(7) .093(2) Uani d . 1 . . O O3B -.4268(7) .0074(3) .2652(7) .091(2) Uani d . 1 . . O O4B -.3279(6) .2604(2) .5543(6) .0663(17) Uani d . 1 . . O H4B -.2733 .2523 .6160 .099 Uiso calc R 1 . . H C1B -.5062(8) .1350(4) .3036(9) .058(3) Uani d . 1 . . C C2B -.6170(10) .0811(4) .4735(8) .066(3) Uani d . 1 . . C C3B -.4363(8) .0410(4) .3367(9) .056(2) Uani d . 1 . . C C4B -.2441(8) .1370(3) .4815(7) .0366(19) Uani d . 1 . . C C5B -.3450(7) .1679(3) .5285(7) .039(2) Uani d . 1 . . C C6B -.4188(8) .1475(3) .6264(8) .051(2) Uani d . 1 . . C H6B -.4806 .1677 .6649 .061 Uiso calc R 1 . . H C7B -.3974(8) .0967(4) .6643(8) .050(2) Uani d . 1 . . C H7B -.4464 .0834 .7292 .060 Uiso calc R 1 . . H C8B -.3049(8) .0641(3) .6095(8) .054(2) Uani d . 1 . . C H8B -.2993 .0295 .6331 .064 Uiso calc R 1 . . H C9B -.2206(8) .0845(3) .5183(8) .046(2) Uani d . 1 . . C C10B -.1167(9) .0594(4) .4567(9) .067(3) Uani d . 1 . . C H10B -.0973 .0249 .4745 .080 Uiso calc R 1 . . H C11B -.0462(9) .0863(6) .3715(10) .085(4) Uani d . 1 . . C H11B .0229 .0695 .3348 .102 Uiso calc R 1 . . H C12B -.0719(9) .1376(5) .3366(10) .077(3) Uani d . 1 . . C H12B -.0214 .1544 .2779 .092 Uiso calc R 1 . . H C13B -.1720(8) .1625(4) .3898(8) .050(2) Uani d . 1 . . C C14B -.2295(9) .2157(4) .3699(8) .068(3) Uani d . 1 . . C H14C -.2646 .2208 .2785 .081 Uiso calc R 1 . . H H14D -.1620 .2416 .3932 .081 Uiso calc R 1 . . H C15B -.3429(8) .2192(3) .4625(8) .052(2) Uani d . 1 . . C H15B -.4276 .2238 .4076 .062 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 Cr1A .0314(7) .0461(8) .0396(7) .0008(7) .0029(6) -.0046(7) O1A .083(5) .064(5) .078(5) -.017(4) -.003(4) -.025(4) O2A .040(4) .172(8) .084(5) .000(5) .019(4) -.013(5) O3A .092(5) .079(5) .056(4) -.003(4) -.001(4) .020(4) O4A .054(4) .073(4) .071(4) .001(4) .006(3) .020(4) C1A .046(6) .057(7) .046(6) -.010(5) -.003(4) -.004(5) C2A .039(5) .096(8) .048(5) -.001(6) .004(4) -.009(5) C3A .055(6) .056(6) .037(5) -.015(5) .011(5) -.007(5) C4A .036(5) .041(5) .040(5) -.001(4) -.005(4) -.007(4) C5A .033(5) .050(6) .039(5) -.004(4) .005(4) -.003(4) C6A .043(5) .082(8) .037(5) -.008(5) .013(4) .010(5) C7A .054(6) .058(7) .041(5) .001(5) .009(4) -.019(5) C8A .056(6) .047(6) .045(5) -.006(5) -.006(5) -.005(5) C9A .032(5) .051(7) .040(5) -.005(4) .005(4) -.008(4) C10A .044(6) .057(6) .054(6) -.002(5) -.005(5) .004(5) C11A .038(5) .079(8) .059(6) -.012(5) .011(4) .009(5) C12A .029(5) .076(7) .054(6) -.002(5) .004(4) -.011(5) C13A .040(5) .043(6) .053(6) .012(4) -.002(4) .001(4) C14A .048(5) .055(6) .079(7) .015(5) .014(5) .009(5) C15A .040(5) .053(6) .053(6) -.006(4) -.013(4) .009(5) Cr1B .0365(8) .0571(9) .0419(8) -.0011(7) .0040(6) -.0039(7) O1B .084(5) .115(6) .061(4) .012(4) -.023(4) .006(4) O2B .041(4) .153(7) .085(5) -.017(4) .018(4) .007(5) O3B .128(6) .070(5) .076(5) -.017(5) .020(4) -.030(4) O4B .070(5) .052(4) .076(5) .004(3) .004(3) -.006(4) C1B .042(6) .083(8) .047(6) .004(5) -.008(5) .003(5) C2B .054(7) .097(8) .047(6) -.014(6) .005(5) -.011(5) C3B .053(6) .058(7) .057(6) -.009(5) .007(5) -.003(5) C4B .035(5) .043(5) .031(5) -.006(4) -.001(4) -.005(4) C5B .033(5) .041(5) .043(5) .003(4) .005(4) .008(4) C6B .048(6) .044(6) .062(6) .006(5) .011(5) .001(5) C7B .050(6) .064(7) .039(5) -.010(5) .013(4) -.010(5) C8B .060(6) .052(6) .046(6) -.002(5) -.010(5) .011(5) C9B .040(5) .048(7) .048(5) .008(4) -.008(4) -.006(5) C10B .048(6) .082(8) .069(7) .022(6) .002(5) -.023(6) C11B .023(5) .166(13) .066(7) .037(7) .002(5) -.032(8) C12B .042(6) .123(10) .068(7) .003(7) .011(5) .005(7) C13B .038(5) .064(7) .045(5) .008(5) -.005(4) -.001(5) C14B .069(7) .093(8) .043(5) -.022(6) .015(5) .007(5) C15B .053(6) .047(6) .054(6) .001(4) -.006(5) -.008(5) 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 Cr1A C2A . 1.824(9) y Cr1A C3A . 1.833(9) y Cr1A C1A . 1.834(10) y Cr1A C7A . 2.189(7) y Cr1A C6A . 2.192(8) y Cr1A C5A . 2.198(8) y Cr1A C8A . 2.209(8) y Cr1A C4A . 2.285(8) y Cr1A C9A . 2.334(8) y O1A C1A . 1.141(9) y O2A C2A . 1.152(9) y O3A C3A . 1.149(9) y O4A C15A . 1.429(8) y O4A H4A . .8200 n C4A C5A . 1.399(10) n C4A C9A . 1.418(10) n C4A C13A . 1.419(10) n C5A C6A . 1.377(10) n C5A C15A . 1.536(11) n C6A C7A . 1.434(11) n C6A H6A . .9300 n C7A C8A . 1.353(10) n C7A H7A . .9300 n C8A C9A . 1.413(10) n C8A H8A . .9300 n C9A C10A . 1.436(10) n C10A C11A . 1.354(11) n C10A H10A . .9300 n C11A C12A . 1.433(11) n C11A H11A . .9300 n C12A C13A . 1.355(11) n C12A H12A . .9300 n C13A C14A . 1.502(10) n C14A C15A . 1.552(10) n C14A H14A . .9700 n C14A H14B . .9700 n C15A H15A . .9800 n Cr1B C1B . 1.822(9) n Cr1B C2B . 1.840(10) n Cr1B C3B . 1.847(10) n Cr1B C7B . 2.210(8) n Cr1B C5B . 2.211(8) n Cr1B C8B . 2.227(8) n Cr1B C6B . 2.237(8) n Cr1B C4B . 2.261(7) n Cr1B C9B . 2.318(8) n O1B C1B . 1.152(9) n O2B C2B . 1.153(9) n O3B C3B . 1.145(9) n O4B C15B . 1.417(8) n O4B H4B . .8200 n C4B C13B . 1.403(11) n C4B C5B . 1.415(10) n C4B C9B . 1.427(10) n C5B C6B . 1.403(10) n C5B C15B . 1.494(10) n C6B C7B . 1.385(10) n C6B H6B . .9300 n C7B C8B . 1.414(11) n C7B H7B . .9300 n C8B C9B . 1.420(11) n C8B H8B . .9300 n C9B C10B . 1.429(11) n C10B C11B . 1.366(13) n C10B H10B . .9300 n C11B C12B . 1.396(14) n C11B H11B . .9300 n C12B C13B . 1.355(12) n C12B H12B . .9300 n C13B C14B . 1.506(11) n C14B C15B . 1.554(10) n C14B H14C . .9700 n C14B H14D . .9700 n C15B H15B . .9800 n