#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012078.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_2012078 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 796 _journal_page_last 798 _publ_section_title ; Two atropisomers of tricarbonyl[\h-7-chloro-3-(3'chloro-2'methylphenyl)-2,4,8- trimethyl-1,2,3,4-tetrahydro-2,4-dibora-1,3-diazanaphthalene]chromium(0) ; loop_ _publ_author_name 'Abouhamza, Bahija' 'Ait Ali, Mustapha' 'Allaoud, Sma\"il' 'Blacque, Olivier' 'Frange, Bernard' 'Karim, Abdallah' _chemical_formula_moiety 'C19 H18 B2 Cl2 Cr N2 O3' _chemical_formula_sum 'C19 H18 B2 Cl2 Cr N2 O3' _chemical_formula_iupac '[Cr(C16 H18 B2 Cl2 N2 )(CO)3 ]' _chemical_formula_weight 466.87 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.7500(10) _cell_length_b 10.8390(10) _cell_length_c 14.8580(10) _cell_angle_alpha 80.537(2) _cell_angle_beta 88.7170(10) _cell_angle_gamma 73.409(2) _cell_volume 1027.30(10) _cell_formula_units_Z 2 _cell_measurement_temperature 110(2) _exptl_crystal_density_diffrn 1.509 _diffrn_ambient_temperature 110(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 Cr .19443(5) .77226(3) .80295(2) .01325(12) Uani d . 1 . . Cr Cl1 .25571(8) 1.03245(5) .90972(4) .02377(15) Uani d . 1 . . Cl Cl2 .69033(10) .04950(5) .61866(4) .03138(16) Uani d . 1 . . Cl O1 .1681(2) .53207(14) .92740(10) .0266(4) Uani d . 1 . . O O2 -.0511(2) .71298(15) .65823(9) .0243(4) Uani d . 1 . . O O3 -.2007(3) .93433(17) .87190(10) .0314(4) Uani d . 1 . . O N1 .6726(3) .56855(16) .86375(10) .0157(4) Uani d . 1 . . N H1 .7022 .5544 .9212 .020 Uiso calc R 1 . . H N2 .6974(2) .48464(15) .71954(10) .0148(4) Uani d . 1 . . N B1 .5712(3) .6061(2) .67439(14) .0147(5) Uani d . 1 . . B B2 .7581(4) .4640(2) .81548(16) .0164(5) Uani d . 1 . . B C1 .1744(3) .62473(19) .87814(13) .0171(4) Uani d . 1 . . C C2 .0410(3) .7362(2) .71372(13) .0186(4) Uani d . 1 . . C C3 -.0476(3) .8697(2) .84611(13) .0180(4) Uani d . 1 . . C C4 .4611(3) .78523(18) .88672(13) .0137(4) Uani d . 1 . . C C5 .3478(3) .90996(19) .84507(12) .0157(4) Uani d . 1 . . C C6 .3046(3) .94381(18) .74964(13) .0167(4) Uani d . 1 . . C H6 .2309 1.0281 .7236 .022 Uiso calc R 1 . . H C7 .3776(3) .84505(19) .69576(13) .0161(4) Uani d . 1 . . C H7 .3448 .8646 .6336 .021 Uiso calc R 1 . . H C8 .4983(3) .71770(18) .73241(13) .0142(4) Uani d . 1 . . C C9 .5473(3) .69042(19) .82821(14) .0172(4) Uani d . 1 . . C C10 .5095(3) .74995(19) .98767(13) .0209(5) Uani d . 1 . . C H10A .4146 .8120 1.0189 .027 Uiso calc R 1 . . H H10B .6483 .7512 .9992 .027 Uiso calc R 1 . . H H10C .4966 .6642 1.0093 .027 Uiso calc R 1 . . H C11 .4991(3) .6315(2) .57045(12) .0212(5) Uani d . 1 . . C H11A .3614 .6239 .5666 .028 Uiso calc R 1 . . H H11B .5914 .5684 .5391 .028 Uiso calc R 1 . . H H11C .5008 .7177 .5427 .028 Uiso calc R 1 . . H C12 .9143(3) .33451(19) .86375(14) .0215(5) Uani d . 1 . . C H12A .9272 .3382 .9274 .028 Uiso calc R 1 . . H H12B 1.0469 .3242 .8363 .028 Uiso calc R 1 . . H H12C .8647 .2618 .8571 .028 Uiso calc R 1 . . H C13 .7847(3) .38031(19) .66941(13) .0190(5) Uani d . 1 . . C C14 .6992(3) .27649(19) .67270(13) .0172(4) Uani d . 1 . . C C15 .7943(3) .18019(19) .62130(14) .0193(4) Uani d . 1 . . C C16 .9638(3) .18359(19) .56824(12) .0215(5) Uani d . 1 . . C H16 1.0212 .1177 .5343 .028 Uiso calc R 1 . . H C17 1.0468(4) .2876(2) .56650(14) .0253(5) Uani d . 1 . . C H17 1.1616 .2913 .5316 .033 Uiso calc R 1 . . H C18 .9595(3) .3844(2) .61616(14) .0197(4) Uani d . 1 . . C H18 1.0159 .4535 .6148 .026 Uiso calc R 1 . . H C19 .5130(3) .2695(2) .72888(14) .0254(5) Uani d . 1 . . C H19A .5535 .2000 .7799 .033 Uiso calc R 1 . . H H19B .4111 .2533 .6919 .033 Uiso calc R 1 . . H H19C .4556 .3507 .7506 .033 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 Cr .01176(19) .01269(19) .01488(19) -.00304(13) -.00139(13) -.00167(13) Cl1 .0246(3) .0154(3) .0307(3) -.0003(2) -.0029(2) -.0111(2) Cl2 .0426(4) .0196(3) .0359(3) -.0131(3) -.0026(3) -.0080(2) O1 .0304(10) .0231(8) .0257(8) -.0133(7) -.0036(6) .0082(7) O2 .0222(9) .0361(10) .0192(8) -.0128(7) -.0024(6) -.0089(7) O3 .0217(9) .0430(10) .0335(9) -.0084(8) .0070(7) -.0203(8) N1 .0192(10) .0124(8) .0118(8) .0034(7) -.0039(6) -.0047(6) N2 .0136(9) .0147(8) .0191(9) -.0065(6) .0069(7) -.0075(7) B1 .0067(12) .0247(13) .0138(11) -.0081(10) -.0010(9) .0003(9) B2 .0124(12) .0166(12) .0194(12) -.0028(9) -.0009(9) -.0030(8) C1 .0111(10) .0217(11) .0186(10) -.0039(8) -.0029(7) -.0049(9) C2 .0158(11) .0183(12) .0205(12) -.0063(8) .0036(9) .0024(9) C3 .0177(12) .0271(11) .0129(10) -.0123(9) .0003(8) -.0034(8) C4 .0130(10) .0134(10) .0156(10) -.0065(8) -.0004(7) -.0003(8) C5 .0176(11) .0153(10) .0177(10) -.0088(8) -.0010(8) -.0049(8) C6 .0123(10) .0092(9) .0260(11) -.0023(8) -.0028(8) .0036(8) C7 .0164(11) .0161(10) .0153(10) -.0071(8) .0008(8) .0031(8) C8 .0108(11) .0157(10) .0166(10) -.0049(8) .0013(7) -.0019(7) C9 .0140(11) .0112(9) .0260(11) -.0043(8) -.0027(8) -.0001(8) C10 .0184(12) .0180(11) .0257(11) -.0012(9) -.0034(9) -.0082(8) C11 .0174(11) .0269(12) .0195(11) -.0054(9) .0030(8) -.0063(8) C12 .0185(12) .0191(11) .0254(11) -.0021(9) .0006(8) -.0052(8) C13 .0179(12) .0167(11) .0191(11) .0005(9) -.0051(8) -.0019(8) C14 .0168(11) .0188(10) .0159(10) -.0044(8) -.0002(7) -.0042(8) C15 .0203(12) .0118(9) .0256(11) -.0042(9) -.0063(8) -.0025(8) C16 .0206(12) .0188(11) .0211(11) .0012(9) -.0012(9) -.0035(8) C17 .0226(12) .0262(13) .0264(11) -.0056(9) .0025(9) -.0050(9) C18 .0129(11) .0221(11) .0253(11) -.0082(9) .0044(8) -.0020(9) C19 .0258(12) .0281(12) .0259(11) -.0100(10) .0078(9) -.0122(9) 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 Cr Cg . 1.732 yes Cr C1 . 1.8310(10) yes Cr C2 . 1.856(2) yes Cr C3 . 1.840(2) yes Cr C4 . 2.261(2) yes Cr C5 . 2.216(2) yes Cr C6 . 2.218(2) yes Cr C7 . 2.178(2) yes Cr C8 . 2.252(2) yes Cr C9 . 2.308(2) yes Cl1 C5 . 1.730(2) ? Cl2 C15 . 1.757(2) ? O1 C1 . 1.152(2) yes O2 C2 . 1.145(2) yes O3 C3 . 1.168(3) yes N1 C9 . 1.375(3) ? N1 B2 . 1.417(3) ? N1 H1 . .8600 ? N2 B1 . 1.416(3) ? N2 B2 . 1.456(3) ? N2 C13 . 1.434(2) ? B1 C8 . 1.559(3) ? B1 C11 . 1.586(3) ? B2 C12 . 1.566(3) ? C4 C5 . 1.397(3) ? C4 C9 . 1.442(3) ? C4 C10 . 1.505(3) ? C5 C6 . 1.420(3) ? C6 C7 . 1.412(3) ? C6 H6 . .9300 ? C7 C8 . 1.413(3) ? C7 H7 . .9300 ? C8 C9 . 1.432(3) ? C10 H10A . .9600 ? C10 H10B . .9600 ? C10 H10C . .9600 ? C11 H11A . .9600 ? C11 H11B . .9600 ? C11 H11C . .9600 ? C12 H12A . .9600 ? C12 H12B . .9600 ? C12 H12C . .9600 ? C13 C14 . 1.398(3) ? C13 C18 . 1.413(3) ? C14 C15 . 1.394(3) ? C14 C19 . 1.506(3) ? C15 C16 . 1.380(3) ? C16 C17 . 1.391(3) ? C16 H16 . .9300 ? C17 C18 . 1.369(3) ? C17 H17 . .9300 ? C18 H18 . .9300 ? C19 H19A . .9600 ? C19 H19B . .9600 ? C19 H19C . .9600 ? _cod_database_code 2012078