#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012079.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_2012079 _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 monoclinic _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 25.6660(10) _cell_length_b 7.0290(3) _cell_length_c 25.3660(10) _cell_angle_alpha 90.00 _cell_angle_beta 112.907(2) _cell_angle_gamma 90.00 _cell_volume 4215.3(3) _cell_formula_units_Z 8 _cell_measurement_temperature 110(2) _exptl_crystal_density_diffrn 1.471 _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 .159710(10) .61763(4) .545690(10) .01566(9) Uani d . 1 . . Cr Cl1 .18305(2) .49397(7) .42016(2) .02542(12) Uani d . 1 . . Cl Cl2 .12059(3) -.13299(9) .82257(2) .04168(16) Uani d . 1 . . Cl O1 .05435(6) .7359(2) .56081(6) .0273(3) Uani d . 1 . . O O2 .23077(6) .8791(2) .64016(6) .0324(4) Uani d . 1 . . O O3 .14402(6) .9424(2) .46444(6) .0274(3) Uani d . 1 . . O N1 .07183(6) .2525(2) .53916(7) .0190(3) Uani d . 1 . . N H1 .0440 .2309 .5072 .025 Uiso calc R 1 . . H N2 .10905(7) .2546(2) .64409(7) .0203(3) Uani d . 1 . . N B1 .16408(9) .3097(3) .64727(10) .0221(4) Uani d . 1 . . B B2 .06273(9) .2176(3) .59043(9) .0196(4) Uani d . 1 . . B C1 .09554(8) .6936(3) .55508(8) .0201(4) Uani d . 1 . . C C2 .20347(8) .7779(3) .60418(8) .0228(4) Uani d . 1 . . C C3 .15051(8) .8173(3) .49589(8) .0198(4) Uani d . 1 . . C C4 .12308(8) .3752(2) .48286(8) .0172(4) Uani d . 1 . . C C5 .17631(8) .4314(3) .48353(8) .0198(4) Uani d . 1 . . C C6 .22573(8) .4365(3) .53374(9) .0222(4) Uani d . 1 . . C H6 .2603 .4688 .5324 .029 Uiso calc R 1 . . H C7 .22181(8) .3920(3) .58578(9) .0214(4) Uani d . 1 . . C H7 .2541 .4000 .6193 .028 Uiso calc R 1 . . H C8 .16988(8) .3347(3) .58902(8) .0192(4) Uani d . 1 . . C C9 .12162(8) .3179(3) .53634(8) .0171(4) Uani d . 1 . . C C10 .07113(8) .3631(3) .42835(8) .0213(4) Uani d . 1 . . C H10A .0758 .4432 .3998 .028 Uiso calc R 1 . . H H10B .0388 .4044 .4354 .028 Uiso calc R 1 . . H H10C .0657 .2339 .4150 .028 Uiso calc R 1 . . H C11 .21547(9) .3445(3) .70527(9) .0323(5) Uani d . 1 . . C H11A .2033 .3323 .7364 .042 Uiso calc R 1 . . H H11B .2302 .4701 .7054 .042 Uiso calc R 1 . . H H11C .2445 .2524 .7096 .042 Uiso calc R 1 . . H C12 .00362(8) .1457(3) .58697(9) .0227(4) Uani d . 1 . . C H12A -.0159 .2479 .5967 .029 Uiso calc R 1 . . H H12B .0089 .0425 .6133 .029 Uiso calc R 1 . . H H12C -.0184 .1028 .5488 .029 Uiso calc R 1 . . H C13 .09947(8) .2404(3) .69667(8) .0229(4) Uani d . 1 . . C C14 .11202(8) .0696(3) .72774(8) .0229(4) Uani d . 1 . . C C15 .10410(9) .0701(3) .77931(9) .0293(5) Uani d . 1 . . C C16 .08446(11) .2264(4) .79902(10) .0379(6) Uani d . 1 . . C H16 .0799 .2211 .8336 .049 Uiso calc R 1 . . H C17 .07171(12) .3900(4) .76680(11) .0427(6) Uani d . 1 . . C H17 .0582 .4959 .7794 .056 Uiso calc R 1 . . H C18 .07903(11) .3972(3) .71539(10) .0342(5) Uani d . 1 . . C H18 .0702 .5078 .6935 .045 Uiso calc R 1 . . H C19 .13296(9) -.0997(3) .70590(9) .0277(4) Uani d . 1 . . C H19A .1050 -.1372 .6695 .036 Uiso calc R 1 . . H H19B .1398 -.2029 .7326 .036 Uiso calc R 1 . . H H19C .1675 -.0674 .7017 .036 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 .01483(15) .01615(15) .01782(16) -.00094(11) .00833(12) .00003(11) Cl1 .0307(3) .0275(2) .0261(3) -.0019(2) .0198(2) -.0009(2) Cl2 .0513(4) .0483(4) .0257(3) -.0093(3) .0153(3) .0114(2) O1 .0197(7) .0348(8) .0307(8) .0015(6) .0135(6) -.0044(6) O2 .0321(8) .0402(9) .0258(8) -.0135(7) .0124(7) -.0116(7) O3 .0299(8) .0223(7) .0333(8) .0020(6) .0160(7) .0080(6) N1 .0167(7) .0207(8) .0187(8) -.0033(6) .0059(6) .0013(6) N2 .0229(8) .0204(8) .0187(8) -.0035(6) .0093(7) .0015(6) B1 .0235(11) .0188(10) .0228(11) -.0011(8) .0077(9) .0036(9) B2 .0210(10) .0158(10) .0228(11) -.0002(8) .0095(9) .0016(8) C1 .0225(9) .0190(9) .0180(9) -.0039(7) .0068(7) -.0015(7) C2 .0213(9) .0276(10) .0240(10) -.0005(8) .0136(8) .0037(9) C3 .0179(9) .0208(9) .0243(10) -.0018(7) .0121(8) -.0043(8) C4 .0194(9) .0129(8) .0209(9) .0015(7) .0097(7) .0008(7) C5 .0246(9) .0160(9) .0241(10) .0015(7) .0153(8) -.0011(7) C6 .0184(9) .0199(9) .0315(11) .0022(7) .0132(8) .0005(8) C7 .0161(9) .0206(9) .0258(10) .0028(7) .0062(8) .0037(8) C8 .0179(9) .0164(9) .0223(10) .0004(7) .0068(7) .0035(7) C9 .0179(9) .0131(8) .0218(9) -.0001(7) .0094(7) .0000(7) C10 .0233(9) .0221(10) .0190(10) -.0024(8) .0087(8) -.0005(8) C11 .0296(11) .0396(13) .0239(11) -.0098(10) .0061(9) .0038(9) C12 .0219(9) .0230(10) .0245(10) -.0012(8) .0106(8) .0020(8) C13 .0247(9) .0255(10) .0194(10) -.0073(8) .0095(8) -.0027(8) C14 .0217(9) .0273(10) .0187(9) -.0074(8) .0069(8) -.0004(8) C15 .0324(11) .0346(12) .0209(10) -.0124(9) .0104(9) .0008(9) C16 .0502(14) .0446(14) .0272(12) -.0153(12) .0242(11) -.0103(10) C17 .0613(17) .0345(13) .0454(15) -.0078(12) .0351(13) -.0138(11) C18 .0475(14) .0248(11) .0358(13) -.0042(10) .0221(11) -.0013(9) C19 .0317(11) .0286(11) .0226(10) .0026(9) .0105(9) .0051(8) 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 . 1.738 yes Cr C1 . 1.833(2) yes Cr C2 . 1.853(2) yes Cr C3 . 1.841(2) yes Cr C4 . 2.272(2) yes Cr C5 . 2.214(2) yes Cr C6 . 2.232(2) yes Cr C7 . 2.197(2) yes Cr C8 . 2.238(2) yes Cr C9 . 2.296(2) yes Cl1 C5 . 1.739(2) ? Cl2 C15 . 1.749(2) ? O1 C1 . 1.161(2) ? O2 C2 . 1.154(2) ? O3 C3 . 1.155(2) ? N1 C9 . 1.386(2) ? N1 B2 . 1.429(3) ? N1 H1 . .8600 ? N2 B1 . 1.436(3) ? N2 B2 . 1.440(3) ? N2 C13 . 1.451(2) ? B1 C8 . 1.552(3) ? B1 C11 . 1.566(3) ? B2 C12 . 1.569(3) ? C4 C5 . 1.416(3) ? C4 C9 . 1.429(2) ? C4 C10 . 1.504(3) ? C5 C6 . 1.405(3) ? C6 C7 . 1.398(3) ? C6 H6 . .9300 ? C7 C8 . 1.425(3) ? C7 H7 . .9300 ? C8 C9 . 1.430(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 C18 . 1.382(3) ? C13 C14 . 1.403(3) ? C14 C15 . 1.400(3) ? C14 C19 . 1.498(3) ? C15 C16 . 1.381(3) ? C16 C17 . 1.374(4) ? C16 H16 . .9300 ? C17 C18 . 1.389(3) ? C17 H17 . .9300 ? C18 H18 . .9300 ? C19 H19A . .9600 ? C19 H19B . .9600 ? C19 H19C . .9600 ?