#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011351.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_2011351 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e390 _journal_page_last e391 _publ_section_title ; [N-(Benzylidene)aniline-N]pentacarbonylchromium(0) ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Nieger, Martin' 'Liptau, Patrick' 'D\"otz, Karl Heinz' _chemical_formula_sum 'C18 H11 Cr N O5' _chemical_formula_iupac '[Cr (C13 H11 N) (C O)5]' _chemical_formula_weight 373.28 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.0959(12) _cell_length_b 15.3703(13) _cell_length_c 8.7107(3) _cell_angle_alpha 90.00 _cell_angle_beta 108.860(4) _cell_angle_gamma 90.00 _cell_volume 1659.2(2) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _exptl_crystal_density_diffrn 1.494 _diffrn_ambient_temperature 123(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 Cr1 .26075(3) .51730(2) .20486(4) .02347(14) Uani d . 1 . . Cr C1A .31017(19) .56995(16) .0520(3) .0275(6) Uani d . 1 . . C O1A .33872(14) .60215(12) -.04711(19) .0363(4) Uani d . 1 . . O C1B .31374(19) .61610(17) .3441(3) .0272(5) Uani d . 1 . . C O1B .34797(14) .67693(12) .4169(2) .0384(4) Uani d . 1 . . O C1C .21360(19) .42178(16) .0615(3) .0274(5) Uani d . 1 . . C O1C .18805(14) .36585(12) -.0295(2) .0396(5) Uani d . 1 . . O C1D .3982(2) .45997(17) .2901(3) .0293(6) Uani d . 1 . . C O1D .47978(15) .42661(12) .3286(2) .0422(5) Uani d . 1 . . O C1E .1265(2) .57310(15) .1034(3) .0264(5) Uani d . 1 . . C O1E .04637(14) .60532(11) .03171(19) .0334(4) Uani d . 1 . . O N1 .19776(15) .45218(12) .3757(2) .0230(4) Uani d . 1 . . N C2 .09665(19) .44541(15) .3571(3) .0245(5) Uani d . 1 . . C H2 .0525 .4809 .2722 .029 Uiso calc R 1 . . H C11 .27539(18) .40587(15) .5063(2) .0231(5) Uani d . 1 . . C C12 .3059(2) .32183(15) .4811(3) .0286(6) Uani d . 1 . . C H12 .2738 .2939 .3796 .034 Uiso calc R 1 . . H C13 .3831(2) .27921(16) .6051(3) .0318(6) Uani d . 1 . . C H13 .4039 .2216 .5886 .038 Uiso calc R 1 . . H C14 .4304(2) .31980(17) .7527(3) .0318(6) Uani d . 1 . . C H14 .4835 .2903 .8374 .038 Uiso calc R 1 . . H C15 .39993(19) .40386(17) .7767(3) .0306(6) Uani d . 1 . . C H15 .4319 .4317 .8783 .037 Uiso calc R 1 . . H C16 .32329(19) .44733(16) .6532(3) .0270(5) Uani d . 1 . . C H16 .3036 .5053 .6691 .032 Uiso calc R 1 . . H C21 .03489(18) .39427(14) .4396(2) .0228(5) Uani d . 1 . . C C22 -.07604(19) .39020(15) .3589(3) .0259(5) Uani d . 1 . . C H22 -.1059 .4220 .2611 .031 Uiso calc R 1 . . H C23 -.1436(2) .34075(16) .4183(3) .0285(6) Uani d . 1 . . C H23 -.2187 .3381 .3608 .034 Uiso calc R 1 . . H C24 -.1005(2) .29531(15) .5618(3) .0278(5) Uani d . 1 . . C H24 -.1460 .2606 .6025 .033 Uiso calc R 1 . . H C25 .0081(2) .30037(16) .6457(3) .0291(6) Uani d . 1 . . C H25 .0366 .2703 .7458 .035 Uiso calc R 1 . . H C26 .0765(2) .34849(15) .5866(3) .0278(5) Uani d . 1 . . C H26 .1515 .3506 .6452 .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 Cr1 .0253(2) .0215(2) .0231(2) -.00141(16) .00705(16) .00132(15) C1A .0277(14) .0255(14) .0262(12) .0006(10) .0043(11) -.0026(10) O1A .0393(11) .0416(11) .0295(9) -.0047(9) .0130(8) .0055(8) C1B .0257(13) .0295(15) .0277(12) .0019(11) .0107(10) .0045(11) O1B .0375(11) .0308(11) .0459(10) -.0065(9) .0119(8) -.0113(9) C1C .0229(13) .0318(15) .0280(12) .0033(11) .0087(10) .0048(11) O1C .0385(11) .0363(11) .0395(10) .0015(8) .0066(8) -.0123(9) C1D .0320(15) .0277(14) .0283(12) -.0074(12) .0099(11) .0032(10) O1D .0279(11) .0381(12) .0580(12) .0029(9) .0102(9) .0127(9) C1E .0330(15) .0229(13) .0247(11) -.0047(11) .0114(11) .0008(10) O1E .0324(10) .0302(10) .0357(9) .0038(8) .0085(8) .0061(8) N1 .0265(12) .0203(10) .0214(9) -.0005(8) .0066(8) -.0003(8) C2 .0289(14) .0208(13) .0224(11) .0005(10) .0065(10) .0003(9) C11 .0248(13) .0207(13) .0251(11) -.0029(10) .0097(10) .0029(9) C12 .0370(15) .0239(14) .0257(11) -.0031(11) .0111(11) -.0002(10) C13 .0365(15) .0229(14) .0396(14) .0045(11) .0172(12) .0058(11) C14 .0280(14) .0360(16) .0309(13) .0014(11) .0087(11) .0128(11) C15 .0281(14) .0343(16) .0267(12) -.0058(11) .0053(10) -.0006(11) C16 .0284(14) .0239(13) .0289(12) -.0031(10) .0094(10) .0008(10) C21 .0297(13) .0166(12) .0226(11) .0000(10) .0090(10) -.0026(9) C22 .0317(14) .0224(13) .0237(11) .0024(10) .0089(10) .0002(10) C23 .0268(14) .0284(14) .0300(12) .0000(11) .0087(10) -.0029(10) C24 .0338(15) .0202(13) .0342(12) -.0027(10) .0174(11) -.0013(10) C25 .0340(15) .0254(14) .0281(12) .0006(11) .0103(11) .0057(10) C26 .0298(14) .0264(14) .0261(11) -.0020(10) .0075(10) -.0020(10) 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 Cr1 C1A . 1.845(2) ? Cr1 C1C . 1.897(3) ? Cr1 C1E . 1.899(3) ? Cr1 C1D . 1.925(3) ? Cr1 C1B . 1.927(3) ? Cr1 N1 . 2.1659(18) ? C1A O1A . 1.157(3) ? C1B O1B . 1.137(3) ? C1C O1C . 1.144(3) ? C1D O1D . 1.133(3) ? C1E O1E . 1.145(3) ? N1 C2 . 1.285(3) ? N1 C11 . 1.444(3) ? C2 C21 . 1.471(3) ? C11 C16 . 1.385(3) ? C11 C12 . 1.390(3) ? C12 C13 . 1.383(3) ? C13 C14 . 1.383(3) ? C14 C15 . 1.388(4) ? C15 C16 . 1.383(3) ? C21 C22 . 1.396(3) ? C21 C26 . 1.407(3) ? C22 C23 . 1.387(3) ? C23 C24 . 1.384(3) ? C24 C25 . 1.375(3) ? C25 C26 . 1.383(3) ? _cod_database_code 2011351