#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011877.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_2011877 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 385 _journal_page_last 387 _publ_section_title ; Pentacarbonyl(4-phenylpyridine)tungsten(0) and pentacarbonyl(2-phenylpyridine)chromium(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 'Creaven, Bernadette S.' 'Howie, R. Alan' 'Long, Conor' _chemical_formula_moiety 'C16 H9 Cr N O5' _chemical_formula_sum 'C16 H9 Cr N O5' _chemical_formula_iupac '[Cr (C O)5 (C11 H9 N)]' _chemical_formula_weight 347.24 _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 6.223(4) _cell_length_b 13.635(12) _cell_length_c 18.170(9) _cell_angle_alpha 90 _cell_angle_beta 92.60(5) _cell_angle_gamma 90 _cell_volume 1540.1(18) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.498 _diffrn_ambient_temperature 298(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 .67728(13) .21822(6) .96565(4) .0392(2) Uani d . 1 . . Cr C1 .5272(9) .2078(4) 1.0490(3) .0488(13) Uani d . 1 . . C O1 .4331(7) .2049(3) 1.1016(2) .0712(12) Uani d . 1 . . O C2 .4348(9) .2972(4) .9328(3) .0435(13) Uani d . 1 . . C O2 .2820(6) .3408(3) .9239(2) .0680(12) Uani d . 1 . . O C3 .8235(9) .3279(4) 1.0083(3) .0458(13) Uani d . 1 . . C O3 .9039(7) .3901(3) 1.0406(2) .0767(13) Uani d . 1 . . O C4 .8868(10) .1397(4) 1.0162(3) .0539(15) Uani d . 1 . . C O4 .9978(7) .0937(3) 1.0533(2) .0823(14) Uani d . 1 . . O C5 .5366(9) .1024(4) .9290(3) .0466(13) Uani d . 1 . . C O5 .4529(7) .0328(3) .9104(2) .0744(13) Uani d . 1 . . O N .8517(6) .2258(3) .86214(18) .0366(9) Uani d . 1 . . N C6 .9806(8) .1488(4) .8489(3) .0474(13) Uani d . 1 . . C H6 .9952 .1009 .8852 .057 Uiso calc R 1 . . H C7 1.0911(9) .1358(4) .7866(3) .0554(15) Uani d . 1 . . C H7 1.1795 .0815 .7812 .066 Uiso calc R 1 . . H C8 1.0679(10) .2052(4) .7320(3) .0638(16) Uani d . 1 . . C H8 1.1382 .1982 .6882 .077 Uiso calc R 1 . . H C9 .9393(9) .2851(4) .7432(3) .0529(14) Uani d . 1 . . C H9 .9237 .3335 .7072 .063 Uiso calc R 1 . . H C10 .8331(7) .2935(3) .8081(2) .0369(11) Uani d . 1 . . C C11 .6975(8) .3824(3) .8168(2) .0388(11) Uani d . 1 . . C C12 .5166(9) .3941(4) .7709(3) .0548(15) Uani d . 1 . . C H12 .4799 .3462 .7361 .066 Uiso calc R 1 . . H C13 .3905(10) .4761(5) .7762(3) .0693(18) Uani d . 1 . . C H13 .2682 .4830 .7453 .083 Uiso calc R 1 . . H C14 .4426(10) .5478(4) .8265(3) .0611(16) Uani d . 1 . . C H14 .3558 .6029 .8303 .073 Uiso calc R 1 . . H C15 .6250(10) .5374(4) .8716(3) .0560(15) Uani d . 1 . . C H15 .6617 .5858 .9059 .067 Uiso calc R 1 . . H C16 .7531(8) .4561(3) .8661(2) .0425(12) Uani d . 1 . . C H16 .8781 .4506 .8959 .051 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 .0399(5) .0402(4) .0374(4) -.0021(4) .0022(3) -.0002(4) C1 .057(4) .047(3) .043(3) .002(3) .007(3) .002(3) O1 .087(3) .073(3) .056(2) .001(3) .028(2) .003(2) C2 .036(3) .050(3) .044(3) -.016(3) .001(2) .004(2) O2 .038(2) .078(3) .088(3) .012(2) .009(2) .013(2) C3 .045(3) .055(3) .038(3) -.001(3) .004(3) -.001(2) O3 .079(3) .081(3) .070(3) -.030(3) .003(2) -.023(2) C4 .057(4) .049(3) .055(3) .004(3) -.004(3) .003(3) O4 .070(3) .085(3) .089(3) .018(3) -.025(3) .012(3) C5 .051(4) .045(3) .044(3) .001(3) -.005(3) .002(2) O5 .084(3) .050(2) .087(3) -.018(2) -.014(3) -.007(2) N .035(2) .039(2) .0358(19) -.003(2) .0029(17) -.0062(19) C6 .044(4) .040(3) .059(3) .002(3) .007(3) -.001(3) C7 .045(4) .058(4) .064(3) .011(3) .013(3) -.013(3) C8 .062(4) .073(4) .058(3) .002(4) .024(3) -.020(3) C9 .062(4) .056(3) .043(3) -.005(3) .018(3) -.004(3) C10 .028(3) .046(3) .037(2) -.011(2) .001(2) -.006(2) C11 .044(3) .037(3) .035(2) -.001(3) .003(2) .003(2) C12 .052(4) .062(4) .050(3) -.001(3) .000(3) -.003(3) C13 .061(5) .084(5) .061(4) .014(4) -.015(3) .010(3) C14 .056(4) .058(4) .071(4) .016(3) .014(3) .019(3) C15 .066(4) .043(3) .060(3) .000(3) .017(3) .001(3) C16 .046(3) .040(3) .041(3) -.007(3) -.001(2) .004(2) 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 C1 . 1.821(5) yes Cr C4 . 1.892(6) yes Cr C3 . 1.897(6) yes Cr C5 . 1.910(6) yes Cr C2 . 1.926(6) yes Cr N . 2.216(4) yes C1 O1 . 1.143(5) ? C2 O2 . 1.127(6) ? C3 O3 . 1.135(5) ? C4 O4 . 1.133(6) ? C5 O5 . 1.128(5) ? N C10 . 1.349(5) ? N C6 . 1.349(6) ? C6 C7 . 1.362(6) ? C6 H6 . .9300 ? C7 C8 . 1.374(7) ? C7 H7 . .9300 ? C8 C9 . 1.372(7) ? C8 H8 . .9300 ? C9 C10 . 1.383(6) ? C9 H9 . .9300 ? C10 C11 . 1.489(6) ? C11 C12 . 1.380(7) ? C11 C16 . 1.380(6) ? C12 C13 . 1.372(7) ? C12 H12 . .9300 ? C13 C14 . 1.366(7) ? C13 H13 . .9300 ? C14 C15 . 1.376(7) ? C14 H14 . .9300 ? C15 C16 . 1.371(6) ? C15 H15 . .9300 ? C16 H16 . .9300 ? _cod_database_code 2011877