#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/13/2011378.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_2011378 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e383 _journal_page_last e384 _publ_section_title ; Redetermination of hexacarbonyl(\h^5^-cyclopentadienyl)bis(\m~3~-selenido)diiron(II)cobalt(II) ; _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name 'Virovets, Alexander V.' 'Konchenko, Sergey N.' _chemical_name_common none _chemical_formula_sum 'C11 H5 Co Fe2 O6 Se2' _chemical_formula_structural 'Fe2 (Co (C5 H5)) Se2 (C O)6' _chemical_formula_iupac '[Co Fe2 Se2 (C5 H5) (CO)6]' _chemical_formula_weight 561.70 _symmetry_cell_setting monoclinic 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 34.992(4) _cell_length_b 6.6249(6) _cell_length_c 14.651(2) _cell_angle_alpha 90.00 _cell_angle_beta 111.751(9) _cell_angle_gamma 90.00 _cell_volume 3154.6(6) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.365 _diffrn_ambient_temperature 293(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 Se1 .36522(2) .46957(13) .26378(7) .0571(3) Uani d . 1 . . Se Se2 .38477(2) .03782(13) .21130(6) .0536(3) Uani d . 1 . . Se Fe1 .42834(3) .31257(19) .28455(9) .0547(4) Uani d . 1 . . Fe Fe2 .32176(3) .21218(18) .16993(9) .0535(4) Uani d . 1 . . Fe Co1 .37387(3) .16751(16) .34428(8) .0497(3) Uani d . 1 . . Co C1CP .3942(3) -.0546(16) .4470(6) .080(3) Uani d . 1 . . C H1CP .4111 -.1615 .4450 .080 Uiso calc R 1 . . H C2CP .4074(3) .1320(17) .4925(6) .074(3) Uani d . 1 . . C H2CP .4345 .1715 .5261 .074 Uiso calc R 1 . . H C3CP .3720(3) .2488(15) .4781(6) .071(3) Uani d . 1 . . C H3CP .3714 .3805 .4995 .071 Uiso calc R 1 . . H C4CP .3383(3) .1309(17) .4259(6) .075(3) Uani d . 1 . . C H4CP .3110 .1700 .4078 .075 Uiso calc R 1 . . H C5CP .3514(4) -.0521(15) .4053(7) .079(3) Uani d . 1 . . C H5CP .3346 -.1562 .3697 .079 Uiso calc R 1 . . H C11 .4543(3) .5102(14) .3704(7) .066(3) Uani d . 1 . . C O11 .4704(2) .6341(10) .4234(5) .099(3) Uani d . 1 . . O C12 .4702(3) .1396(13) .3360(7) .065(3) Uani d . 1 . . C O12 .49759(18) .0334(10) .3689(6) .114(3) Uani d . 1 . . O C13 .4397(3) .3972(14) .1843(8) .072(3) Uani d . 1 . . C O13 .4477(2) .4501(12) .1198(5) .105(3) Uani d . 1 . . O C21 .2961(3) -.0267(15) .1335(7) .068(3) Uani d . 1 . . C O21 .2804(2) -.1784(10) .1096(5) .095(2) Uani d . 1 . . O C22 .3106(3) .3185(14) .0535(6) .063(3) Uani d . 1 . . C O22 .30208(19) .3936(10) -.0225(5) .087(2) Uani d . 1 . . O C23 .2808(3) .3230(14) .1959(6) .069(3) Uani d . 1 . . C O23 .25415(19) .3949(10) .2146(5) .098(3) Uani d . 1 . . O 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 Se1 .0448(6) .0457(6) .0756(6) .0039(5) .0164(5) -.0018(5) Se2 .0463(5) .0540(6) .0605(6) .0049(5) .0197(5) -.0054(5) Fe1 .0399(7) .0547(9) .0666(9) .0028(7) .0165(6) .0060(7) Fe2 .0403(7) .0562(9) .0591(8) .0017(7) .0129(6) -.0025(7) Co1 .0455(7) .0493(7) .0536(7) .0006(6) .0175(6) -.0033(6) C1CP .097(9) .070(8) .069(7) .027(7) .025(7) .008(6) C2CP .061(7) .103(9) .049(6) .008(7) .010(5) .008(6) C3CP .071(7) .081(7) .058(6) .006(7) .019(6) -.014(6) C4CP .063(7) .101(9) .065(7) .006(7) .029(6) .008(7) C5CP .106(10) .057(7) .088(8) -.014(7) .053(8) -.004(6) C11 .045(6) .068(8) .076(7) .012(6) .014(5) .013(6) O11 .078(5) .091(6) .110(6) -.016(4) .011(5) -.034(5) C12 .055(6) .055(6) .088(7) -.014(5) .028(6) .001(6) O12 .052(4) .087(6) .183(8) .024(4) .020(5) .046(5) C13 .049(6) .070(7) .105(9) .012(5) .036(6) .019(6) O13 .093(5) .126(7) .112(6) .024(5) .057(5) .034(5) C21 .036(5) .079(8) .077(7) .015(6) .006(5) .007(7) O21 .077(5) .075(5) .116(6) -.024(4) .015(4) -.008(5) C22 .051(6) .075(7) .061(6) .007(5) .020(5) .002(6) O22 .077(5) .091(5) .083(5) .006(4) .017(4) .005(4) C23 .056(6) .057(6) .076(7) -.007(6) .004(5) -.009(5) O23 .064(5) .108(6) .129(6) .020(4) .045(5) -.001(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 Se1 Fe1 . 2.3569(14) yes Se1 Fe2 . 2.3583(15) yes Se1 Co1 . 2.2853(14) yes Se2 Fe1 . 2.3615(15) yes Se2 Fe2 . 2.3605(14) yes Se2 Co1 . 2.2870(13) yes Fe1 Co1 . 2.5610(16) yes Fe1 C11 . 1.810(10) yes Fe1 C12 . 1.792(9) yes Fe1 C13 . 1.750(10) yes Fe2 Co1 . 2.5467(16) yes Fe2 C21 . 1.800(10) yes Fe2 C22 . 1.751(9) yes Fe2 C23 . 1.773(9) yes Co1 C1CP . 2.035(9) yes Co1 C2CP . 2.064(8) yes Co1 C3CP . 2.057(8) yes Co1 C4CP . 2.035(8) yes Co1 C5CP . 2.014(9) yes C1CP C2CP . 1.399(11) no C1CP C5CP . 1.395(11) no C2CP C3CP . 1.409(11) no C3CP C4CP . 1.384(11) no C4CP C5CP . 1.368(11) no C11 O11 . 1.127(9) no C12 O12 . 1.140(9) no C13 O13 . 1.135(9) no C21 O21 . 1.138(10) no C22 O22 . 1.153(8) no C23 O23 . 1.166(9) no _cod_database_code 2011378