#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011594.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_2011594 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1433 _journal_page_last 1434 _Publ_contact_author_phone '531-391-5387' _publ_section_title ; Solvent-free \m-ferrocene-1,1'-diylbis(diphenylphosphine-P)-bis[chlorogold(I)] ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Crespo, Olga' 'Gimeno, M. Concepcion' 'Jones, Peter G.' 'Laguna, Antonio' _chemical_formula_moiety 'C34 H28 Au2 Cl2 Fe P2' _chemical_formula_sum 'C34 H28 Au2 Cl2 Fe P2' _chemical_formula_iupac '[Au2 Cl2 (C34 H28 Fe P2 )]' _chemical_formula_weight 1019.18 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.038(2) _cell_length_b 19.130(4) _cell_length_c 9.930(2) _cell_angle_alpha 90.00 _cell_angle_beta 108.79(2) _cell_angle_gamma 90.00 _cell_volume 1625.4(6) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 2.082 _diffrn_ambient_temperature 173(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 Au .22868(4) .613314(17) .68878(3) .03067(11) Uani d . 1 . . Au Fe .5000 .5000 .5000 .0233(3) Uani d S 1 . . Fe P .1956(2) .61035(11) .45679(18) .0235(4) Uani d . 1 . . P Cl .2716(2) .61334(14) .92777(18) .0486(6) Uani d . 1 . . Cl C1 .2749(7) .5315(4) .4100(7) .0216(15) Uani d DU 1 . . C C2 .2803(8) .4668(4) .4830(8) .0324(17) Uani d DU 1 . . C H2 .2410 .4589 .5597 .039 Uiso calc R 1 . . H C3 .3526(9) .4172(4) .4230(9) .044(2) Uani d DU 1 . . C H3 .3719 .3698 .4523 .053 Uiso calc R 1 . . H C4 .3924(9) .4490(4) .3118(8) .040(2) Uani d DU 1 . . C H4 .4418 .4263 .2524 .047 Uiso calc R 1 . . H C5 .3474(8) .5197(4) .3023(7) .0297(17) Uani d DU 1 . . C H5 .3621 .5533 .2373 .036 Uiso calc R 1 . . H C11 -.0076(7) .6154(4) .3438(7) .0260(15) Uani d DU 1 . . C C12 -.0949(8) .6719(4) .3659(8) .0348(18) Uani d DU 1 . . C H12 -.0479 .7049 .4387 .042 Uiso calc R 1 . . H C13 -.2491(8) .6802(5) .2827(9) .046(2) Uani d DU 1 . . C H13 -.3082 .7188 .2974 .055 Uiso calc R 1 . . H C14 -.3163(10) .6318(4) .1781(9) .053(2) Uani d DU 1 . . C H14 -.4220 .6376 .1202 .063 Uiso calc R 1 . . H C15 -.2322(9) .5746(5) .1557(8) .047(2) Uani d DU 1 . . C H15 -.2802 .5412 .0841 .056 Uiso calc R 1 . . H C16 -.0771(8) .5671(4) .2393(8) .0340(18) Uani d DU 1 . . C H16 -.0183 .5284 .2245 .041 Uiso calc R 1 . . H C21 .2826(7) .6840(4) .3932(7) .0253(16) Uani d DU 1 . . C C22 .3606(8) .7360(4) .4837(8) .0331(18) Uani d DU 1 . . C H22 .3768 .7322 .5828 .040 Uiso calc R 1 . . H C23 .4154(9) .7933(4) .4313(9) .046(2) Uani d DU 1 . . C H23 .4694 .8289 .4948 .056 Uiso calc R 1 . . H C24 .3931(9) .7998(4) .2888(8) .043(2) Uani d DU 1 . . C H24 .4288 .8403 .2532 .052 Uiso calc R 1 . . H C25 .3183(9) .7470(4) .1975(9) .0377(19) Uani d DU 1 . . C H25 .3064 .7499 .0991 .045 Uiso calc R 1 . . H C26 .2609(8) .6902(4) .2499(8) .0305(17) Uani d DU 1 . . C H26 .2057 .6547 .1865 .037 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 Au .02985(16) .04367(19) .01985(15) .01173(19) .00990(10) .00067(17) Fe .0205(7) .0204(8) .0269(8) .0013(6) .0049(6) -.0028(6) P .0235(9) .0278(10) .0206(9) .0036(10) .0091(7) .0006(9) Cl .0543(13) .0752(15) .0166(9) .0197(14) .0117(9) .0007(11) C1 .021(4) .022(3) .022(4) .001(3) .007(3) -.001(3) C2 .021(4) .032(4) .041(4) -.008(3) .006(3) .006(3) C3 .032(5) .023(4) .067(6) -.004(4) .001(4) -.005(4) C4 .028(4) .042(5) .039(5) .013(4) -.002(3) -.018(4) C5 .026(4) .039(4) .023(4) .001(4) .004(3) -.007(3) C11 .021(3) .033(4) .023(3) -.001(3) .006(3) .009(3) C12 .030(4) .040(5) .039(5) .009(4) .016(3) .009(4) C13 .029(4) .052(5) .063(6) .013(4) .023(4) .025(4) C14 .025(4) .063(6) .062(6) .003(4) .005(4) .027(4) C15 .039(5) .064(6) .033(5) -.011(4) .004(3) .011(4) C16 .035(4) .036(5) .031(4) .001(4) .010(3) .003(3) C21 .021(4) .030(4) .021(4) .002(3) .002(3) .000(3) C22 .028(4) .039(5) .030(4) -.001(4) .004(3) -.008(3) C23 .040(5) .026(4) .059(5) -.010(4) -.003(4) -.006(4) C24 .027(4) .032(5) .062(5) -.004(4) .002(4) .016(4) C25 .038(5) .029(4) .044(5) .003(4) .009(4) .013(3) C26 .029(4) .032(4) .029(3) .001(4) .007(3) .001(3) 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 Au P . 2.2261(18) y Au Cl . 2.2781(18) y Fe C1 . 2.032(6) ? Fe C1 3_666 2.032(6) ? Fe C5 . 2.038(7) ? Fe C5 3_666 2.038(7) ? Fe C2 . 2.040(7) ? Fe C2 3_666 2.040(7) ? Fe C3 3_666 2.053(7) ? Fe C3 . 2.053(7) ? Fe C4 3_666 2.055(7) ? Fe C4 . 2.055(7) ? P C1 . 1.795(7) ? P C11 . 1.820(6) ? P C21 . 1.823(8) ? C1 C2 . 1.427(9) ? C1 C5 . 1.440(9) ? C2 C3 . 1.391(10) ? C3 C4 . 1.406(12) ? C4 C5 . 1.408(10) ? C11 C16 . 1.381(9) ? C11 C12 . 1.397(9) ? C12 C13 . 1.382(9) ? C13 C14 . 1.378(10) ? C14 C15 . 1.390(10) ? C15 C16 . 1.388(9) ? C21 C22 . 1.373(8) ? C21 C26 . 1.377(9) ? C22 C23 . 1.372(10) ? C23 C24 . 1.369(10) ? C24 C25 . 1.380(9) ? C25 C26 . 1.377(9) ? _cod_database_code 2011594