#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012407.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_2012407 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m48 _journal_page_last m49 _publ_section_title ; trans-Bis(benzoato-O)tetrakis(methanol-O)iron(II): ligand bulk is not structure-determining ; loop_ _publ_author_name 'McMullen, Sarah E.' 'Hagen, Karl S.' _chemical_formula_moiety 'C18 H26 Fe O8' _chemical_formula_sum 'C18 H26 Fe O8' _chemical_formula_iupac '[Fe (C7 H5 O2)2 (C H4 O)4]' _chemical_formula_weight 426.24 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' 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 9.8630(10) _cell_length_b 12.065(2) _cell_length_c 8.6050(10) _cell_angle_alpha 90 _cell_angle_beta 101.450(10) _cell_angle_gamma 90 _cell_volume 1003.5(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _exptl_crystal_density_diffrn 1.411 _diffrn_ambient_temperature 100(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 Fe1 .5000 .0000 .5000 .01320(7) Uani d S 1 . . Fe O1 .67049(7) .04085(6) .40014(9) .01874(15) Uani d . 1 . . O O2 .60217(8) .19438(6) .26267(9) .02054(15) Uani d . 1 . . O O3 .39268(8) .14316(6) .39495(9) .01811(15) Uani d . 1 . . O H1 .4489(18) .1732(14) .349(2) .034(4) Uiso d . 1 . . H O4 .59133(8) .09086(6) .70638(8) .02078(16) Uani d . 1 . . O H2 .5979(17) .1587(15) .7091(19) .031(4) Uiso d . 1 . . H C1 .68961(10) .11862(8) .30922(11) .01524(17) Uani d . 1 . . C C2 .82386(10) .11968(8) .25182(11) .01584(17) Uani d . 1 . . C C3 .92079(11) .03605(10) .29936(13) .0228(2) Uani d . 1 . . C H3 .9015(19) -.0227(14) .366(2) .030(4) Uiso d . 1 . . H C4 1.04542(12) .03587(12) .24770(16) .0305(3) Uani d . 1 . . C H4 1.113(2) -.0209(16) .279(2) .041(5) Uiso d . 1 . . H C5 1.07343(12) .11922(11) .14676(15) .0296(2) Uani d . 1 . . C H5 1.1585(18) .1194(15) .111(2) .038(4) Uiso d . 1 . . H C6 .97772(11) .20244(10) .09859(13) .0254(2) Uani d . 1 . . C H6 .9944(16) .2597(17) .032(2) .037(5) Uiso d . 1 . . H C7 .85335(10) .20335(9) .15155(12) .02016(19) Uani d . 1 . . C H7 .7864(16) .2600(14) .1187(18) .029(4) Uiso d . 1 . . H C8 .31935(11) .22182(9) .47091(14) .0230(2) Uani d . 1 . . C H8B .3826(18) .2680(14) .5435(19) .033(4) Uiso d . 1 . . H H8A .2596(17) .2673(15) .3905(19) .034(4) Uiso d . 1 . . H H8C .2617(18) .1824(15) .533(2) .039(4) Uiso d . 1 . . H C9 .59115(19) .05311(10) .86254(14) .0345(3) Uani d . 1 . . C H9B .525(3) .083(3) .898(4) .102(10) Uiso d . 1 . . H H9A .656(3) .081(2) .933(3) .074(7) Uiso d . 1 . . H H9C .586(2) -.0266(18) .864(2) .040(5) Uiso d . 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 Fe1 .01604(11) .00979(11) .01447(11) .00015(6) .00472(7) .00021(5) O1 .0199(3) .0169(3) .0207(3) .0017(3) .0073(3) .0052(3) O2 .0214(3) .0155(3) .0263(4) .0029(3) .0086(3) .0057(3) O3 .0208(3) .0136(3) .0215(3) .0028(2) .0080(3) .0016(2) O4 .0326(4) .0135(3) .0164(3) -.0041(3) .0054(3) -.0015(2) C1 .0175(4) .0134(4) .0149(4) -.0016(3) .0036(3) -.0009(3) C2 .0159(4) .0166(4) .0149(4) -.0020(3) .0029(3) .0002(3) C3 .0206(5) .0231(5) .0259(5) .0024(4) .0072(4) .0082(4) C4 .0208(5) .0343(6) .0385(6) .0078(5) .0108(4) .0142(5) C5 .0190(5) .0377(6) .0342(6) .0007(4) .0101(4) .0104(5) C6 .0212(5) .0298(6) .0260(5) -.0035(4) .0072(4) .0097(4) C7 .0185(4) .0201(5) .0219(4) -.0013(3) .0038(3) .0050(3) C8 .0240(5) .0178(5) .0284(5) .0051(4) .0082(4) -.0021(4) C9 .0677(9) .0194(5) .0161(5) -.0048(5) .0077(5) -.0009(4) 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 Fe1 O1 . 2.0933(7) ? Fe1 O1 3_656 2.0933(7) ? Fe1 O4 . 2.1288(8) ? Fe1 O4 3_656 2.1288(8) ? Fe1 O3 3_656 2.1310(7) ? Fe1 O3 . 2.1310(7) ? O1 C1 . 1.2600(10) ? O2 C1 . 1.2660(10) ? O3 C8 . 1.4280(10) ? O3 H1 . .82(2) ? O4 C9 . 1.4190(10) ? O4 H2 . .82(2) ? C1 C2 . 1.5020(10) ? C2 C3 . 1.3940(10) ? C2 C7 . 1.3960(10) ? C3 C4 . 1.388(2) ? C3 H3 . .95(2) ? C4 C5 . 1.392(2) ? C4 H4 . .95(2) ? C5 C6 . 1.384(2) ? C5 H5 . .95(2) ? C6 C7 . 1.391(2) ? C6 H6 . .93(2) ? C7 H7 . .95(2) ? C8 H8B . .97(2) ? C8 H8A . .98(2) ? C8 H8C . .98(2) ? C9 H9B . .86(3) ? C9 H9A . .86(3) ? C9 H9C . .96(2) ?