#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200268.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_2200268 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m186 _journal_page_last m187 _publ_section_title ; Bis(2,2'-bipyridine-N,N')dicyanoiron(III) nitrate ; loop_ _publ_author_name 'Damgaard Poulsen, Rasmus' 'Hazell, Alan' _chemical_formula_moiety 'C22 H16 Fe1 N6 1+, N1 O3 1-' _chemical_formula_sum 'C22 H16 Fe1 N7 O3' _chemical_formula_iupac '[Fe (C10 H8 N2)2 (C N)2] (N O3)' _chemical_formula_weight 482.28 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz '+x,+y,+z' '1/2-x,-y,1/2+z' '-x,1/2+y,1/2-z' '1/2+x,1/2-y,-z' _cell_length_a 10.7902(6) _cell_length_b 11.7031(6) _cell_length_c 16.1857(9) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 2043.90(10) _cell_formula_units_Z 4 _cell_measurement_temperature 120 _exptl_crystal_density_diffrn 1.567 _diffrn_ambient_temperature 120 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type Fe .49538(3) .22630(3) .62687(2) .01680(10) Uij O1 .5776(2) -.1398(2) .42010(10) .0440(10) Uij O2 .4937(2) -.29400(10) .37580(10) .0480(10) Uij O3 .4399(2) -.1339(2) .32240(10) .0440(10) Uij N1 .4888(2) .2189(2) .74790(10) .0200(10) Uij N2 .6404(2) .1270(2) .64540(10) .0190(10) Uij N3 .3930(2) .0895(2) .60650(10) .0180(10) Uij N4 .5049(2) .2250(2) .50620(10) .0180(10) Uij N5 .2773(2) .3905(2) .60180(10) .0240(10) Uij N6 .6502(2) .4433(2) .65090(10) .0270(10) Uij N7 .5029(2) -.1892(2) .37230(10) .0280(10) Uij C1 .4020(2) .2661(2) .7959(2) .0270(10) Uij C2 .4070(3) .2606(2) .8808(2) .0290(10) Uij C3 .5053(3) .2051(2) .91790(10) .0270(10) Uij C4 .5949(2) .1555(2) .8687(2) .0230(10) Uij C5 .5848(2) .1635(2) .7837(2) .0200(10) Uij C6 .6728(2) .1131(2) .72540(10) .0180(10) Uij C7 .7779(2) .0543(2) .7481(2) .0230(10) Uij C8 .8487(2) .0046(2) .6867(2) .0240(10) Uij C9 .8142(2) .0150(2) .6060(2) .0250(10) Uij C10 .7092(2) .0782(2) .5865(2) .0240(10) Uij C11 .3366(2) .0256(2) .6645(2) .0230(10) Uij C12 .2670(2) -.0687(2) .6441(2) .0250(10) Uij C13 .2556(2) -.0994(2) .5621(2) .0240(10) Uij C14 .3151(2) -.0353(2) .5021(2) .0220(10) Uij C15 .3824(2) .0594(2) .52580(10) .0200(10) Uij C16 .4445(2) .1375(2) .46870(10) .0180(10) Uij C17 .4414(2) .1270(2) .3837(2) .0210(10) Uij C18 .4979(3) .2090(2) .33600(10) .0230(10) Uij C19 .5576(2) .2980(2) .3745(2) .0220(10) Uij C20 .5602(2) .3038(2) .4587(2) .0210(10) Uij C21 .3578(2) .3289(2) .61290(10) .0190(10) Uij C22 .5937(2) .3617(2) .64170(10) .0200(10) Uij H1 .3345 .3047 .7706 .032 Uiso H2 .3437 .2946 .9134 .034 Uiso H3 .5112 .2012 .9764 .033 Uiso H4 .6628 .1163 .8929 .027 Uiso H7 .8011 .0480 .8045 .027 Uiso H8 .9216 -.0368 .7007 .029 Uiso H9 .8614 -.0206 .5636 .030 Uiso H10 .6859 .0869 .5303 .028 Uiso H11 .3451 .0461 .7210 .028 Uiso H12 .2271 -.1122 .6860 .030 Uiso H13 .2074 -.1641 .5470 .029 Uiso H14 .3096 -.0563 .4455 .026 Uiso H17 .4007 .0640 .3585 .026 Uiso H18 .4957 .2042 .2774 .028 Uiso H19 .5971 .3555 .3425 .027 Uiso H20 .6025 .3655 .4844 .025 Uiso 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 Fe .01870(10) .01710(10) .01480(10) .0010(2) .0002(2) .00000(10) O1 .0510(10) .0480(10) .0340(10) -.0190(10) .0000(10) .0000(10) O2 .090(2) .0220(10) .0310(10) -.0030(10) -.010(2) -.0010(10) O3 .0650(10) .0380(10) .0280(10) .0250(10) -.0050(10) -.0030(10) N1 .0250(10) .0180(10) .0170(10) -.0010(10) -.0010(10) -.0020(10) N2 .0210(10) .0180(10) .0170(10) .0000(10) -.0010(10) .0020(10) N3 .0190(10) .0170(10) .0180(10) .0020(10) -.0020(10) .0020(10) N4 .0180(10) .0170(10) .0180(10) .0030(10) -.0020(10) .0010(10) N5 .0260(10) .0270(10) .0200(10) .0030(10) -.0010(10) -.0030(10) N6 .0320(10) .0290(10) .0210(10) -.0050(10) .0020(10) -.0040(10) N7 .0350(10) .0260(10) .0220(10) .0010(10) .0120(10) .0000(10) C1 .0310(10) .0260(10) .0230(10) .0060(10) .0030(10) -.0010(10) C2 .0400(10) .0260(10) .0200(10) .0040(10) .0070(10) -.0030(10) C3 .0400(10) .0260(10) .0160(10) -.0050(10) .0020(10) -.0010(10) C4 .0280(10) .0190(10) .0210(10) -.0020(10) -.0010(10) .0010(10) C5 .0230(10) .0150(10) .0210(10) -.0040(10) .0000(10) .0010(10) C6 .0200(10) .0160(10) .0190(10) -.0050(10) .0000(10) .0000(10) C7 .0230(10) .0220(10) .0230(10) -.0030(10) -.0030(10) .0030(10) C8 .0190(10) .0220(10) .0320(10) .0030(10) .0000(10) .0040(10) C9 .0250(10) .0250(10) .0250(10) .0030(10) .0030(10) -.0020(10) C10 .0260(10) .0250(10) .0210(10) .0000(10) .0010(10) .0010(10) C11 .0230(10) .0240(10) .0220(10) .0030(10) -.0010(10) .0030(10) C12 .0270(10) .0210(10) .028(2) -.0020(10) .0020(10) .0050(10) C13 .0240(10) .0200(10) .0290(10) -.0040(10) -.0050(10) .0010(10) C14 .0240(10) .0210(10) .0210(10) .0020(10) -.0040(10) -.0010(10) C15 .0180(10) .0190(10) .0210(10) .0040(10) -.0010(10) .0010(10) C16 .0170(10) .0170(10) .0190(10) .0020(10) -.0020(10) -.0010(10) C17 .0260(10) .0200(10) .0190(10) .0010(10) -.0020(10) -.0020(10) C18 .0270(10) .0270(10) .0160(10) .0030(10) .0040(10) -.0010(10) C19 .0220(10) .0240(10) .0210(10) .0020(10) .0030(10) .0060(10) C20 .0210(10) .0190(10) .0220(10) .0000(10) .0000(10) .0000(10) C21 .0240(10) .0180(10) .0130(10) -.0040(10) .0010(10) -.0030(10) C22 .0200(10) .0230(10) .0170(10) .0040(10) -.0010(10) -.0010(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Fe C21 1.923(2) yes Fe C22 1.922(3) yes Fe N1 1.962(2) yes Fe N2 1.972(2) yes Fe N3 1.973(2) yes Fe N4 1.955(2) yes O1 N7 1.258(3) no O2 N7 1.232(3) no O3 N7 1.238(3) no N1 C1 1.337(3) no N1 C5 1.352(3) no N2 C10 1.336(3) no N2 C6 1.352(3) no N3 C11 1.345(3) no N3 C15 1.359(3) no N4 C20 1.342(3) no N4 C16 1.358(3) no N5 C21 1.143(3) no N6 C22 1.143(3) no C1 C2 1.375(4) no C2 C3 1.382(4) no C3 C4 1.381(4) no C4 C5 1.383(3) no C5 C6 1.463(3) no C6 C7 1.376(3) no C7 C8 1.382(4) no C8 C9 1.364(4) no C9 C10 1.389(4) no C11 C12 1.375(3) no C12 C13 1.380(4) no C13 C14 1.385(4) no C14 C15 1.379(3) no C15 C16 1.462(3) no C16 C17 1.382(3) no C17 C18 1.374(3) no C18 C19 1.374(3) no C19 C20 1.365(4) no C1 H1 .95 no C2 H2 .95 no C3 H3 .95 no C4 H4 .95 no C7 H7 .95 no C8 H8 .95 no C9 H9 .95 no C10 H10 .95 no C11 H11 .95 no C12 H12 .95 no C13 H13 .95 no C14 H14 .95 no C17 H17 .95 no C18 H18 .95 no C19 H19 .95 no C20 H20 .95 no