#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/19/2011952.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_2011952 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 528 _journal_page_last 529 _publ_section_title ; trans-Bis(hexafluoroantimonato)(phthalocyaninato)copper(II) ; loop_ _publ_author_name 'Gardberg, Anna S.' 'Ibers, James A.' _chemical_formula_moiety 'C32 H16 Cu F12 N8 Sb2' _chemical_formula_sum 'C32 H16 Cu F12 N8 Sb2' _chemical_formula_iupac '[Cu (C32 H16 N8) (Sb F6)2]' _chemical_formula_weight 1047.57 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.596(4) _cell_length_b 9.150(5) _cell_length_c 10.724(5) _cell_angle_alpha 92.528(9) _cell_angle_beta 101.917(9) _cell_angle_gamma 99.127(9) _cell_volume 812.3(7) _cell_formula_units_Z 1 _cell_measurement_temperature 153(2) _exptl_crystal_density_diffrn 2.142 _diffrn_ambient_temperature 153(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 Cu1 0 0 0 .0226(5) Uani d S 1 . . Cu N1 .1724(11) .1331(9) -.0521(9) .018(2) Uani d . 1 . . N N2 .0169(10) .2321(9) -.2309(9) .018(2) Uani d . 1 . . N N3 -.1589(11) .0569(9) -.1397(8) .018(2) Uani d . 1 . . N N4 -.4034(11) -.0913(10) -.1077(8) .019(2) Uani d . 1 . . N C1 .3336(14) .1543(12) .0075(10) .020(3) Uani d . 1 . . C C2 .4244(13) .2648(11) -.0573(11) .017(3) Uani d . 1 . . C C3 .5870(15) .3236(13) -.0321(12) .030(3) Uani d . 1 . . C H3A .6617 .2933 .0360 .036 Uiso calc R 1 . . H C4 .6359(14) .4310(13) -.1128(11) .025(3) Uani d . 1 . . C H4A .7464 .4751 -.1002 .030 Uiso calc R 1 . . H C5 .5216(15) .4727(13) -.2117(12) .029(3) Uani d . 1 . . C H5A .5571 .5473 -.2634 .035 Uiso calc R 1 . . H C6 .3629(15) .4121(13) -.2375(11) .026(3) Uani d . 1 . . C H6A .2890 .4398 -.3076 .031 Uiso calc R 1 . . H C7 .3131(13) .3091(12) -.1583(10) .018(3) Uani d . 1 . . C C8 .1605(14) .2231(12) -.1492(11) .021(3) Uani d . 1 . . C C9 -.1295(14) .1556(12) -.2287(11) .022(3) Uani d . 1 . . C C10 -.2770(13) .1706(12) -.3168(11) .020(3) Uani d . 1 . . C C11 -.3108(14) .2523(13) -.4219(10) .023(3) Uani d . 1 . . C H11A -.2283 .3163 -.4494 .028 Uiso calc R 1 . . H C12 -.4706(15) .2361(13) -.4845(13) .031(3) Uani d . 1 . . C H12A -.4977 .2895 -.5576 .038 Uiso calc R 1 . . H C13 -.5936(15) .1448(12) -.4448(11) .025(3) Uani d . 1 . . C H13A -.7022 .1403 -.4891 .030 Uiso calc R 1 . . H C14 -.5601(14) .0599(12) -.3413(11) .023(3) Uani d . 1 . . C H14A -.6431 -.0040 -.3143 .027 Uiso calc R 1 . . H C15 -.3981(13) .0735(11) -.2789(10) .015(3) Uani d . 1 . . C C16 -.3212(13) .0062(12) -.1686(10) .019(3) Uani d . 1 . . C Sb1 .00304(10) -.27865(10) -.30961(9) .0210(3) Uani d . 1 . . Sb F1 .0559(8) -.2242(8) -.1357(6) .0354(19) Uani d . 1 . . F F2 .0331(8) -.0794(7) -.3376(7) .0371(19) Uani d . 1 . . F F3 .2171(7) -.2836(7) -.3087(6) .0322(18) Uani d . 1 . . F F4 -.0267(9) -.4800(8) -.2789(7) .040(2) Uani d . 1 . . F F5 -.2123(8) -.2741(8) -.3050(7) .0389(19) Uani d . 1 . . F F6 -.0537(9) -.3229(8) -.4868(7) .048(2) Uani d . 1 . . F 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 Cu1 .0216(12) .0240(12) .0185(12) -.0013(9) -.0012(9) .0048(9) N1 .023(5) .013(5) .019(5) .006(4) .004(4) .000(4) N2 .010(5) .018(5) .023(6) .001(4) -.001(4) -.004(4) N3 .030(6) .011(5) .009(5) -.002(4) .003(4) .002(4) N4 .026(6) .017(5) .013(5) .005(4) .003(4) .000(4) C1 .026(7) .016(6) .015(6) .001(5) -.001(5) -.005(5) C2 .021(6) .006(6) .027(7) .005(5) .011(5) .006(5) C3 .032(8) .029(8) .026(8) .001(6) .007(6) -.001(6) C4 .021(7) .029(7) .026(7) .000(6) .011(6) .001(6) C5 .037(8) .021(7) .032(8) .001(6) .016(7) .006(6) C6 .027(7) .031(8) .021(7) .003(6) .006(6) .007(6) C7 .023(7) .017(6) .016(6) .008(5) .007(5) .000(5) C8 .019(6) .021(7) .026(7) .001(5) .008(5) .010(5) C9 .021(7) .019(7) .024(7) .006(5) .003(5) -.004(5) C10 .019(6) .017(6) .026(7) .006(5) .004(5) .004(5) C11 .024(7) .028(7) .017(7) -.006(6) .007(6) .010(6) C12 .031(8) .026(8) .041(9) .010(6) .010(7) .019(6) C13 .027(7) .021(7) .024(7) .004(6) -.002(6) .000(6) C14 .027(7) .022(7) .019(7) .004(6) .006(6) .002(5) C15 .022(6) .008(6) .015(6) .005(5) .000(5) -.001(5) C16 .022(7) .013(6) .019(7) -.003(5) .006(5) -.003(5) Sb1 .0202(4) .0190(5) .0223(5) .0022(3) .0017(3) .0034(3) F1 .031(4) .047(5) .022(4) .002(4) -.001(3) -.014(4) F2 .039(5) .016(4) .058(5) .011(3) .011(4) .008(4) F3 .019(4) .043(5) .034(4) .000(3) .007(3) .007(4) F4 .049(5) .033(5) .039(5) .005(4) .011(4) .012(4) F5 .019(4) .051(5) .047(5) .005(4) .006(4) .014(4) F6 .048(5) .050(5) .047(5) .023(4) .003(4) .000(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 Cu1 N1 . 1.955(9) ? Cu1 N3 . 1.957(9) ? Cu1 F1 . 2.626(7) ? N1 C8 . 1.353(14) ? N1 C1 . 1.379(14) ? N2 C9 . 1.345(14) ? N2 C8 . 1.375(14) ? N3 C16 . 1.364(14) ? N3 C9 . 1.376(14) ? N4 C1 2 1.321(14) ? N4 C16 . 1.327(13) ? C1 N4 2 1.321(14) ? C1 C2 . 1.466(15) ? C2 C3 . 1.381(15) ? C2 C7 . 1.409(15) ? C3 C4 . 1.410(16) ? C4 C5 . 1.401(17) ? C5 C6 . 1.355(16) ? C6 C7 . 1.374(15) ? C7 C8 . 1.443(15) ? C9 C10 . 1.446(15) ? C10 C11 . 1.386(15) ? C10 C15 . 1.398(15) ? C11 C12 . 1.381(16) ? C12 C13 . 1.390(16) ? C13 C14 . 1.390(15) ? C14 C15 . 1.399(15) ? C15 C16 . 1.444(15) ? Sb1 F3 . 1.846(6) ? Sb1 F2 . 1.847(7) ? Sb1 F1 . 1.852(7) ? Sb1 F5 . 1.869(7) ? Sb1 F6 . 1.870(8) ? Sb1 F4 . 1.873(7) ? _cod_database_code 2011952