#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011632.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_2011632 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e543 _journal_page_last e544 _publ_section_title ; di-\m-Methoxo-(bis{N,N'-Bis[2-(3,5-dimethylpyrazol-1-yl)ethyl]amine-\k^3^N}- copper(II)) bis(hexafluorophosphate) ; loop_ _publ_author_name 'Kim, Jun Hwan' 'Roh, Soo-Gyun' 'Jeong, Jong Hwa' _chemical_formula_moiety 'C30 H52 Cu2 N10 O2 2+, 2P2 F6 1-' _chemical_formula_sum 'C30 H52 Cu2 F12 N10 O2 P2' _chemical_formula_iupac '[Cu2 (C14 H23 N5)2 (C H3 O)2] (P F6)2' _chemical_formula_weight 1001.86 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 15.1607(7) _cell_length_b 12.7860(9) _cell_length_c 23.3160(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4519.7(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.472 _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 Cu .03778(4) .92866(6) .04655(3) .0399(2) Uani d . 1 . . Cu N1 .1639(3) .9138(4) .0742(2) .0477(14) Uani d . 1 . . N C1 .2382(4) .9068(5) .0430(3) .0501(16) Uani d . 1 . . C C2 .3097(4) .8942(6) .0806(3) .063(2) Uani d . 1 A . C H2 .3685 .8860 .0702 .076 Uiso calc R 1 . . H C3 .2778(5) .8962(8) .1338(4) .088(3) Uani d . 1 . . C N2 .1886(4) .9059(5) .1296(2) .0627(18) Uani d . 1 A . N C4 .1253(5) .9149(7) .1754(3) .072(3) Uani d . 1 . . C H4A .1563 .9130 .2118 .086 Uiso calc R 1 A . H H4B .0861 .8549 .1742 .086 Uiso calc R 1 . . H C5 .0699(5) 1.0150(7) .1727(3) .067(2) Uani d . 1 A . C H5A .0486 1.0327 .2107 .080 Uiso calc R 1 . . H H5B .1059 1.0725 .1589 .080 Uiso calc R 1 . . H N3 -.0056(4) .9989(5) .1337(2) .0525(14) Uani d . 1 . . N H3N -.0259 1.0642 .1254 .063 Uiso calc R 1 A . H C6 -.0791(5) .9457(6) .1622(3) .065(2) Uani d . 1 A . C H6A -.1213 .9976 .1752 .078 Uiso calc R 1 . . H H6B -.0570 .9093 .1958 .078 Uiso calc R 1 . . H C7 -.1253(5) .8691(6) .1245(4) .064(2) Uani d . 1 . . C H7A -.1787 .8451 .1433 .077 Uiso calc R 1 A . H H7B -.1422 .9033 .0890 .077 Uiso calc R 1 . . H N4 -.0683(4) .7778(4) .1113(2) .0496(14) Uani d . 1 A . N N5 .0011(4) .7877(4) .0739(2) .0496(14) Uani d . 1 . . N C8 .0350(5) .6926(5) .0689(3) .0560(18) Uani d . 1 A . C C9 -.0118(5) .6230(6) .1020(3) .073(2) Uani d . 1 . . C H9 -.0010 .5517 .1054 .087 Uiso calc R 1 A . H C10 -.0774(5) .6786(5) .1290(3) .0569(19) Uani d . 1 A . C C11 .2385(5) .9125(6) -.0195(3) .068(2) Uani d . 1 . . C H11A .1792 .9068 -.0335 .102 Uiso calc R 1 . . H H11B .2734 .8563 -.0347 .102 Uiso calc R 1 . . H H11C .2632 .9781 -.0314 .102 Uiso calc R 1 . . H C12a .3222(13) .8440(16) .1890(8) .088(6) Uiso d P .50 A 1 C H12A .2910 .8656 .2228 .133 Uiso calc PR .50 A 1 H H12B .3826 .8659 .1917 .133 Uiso calc PR .50 A 1 H H12C .3196 .7693 .1856 .133 Uiso calc PR .50 A 1 H C12b .3247(11) .9113(14) .1905(7) .070(4) Uiso d P .50 A 2 C H12D .3261 .9843 .1999 .105 Uiso calc PR .50 A 2 H H12E .3839 .8852 .1875 .105 Uiso calc PR .50 A 2 H H12F .2938 .8738 .2200 .105 Uiso calc PR .50 A 2 H C13 .1110(6) .6712(7) .0304(4) .083(3) Uani d . 1 . . C H13A .1030 .7079 -.0051 .124 Uiso calc R 1 A . H H13B .1146 .5974 .0231 .124 Uiso calc R 1 . . H H13C .1644 .6943 .0485 .124 Uiso calc R 1 . . H C14 -.1455(6) .6437(7) .1705(4) .089(3) Uani d . 1 . . C H14A -.1355 .6767 .2068 .134 Uiso calc R 1 A . H H14B -.1423 .5691 .1749 .134 Uiso calc R 1 . . H H14C -.2029 .6626 .1564 .134 Uiso calc R 1 . . H O1 .0596(2) 1.0599(3) .00707(17) .0421(10) Uani d . 1 . . O C15 .1108(4) 1.1426(6) .0301(3) .057(2) Uani d . 1 A . C H15A .0744 1.1854 .0543 .086 Uiso calc R 1 . . H H15B .1342 1.1842 -.0006 .086 Uiso calc R 1 . . H H15C .1585 1.1141 .0523 .086 Uiso calc R 1 . . H P .09211(14) .80109(18) .33879(10) .0675(6) Uani d . 1 . . P F1A .0437(10) .8742(12) .2916(6) .123(5) Uiso d P .50 . . F F1B .0569(6) .9041(8) .3097(4) .066(3) Uiso d P .50 . . F F2A .1416(11) .6978(13) .3595(7) .136(6) Uiso d P .50 . . F F2B .1226(8) .7121(9) .3820(5) .085(4) Uiso d P .50 . . F F3A .1057(14) .8849(15) .3861(8) .175(7) Uiso d P .50 . . F F3B .1564(8) .8648(10) .3795(5) .095(4) Uiso d P .50 . . F F4A .1706(8) .7851(10) .2957(5) .097(3) Uiso d P .50 . . F F4B .1809(7) .8423(9) .3088(5) .093(3) Uiso d P .50 . . F F5A .0205(7) .8350(9) .3867(4) .087(3) Uiso d P .50 . . F F5B .0051(8) .7623(11) .3660(6) .112(4) Uiso d P .50 . . F F6A .0176(10) .7321(11) .3120(6) .127(4) Uiso d P .50 . . F F6B .0697(9) .7255(10) .2851(5) .116(4) Uiso d P .50 . . 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 Cu .0337(4) .0419(4) .0440(4) .0029(4) -.0020(4) .0071(4) N1 .041(3) .063(4) .039(3) .010(3) -.002(2) .003(3) C1 .039(3) .052(4) .059(4) .005(3) .005(3) -.001(4) C2 .035(4) .089(6) .066(5) .013(4) -.002(3) -.004(4) C3 .056(5) .146(9) .061(5) .024(5) -.013(4) .009(6) N2 .044(3) .098(5) .046(3) .017(3) -.006(3) .012(3) C4 .051(4) .122(8) .043(4) .020(5) .000(3) .018(5) C5 .066(5) .090(6) .044(4) .005(5) .005(4) -.006(4) N3 .049(3) .055(4) .053(3) .011(3) .006(3) .001(3) C6 .063(5) .072(6) .061(5) .016(4) .018(4) -.003(4) C7 .048(4) .050(5) .094(6) .007(4) .020(4) .021(4) N4 .047(3) .047(4) .054(3) .004(3) .010(3) .012(3) N5 .047(3) .044(3) .058(3) .010(3) .010(3) .012(3) C8 .056(4) .045(4) .067(4) .011(4) .020(4) .013(3) C9 .087(6) .044(4) .086(6) .012(4) .008(5) .016(4) C10 .057(4) .046(4) .067(5) .003(4) .012(4) .022(4) C11 .058(5) .083(6) .063(4) .001(4) .006(4) .005(4) C13 .106(7) .057(5) .085(6) .016(5) .037(5) .011(4) C14 .085(6) .082(7) .101(7) .006(5) .036(5) .037(5) O1 .037(2) .038(2) .051(2) -.0031(19) -.0078(18) .006(2) C15 .050(4) .050(5) .072(5) -.010(4) -.004(3) -.004(4) P .0620(13) .0616(14) .0791(15) .0044(11) .0056(12) .0200(12) 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 Cu O1 5_575 1.940(4) ? Cu O1 . 1.942(4) ? Cu N5 . 1.991(5) ? Cu N1 . 2.026(5) ? Cu N3 . 2.317(5) ? Cu Cu 5_575 3.0582(14) ? N1 C1 . 1.345(8) ? N1 N2 . 1.347(7) ? C1 C2 . 1.404(9) ? C1 C11 . 1.458(9) ? C2 C3 . 1.333(10) ? C3 N2 . 1.361(9) ? C3 C12b . 1.512(18) ? C3 C12a . 1.597(19) ? N2 C4 . 1.442(8) ? C4 C5 . 1.533(11) ? C5 N3 . 1.475(9) ? N3 C6 . 1.466(9) ? C6 C7 . 1.492(10) ? C7 N4 . 1.484(9) ? N4 C10 . 1.342(8) ? N4 N5 . 1.372(7) ? N5 C8 . 1.326(8) ? C8 C9 . 1.374(10) ? C8 C13 . 1.485(10) ? C9 C10 . 1.376(10) ? C10 C14 . 1.483(9) ? O1 C15 . 1.418(7) ? O1 Cu 5_575 1.940(4) ? P F5B . 1.545(12) ? P F3A . 1.551(19) ? P F6A . 1.563(14) ? P F4A . 1.570(11) ? P F1B . 1.574(10) ? P F3B . 1.585(12) ? P F2B . 1.590(12) ? P F2A . 1.594(16) ? P F4B . 1.605(11) ? P F5A . 1.617(10) ? P F6B . 1.618(13) ? P F1A . 1.620(15) ? F1A F1B . .605(17) ? F2A F2B . .626(18) ? F3A F3B . .82(2) ? F3A F5A . 1.441(19) ? F3B F4B . 1.713(15) ? F4A F4B . .808(13) ? F4A F6B . 1.727(17) ? F5A F5B . 1.074(14) ? F5B F6A . 1.330(16) ? F6A F6B . 1.013(15) ? _cod_database_code 2011632