#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007196.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_2007196 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _publ_section_title ; Luminescent Cu(I) Clusters. {Tris[2-(2-methoxyethoxy)ethyl]amine}potassium Hexaiodotetracuprate(I) ; loop_ _publ_author_name 'Mague, Joel T.' _chemical_formula_moiety '2(C15 H33 K N O6 1+) , Cu4 I6 2-' _chemical_formula_sum 'C30 H66 Cu4 I6 K2 N2 O12' _[local]_cod_chemical_formula_sum_orig 'C30 H66 Cu4 I6 K2 N2 O12 ' _chemical_formula_weight 1740.61 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_space_group_name_Hall '-P 2ab 2ac' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-x, y+1/2, -z+1/2' 'x+1/2, -y, -z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'x, -y-1/2, z-1/2' '-x-1/2, y, z-1/2' _cell_length_a 12.1045(10) _cell_length_b 21.6675(12) _cell_length_c 21.1669(14) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5551.5(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.083 _exptl_crystal_density_meas none _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_group _atom_site_type_symbol I1 .64899(4) .11516(2) .24593(2) .0716(2) Uani d . 1 . I I2 .51714(4) .30076(2) .23779(2) .0709(2) Uani d . 1 . I I3 .7500 .2500 .39231(2) .0588(2) Uani d S .5 . I I4 .7500 .2500 .08955(2) .0631(2) Uani d S .5 . I Cu1 .65047(8) .22108(4) .19176(4) .0628(3) Uani d P .8659(14) 1 Cu Cu2 .79094(8) .19206(4) .28914(4) .0625(3) Uani d P .8659(14) 1 Cu Cu1A .7899(5) .1922(3) .1940(3) .064(2) Uani d P .1341(14) 2 Cu Cu2A .8510(5) .2768(3) .2905(2) .055(2) Uani d P .1341(14) 2 Cu K .25674(12) .42303(6) .45377(6) .0573(3) Uani d . 1 . K O1 .2111(4) .5262(2) .5197(2) .0678(12) Uani d . 1 . O O2 .1161(4) .5132(2) .3991(2) .0779(14) Uani d . 1 . O O3 .1073(4) .3441(2) .5028(2) .0736(13) Uani d . 1 . O O4 .1741(4) .3331(3) .3773(3) .104(2) Uani d . 1 . O O5 .4431(3) .3786(2) .5121(2) .0638(11) Uani d . 1 . O O6 .4631(4) .4436(2) .3967(2) .0741(13) Uani d . 1 . O N .2542(5) .4115(3) .5881(2) .0629(13) Uani d . 1 . N C1 .2628(7) .4743(3) .6140(3) .077(2) Uani d . 1 . C H1A .3387 .4879 .6099 .092 Uiso calc R 1 . H H1B .2459 .4726 .6588 .092 Uiso calc R 1 . H C2 .1895(6) .5214(3) .5841(3) .077(2) Uani d . 1 . C H2A .1129 .5099 .5904 .093 Uiso calc R 1 . H H2B .2014 .5612 .6041 .093 Uiso calc R 1 . H C3 .1472(7) .5729(3) .4893(4) .080(2) Uani d . 1 . C H3A .1705 .6133 .5038 .096 Uiso calc R 1 . H H3B .0697 .5677 .4997 .096 Uiso calc R 1 . H C4 .1629(7) .5680(3) .4195(4) .079(2) Uani d . 1 . C H4A .1278 .6026 .3985 .095 Uiso calc R 1 . H H4B .2411 .5686 .4094 .095 Uiso calc R 1 . H C5 .1051(7) .5107(4) .3323(4) .091(2) Uani d . 1 . C H5A .0685 .4731 .3206 .109 Uiso calc R 1 . H H5B .1770 .5120 .3132 .109 Uiso calc R 1 . H H5C .0624 .5454 .3181 .109 Uiso calc R 1 . H C6 .1463(6) .3840(4) .6048(3) .083(2) Uani d . 1 . C H6A .0892 .4149 .5986 .100 Uiso calc R 1 . H H6B .1471 .3734 .6493 .100 Uiso calc R 1 . H C7 .1163(6) .3273(3) .5674(4) .085(2) Uani d . 1 . C H7A .1728 .2959 .5725 .101 Uiso calc R 1 . H H7B .0467 .3106 .5823 .101 Uiso calc R 1 . H C8 .0732(7) .2939(4) .4636(4) .101(3) Uani d . 1 . C H8A .0011 .2793 .4769 .121 Uiso calc R 1 . H H8B .1253 .2601 .4673 .121 Uiso calc R 1 . H C9 .0682(7) .3153(4) .3978(4) .101(3) Uani d . 1 . C H9A .0404 .2825 .3711 .121 Uiso calc R 1 . H H9B .0180 .3501 .3947 .121 Uiso calc R 1 . H C10 .1857(8) .3344(5) .3126(5) .134(4) Uani d . 1 . C H10A .2595 .3468 .3020 .161 Uiso calc R 1 . H H10B .1340 .3633 .2950 .161 Uiso calc R 1 . H H10C .1716 .2940 .2957 .161 Uiso calc R 1 . H C11 .3445(7) .3722(4) .6085(3) .087(2) Uani d . 1 . C H11A .3253 .3296 .5995 .105 Uiso calc R 1 . H H11B .3527 .3761 .6539 .105 Uiso calc R 1 . H C12 .4544(6) .3863(4) .5776(3) .080(2) Uani d . 1 . C H12A .4763 .4284 .5871 .096 Uiso calc R 1 . H H12B .5108 .3587 .5937 .096 Uiso calc R 1 . H C13 .5437(6) .3876(4) .4796(4) .079(2) Uani d . 1 . C H13A .5942 .3542 .4893 .095 Uiso calc R 1 . H H13B .5773 .4260 .4931 .095 Uiso calc R 1 . H C14 .5230(6) .3896(3) .4101(4) .074(2) Uani d . 1 . C H14A .5926 .3898 .3873 .089 Uiso calc R 1 . H H14B .4812 .3536 .3971 .089 Uiso calc R 1 . H C15 .4536(7) .4551(3) .3306(4) .088(2) Uani d . 1 . C H15A .5259 .4578 .3123 .106 Uiso calc R 1 . H H15B .4148 .4932 .3240 .106 Uiso calc R 1 . H H15C .4135 .4219 .3111 .106 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 I1 .0969(4) .0535(2) .0644(3) -.0126(2) .0077(2) .0002(2) I2 .0662(3) .0853(3) .0611(3) .0183(2) -.0006(2) .0143(2) I3 .0620(4) .0774(4) .0372(3) .0088(3) .000 .000 I4 .0900(4) .0621(4) .0373(3) -.0002(4) .000 .000 Cu1 .0694(6) .0689(6) .0502(5) -.0065(5) -.0035(5) .0031(4) Cu2 .0745(6) .0620(6) .0510(5) .0107(5) -.0021(5) .0001(4) Cu1A .086(5) .056(3) .049(3) .006(3) .008(3) -.003(3) Cu2A .061(3) .058(3) .047(3) -.005(3) -.004(3) .000(2) K .0545(8) .0621(8) .0554(7) -.0019(7) -.0015(7) -.0015(6) O1 .065(3) .071(3) .067(3) .000(2) .007(2) -.008(2) O2 .088(4) .062(3) .084(3) -.010(3) -.016(3) .009(2) O3 .074(3) .068(3) .078(3) -.021(2) -.004(3) -.003(2) O4 .081(4) .141(5) .089(4) -.043(4) .010(3) -.042(4) O5 .052(3) .078(3) .061(3) -.002(2) -.006(2) .002(2) O6 .078(3) .068(3) .076(3) .014(2) .015(3) .011(2) N .059(3) .077(4) .053(3) -.015(3) .002(3) .004(3) C1 .085(5) .097(6) .049(4) -.026(4) .000(4) -.009(4) C2 .074(5) .077(5) .081(5) .001(4) .014(4) -.016(4) C3 .076(5) .058(4) .107(6) .011(4) -.006(5) -.006(4) C4 .079(5) .055(4) .102(6) .001(4) -.011(5) .003(4) C5 .090(6) .111(6) .072(5) -.004(5) -.002(4) .008(4) C6 .077(5) .111(6) .062(4) -.031(5) .022(4) -.004(4) C7 .075(5) .085(5) .094(6) -.027(4) .009(4) .011(5) C8 .094(6) .079(6) .130(8) -.039(5) .001(6) -.020(5) C9 .096(7) .118(7) .090(6) -.036(6) .000(5) -.031(5) C10 .119(8) .164(10) .119(8) -.040(7) .017(7) -.062(8) C11 .098(6) .110(7) .054(4) -.002(5) -.007(4) .012(4) C12 .067(5) .105(6) .067(5) .004(4) -.017(4) .002(4) C13 .049(4) .095(5) .093(6) .008(4) .006(4) .008(4) C14 .069(5) .066(4) .086(5) .016(4) .021(4) .010(4) C15 .106(7) .080(5) .079(6) -.009(5) -.009(5) .009(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 I1 Cu2A 2_655 2.523(5) ? I1 Cu2 . 2.5622(11) ? I1 Cu1 . 2.5656(10) ? I1 Cu1A . 2.628(6) ? I2 Cu1A 2_655 2.517(7) ? I2 Cu1 . 2.5563(11) ? I2 Cu2 2_655 2.5695(11) ? I2 Cu2A 2_655 2.573(6) ? I3 Cu2A 2_655 2.545(6) ? I3 Cu2A . 2.545(6) ? I3 Cu2 . 2.5674(10) ? I3 Cu2 2_655 2.5674(10) ? I4 Cu1 2_655 2.5544(10) ? I4 Cu1 . 2.5544(10) ? I4 Cu1A 2_655 2.587(6) ? I4 Cu1A . 2.587(6) ? Cu1 Cu1 2_655 2.716(2) ? Cu1 Cu2 . 2.7449(13) ? Cu1 Cu2 2_655 2.8798(13) ? Cu2 I2 2_655 2.5695(11) ? Cu2 Cu2 2_655 2.699(2) ? Cu2 Cu1 2_655 2.8798(13) ? Cu1A I2 2_655 2.517(7) ? Cu1A Cu1A 2_655 2.685(12) ? Cu1A Cu2A 2_655 2.745(8) ? Cu1A Cu2A . 2.843(8) ? Cu2A I1 2_655 2.523(5) ? Cu2A I2 2_655 2.573(6) ? Cu2A Cu2A 2_655 2.707(11) ? Cu2A Cu1A 2_655 2.745(8) ? K O1 . 2.691(4) ? K O3 . 2.698(5) ? K O4 . 2.724(5) ? K O5 . 2.746(4) ? K O6 . 2.811(5) ? K O2 . 2.838(5) ? K N . 2.854(5) ? O1 C2 . 1.393(8) ? O1 C3 . 1.427(8) ? O2 C4 . 1.384(8) ? O2 C5 . 1.420(8) ? O3 C7 . 1.420(8) ? O3 C8 . 1.427(8) ? O4 C10 . 1.376(10) ? O4 C9 . 1.408(9) ? O5 C12 . 1.403(8) ? O5 C13 . 1.412(7) ? O6 C14 . 1.405(7) ? O6 C15 . 1.425(8) ? N C11 . 1.452(9) ? N C1 . 1.471(8) ? N C6 . 1.478(8) ? C1 C2 . 1.494(9) ? C3 C4 . 1.493(10) ? C6 C7 . 1.508(9) ? C8 C9 . 1.469(11) ? C11 C12 . 1.512(10) ? C13 C14 . 1.492(10) ? _cod_database_code 2007196