#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007285.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_2007285 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 594 _journal_page_last 597 _publ_section_title ; (15-Crown-5)cesium Dicopper(I) Triiodide, (15-Crown-5)potassium Dicopper(I) Triiodide and (15-Crown-5)rubidium Dicopper(I) Triiodide ; loop_ _publ_author_name 'Aliya K. Nurtaeva' 'Elizabeth M. Holt' _chemical_formula_moiety '[K(C10 H20 O5)][Cu2 I3]' _chemical_formula_sum 'C10 H20 Cu2 I3 K1 O5' _chemical_formula_weight 767.1 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y,1/2-z x,-y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2-y,-z 1/2-x,1/2+y,1/2-z 1/2+x,1/2-y,1/2+z _cell_length_a 23.818(14) _cell_length_b 10.956(6) _cell_length_c 17.071(10) _cell_angle_alpha 90.0 _cell_angle_beta 119.75(2) _cell_angle_gamma 90.0 _cell_volume 3868(4) _cell_formula_units_Z 8 _cell_measurement_temperature 298 _exptl_crystal_density_diffrn 2.631 _exptl_Crystal_F_000 2848 _diffrn_ambient_temperature 298 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_calc_attached_atom I(1) .46100(10) -.26100(10) .10090(10) .0430(10) Uani d . I(2) .59840(10) -.00100(10) .25700(10) .0460(10) Uani d . I(3) .42670(10) .10670(10) .01540(10) .0470(10) Uani d . Cu(1) .46290(10) -.00395(3) .1612(2) .077(2) Uani d . Cu(2) .5160(2) -.0729(3) .0715(2) .097(2) Uani d . K(1) .3815(2) -.3435(4) .2192(3) .051(2) Uani d . O(1) .2519(6) -.3271(14) .1026(9) .070(7) Uani d . C(2) .2137(10) -.313(3) .142(2) .11(2) Uani d . H(2A) .2062 -.3919 .1594 .080 Uiso calc R H(2B) .1728 -.2787 .0988 .080 Uiso calc R C(3) .2424(12) -.248(3) .221(2) .107(15) Uani d . H(3A) .2510 -.1710 .2031 .080 Uiso calc R H(3B) .2143 -.2347 .2457 .080 Uiso calc R O(4) .3030(8) -.291(2) .2880(10) .086(9) Uani d . C(5) .3003(13) -.370(2) .349(2) .09(2) Uani d . H(5A) .2677 -.4287 .3136 .080 Uiso calc R H(5B) .2875 -.3279 .3871 .080 Uiso calc R C(6) .3611(15) -.434(2) .3985(15) .086(15) Uani d . H(6A) .3950 -.3751 .4275 .080 Uiso calc R H(6B) .3604 -.4852 .4437 .080 Uiso calc R O(7) .3697(7) -.5057(14) .3405(9) .072(7) Uani d . C(8) .4288(12) -.567(2) .3792(12) .091(12) Uani d . H(8A) .4357 -.6126 .4312 .080 Uiso calc R H(8B) .4633 -.5089 .3970 .080 Uiso calc R C(9) .4280(10) -.649(2) .3100(13) .066(11) Uani d . H(9A) .4629 -.7066 .3340 .080 Uiso calc R H(9B) .3878 -.6927 .2831 .080 Uiso calc R O(10) .4303(6) -.5736(12) .2477(9) .060(7) Uani d . C(11) .4116(10) -.634(2) .1656(14) .065(11) Uani d . H(11A) .4308 -.7132 .1773 .080 Uiso calc R H(11B) .4277 -.5876 .1331 .080 Uiso calc R C(12) .3410(12) -.645(2) .1085(15) .074(13) Uani d . H(12A) .3291 -.6923 .0552 .080 Uiso calc R H(12B) .3233 -.6826 .1422 .080 Uiso calc R O(13) .3195(7) -.5238(14) .0862(9) .071(7) Uani d . C(14) .2514(12) -.529(2) .045(2) .096(15) Uani d . H(14A) .2402 -.5608 .0881 .080 Uiso calc R H(14B) .2323 -.5776 -.0083 .080 Uiso calc R C(15) .2295(11) -.402(2) .0277(14) .086(12) Uani d . H(15B) .2469 -.3731 -.0091 .080 Uiso calc R H(15A) .1833 -.3951 -.0077 .080 Uiso calc R 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 I(1) .0500(10) .0360(10) .0440(10) -.0030(10) .0240(10) -.0040(10) I(2) .0450(10) .0480(10) .0460(10) -.0070(10) .0240(10) -.0020(10) I(3) .0520(10) .0450(10) .0500(10) .0120(10) .0300(10) .0100(10) Cu(1) .110(2) .063(2) .090(2) .004(2) .075(2) -.0070(10) Cu(2) .142(3) .069(2) .149(3) .020(2) .124(3) .023(2) K(1) .045(2) .047(2) .057(2) -.001(2) .023(2) .008(2) O(1) .052(8) .076(10) .076(9) .008(8) .027(8) .000(8) C(2) .042(13) .19(3) .09(2) .03(2) .020(10) .02(2) C(3) .08(2) .13(3) .09(2) .06(2) .02(15) .000(2) O(4) .090(12) .102(13) .076(10) -.003(10) .049(10) -.019(9) C(5) .14(2) .08(2) .12(2) .01(2) .11(2) .00(2) C(6) .16(2) .052(14) .060(13) -.02(2) .07(2) -.013(11) O(7) .076(10) .078(11) .057(8) -.009(9) .030(8) -.001(8) C(8) .09(2) .11(2) .033(10) -.02(2) -.002(11) .032(12) C(9) .071(14) .064(14) .070(13) -.012(11) .041(11) .007(12) O(10) .051(8) .048(8) .086(9) .011(6) .038(7) .015(7) C(11) .079(15) .053(12) .083(14) .019(11) .055(13) -.006(11) C(12) .11(2) .053(14) .081(14) -.024(13) .058(14) -.030(12) O(13) .058(9) .072(11) .073(9) .004(8) .025(7) -.009(8) C(14) .10(2) .07(2) .10(2) -.026(15) .04(2) -.035(15) C(15) .067(14) .10(2) .054(12) -.001(14) -.002(11) -.001(14) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag I(1) Cu(1) . . 2.628(4) yes I(1) Cu(2) . . 2.620(4) yes I(1) K(1) . . 3.504(6) yes I(2) Cu(1) . . 2.832(4) yes I(2) Cu(2) . . 2.887(4) yes I(2) Cu(1) . 3_655 2.508(5) yes I(3) Cu(1) . . 2.714(4) yes I(3) Cu(2) . . 2.699(4) yes I(3) Cu(2) . 2_655 2.492(5) yes Cu(1) Cu(2) . . 2.448(7) yes Cu(1) Cu(1) . 3_655 2.646(5) yes Cu(2) Cu(2) . 2_655 2.691(8) yes K(1) O(1) . . 2.724(12) no K(1) O(4) . . 2.72(2) no K(1) O(7) . . 2.85(2) no K(1) O(10) . . 2.718(13) no K(1) O(13) . . 2.813(15) no K(1) I(1) . 3_655 3.589(4) yes K(1) I(2) . 3_655 3.779(5) yes O(1) C(2) . . 1.38(4) no O(1) C(15) . . 1.38(3) no C(2) C(3) . . 1.38(4) no C(3) O(4) . . 1.40(3) no O(4) C(5) . . 1.38(4) no C(5) C(6) . . 1.45(4) no C(6) O(7) . . 1.36(4) no O(7) C(8) . . 1.39(3) no C(8) C(9) . . 1.48(4) no C(9) O(10) . . 1.37(3) no O(10) C(11) . . 1.40(3) no C(11) C(12) . . 1.47(3) no C(12) O(13) . . 1.40(3) no O(13) C(14) . . 1.41(3) no C(14) C(15) . . 1.46(4) no