data_2007286 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _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 '[Rb(C10 H20 O5)][Cu2 I3]' _chemical_formula_sum 'C10 H20 Cu2 I3 O5 Rb1' _chemical_formula_weight 813.5 _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 24.613(3) _cell_length_b 11.1700(10) _cell_length_c 17.211(3) _cell_angle_alpha 90.0 _cell_angle_beta 119.900(10) _cell_angle_gamma 90.0 _cell_volume 4101.9(9) _cell_formula_units_Z 8 _cell_measurement_temperature 301 _exptl_crystal_density_diffrn 2.635 _exptl_Crystal_F_000 2992 _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) .45950(10) -.25250(10) .09840(10) .0430(10) Uani d . I(2) .59550(10) .00820(10) .25560(10) .0440(10) Uani d . I(3) .42740(10) .11100(10) .01360(10) .0470(10) Uani d . Cu(1) .4627(2) -.0337(3) .1602(2) .076(2) Uani d . Cu(2) .5149(2) -.0690(3) .0707(3) .094(2) Uani d . Rb(1) .37890(10) -.3294(2) .22000(10) .0510(10) Uani d . O(1) .2467(6) -.330(2) .0991(11) .070(9) Uani d . C(2) .2095(12) -.341(3) .138(2) .12(2) Uani d . H(2A) .2054 -.4234 .1491 .080 Uiso calc R H(2B) .1685 -.3098 .0976 .080 Uiso calc R C(3) .236(2) -.273(3) .219(2) .12(2) Uani d . H(3A) .2380 -.1908 .2057 .080 Uiso calc R H(3B) .2077 -.2786 .2424 .080 Uiso calc R O(4) .2921(11) -.307(2) .2849(15) .097(13) Uani d . C(5) .294(2) -.383(3) .343(2) .10(2) Uani d . H(5A) .2628 -.4433 .3118 .080 Uiso calc R H(5B) .2829 -.3419 .3822 .080 Uiso calc R C(6) .354(2) -.440(3) .397(2) .10(2) Uani d . H(6A) .3861 -.3814 .4281 .080 Uiso calc R H(6B) .3526 -.4910 .4414 .080 Uiso calc R O(7) .3678(8) -.510(2) .3411(10) .075(9) Uani d . C(8) .4286(11) -.554(3) .3832(15) .076(14) Uani d . H(8A) .4371 -.5990 .4355 .080 Uiso calc R H(8B) .4583 -.4893 .4010 .080 Uiso calc R C(9) .4322(9) -.630(3) .317(2) .073(13) Uani d . H(9A) .4706 -.6748 .3464 .080 Uiso calc R H(9B) .3981 -.6861 .2943 .080 Uiso calc R O(10) .4298(6) -.5650(15) .2468(12) .069(9) Uani d . C(11) .4095(13) -.629(2) .164(2) .08(2) Uani d . H(11A) .4271 -.7076 .1773 .080 Uiso calc R H(11B) .4246 -.5881 .1296 .080 Uiso calc R C(12) .3437(13) -.637(2) .113(2) .09(2) Uani d . H(12A) .3322 -.6864 .0616 .080 Uiso calc R H(12B) .3285 -.6754 .1488 .080 Uiso calc R O(13) .3154(7) -.527(2) .0859(11) .068(9) Uani d . C(14) .2483(11) -.530(3) .042(2) .078(15) Uani d . H(14A) .2347 -.5671 .0797 .080 Uiso calc R H(14B) .2315 -.5736 -.0130 .080 Uiso calc R C(15) .2269(14) -.402(3) .024(2) .10(2) Uani d . H(15A) .2411 -.3673 -.0140 .080 Uiso calc R H(15B) .1819 -.4019 -.0094 .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) .0520(10) .0350(10) .0450(10) -.0040(10) .0270(10) -.0040(10) I(2) .0500(10) .0420(10) .0470(10) -.0090(10) .0290(10) -.0040(10) I(3) .0560(10) .0440(10) .0500(10) .0140(10) .0350(10) .0110(10) Cu(1) .115(2) .064(2) .085(2) .001(2) .077(2) -.009(2) Cu(2) .139(3) .064(2) .147(3) .025(2) .123(3) .028(2) Rb(1) .0490(10) .0410(10) .0610(10) -.0070(10) .0260(10) .0070(10) O(1) .039(9) .088(14) .068(11) .016(9) .014(9) -.002(10) C(2) .05(2) .18(4) .09(2) .01(2) .01(2) .01(3) C(3) .11(3) .13(3) .13(3) .05(3) .08(3) .03(3) O(4) .13(2) .09(2) .091(15) .030(14) .068(14) .020(13) C(5) .15(3) .11(3) .08(2) .00(2) .07(2) .01(2) C(6) .18(3) .09(2) .05(2) -.03(2) .06(2) .00(2) O(7) .088(12) .076(13) .062(11) -.011(11) .039(10) -.005(11) C(8) .07(2) .10(2) .043(14) -.02(2) .012(14) .01(2) C(9) .029(12) .10(2) .07(2) .012(14) .011(12) .03(2) O(10) .057(10) .067(12) .091(12) .009(9) .043(10) .022(11) C(11) .11(2) .07(2) .10(2) .04(2) .08(2) .03(2) C(12) .09(2) .07(2) .14(3) -.04(2) .09(2) -.04(2) O(13) .069(11) .057(12) .078(11) -.008(10) .037(10) -.014(10) C(14) .07(2) .08(2) .06(2) -.03(2) .017(14) -.01(2) C(15) .12(2) .09(3) .08(2) -.01(2) .05(2) .00(2) 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) . . 2.650(4) yes I(1) Cu(2) . . 2.633(5) yes I(1) Rb(1) . . 3.632(3) yes I(2) Cu(1) . . 2.872(4) yes I(2) Cu(2) . . 2.917(4) yes I(2) Cu(1) . 3_655 2.538(5) yes I(3) Cu(1) . . 2.747(4) yes I(3) Cu(2) . . 2.745(4) yes I(3) Cu(2) . 2_655 2.529(6) yes Cu(1) Cu(2) . . 2.480(7) yes Cu(1) I(2) . 3_655 2.538(5) yes Cu(1) Cu(1) . 3_655 2.697(6) yes Cu(2) I(3) . 2_655 2.529(6) yes Cu(2) Cu(2) . 2_655 2.657(8) yes Rb(1) O(1) . . 2.858(13) no Rb(1) O(4) . . 2.87(3) no Rb(1) O(7) . . 3.01(2) no Rb(1) O(10) . . 2.85(2) no Rb(1) O(13) . . 3.01(2) no O(1) C(2) . . 1.38(4) no O(1) C(15) . . 1.39(4) no C(2) C(3) . . 1.43(5) no C(3) O(4) . . 1.33(3) no O(4) C(5) . . 1.29(5) no C(5) C(6) . . 1.45(4) no C(6) O(7) . . 1.40(4) no O(7) C(8) . . 1.39(3) no C(8) C(9) . . 1.46(4) no C(9) O(10) . . 1.39(4) no O(10) C(11) . . 1.44(4) no C(11) C(12) . . 1.41(4) no C(12) O(13) . . 1.37(3) no O(13) C(14) . . 1.43(3) no C(14) C(15) . . 1.49(4) no