#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2005676.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_2005676 _journal_name_full 'Acta Crystallographica C' _journal_volume 52 _journal_year 1996 _journal_page_first 2729 _journal_page_last 2731 _publ_section_title ; Caesium Iodide Complex of 1,3-Calix[4]-bis-crown-6 ; _chemical_formula_iupac '[Cs2 I2 (C40 H60 O12)] , 2C2 H3 N' _chemical_formula_moiety 'C48 H60 Cs2 I2 O12, N2 C4 H6' _chemical_formula_sum 'C52 H66 Cs2 I2 N2 O12' _chemical_formula_weight 1430.73 _symmetry_cell_setting monoclinic _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2+y,z -x,-y,-z 1/2-x,1/2-y,-z -x,y,1/2-z 1/2-x,1/2+y,1/2-z x,-y,1/2+z 1/2+x,1/2-y,1/2+z _cell_length_a 18.150(9) _cell_length_b 17.990(9) _cell_length_c 17.365(6) _cell_angle_alpha 90. _cell_angle_beta 97.39(3) _cell_angle_gamma 90. _cell_volume 5623(7) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.690 _cell_measurement_temperature 295 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cs .48414(2) .27674(2) .04312(2) 3.769(8) I .37970(2) .34614(2) -.14078(2) 4.705(9) O1 .5878(2) .3766(1) .1760(2) 2.67(6) O2 .6253(2) .3725(2) .0161(2) 4.05(7) O3 .6134(3) .2440(2) -.0828(2) 6.6(1) O4 .5070(2) .1238(2) -.0770(2) 7.5(1) O5 .3865(2) .1298(2) .0105(2) 4.57(8) O6 .3975(2) .1853(2) .1685(2) 2.87(6) N .6808(3) .0445(4) -.2136(4) 9.2(2) C1 .6090(3) .4388(3) .1306(3) 3.9(1) C2 .6611(3) .4166(3) .0759(3) 4.2(1) C3 .6701(3) .3575(3) -.0422(3) 5.3(1) C4 .6275(4) .3152(3) -.1072(3) 5.8(1) C5 .5796(5) .1987(4) -.1465(3) 13.0(2) C6 .5574(4) .1339(5) -.1298(4) 11.5(2) C7 .4360(3) .1081(4) -.1067(3) 6.2(1) C8 .3922(3) .0795(3) -.0499(3) 6.0(2) C9 .3453(3) .1033(3) .0676(3) 5.8(1) C10 .3320(3) .1584(3) .1233(3) 4.3(1) C11 .6026(2) .3873(2) .2559(2) 2.52(9) C12 .5623(2) .4401(2) .2927(3) 2.8(1) C13 .5848(3) .4524(3) .3717(3) 3.4(1) C14 .6419(3) .4115(3) .4121(3) 3.8(1) C15 .6775(3) .3570(2) .3755(3) 3.4(1) C16 .6580(2) .3428(2) .2958(3) 2.8(1) C17 .6994(2) .2847(3) .2562(3) 3.3(1) C18 .6521(2) .2233(2) .2146(3) 2.8(1) C19 .6041(2) .1791(2) .2517(2) 2.45(9) C20 .5565(2) .1275(2) .2113(3) 2.9(1) C21 .5627(3) .1156(3) .1333(3) 3.6(1) C22 .6146(3) .1549(3) .0970(3) 4.1(1) C23 .6568(3) .2091(3) .1374(3) 3.6(1) C24 .50 .0833(4) .25 3.7(2) C25 .50 .4845(3) .25 3.3(1) C26 .7118(3) .0093(3) -.2511(3) 4.9(1) C27 .7522(3) -.0368(3) -.2978(3) 4.4(1) H1 .632 .476 .165 6.0 H2 .556 .459 .101 6.0 H3 .681 .459 .054 6.0 H4 .700 .388 .104 6.0 H5 .711 .328 -.021 6.0 H6 .688 .403 -.060 6.0 H7 .582 .341 -.122 6.0 H8 .655 .313 -.150 6.0 H9 .610 .197 -.187 6.0 H10 .534 .223 -.164 6.0 H11 .539 .108 -.176 6.0 H12 .602 .112 -.107 6.0 H13 .436 .074 -.148 6.0 H14 .413 .153 -.126 6.0 H15 .344 .066 -.073 6.0 H16 .417 .037 -.028 6.0 H17 .373 .064 .095 6.0 H18 .299 .084 .043 6.0 H19 .308 .199 .095 6.0 H20 .300 .139 .157 6.0 H21 .560 .490 .398 6.0 H22 .656 .422 .466 6.0 H23 .716 .328 .404 6.0 H24 .734 .262 .295 6.0 H25 .726 .309 .219 6.0 H26 .531 .081 .104 6.0 H27 .621 .145 .044 6.0 H28 .690 .238 .112 6.0 H29 .474 .053 .211 6.0 H30 .520 .515 .213 6.0 H31 .757 -.086 -.278 6.0 H32 .727 -.038 0.349 6.0 H33 .800 -.016 -.298 6.0 _cod_database_code 2005676