#------------------------------------------------------------------------------ #$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011457.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_2011457 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e441 _journal_page_last e442 _publ_section_title ; A new inorganic--organic hybrid: tetraimidazolium octamolybdate(VI) containing the \b-form of the [Mo~8~O~26~]^4-^ anion ; loop_ _publ_author_name 'Gili, Pedro' "N\'u\~nez, Pedro" "Mart\'in-Zarza, Pedro" 'Lorenzo-Luis, Pablo A.' _chemical_name_common 'Tetraimidazolium octamolybdate(VI)' _chemical_formula_moiety '4C3 H5 N2 1+, Mo8 O26 4-' _chemical_formula_sum 'C12 H20 Mo8 N8 O26' _chemical_formula_iupac '(C3 H5 N2)4 [Mo8 O26]' _chemical_formula_weight 1459.88 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 9.3491(15) _cell_length_b 9.7506(12) _cell_length_c 10.3634(16) _cell_angle_alpha 83.938(11) _cell_angle_beta 75.667(12) _cell_angle_gamma 64.891(10) _cell_volume 828.8(2) _cell_formula_units_Z 1 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 2.925 _diffrn_ambient_temperature 293 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_type_symbol Mo1 .29766(3) .05761(2) .98010(2) .01380(10) Uani 1.000 Mo Mo2 .58171(3) -.02538(3) .71681(2) .01600(10) Uani 1.000 Mo Mo3 .30904(3) -.23220(3) 1.21359(2) .01890(10) Uani 1.000 Mo Mo4 .60385(3) -.31449(3) .94700(2) .01650(10) Uani 1.000 Mo O1 .5002(2) -.1145(2) 1.0909(2) .0163(5) Uani 1.000 O O2 .4325(2) -.0972(2) .84764(19) .0163(5) Uani 1.000 O O3 .7410(3) .0537(2) .6907(2) .0214(6) Uani 1.000 O O4 .4066(3) -.3233(2) 1.0410(2) .0205(6) Uani 1.000 O O5 .7238(2) -.1814(2) .87328(19) .0163(5) Uani 1.000 O O6 .6453(3) -.4055(3) .8026(2) .0259(6) Uani 1.000 O O7 .1883(2) -.0416(2) 1.0758(2) .0194(5) Uani 1.000 O O8 .6820(3) -.1734(3) .6095(2) .0260(6) Uani 1.000 O O9 .1335(3) -.2547(3) 1.2645(3) .0316(7) Uani 1.000 O O10 .4402(3) .1089(3) .6415(2) .0266(6) Uani 1.000 O O11 .4421(3) -.3624(3) 1.3004(2) .0293(7) Uani 1.000 O O12 .1648(3) .1870(3) .8966(2) .0257(6) Uani 1.000 O O13 .7409(3) -.4356(3) 1.0332(3) .0288(7) Uani 1.000 O N1 -.0036(3) -.3883(3) .6901(3) .0293(8) Uani 1.000 N N2 .1909(4) -.6004(4) .6252(4) .0379(9) Uani 1.000 N C1 .0727(5) -.5286(4) .7269(4) .0352(10) Uani 1.000 C C2 .1888(5) -.5036(5) .5199(4) .0382(11) Uani 1.000 C C3 .0653(4) -.3698(4) .5602(4) .0316(10) Uani 1.000 C N3 .1300(4) -.1150(4) .7754(3) .0361(9) Uani 1.000 N N4 .3262(4) -.3257(4) .7230(4) .0416(10) Uani 1.000 N C4 .2036(5) -.2516(5) .8185(4) .0382(11) Uani 1.000 C C5 .3316(5) -.2356(6) .6162(4) .0451(14) Uani 1.000 C C6 .2077(5) -.1000(5) .6489(5) .0421(12) Uani 1.000 C H1 .04790 -.57010 .81000 .056(7) Uiso 1.000 H H2 .25920 -.52580 .43650 .056(7) Uiso 1.000 H H3 .03290 -.28180 .50970 .056(7) Uiso 1.000 H H7 -.08420 -.31880 .73970 .052(8) Uiso 1.000 H H8 .25860 -.69360 .62530 .052(8) Uiso 1.000 H H4 .17400 -.28960 .90210 .056(7) Uiso 1.000 H H5 .40670 -.26210 .53510 .056(7) Uiso 1.000 H H6 .18080 -.01370 .59590 .056(7) Uiso 1.000 H H9 .04500 -.04470 .82030 .052(8) Uiso 1.000 H H10 .39370 -.41840 .72770 .052(8) Uiso 1.000 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 Mo1 .01180(10) .01530(10) .01470(10) -.00530(10) -.00400(10) -.00010(10) Mo2 .01760(10) .01660(10) .01260(10) -.00580(10) -.00390(10) .00010(10) Mo3 .01950(10) .01860(10) .01850(10) -.00910(10) -.00280(10) .00130(10) Mo4 .01710(10) .01370(10) .01830(10) -.00650(10) -.00270(10) -.00060(10) O1 .0164(9) .0165(8) .0161(8) -.0065(7) -.0042(7) .0001(7) O2 .0170(9) .0165(8) .0166(9) -.0075(7) -.0046(7) -.0010(7) O3 .0216(10) .0226(10) .0186(9) -.0100(8) -.0006(8) -.0004(8) O4 .0230(10) .0214(9) .0212(10) -.0144(8) -.0017(8) -.0013(8) O5 .0159(8) .0176(9) .0145(8) -.0067(7) -.0015(7) -.0021(7) O6 .0320(12) .0212(10) .0242(11) -.0118(9) -.0025(9) -.0050(8) O7 .0167(9) .0216(9) .0208(9) -.0091(8) -.0033(7) -.0002(8) O8 .0289(11) .0256(10) .0193(10) -.0066(9) -.0045(8) -.0051(8) O9 .0282(12) .0368(13) .0321(12) -.0187(11) -.0022(10) .0028(10) O10 .0258(11) .0263(11) .0228(10) -.0045(9) -.0102(9) .0036(9) O11 .0336(13) .0229(11) .0271(11) -.0068(9) -.0093(10) .0019(9) O12 .0231(10) .0237(10) .0295(11) -.0060(9) -.0134(9) .0048(9) O13 .0281(12) .0239(11) .0343(13) -.0087(9) -.0131(10) .0062(9) N1 .0220(12) .0253(13) .0307(14) -.0033(10) -.0008(10) .0002(11) N2 .0263(14) .0227(13) .058(2) -.0015(11) -.0113(14) -.0053(13) C1 .0346(18) .0328(18) .0343(18) -.0111(15) -.0095(15) .0079(14) C2 .0316(18) .051(2) .0340(18) -.0229(17) .0040(14) -.0106(16) C3 .0310(17) .0354(18) .0306(16) -.0168(14) -.0086(13) .0081(13) N3 .0236(14) .0376(16) .0407(17) -.0042(12) -.0073(12) -.0101(13) N4 .0276(15) .0294(15) .067(2) -.0032(12) -.0211(16) -.0092(15) C4 .040(2) .048(2) .0374(19) -.0269(18) -.0148(16) .0082(16) C5 .0328(19) .061(3) .038(2) -.0175(19) .0013(16) -.0163(19) C6 .045(2) .039(2) .045(2) -.0203(18) -.0142(18) .0117(17) 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 Mo1 O1 . . 2.386(2) yes Mo1 O2 . . 1.9282(19) yes Mo1 O7 . . 1.761(2) yes Mo1 O12 . . 1.690(3) yes Mo1 O1 . 2_657 2.130(2) yes Mo1 O5 . 2_657 1.9588(19) yes Mo2 O2 . . 1.992(2) yes Mo2 O3 . . 1.902(3) yes Mo2 O5 . . 2.353(2) yes Mo2 O8 . . 1.695(2) yes Mo2 O10 . . 1.703(3) yes Mo2 O1 . 2_657 2.313(2) yes Mo3 O1 . . 2.537(2) yes Mo3 O4 . . 1.913(2) yes Mo3 O7 . . 2.2857(19) yes Mo3 O9 . . 1.695(3) yes Mo3 O11 . . 1.715(3) yes Mo3 O3 . 2_657 1.917(2) yes Mo4 O1 . . 2.2936(19) yes Mo4 O2 . . 2.3645(19) yes Mo4 O4 . . 1.893(3) yes Mo4 O5 . . 2.031(2) yes Mo4 O6 . . 1.697(2) yes Mo4 O13 . . 1.701(3) yes N1 C1 . . 1.312(5) yes N1 C3 . . 1.370(5) yes N2 C1 . . 1.321(6) yes N2 C2 . . 1.364(6) yes N1 H7 . . .8601 no N2 H8 . . .8593 no N3 C6 . . 1.359(6) yes N3 C4 . . 1.302(6) yes N4 C4 . . 1.305(6) yes N4 C5 . . 1.343(6) yes N3 H9 . . .8602 no N4 H10 . . .8599 no C2 C3 . . 1.344(6) no C1 H1 . . .9308 no C2 H2 . . .9295 no C3 H3 . . .9300 no C5 C6 . . 1.344(7) no C4 H4 . . .9301 no C5 H5 . . .9305 no C6 H6 . . .9296 no