#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2001850.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2001850 loop_ _publ_author_name 'Wang, Q.' 'Xu, X.' 'Wang, X.' _publ_section_title ; Structure of bis(dimethylammonium) bis(tetrabutylammonium) \b-octamolybdate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 464 _journal_page_last 467 _journal_volume 49 _journal_year 1993 _chemical_formula_moiety '2(C2 H8 N1),2(C16 H36 N1),Mo8 O26' _chemical_formula_sum 'C36 H88 Mo8 N4 O26' _chemical_formula_weight 1760.63 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 99.24(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.287(2) _cell_length_b 14.033(4) _cell_length_c 21.241(4) _cell_volume 3026.4 _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.7107 _exptl_absorpt_coefficient_mu 1.64 _exptl_crystal_density_diffrn 1.93 _exptl_crystal_F_000 1752 _[local]_cod_data_source_file cr0415.cif _[local]_cod_data_source_block cr0415_structure_1_of_1 _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Mo1 .61662(9) .24501(6) .49895(4) Mo2 .56830(8) .10599(6) .61526(4) Mo3 .32177(8) -.05807(6) .58194(4) Mo4 .36873(8) .07775(6) .46606(4) O1 .5800(9) .3603(5) .4803(4) O2 .7801(7) .2451(7) .5333(4) O3 .5022(8) .1232(5) .6826(3) O4 .7358(7) .1075(6) .6408(4) O5 .3170(7) -.0388(5) .6606(3) O6 .1602(7) -.0563(5) .5459(3) O7 .2056(6) .0692(5) .4358(3) O8 .5428(7) .2269(5) .5757(3) O9 .3661(7) -.1887(5) .5817(3) O10 .4054(7) .1983(5) .4606(3) O11 .4498(6) .0350(5) .3947(3) O12 .3624(6) .0750(5) .5574(3) O13 .5956(6) .0712(4) .5110(3) N1 .3956(8) .4409(6) .6636(4) C1 .2970(10) .5050(8) .6908(5) C2 .2780(10) .6042(9) .6632(7) C3 .1720(10) .6534(9) .6967(6) C4 .1450(10) .7540(10) .6739(8) C5 .5350(10) .4795(8) .6837(5) C6 .6470(10) .4175(9) .6655(6) C7 .7780(10) .4650(10) .6856(7) C8 .8880(10) .4020(10) .6676(8) C9 .3680(10) .4375(8) .5909(5) C10 .2290(10) .4030(10) .5617(6) C11 .2170(10) .4140(10) .4890(6) C12 .089(2) .375(2) .4540(10) C13 .3820(10) .3398(7) .6894(5) C14 .4250(10) .3301(9) .7612(5) C15 .3580(10) .2470(10) .7884(6) C16 .2090(10) .2690(10) .7923(8) N2 -.0200(10) .4137(8) .0923(5) C17 .0200(10) .445(2) .1591(7) C18 .0560(10) .3340(10) .0710(10) H1a .33(2) .510(10) .735(9) H1b .21(2) .470(10) .684(9) H2a .25(2) .600(10) .619(9) H2b .36(2) .640(10) .672(9) H3a .20(2) .560(10) .741(9) H3b .09(2) .620(10) .688(9) H4a .08(2) .780(10) .695(9) H4b .22(2) .790(10) .683(9) H4c .12(2) .750(10) .629(9) H5b .55(2) .490(10) .729(9) H5a .54(2) .540(10) .664(9) H6b .63(2) .410(10) .621(9) H6a .65(2) .360(10) .689(9) H7b .79(2) .470(10) .731(9) H7a .78(2) .530(10) .665(9) H8b .97(2) .430(10) .681(9) H8c .89(2) .340(10) .689(9) H8a .88(2) .400(10) .623(9) H9b .38(2) .500(10) .575(9) H9a .43(2) .400(10) .578(9) H10b .16(2) .440(10) .577(9) H10a .22(2) .340(10) .572(9) H11b .29(2) .380(10) .475(9) H11a .22(2) .480(10) .479(9) H12b .09(2) .380(10) .410(9) H12c .08(2) .310(10) .465(9) H12a .02(2) .410(10) .468(9) H13b .44(2) .300(10) .669(9) H13a .29(2) .320(10) .680(9) H14b .41(2) .390(10) .781(9) H14a .52(2) .320(10) .771(9) H15b .40(2) .230(10) .831(9) H15a .36(2) .190(10) .763(9) H16b .17(2) .220(10) .810(9) H16c .21(2) .320(10) .820(9) H16a .16(2) .280(10) .751(9) H2Na -.0118 .4672 .0652 H2Nb -.1105 .3953 .0868 H17a -.0353 .4969 .1683 H17b .0098 .3939 .1873 H17c .1084 .4658 .1657 H18a .0212 .3200 .0265 H18b .1450 .3511 .0737 H18c .0464 .2792 .0953 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Mo1 O1 1.694(8) Mo1 O2 1.723(9) Mo1 O8 1.922(7) Mo1 O9 1.923(7) Mo1 O10 2.290(7) Mo1 O13 2.465(6) Mo2 O3 1.696(7) Mo2 O4 1.721(8) Mo2 O8 1.893(7) Mo2 O11 1.996(7) Mo2 O12 2.314(7) Mo2 O13 2.330(6) Mo3 O5 1.700(7) Mo3 O6 1.716(7) Mo3 O9 1.889(7) Mo3 O11 2.345(7) Mo3 O12 2.001(7) Mo3 O13 2.278(6) Mo4 O7 1.702(7) Mo4 O10 1.741(7) Mo4 O11 1.938(7) Mo4 O12 1.952(7) Mo4 O13 2.377(6) Mo4 O13 2.165(6) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O1 Mo1 O2 105.3(4) O1 Mo1 O8 102.8(4) O1 Mo1 O9 103.5(4) O1 Mo1 O10 91.6(3) O1 Mo1 O13 161.7(3) O2 Mo1 O8 97.6(4) O2 Mo1 O9 98.9(4) O2 Mo1 O10 163.1(3) O2 Mo1 O13 93.1(3) O8 Mo1 O9 143.9(3) O8 Mo1 O10 77.4(3) O8 Mo1 O13 74.2(3) O9 Mo1 O10 77.6(3) O9 Mo1 O13 73.0(3) O10 Mo1 O13 70.1(2) O3 Mo2 O4 104.5(4) O3 Mo2 O8 101.6(3) O3 Mo2 O11 100.9(3) O3 Mo2 O12 91.0(3) O3 Mo2 O13 163.2(3) O4 Mo2 O8 100.9(3) O4 Mo2 O11 96.8(3) O4 Mo2 O12 162.6(3) O4 Mo2 O13 92.0(3) O8 Mo2 O11 146.9(3) O8 Mo2 O12 83.3(3) O8 Mo2 O13 78.1(3) O11 Mo2 O12 72.2(3) O11 Mo2 O13 73.4(2) O12 Mo2 O13 72.3(2) O5 Mo3 O6 104.9(3) O5 Mo3 O9 101.7(3) O5 Mo3 O11 87.6(3) O5 Mo3 O12 98.6(3) O5 Mo3 O13 159.6(3) O6 Mo3 O9 103.3(3) O6 Mo3 O11 163.5(3) O6 Mo3 O12 95.6(3) O6 Mo3 O13 94.8(3) O9 Mo3 O11 84.3(3) O9 Mo3 O12 147.6(3) O9 Mo3 O13 78.2(3) O11 Mo3 O12 71.5(3) O11 Mo3 O13 72.2(2) O12 Mo3 O13 74.2(2) O7 Mo4 O10 104.7(9) O7 Mo4 O11 101.9(3) O7 Mo4 O12 100.7(3) O7 Mo4 O13 173.7(3) O7 Mo4 O13 97.9(3) O10 Mo4 O11 97.2(3) O10 Mo4 O12 97.3(3) O10 Mo4 O13 81.6(3) O10 Mo4 O13 157.3(3) O11 Mo4 O12 149.1(3) O11 Mo4 O13 77.5(2) O11 Mo4 O13 78.5(3) O12 Mo4 O13 77.7(2) O12 Mo4 O13 77.8(3) O13 Mo4 O13 75.7(2) _cod_database_code 2001850