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1 entry selected.
CC=Collection Code: [AB2X4]=ANX Form: [cF56]=Pearson: [e d a]=Wyckoff Symbol: [Al2MgO4]=Structure Type:
***Click the ANX, Pearson or Wyckoff Symbol to find structures with that symbol***.
CC=281185 Help
TitleIdentification of a near-linear supramolecular water dimer, (H2 O)2, in the channel of an inorganic framework material.
AuthorsManikumari, S.;Shivaiah, V.;Das, S.K.
ReferenceInorganic Chemistry (2002) 41, 695-695
Link XRef SCOPUS Google
CompoundH22 Al1 Mo6 Na3 O32 - Hexaaquatrisodiumtrihydroxooctadecaoxohexamolybdoaluminate dihydrate [AB3C6X32] [aP192] [i62 c a] []
Cell12.0618(3), 13.1570(4), 14.1563(4), 80.785(1), 75.266(1), 68.921(1)
P1- (2) V=2021.43
RemarksR=0.021500 : T =183 :
The coordinates are those given in the paper but the atomic distances do not agree with those calculated during testing.The coordinates are probably correct.

Atom (site) Oxid. x, y, z, B, Occupancy
Mo1(2i)6
Mo2(2i)6
Mo3(2i)6
Mo4(2i)6
Mo5(2i)6
Mo6(2i)6
Mo7(2i)6
Mo8(2i)6
Mo9(2i)6
Al1(1c)3
Al2(2i)3
O1(2i)-2
O2(2i)-2
O3(2i)-2
O4(2i)-2
O5(2i)-2
O6(2i)-2
O7(2i)-2
O8(2i)-2
O9(2i)-2
O10(2i)-2
O11(2i)-2
O12(2i)-2
O13(2i)-2
O14(2i)-2
O15(2i)-2
O16(2i)-2
O17(2i)-2
O18(2i)-2
O19(2i)-2
O20(2i)-2
O21(2i)-2
O22(2i)-2
O23(2i)-2
O24(2i)-2
O25(2i)-2
O26(2i)-2
O27(2i)-2
O28(2i)-2
O29(2i)-2
O30(2i)-2
O31(2i)-2
O32(2i)-2
O33(2i)-2
Na1(2i)1
Na2(2i)1
Na3(2i)1
Na4(1a)1
Na5(2i)1
O34(2i)-2
O35(2i)-2
O36(2i)-2
O37(2i)-2
O38(2i)-2
O39(2i)-2
O40(2i)-2
O41(2i)-2
O42(2i)-2
O43(2i)-2
H1(2i)1
H2(2i)1
O44(2i)-2
H3(2i)1
H4(2i)1
O45(2i)-2
H5(2i)1
H6(2i)1
O46(2i)-2
O47(2i)-2
O48(2i)-2
H7(2i)1
H8(2i)1
H9(2i)1
H10(2i)1
H11(2i)1
H12(2i)1
H13(2i)1
H14(2i)1
H15(2i)1
H16(2i)1
H17(2i)1
H18(2i)1
H19(2i)1
H20(2i)1
H21(2i)1
H22(2i)1
H23(2i)1
H24(2i)1
H25(2i)1
H26(2i)1
H27(2i)1
H28(2i)1
H29(2i)1
H30(2i)1
H31(2i)1
H32(2i)1
H33(2i)1
0.720.480.090.011
0.89-.380.350.011
0.760.71-.010.011
0.94-.160.240.011
0.61-.380.450.011
0.38-.160.420.011
0.430.060.310.011
0.710.060.210.011
0.960.260.110.011
0.0.500.001
0.66-.160.330.001
0.81-.200.370.011.
0.910.450.120.011.
0.880.73-.120.011
0.95-.300.220.011
1.150.450.030.011.
0.71-.310.300.011.
0.57-.200.450.011.
1.05-.190.310.011
0.560.070.190.011
0.77-.390.460.011
0.940.640.030.011.
0.47-.300.390.011
1.01-.400.400.011
0.640.73-.060.011
0.320.080.250.011
0.700.630.100.011
0.820.340.050.011
0.670.190.250.011
1.01-.130.120.011
0.400.180.360.011
0.720.830.030.011
0.610.510.030.011
0.92-.500.290.011
0.54-.390.570.011
0.790.070.090.011
0.890.250.230.011
0.64-.510.410.021
0.660.450.210.021
0.31-.180.540.021
0.75-.110.210.011.
0.51-.110.290.011.
0.26-.130.360.011
1.010.140.060.021
0.400.540.110.021
0.25-.200.210.021
0.06-.130.460.021
0.000.021
0.70-.670.340.031
0.61-.010.360.011.
0.37-.010.430.011
-.14-.130.510.011.
0.85-.010.270.011
0.190.540.170.011.
0.47-.200.150.011.
0.01-.040.610.021.
0.30-.260.050.021.
0.360.610.270.021.
0.450.360.180.031.
0.520.320.200.031
0.440.310.150.031
0.12-.300.540.041.
0.05-.310.590.051
0.18-.360.520.051
0.17-.000.180.051.
1.130.030.130.061
0.230.020.190.061
-.10-.270.670.021.
0.230.410.330.031.
0.41-.070.000.041.
0.82-.180.420.021
0.70-.320.250.041
0.58-.180.500.021
0.62-.000.410.041
0.50-.140.240.051
0.75-.130.160.041
1.150.480.080.041
0.950.660.080.041
0.920.460.160.031
-.20-.080.530.011
-.14-.170.570.031
0.120.590.180.011
0.190.510.230.021
0.53-.260.140.021
0.46-.160.100.051
-.060.050.360.081
0.030.060.340.091
0.250.730.030.041
0.32-.220.020.051
0.41-.380.300.051
0.340.560.310.101
-.13-.320.670.061
-.12-.250.710.071
0.310.370.310.071
0.220.430.380.061
0.44-.09-.040.051
0.35-.020.010.101
Atom (site) Oxid. U11, U22, U33, U12, U13, U23
Mo1(2i)6
Mo2(2i)6
Mo3(2i)6
Mo4(2i)6
Mo5(2i)6
Mo6(2i)6
Mo7(2i)6
Mo8(2i)6
Mo9(2i)6
Al1(1c)3
Al2(2i)3
O1(2i)-2
O2(2i)-2
O3(2i)-2
O4(2i)-2
O5(2i)-2
O6(2i)-2
O7(2i)-2
O8(2i)-2
O9(2i)-2
O10(2i)-2
O11(2i)-2
O12(2i)-2
O13(2i)-2
O14(2i)-2
O15(2i)-2
O16(2i)-2
O17(2i)-2
O18(2i)-2
O19(2i)-2
O20(2i)-2
O21(2i)-2
O22(2i)-2
O23(2i)-2
O24(2i)-2
O25(2i)-2
O26(2i)-2
O27(2i)-2
O28(2i)-2
O29(2i)-2
O30(2i)-2
O31(2i)-2
O32(2i)-2
O33(2i)-2
Na1(2i)1
Na2(2i)1
Na3(2i)1
Na4(1a)1
Na5(2i)1
O34(2i)-2
O35(2i)-2
O36(2i)-2
O37(2i)-2
O38(2i)-2
O39(2i)-2
O40(2i)-2
O41(2i)-2
O42(2i)-2
O43(2i)-2
H1(2i)1
H2(2i)1
O44(2i)-2
H3(2i)1
H4(2i)1
O45(2i)-2
H5(2i)1
H6(2i)1
O46(2i)-2
O47(2i)-2
O48(2i)-2
H7(2i)1
H8(2i)1
H9(2i)1
H10(2i)1
H11(2i)1
H12(2i)1
H13(2i)1
H14(2i)1
H15(2i)1
H16(2i)1
H17(2i)1
H18(2i)1
H19(2i)1
H20(2i)1
H21(2i)1
H22(2i)1
H23(2i)1
H24(2i)1
H25(2i)1
H26(2i)1
H27(2i)1
H28(2i)1
H29(2i)1
H30(2i)1
H31(2i)1
H32(2i)1
H33(2i)1
0.000.010.01-0.0-0.0-0.0
0.010.000.01-0.0-0.0-0.0
0.010.010.01-0.0-0.0-0.0
0.000.010.01-0.0-0.0-0.0
0.010.010.01-0.0-0.00.00
0.000.010.01-0.0-0.0-0.0
0.000.010.01-0.0-0.0-0.0
0.010.010.01-0.0-0.00.00
0.010.010.01-0.0-0.00.00
0.000.000.01-0.0-0.0-0.0
0.000.000.01-0.0-0.0-0.0
0.010.010.00-0.0-0.0-0.0
0.010.010.00-0.0-0.0-0.0
0.010.010.01-0.0-0.0-0.0
0.010.010.01-0.0-0.0-0.0
0.010.010.00-0.0-0.0-0.0
0.010.010.01-0.0-0.0-0.0
0.010.010.00-0.0-0.0-0.0
0.010.010.01-0.0-0.0-0.0
0.010.010.01-0.0-0.00.00
0.010.010.01-0.0-0.00.00
0.010.010.00-0.0-0.0-0.0
0.010.010.01-0.0-0.0-0.0
0.010.020.01-0.0-0.00.00
0.010.020.01-0.0-0.0-0.0
0.010.020.01-0.0-0.0-0.0
0.010.010.01-0.0-0.0-0.0
0.010.010.01-0.0-0.0-0.0
0.020.010.02-0.0-0.0-0.0
0.010.020.01-0.00.000.00
0.010.010.01-0.0-0.0-0.0
0.020.010.01-0.0-0.0-0.0
0.010.020.01-0.0-0.0-0.0
0.020.010.01-0.0-0.0-0.0
0.020.020.01-0.0-0.00.00
0.010.020.01-0.0-0.00.00
0.020.020.01-0.0-0.00.00
0.020.010.02-0.0-0.0-0.0
0.020.020.01-0.00.000.00
0.020.020.01-0.00.000.00
0.010.010.00-0.0-0.0-0.0
0.010.010.00-0.0-0.0-0.0
0.010.020.02-0.0-0.0-0.0
0.020.010.02-0.0-0.0-0.0
0.010.020.02-0.0-0.0-0.0
0.010.020.02-0.0-0.0-0.0
0.010.020.02-0.0-0.0-0.0
0.030.010.01-0.0-0.0-0.0
0.050.010.01-0.00.00-0.0
0.010.010.00-0.0-0.0-0.0
0.010.010.01-0.0-0.0-0.0
0.010.020.01-0.0-0.0-0.0
0.010.010.01-0.0-0.0-0.0
0.010.020.01-0.0-0.0-0.0
0.010.020.01-0.0-0.0-0.0
0.020.030.01-0.0-0.0-0.0
0.020.020.02-0.0-0.00.00
0.030.020.02-0.0-0.00.00
0.030.020.04-0.0-0.0-0.0
000000
000000
0.020.020.05-0.0-0.00.00
000000
000000
0.050.030.09-0.0-0.00.02
000000
000000
0.030.020.010.00-0.0-0.0
0.030.030.010.01-0.0-0.0
0.050.040.010.01-0.0-0.0
000000
000000
000000
000000
000000
000000
000000
000000
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000000
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