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[交流] 【求助】求用DIAMOND画三硫酸铜结构图（有icsd数据）一个15BB

diamond初学，不会画这个，重金求大牛虫虫画图呀，请画上详细结构图，以及铜与不同氧的配位状态，谢谢了！。

怎么没人呀

1三水硫酸铜，*data for ICSD #34679
CopyRight ?2005 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
         Commerce on behalf of the United States.  All rights reserved.
Coll Code 34679
Rec  Date 1980/01/01
Mod  Date 1999/06/02
Chem Name Copper Sulfate Trihydrate
Structured  Cu S O4 (H2 O)3
Sum       H6 Cu1 O7 S1
ANX       ABX7
Min Name Bonattite
D(calc)    2.67
Title    On the crystal chemistry of salt hydrates. V.The determination of the
         crystal structure of Cu S O4 (H2 O)3 (Bonattite)
Author(s) Zahrobsky, R.F.;Baur, W.H.
Reference Acta Crystallographica B (24,1968-38,1982)
         (1968), 24, 508-513
Unit Cell 5.592(5) 13.029(10) 7.341(6) 90. 97.05(12) 90.
Vol       530.81
Z          4
Space Group C 1 c 1
SG Number 9
Cryst Sys monoclinic
Pearson    mS60
Wyckoff    a9
R Value    .069
Red Cell C  5.592 7.089 7.341 87.225 82.949 66.771 265.404
Trans Red -1.000 0.000 0.000 / -0.500 -0.500 0.000 / 0.000 0.000 1.000
Comments H-positions calculated
         Compound with mineral name: Bonattite
         The structure has been assigned a PDF number: 22-249
         At least one temperature factor is implausible or
         meaningless but agrees with the value given in the paper.
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Cu 1  +2 4 a 0.5       0.3640(1) 0.5          1.       0
S 1  +6 4 a 0.2643(2) 0.1115(1) 0.4168(2)    1.       0
O 1  -2 4 a 0.1618(10)  0.1639(5) 0.2446(7)    1.       0
O 2  -2 4 a 0.8319(9) 0.3057(5) 0.0505(6)    1.       0
O 3  -2 4 a 0.4788(9) 0.0536(5) 0.3805(8)    1.       0
O 4  -2 4 a 0.0866(8) 0.9562(5) 0.9825(7)    1.       0
O 5  -2 4 a 0.3360(9) 0.3725(4) 0.2462(8)    1.       0
O 6  -2 4 a 0.6940(8) 0.0911(4) 0.0809(7)    1.       0
O 7  -2 4 a 0.7840(7) 0.3041(5) 0.4103(6)    1.       0
H 1  +1 4 a 0.428    0.397    0.151       1.       0
H 2  +1 4 a 0.174    0.355    0.192       1.       0
H 3  +1 4 a 0.635    0.093    0.2          1.       0
H 4  +1 4 a 0.604    0.04       0.003       1.       0
H 5  +1 4 a 0.93       0.276    0.476       1.       0
H 6  +1 4 a 0.795    0.304    0.28          1.       0
Lbl  Type    B11       B22       B33       B12       B13       B23
Cu1  Cu2+ 0.65(2)    0.71(3)    0.44(2)    -.17(2)    0.09(2)    -.04(4)
S1 S6+  0.52(4)    0.38(4)    0.46(4)    -.05(3)    0.09(3)    -.06(6)
O1 O2-  2.02(17) 0.55(15) 0.56(17) -.05(15) -.56(15) 0.65(19)
O2 O2-  1.88(15) 0.91(17) 0.61(12) 0.77(15) -.10(13) 0.56(22)
O3 O2-  1.40(14) 2.07(24) 1.49(17) 0.99(17) 0.82(14) 0.66(24)
O4 O2-  1.24(13) 1.14(17) 1.64(16) 0.39(15) 0.81(13) -.15(22)
O5 O2-  1.05(14) 1.06(18) 0.92(17) -.07(15) 0.18(15) 0.13(20)
O6 O2-  1.27(14) 0.90(15) 0.71(12) -.32(13) 0.55(12) -.01(22)
O7 O2-  0.75(11) 1.98(22) 0.66(12) 0.31(15) 0.25(11) -.04(25)
*end for ICSD #34679

2 五水硫酸铜*data for ICSD #60059
CopyRight ?2005 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
         Commerce on behalf of the United States.  All rights reserved.
Coll Code 60059
Rec  Date 1986/12/03
Chem Name Copper Sulfate Pentahydrate
Structured  Cu S O4 (H2 O)5
Sum       H10 Cu1 O9 S1
ANX       ABX9
D(calc)    2.28
Title    Electron density in non-ideal metal complexes. I. Copper sulphate
         pentahydrate
Author(s) Varghese, J.N.;Maslen, E.N.
Reference Acta Crystallographica B (39,1983-)
         (1985), 41, 184-190
Unit Cell 6.1224(4) 10.7223(4) 5.9681(4) 82.35(2) 107.33(2) 102.60(4)
Vol       364.01
Z          2
Space Group P -1
SG Number 2
Cryst Sys triclinic
Pearson    aP42
Wyckoff    i10 e a
R Value    .039
Red Cell P  5.968 6.122 10.722 77.399 82.35 72.669 364.013
Trans Red 0.000 0.000 -1.000 / 1.000 0.000 0.000 / 0.000 -1.000 0.000
Atom  # OX SITE    x          y          z          SOF    H
Cu 1  +2 1 a 0          0          0             1.       0
Cu 2  +2 1 e 0.5       0.5       0             1.       0
S 1  +6 2 i 0.01317(3)  0.28636(2)  0.37472(3)    1.       0
O 1  -2 2 i 0.09284(12) 0.15180(6)  0.32685(12) 1.       0
O 2  -2 2 i 0.24421(11) 0.31741(7)  0.20359(12) 1.       0
O 3  -2 2 i 0.85975(12) 0.37249(7)  0.36319(12) 1.       0
O 4  -2 2 i 0.04314(12) 0.30144(7)  0.38429(11) 1.       0
O 5  -2 2 i  0.18256(14) 0.07339(7)  0.15133(13) 1.       0
O 6  -2 2 i 0.28886(12) 0.11724(7)  0.14836(13) 1.       0
O 7  -2 2 i 0.46547(13) 0.40643(8)  0.29664(12) 1.       0
O 8  -2 2 i 0.75479(14) 0.41609(9)  0.01918(13) 1.       0
O 9  -2 2 i 0.43430(13) 0.12430(8)  0.62801(13) 1.       0
H 1  +1 2 i 0.1146(30)  0.1213(18)  0.2365(31)    1.       0
H 2  +1 2 i  0.2716(30)  0.0196(18)  0.207(3)    1.       0
H 3  +1 2 i 0.3015(29)  0.1876(16)  0.0802(29)    1.       0
H 4  +1 2 i 0.3241(27)  0.1215(15)  0.2832(27)    1.       0
H 5  +1 2 i 0.5726(27)  0.4008(15)  0.4031(26)    1.       0
H 6  +1 2 i 0.3479(28)  0.3829(16)  0.3269(26)    1.       0
H 7  +1 2 i 0.7927(26)  0.4020(15)  0.0812(28)    1.       0
H 8  +1 2 i 0.8375(28)  0.3898(17)  0.1340(28)    1.       0
H 9  +1 2 i 0.5737(28)  0.1339(17)  0.6521(29)    1.       0
H 10 +1 2 i 0.4175(29)  0.1852(17)  0.6816(30)    1.       0
Lbl  Type Beta11    Beta22    Beta33    Beta12    Beta13    Beta23
Cu1  Cu2+ 0.00953(3)  0.00276(1)  0.00969(3)  0.00068(1)  0.00267(3)  -.00104(1)
Cu2  Cu2+ 0.00825(3)  0.00320(1)  0.00820(3)  0.00183(1)  0.00324(2)  0.00073(1)
S1 S6+  0.00714(4)  0.00265(1)  0.00719(4)  0.00094(2)  0.00143(3)  -.00016(2)
O1 O2-  0.01141(16) 0.00324(5)  0.01532(17) -.00025(7)  0.00224(13) 0.00107(7)
O2 O2-  0.01046(15) 0.00380(5)  0.01397(17) 0.00033(7)  -.00228(13) -.00076(7)
O3 O2-  0.01529(18) 0.00519(6)  0.01220(16) 0.00489(9)  0.00316(14) -.00100(8)
O4 O2-  0.01377(17) 0.00500(6)  0.00942(14) 0.00254(8)  0.00514(13) 0.00053(7)
O5 O2-  0.01601(20) 0.00408(5)  0.01715(20) 0.00041(8)  0.00802(16) -.00269(8)
O6 O2-  0.01359(17) 0.00346(5)  0.01276(16) -.00006(7)  0.00201(14) -.00078(7)
O7 O2-  0.01048(16) 0.00794(8)  0.01118(16) 0.00134(9)  0.00331(13) 0.00372(9)
O8 O2-  0.01797(21) 0.00998(9)  0.00969(16) 0.00956(12) 0.00320(15) 0.00035(10)
O9 O2-  0.01033(16) 0.00527(6)  0.01719(20) 0.00120(8)  0.00319(15) -.00029(9)
H1 H1+  0.02406    0.00959    0.03091    0.00114    0.00363    -.00477
H2 H1+  0.02484    0.00975    0.02753    0.00037    0.00733    -.00151
H3 H1+  0.02913    0.00485    0.0269    -.00015    0.00422    -.0008
H4 H1+  0.02442    0.00598    0.01667    0.00099    0.00047    -.00166
H5 H1+  0.01767    0.00945    0.01888    0.00184    0.00339    0.00016
H6 H1+  0.01971    0.00683    0.01471    0.00144    0.00064    0.00091
H7 H1+  0.02024    0.00702    0.01765    0.00225    0.00348    -.0006
H8 H1+  0.01982    0.0109    0.01794    0.0037    0.00165    -.00083
H9 H1+  0.01299    0.01156    0.03014    0.0019    0.00062    -.00051
H10  H1+  0.02534    0.00473    0.03451    0.00128    0.00325    -.00097
*end for ICSD #60059
3  无水硫酸铜
*data for ICSD #15399
Coll Code 15399
Rec  Date 1980/01/01
Mod  Date 2000/07/15
Chem Name Copper Sulfate(VI)
Structured  Cu (S O4)
Sum       Cu1 O4 S1
ANX       ABX4
Min Name Chalcocyanite
D(calc)    3.91
Title    A note on the crystal structure of anhydrous copper sulphate
Author(s) Rao, B.R.
Reference Acta Crystallographica (1,1948-23,19 )
         (1961), 14, 321-322
Unit Cell 8.39 6.69 4.83 90. 90. 90.
Vol       271.1
Z          4
Space Group P n m a
SG Number 62
Cryst Sys orthorhombic
Pearson    oP24
Wyckoff    d c3 a
R Value    .143
Red Cell P  4.83 6.69 8.39 90 89.999 89.999 271.104
Trans Red 0.000 0.000 -1.000 / 0.000 1.000 0.000 / 1.000 0.000 0.000
Comments R-value for (h0l)-data, R(hk0)=0.165
         Compound with mineral name: Chalcocyanite
         The structure has been assigned a PDF number: 15-775
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Cu 1  +2 4 a 0          0          0             1.       0
S 1  +6 4 c 0.185    0.25       0.445       1.       0
O 1  -2 4 c 0.141    0.25       0.755       1.       0
O 2  -2 4 c 0.375    0.25       0.439       1.       0
O 3  -2 8 d 0.129    0.069    0.307       1.       0
*end for ICSD #15399

[ Last edited by 邹彬 on 2010-4-27 at 21:13 ]

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