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01esp301
Course: CHEM 117, Fall 2009School: East Los Angeles College
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information: Further http://www.soton.ac.uk/~xservice/strat.htm University of Southampton Department of Chemistry EPSRC National Crystallography Service Table 1. Crystal data and structure refinement. Identification code Empirical formula Formula weight Temperature Wavelength Crystal system Space group Unit cell dimensions Volume Z Density (calculated) Absorption coefficient F(000) Crystal Crystal size range...
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University of Southampton Department of Chemistry
EPSRC National Crystallography Service
Table 1. Crystal data and structure refinement. Identification code Empirical formula Formula weight Temperature Wavelength Crystal system Space group Unit cell dimensions Volume Z Density (calculated) Absorption coefficient F(000) Crystal Crystal size range for data collection Index ranges Reflections collected Independent reflections Completeness to = 25.02 Max. and min. transmission Refinement method Data / restraints / parameters Goodness-of-fit on F2 Final R indices [F2 > 2 (F2)] R indices (all data) Absolute structure parameter Largest diff. peak and hole 01ESP301 C28H32N2O11S 604.62 120(2) K 0.71073 Orthorhombic P212121 a = 10.9877(7) b = 11.9703(8) c = 22.4663(18) 2954.9(4) 3 4 1.359 Mg / m3 - 0.172 mm 1 1272 Colourless Block 0.60 0.07 0.07 mm3 3.10 - 25.02 - h 11, - k 11, - l 26 12 14 26 13093 5105 [Rint = 0.2525] 99.1 % 0.9881 and 0.9038 Full-matrix least-squares on F2 5105 / 234 / 379 0.904 R1 = 0.0848, wR2 = 0.1318 R1 = 0.3088, wR2 = 0.1930 - 0.1(2) - 0.444 and - 0.366 e 3
Diffractometer: Nonius KappaCCD area detector ( scans and scans to fill Ewald sphere). Cell determination: DirAx (Duisenberg, A.J.M.(1992). J. Appl. Cryst. 25, 92-96.) Data collection: Collect (Collect: Data collection software, R. Hooft, Nonius B.V., 1998). Data reduction and cell refinement: Denzo (Z. Otwinowski & W. Minor, Methods in Enzymology (1997) Vol. 276: Macromolecular Crystallography, part A, pp. 307- 326; C. W. Carter, Jr. & R. M. Sweet, Eds., Academic Press). Absorption correction: SORTAV (R. H. Blessing, Acta Cryst. A51 (1995) 33- R. H. Blessing, J. Appl. Cryst. 30 (1997) 421- 37; 426). Structure solution: SHELXS97 (G. M. Sheldrick, Acta Cryst. (1990) A46 467- 473). Structure refinement: SHELXL97 (G. M. Sheldrick (1997), University of Gttingen, Germany). Graphics: Cameron - A Molecular Graphics Package. (D. M. Watkin, L. Pearce and C. K. Prout, Chemical Crystallography Laboratory, University of Oxford, 1993). Special details: All hydrogen atoms were placed in idealised positions and refined using a riding model.
16/05/09 04:13:38
Dr. M. E. Light
01ESP301
User: Pedro Cintas
1
Further information: http://www.soton.ac.uk/~xservice/strat.htm
Table 2. Atomic coordinates [ 104], equivalent isotropic displacement parameters [2 103] and site occupancy factors. Ueq is defined as one third of the trace of the orthogonalized Uij tensor. Atom C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 C17 C18 C19 C20 C21 C22 C23 C24 C25 C26 C27 C28 N1 N2 O1 O2 O3 O4 O5 O6 O7 O8 O9 O10 O11 S1 x 8692(9) 8589(10) 8924(10) 9411(10) 9481(11) 9134(9) 8383(10) 7700(10) 7243(10) 7668(10) 9454(11) 6673(12) 9700(10) 7170(9) 5822(9) 4295(9) 3633(9) 8223(12) 8172(9) 5320(10) 3236(12) 1973(12) 5938(9) 5740(9) 7323(15) 7731(11) 5800(11) 5163(10) 5872(9) 9017(8) 10505(7) 5121(6) 4188(6) 7260(6) 8969(7) 4065(7) 3446(7) 6269(8) 7847(10) 5378(6) 6550(7) 7370(3) y 5161(8) 5005(8) 3974(8) 3142(8) 3323(9) 4362(8) 6284(8) 6293(7) 7516(6) 8160(7) 7064(8) 5509(9) 8873(7) 9339(7) 9480(7) 8005(8) 7249(8) 10210(8) 10334(7) 10606(7) 10907(9) 10860(9) 11639(7) 11926(7) 11290(10) 10394(8) 12818(9) 13829(7) 4906(7) 8133(7) 6779(5) 8648(4) 8092(5) 9567(5) 10584(5) 10598(5) 11190(6) 11087(5) 12107(8) 12618(5) 12256(5) 7192(2) z 1504(5) 2105(5) 2344(5) 1992(5) 1393(5) 1146(5) 1236(4) 619(4) 530(4) 1065(5) 1109(5) 623(5) 651(4) 1189(4) 1021(4) 1030(5) 1438(4) 1997(5) 2664(4) 1231(4) 1452(6) 1189(5) 1006(4) 350(4) - 276(6) - 704(4) 1853(5) 2113(4) 593(4) 1050(4) 1053(3) 1343(3) 492(3) 1811(3) 1670(3) 1032(3) 1941(3) - 28(3) - 154(5) 1293(3) 2102(3) 1690(1) Ueq 26(3) 40(3) 46(3) 44(3) 54(4) 38(3) 32(3) 32(3) 34(3) 32(3) 30(3) 41(3) 42(3) 18(2) 28(3) 31(3) 43(3) 38(3) 37(3) 29(3) 44(4) 85(5) 24(3) 39(3) 70(4) 54(3) 40(3) 44(3) 56(3) 40(3) 40(2) 25(2) 40(2) 31(2) 43(2) 37(2) 53(2) 50(2) 143(4) 34(2) 40(2) 37(1) S.o.f. 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
16/05/09 04:13:38
Dr. M. E. Light
01ESP301
User: Pedro Cintas
2
Further information: http://www.soton.ac.uk/~xservice/strat.htm
Table 3. Bond lengths [] and angles []. C1- C6 C1- C2 C1- C7 C2- C3 C3- C4 C4- C5 C5- C6 C7- C11 C7- C8 C7- S1 C8- C12 C8- C9 C9- C10 C10- N2 C10- C14 C10- S1 C11- O1 C11- N2 C12- N1 C13- N2 C14- O4 C14- C15 C6- C2 C1- C6- C7 C1- C2- C7 C1- C1- C3 C2- C4- C2 C3- C5- C3 C4- C4- C6 C5- C1- C5 C6- C1- C11 C7- C1- C8 C7- C11- C8 C7- C1- S1 C7- C11- S1 C7- C8- S1 C7- C12- C9 C8- C12- C7 C8- C9- C7 C8- C10- C8 C9- N2- C10- C9 N2- C10- C14 1.341(11) 1.368(11) 1.512(12) 1.395(12) 1.380(12) 1.365(12) 1.414(12) 1.529(13) 1.576(12) 1.860(10) 1.467(14) 1.560(11) 1.503(12) 1.483(12) 1.538(11) 1.849(10) 1.211(10) 1.373(11) 1.141(12) 1.466(11) 1.427(9) 1.538(11) 121.6(10) 118.5(9) 119.8(9) 118.6(10) 121.3(11) 118.2(10) 120.8(10) 119.3(10) 116.4(9) 117.6(8) 101.4(8) 115.8(7) 101.1(6) 101.9(6) 110.7(9) 110.9(9) 105.8(7) 106.2(8) 106.3(9) 112.3(8) C15- O2 C15- C20 C16- O3 C16- O2 C16- C17 C18- O5 C18- O4 C18- C19 C20- O6 C20- C23 C21- O7 C21- O6 C21- C22 C23- O10 C23- C24 C24- O8 C25- O9 C25- O8 C25- C26 C27- O11 C27- O10 C27- C28 C9- C10- C14 N2- C10- S1 C9- C10- S1 C14- C10- S1 O1- C11- N2 O1- C11- C7 N2- C11- C7 N1- C12- C8 O4- C14- C10 O4- C14- C15 C10- C14- C15 O2- C15- C20 O2- C15- C14 C20- C15- C14 O3- C16- O2 O3- C16- C17 O2- C16- C17 O5- C18- O4 O5- C18- C19 O4- C18- C19 1.453(10) 1.531(12) 1.220(11) 1.382(10) 1.478(13) 1.188(11) 1.374(12) 1.507(12) 1.450(11) 1.499(12) 1.173(12) 1.363(12) 1.509(15) 1.472(10) 1.529(11) 1.439(10) 1.168(13) 1.308(14) 1.509(14) 1.202(11) 1.363(12) 1.515(12) 120.3(8) 100.4(7) 103.3(6) 112.0(7) 125.9(10) 125.5(9) 108.6(9) 176.3(13) 109.1(7) 106.6(7) 113.5(8) 104.9(7) 108.2(7) 111.5(8) 121.4(9) 128.2(10) 110.4(9) 123.6(11) 127.1(12) 109.3(10)
16/05/09 04:13:38
Dr. M. E. Light
01ESP301
User: Pedro Cintas
3
Further information: http://www.soton.ac.uk/~xservice/strat.htm
O6- C20- C23 O6- C20- C15 C23- C20- C15 O7- C21- O6 O7- C21- C22 O6- C21- C22 O10- C23- C20 O10- C23- C24 C20- C23- C24 O8- C24- C23 O9- C25- O8 O9- C25- C26 O8- C25- C26
109.3(8) 104.0(8) 117.3(8) 126.5(12) 124.0(13) 109.5(11) 108.7(8) 100.5(7) 116.5(8) 110.8(8) 119.5(13) 126.8(15) 113.7(11)
O11- C27- O10 O11- C27- C28 O10- C27- C28 C11- C13 N2- C11- C10 N2- C13- C10 N2- C16- C15 O2- C18- C14 O4- C21- C20 O6- C25- C24 O8- C27- O10- C23 C10- C7 S1-
124.4(10) 125.8(11) 109.8(10) 116.2(9) 111.6(8) 120.8(9) 118.4(7) 117.3(8) 114.8(9) 118.6(8) 113.7(8) 81.1(4)
16/05/09 04:13:38
Dr. M. E. Light
01ESP301
User: Pedro Cintas
4
Further information: http://www.soton.ac.uk/~xservice/strat.htm
Table 4. Anisotropic displacement parameters [2 103]. The anisotropic displacement factor exponent takes the form: - 2[h2a*2U11 + ... + 2 h k a* b* U12 ]. 2 Atom
C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 C17 C18 C19 C20 C21 C22 C23 C24 C25 C26 C27 C28 N1 N2 O1 O2 O3 O4 O5 O6 O7 O8 O9 O10 O11 S1
U11
12(6) 38(7) 37(7) 42(7) 53(8) 41(7) 38(7) 30(7) 31(7) 22(6) 25(6) 53(8) 42(7) 11(6) 33(7) 24(7) 32(7) 44(8) 31(7) 19(6) 20(7) 69(9) 14(6) 32(7) 61(8) 56(8) 45(7) 53(7) 40(8) 36(7) 22(5) 22(5) 28(5) 15(5) 37(5) 33(5) 34(5) 56(6) 100(8) 36(5) 26(5) 28(2)
U22
33(5) 32(6) 48(6) 44(6) 48(6) 37(6) 24(5) 31(5) 33(6) 30(5) 21(5) 36(6) 22(5) 21(5) 23(5) 26(5) 46(6) 29(6) 38(5) 31(5) 51(7) 90(8) 30(5) 47(6) 53(7) 55(6) 33(6) 36(5) 44(6) 43(6) 40(4) 19(3) 49(4) 43(4) 40(4) 34(4) 67(5) 38(4) 128(7) 32(4) 48(4) 39(2)
U33
33(6) 50(7) 54(7) 47(7) 62(7) 36(6) 35(6) 36(6) 37(6) 43(6) 45(6) 35(6) 62(7) 22(5) 29(6) 44(6) 51(6) 41(7) 42(6) 38(6) 61(7) 96(8) 29(6) 38(6) 96(8) 52(6) 43(7) 43(6) 85(8) 42(6) 58(5) 35(4) 42(5) 36(4) 53(5) 43(4) 58(5) 55(5) 200(8) 33(5) 47(5) 44(2)
U23
- 2(5) - 4(5) 1(6) 8(6) - 14(6) - 2(5) - 5(5) 1(5) 12(5) 10(5) 7(5) - 2(6) - 5(5) 2(4) 0(5) 2(5) - 1(5) 2(5) 1(5) - 4(5) - 2(6) - 1(7) - 1(5) - 9(5) - 11(...
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Further information: http:/www.soton.ac.uk/~xservice/strat.htmUniversity of Southampton Department of ChemistryEPSRC National Crystallography ServiceTable 1. Crystal data and structure refinement. Identification code Empirical formula Formula
Laurentian - EDUC - 3601
PSII Professional Growth Plan: Template C Name: Teacher Associate: School: University Consultant: Practicum Dates:Goal:Rationale:Indicators:Strategies:Reflections on Professional Growth: PSIII Goals: Professional Growth Plan G@ ( B * : :
UC Davis - LOG - 0410
Hi All, Last time I was at the extension office, Judy McClure and Bill Hollins were discussing the Fair Oaks Horticulture Center. "Cool Hand Bill" was saying, "What we have here is a lack of communication", or something to that effect. He thought the
UC Davis - ATT - 0410
Hi All, Last time I was at the extension office, Judy McClure and Bill Hollins were discussing the Fair Oaks Horticulture Center. "Cool Hand Bill" was saying, "What we have here is a lack of communication", or something to that effect. He thought the
Allan Hancock College - COMP - 1100
/* $Id: SelectionSort.java,v 1.2 2004/04/05 13:00:14 john Exp $ * Class: SelectionSort * Version: 1.0 * Date: 10/02/2004 * (C) Copyright The Australian National University 2004 * AVP 13/03/2002 * JNZ 11/02/2004 */import au.edu.anu.cs.Text