This journal is © The Royal Society of Chemistry 2000 1Co-STA-7 Synchrotron data PUBTABLE Version MS-DOS 25/ 4/** 14:39:57 Page 1 |-----------------------------------------| | Program PUBTABLES Version MS-DOS | | Generate crystal structure data tables | | Distributed on 24/ 5/1996;19: 8:44 | |-----------------------------------------| |---------------------------------------------------------------| | Allen C. Larson and Robert B. Von Dreele | | Manuel Lujan, Jr. Neutron Scattering Center, MS-H805 | | Los Alamos National Laboratory, Los Alamos, NM 87545 | | | | Copyright, 1994, The Regents of the University of California. | |---------------------------------------------------------------| GENLES was run on 24-APR- 0 at 18: 2:58 Total cycles run 364 The Current Least-Squares controls are Maximum number of cycles is 3 I/SigI cut-off is 1.00 Anisotropic thermal factors are defined by T = exp(h**2*astr**2*u11+... +2*h*k*astr*bstr*u12+... ) Space group P 4/n The lattice is centric primitive tetragonal Laue symmetry 4/m Multiplicity of a general site is 8 The symmetry of the point 0,0,0 contains 1bar The equivalent positions are: ( 1) X Y Z ( 2) 1/2-Y X Z ( 3) 1/2-X 1/2-Y Z ( 4) Y 1/2-X Z Lattice constants are a = 18.6401(5) b = A c = 9.37572(33) Alpha = 90 Beta = 90 Gamma = 90 Cell volume = 3257.61(17) 1Co-STA-7 Synchrotron data PUBTABLE Version MS-DOS 25/ 4/** 14:39:57 Page 2 Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn Al(1) .061192 .663125 .088136 2.58 1 8 AL 1 .8000 Co(1) .061192 .663125 .088136 2.58 1 8 CO 2 .0593 Al(2) -.048459 .830592 -.163922 2.70 1 8 AL 3 .8000 Co(2) -.048459 .830592 -.163922 2.70 1 8 CO 4 .1116 Al(3) -.046256 .437012 .335679 2.52 1 8 AL 5 .8000 Co(3) -.046256 .437012 .335679 2.52 1 8 CO 6 .0131 P(1) .057510 .556777 .328992 2.68 1 8 P 7 1.0000 P(2) -.056766 .659348 -.152109 2.68 1 8 P 8 1.0000 P(3) .071024 .833717 .086049 2.72 1 8 P 9 1.0000 O(1) .043777 .623536 .250792 4.79 1 8 O 10 1.0000 O(2) .053820 .583913 .471879 4.73 1 8 O 11 1.0000 O(3) .137223 .528171 .294375 4.65 1 8 O 12 1.0000 O(4) -.012439 .523218 .306147 4.77 1 8 O 13 1.0000 O(5) -.022275 .641689 -.005623 4.52 1 8 O 14 1.0000 O(6) -.017696 .630771 -.263575 4.61 1 8 O 15 1.0000 O(7) -.128096 .628528 -.178959 4.99 1 8 O 16 1.0000 O(8) -.076131 .735743 -.171462 5.24 1 8 O 17 1.0000 O(9) .012231 .847435 -.002963 4.92 1 8 O 18 1.0000 O(10) .146187 .852409 .010893 4.58 1 8 O 19 1.0000 O(11) .098055 .870070 .247340 5.24 1 8 O 20 1.0000 O(12) .084137 .744004 .129866 5.03 1 8 O 21 1.0000 N(1) .394800 .263800 .643100 20.00 1 8 N 22 .2838 N(2) .071700 .259800 .671900 20.00 1 8 N 23 .2838 N(3) .280300 .407200 .600500 20.00 1 8 N 24 .2838 N(4) .225100 .137300 .660600 20.00 1 8 N 25 .2838 C(1) .460100 .241200 .565500 20.00 1 8 C 26 .2838 C(2) .005200 .281800 .597400 20.00 1 8 C 27 .2838 C(3) .290600 .398600 .755600 20.00 1 8 C 28 .2838 C(4) .227000 .086100 .539600 20.00 1 8 C 29 .2838 C(5) .125800 .318700 .682700 20.00 1 8 C 30 .2838 C(6) .155100 .349700 .542000 20.00 1 8 C 31 .2838 C(7) .204000 .415700 .556500 20.00 1 8 C 32 .2838 C(8) .324800 .359800 .507100 20.00 1 8 C 33 .2838 C(9) .332900 .280000 .547000 20.00 1 8 C 34 .2838 C(10) .376600 .217400 .767000 20.00 1 8 C 35 .2838 C(11) .356200 .138200 .741100 20.00 1 8 C 36 .2838 C(12) .277700 .118300 .773500 20.00 1 8 C 37 .2838 C(13) .151200 .148600 .717100 20.00 1 8 C 38 .2838 C(14) .100500 .190400 .616400 20.00 1 8 C 39 .2838 O .250000 .750000 .342800 40.00 2(001) 4 O 40 .6389 O .176400 .744490 .462300 20.00 1 8 O 41 .7940 O .092400 .746600 .488100 20.00 1 8 O 42 .0933 O .250000 .750000 .215215 12.02 2(001) 4 O 43 .0815 1Co-STA-7 Synchrotron data PUBTABLE Version MS-DOS 25/ 4/** 14:39:57 Page 3 Thermal parameters multiplied by 100.0 are Name U11 U22 U33 U12 U13 U23 Al(1) 2.58 2.58 2.58 .00 .00 .00 Co(1) 2.58 2.58 2.58 .00 .00 .00 Al(2) 2.70 2.70 2.70 .00 .00 .00 Co(2) 2.70 2.70 2.70 .00 .00 .00 Al(3) 2.52 2.52 2.52 .00 .00 .00 Co(3) 2.52 2.52 2.52 .00 .00 .00 P(1) 2.68 2.68 2.68 .00 .00 .00 P(2) 2.68 2.68 2.68 .00 .00 .00 P(3) 2.72 2.72 2.72 .00 .00 .00 O(1) 4.79 4.79 4.79 .00 .00 .00 O(2) 4.73 4.73 4.73 .00 .00 .00 O(3) 4.65 4.65 4.65 .00 .00 .00 O(4) 4.77 4.77 4.77 .00 .00 .00 O(5) 4.52 4.52 4.52 .00 .00 .00 O(6) 4.61 4.61 4.61 .00 .00 .00 O(7) 4.99 4.99 4.99 .00 .00 .00 O(8) 5.24 5.24 5.24 .00 .00 .00 O(9) 4.92 4.92 4.92 .00 .00 .00 O(10) 4.58 4.58 4.58 .00 .00 .00 O(11) 5.24 5.24 5.24 .00 .00 .00 O(12) 5.03 5.03 5.03 .00 .00 .00 N(1) 20.00 20.00 20.00 .00 .00 .00 N(2) 20.00 20.00 20.00 .00 .00 .00 N(3) 20.00 20.00 20.00 .00 .00 .00 N(4) 20.00 20.00 20.00 .00 .00 .00 C(1) 20.00 20.00 20.00 .00 .00 .00 C(2) 20.00 20.00 20.00 .00 .00 .00 C(3) 20.00 20.00 20.00 .00 .00 .00 C(4) 20.00 20.00 20.00 .00 .00 .00 C(5) 20.00 20.00 20.00 .00 .00 .00 C(6) 20.00 20.00 20.00 .00 .00 .00 C(7) 20.00 20.00 20.00 .00 .00 .00 C(8) 20.00 20.00 20.00 .00 .00 .00 C(9) 20.00 20.00 20.00 .00 .00 .00 C(10) 20.00 20.00 20.00 .00 .00 .00 C(11) 20.00 20.00 20.00 .00 .00 .00 C(12) 20.00 20.00 20.00 .00 .00 .00 C(13) 20.00 20.00 20.00 .00 .00 .00 C(14) 20.00 20.00 20.00 .00 .00 .00 O 40.00 40.00 40.00 .00 .00 .00 O 20.00 20.00 20.00 .00 .00 .00 O 20.00 20.00 20.00 .00 .00 .00 O 12.02 12.02 12.02 .00 .00 .00