---------------------------------------------------- Data submitted: ICDD 49-2190; C14H9NO4 - 3-Amino-alizarin Notes: The original data were indexed using ITO 13 indexing routine. No zero shift. The first of the 4 final lattices was accepted as the true one. ---------------------------------------------------- Number of reflections : 28 Refinement constraints : NO Initial values : (Refinement flags on 2nd line) Zero Lambda a b c alpha beta gamma .03400 1.54056 14.7670 14.6150 13.3680 95.08 111.16 94.48 0. 0. 1. 1. 1. 1. 1. 1. Volume (A**3) : 2661.115 Final values : (Standard errors on 2nd line) Zero Lambda a b c alpha beta gamma .03400 1.54056 14.7779 14.6474 13.3723 95.10 111.09 94.52 .00000 .00000 .0029 .0017 .0023 .01 .01 .01 Volume (A**3) : 2670.790 Standard error : 26.2359 Number of cycles: 3 H K L 2Th(obs) 2Th-Zero 2Th(Calc) diff. -1 1 0 8.390 8.356 8.334 .022 -2 0 1 12.282 12.248 12.238 .010 -2 0 0 12.973 12.939 12.923 .016 -2 1 1 13.415 13.381 13.393 -.012 -1 -2 1 14.341 14.307 14.313 -.006 1 -2 1 15.380 15.346 15.353 -.006 -2 1 2 16.658 16.624 16.615 .009 -2 2 1 16.896 16.862 16.859 .003 -2 -2 1 17.820 17.786 17.771 .015 -3 -1 1 19.524 19.490 19.520 -.030 -2 2 2 19.871 19.837 19.814 .023 1 -3 1 20.148 20.114 20.094 .020 0 -1 3 21.659 21.625 21.622 .003 0 -3 2 21.889 21.855 21.855 -.001 -2 -3 1 22.693 22.659 22.657 .002 0 1 3 23.147 23.113 23.129 -.016 -2 -3 2 23.831 23.797 23.803 -.005 3 -2 1 24.668 24.634 24.631 .003 1 -4 1 25.427 25.393 25.493 -.099 1 -2 3 26.074 26.040 26.017 .023 1 4 0 26.225 26.191 26.172 .019 -2 4 1 26.975 26.941 26.934 .007 -1 -4 2 27.179 27.145 27.103 .042 1 3 2 27.510 27.476 27.483 -.007 -2 -4 1 28.137 28.103 28.109 -.006 1 -4 2 28.309 28.275 28.249 .025 -2 -2 4 28.711 28.677 28.699 -.022 3 -2 2 29.150 29.116 29.122 -.006 Sqrt(Sum(Th O-C)**2)/(Nref-Npar)) = .005986 Sqrt(Sum(2Th O-C)**2)/(Nref-Npar)) = .002993