****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070640 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.036 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 20.3273 4.372829 0 0 1 2 20.3336 4.371488 0.0063 0.001340 22.3365 3.983187 2 0 0 2 22.3398 3.982609 0.0033 0.000578 24.4499 3.642956 1 1 1 2 24.4515 3.642714 0.0016 0.000242 25.4303 3.504491 0 2 1 2 25.4286 3.504727 -0.0017 -0.000236 27.0780 3.294582 2 2 0 2 27.0782 3.294562 0.0002 0.000021 34.0804 2.631255 2 2 1 2 34.0833 2.631036 0.0029 0.000220 36.9186 2.435028 0 4 1 2 36.9199 2.434945 0.0013 0.000083 38.1174 2.361085 2 4 0 2 38.1175 2.361080 0.0001 0.000005 40.4867 2.228088 3 1 1 2 40.4888 2.227975 0.0021 0.000113 43.6259 2.074627 1 1 2 2 43.6269 2.074581 0.0010 0.000046 44.2123 2.048439 0 2 2 2 44.2204 2.048083 0.0081 0.000356 45.3310 2.000412 1 5 1 2 45.3278 2.000545 -0.0032 -0.000132 45.5459 1.991465 4 0 0 2 45.5498 1.991304 0.0039 0.000160 46.2553 1.962536 3 3 1 2 46.2541 1.962584 -0.0012 -0.000048 47.4412 1.916170 2 0 2 2 47.4421 1.916136 0.0009 0.000034 48.2573 1.885630 4 2 0 2 48.2596 1.885545 0.0023 0.000085 49.1038 1.855061 1 3 2 2 49.0969 1.855305 -0.0069 -0.000244 50.0740 1.821343 2 2 2 2 50.0736 1.821357 -0.0004 -0.000014 50.3444 1.812185 4 0 1 2 50.3454 1.812150 0.0010 0.000035 55.7946 1.647269 4 4 0 2 55.7942 1.647281 -0.0004 -0.000012 56.5002 1.628346 2 6 1 2 56.4991 1.628376 -0.0011 -0.000030 59.6682 1.549181 3 3 2 2 59.6632 1.549299 -0.0050 -0.000119 59.9971 1.541467 4 4 1 2 59.9969 1.541471 -0.0002 -0.000004 63.1403 1.472039 4 0 2 2 63.1414 1.472016 0.0011 0.000023 63.8647 1.457068 0 0 3 2 63.8600 1.457163 -0.0047 -0.000095 66.9177 1.397776 5 3 1 2 66.9164 1.397800 -0.0013 -0.000025 67.3463 1.389913 0 8 1 2 67.3487 1.389870 0.0024 0.000043 68.5572 1.368274 2 6 2 2 68.5555 1.368303 -0.0017 -0.000029 70.6621 1.332565 2 2 3 2 70.6579 1.332634 -0.0042 -0.000069 71.7164 1.315534 4 4 2 2 71.7174 1.315518 0.0010 0.000017 72.3938 1.304878 0 4 3 2 72.3934 1.304884 -0.0004 -0.000006 73.0481 1.294790 6 2 0 2 73.0495 1.294769 0.0014 0.000021 76.7308 1.241531 6 2 1 2 76.7360 1.241459 0.0052 0.000071 79.1690 1.209282 6 4 0 2 79.1644 1.209341 -0.0046 -0.000059 81.4958 1.180517 4 8 0 2 81.4939 1.180540 -0.0019 -0.000022 86.8386 1.121054 2 6 3 2 86.8430 1.121008 0.0044 0.000045 87.5331 1.113935 6 2 2 2 87.5280 1.113987 -0.0051 -0.000052 89.8108 1.091488 4 4 3 2 89.8174 1.091425 0.0066 0.000063 rmse = 0.00004255227 A =7.9652(1) B =11.7275(3) C =4.37149(8) Alpha =90 Beta =90 Gamma =90 Volume = 408.35(1)