****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070209 Symmetry constraint is: TRICLINIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.011 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 14.7587 6.001840 1 0 0 2 14.7555 6.003122 -0.0032 -0.001282 15.1994 5.828667 -1 1 0 2 15.1974 5.829431 -0.0020 -0.000764 18.4359 4.811444 1 -1 1 2 18.4335 4.812057 -0.0024 -0.000613 21.4627 4.138898 0 1 1 2 21.4570 4.139977 -0.0057 -0.001079 21.9606 4.046123 -1 0 2 2 21.9620 4.045871 0.0014 0.000252 25.6232 3.475210 1 1 0 2 25.6273 3.474662 0.0041 0.000549 26.5673 3.353765 -2 1 1 2 26.5642 3.354155 -0.0031 -0.000389 30.0624 2.971188 2 -1 1 2 30.0600 2.971417 -0.0024 -0.000229 30.3194 2.946576 1 0 2 2 30.3224 2.946291 0.0030 0.000285 31.3575 2.851321 -1 0 3 2 31.3651 2.850649 0.0076 0.000672 32.2772 2.772116 2 -2 1 2 32.2767 2.772154 -0.0005 -0.000039 32.9465 2.717294 -2 2 1 2 32.9534 2.716744 0.0069 0.000551 35.1022 2.555146 2 0 1 2 35.0999 2.555309 -0.0023 -0.000163 36.5717 2.455746 -2 0 3 2 36.5609 2.456444 -0.0108 -0.000698 37.3576 2.405854 2 -2 2 2 37.3548 2.406029 -0.0028 -0.000175 37.6226 2.389510 1 -2 3 2 37.6215 2.389579 -0.0011 -0.000069 38.2326 2.352765 -1 2 2 2 38.2351 2.352618 0.0025 0.000147 38.7386 2.323181 -2 1 3 2 38.7411 2.323038 0.0025 0.000143 40.0967 2.247547 -3 1 0 2 40.1026 2.247232 0.0059 0.000315 44.2383 2.046209 -2 3 1 2 44.2395 2.046158 0.0012 0.000051 44.5044 2.034587 0 0 4 2 44.5055 2.034538 0.0011 0.000049 45.6039 1.988045 1 2 1 2 45.6047 1.988011 0.0008 0.000034 48.5890 1.872626 3 -2 2 2 48.5867 1.872711 -0.0023 -0.000085 50.0758 1.820441 -2 3 2 2 50.0709 1.820610 -0.0049 -0.000168 51.2511 1.781411 0 3 1 2 51.2503 1.781436 -0.0008 -0.000025 51.5508 1.771754 0 -3 4 2 51.5523 1.771706 0.0015 0.000049 63.8248 1.457379 -4 4 0 2 63.8258 1.457358 0.0010 0.000021 rmse = 0.00003678320 A =6.9577(4) B =6.9578(3) C =8.8894(5) Alpha =104.077(4) Beta =101.209(5) Gamma =113.914(4) Volume = 360.15(3)