ࡱ> %` R bjbjNN2,,@@@@T  l]]] ! ! ! ! ! ! $~hE M ]]M M E Z  M F M   ` v@ "  p 0    8]Z@ 4+"]]]E E ]]] M M M M @@ Date ___Mar 17, 2009_______________________ Name ____Gan Ong _______________________ Advisor ___Gan Ong_______________________ Phone ____886-2-2789-8648_________________ E-mail ___tgong@chem.sinica.edu.tw_______ Your Sample Code _ i10967(Pd)_______ Reaction/Re-crystallization Solvents: RT CH2Cl2/Toluene solution Proposed Structure:  EMBED ChemDraw.Document.6.0  Crystal size and shape: block, 0.20 m x 0.22 m x 0.30 m.           E F H I W a b c w x y DZ橡yqm`q[Qh$h$5o( h?2o(j`jM hyUVo(hyjhyU*hA$hA$5>*CJKHOJQJ^JaJ"hA$hA$5>*KHOJQJ^Jh]4h]4o(hdh]4o(*h Ejh Ej5>*CJKHOJQJ^JaJ"h Ejh Ej5>*KHOJQJ^JhA$hi/ hdo( h o( h]4h]4 hho( hyo(h@.o13`b  F b c x 7$8$H$gdA$ 7$8$H$gd Ejgd@.o  hT.o( h$o( h _o( hd5o(hdhdo( h$5o( 01h2P. A!"#$% Dd  0  # A"if%ؕ<D= @=if%ؕ≮-f+ N"x=|E3 I! 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"i iihhhhhnhPh2hh h! h5 gS gg h h h 2h Ph nh h h h h h i ig "iS 'i^^^^zt^pV^kB^k$^p^z]]]]]]]] ](]<]P]Z^_$^_B^ZV^Pt^<^(^ ^^P_Z_n__z_p_k_k_p`z"`@`T`h`r`w`w`$r`Bh``T`t@`_K__w`!_a_aZaPa<a(b b b%b%b bbbazapakakaplazNa0aaa```` a(a<0aPNaZla_a"&.%.%/ %/%/$%/3%/G%/`%0y%0%0%/%/%/%/%/%/%.%/%/%/&/#&/A& 0_&0s&0&0& 0&/&/&/&/&/&.%0&0U&0A&0#&0&0%0%0%1%$1%B1%V1%t1%1&1&(2%2&3d&Z2d&T3?%F=%F?QG=QGR>G=7H?7H?H=I?0JL?IL?I;?2G=2;?<3G=<3=3=3~=3j=3V=4L=14G=E4G=c4L=w4V=4j=4~=4=4=4=4=4>4>4<>4P>4;?3;?4;?l5G=6;?6>5>6!L(.LF.LZ.xLx.dL.PL.2L.L.L.K.K.J.J.J.Jx.JZ.JF.J(.J.J-J-J-J-K-K-L-L-2L-PL-dL-xL-L.L(.JO/J/L/LN0J0L1K0Kz1 Ph nh h h h h h i ig "iS 'i^^^^zt^pV^kB^k$^p^z]]]]]]]] ](]<]P]Z^_$^_B^ZV^Pt^<^(^ ^^P_Z_n__z_p_k_k_p`z"`@`T`h`r`w`w`$r`Bh``T`t@`_K__w`!_a_aZaPa<a(b b b%b%b bbbazapakakaplazNa0aaa```` a(a<0aPNaZla_a"&.%.%/ %/%/$%/3%/G%/`%0y%0%0%/%/%/%/%/%/%.%/%/%/&/#&/A& 0_&0s&0&0& 0&/&/&/&/&/&.%0&0U&0A&0#&0&0%0%0%1%$1%B1%V1%t1%1&1&(2%2&3d&Z2d&T3?%F=%F?QG=QGR>G=7H?7H?H=I?0JL?IL?I;?2G=2;?<3G=<3=3=3~=3j=3V=4L=14G=E4G=c4L=w4V=4j=4~=4=4=4=4=4here P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17073 0.00058 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for x Br Max. shift = 0.000 A for H7B Max. dU = 0.000 for C8 Least-squares cycle 16 Maximum vector length = 511 Memory required = 3255 / 282114 wR2 = 0.1905 before cycle 16 for 3947 data and 226 / 226 parameters GooF = S = 1.069; Restrained GooF = 1.069 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0906 * P )^2 + 12.21 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17073 0.00058 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for x Br Max. shift = 0.000 A for H7B Max. dU = 0.000 for C9 Least-squares cycle 17 Maximum vector length = 511 Memory required = 3255 / 282114 wR2 = 0.1905 before cycle 17 for 3947 data and 226 / 226 parameters GooF = S = 1.069; Restrained GooF = 1.069 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0906 * P )^2 + 12.21 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17073 0.00058 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for x Br Max. shift = 0.000 A for H9B Max. dU = 0.000 for C15 Least-squares cycle 18 Maximum vector length = 511 Memory required = 3255 / 282114 wR2 = 0.1905 before cycle 18 for 3947 data and 226 / 226 parameters GooF = S = 1.069; Restrained GooF = 1.069 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0906 * P )^2 + 12.21 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17073 0.00058 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for OSF Max. shift = 0.000 A for H9B Max. dU = 0.000 for C15 Least-squares cycle 19 Maximum vector length = 511 Memory required = 3255 / 282114 wR2 = 0.1905 before cycle 19 for 3947 data and 226 / 226 parameters GooF = S = 1.069; Restrained GooF = 1.069 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0906 * P )^2 + 12.21 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17073 0.00058 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for OSF Max. shift = 0.000 A for C2 Max. dU = 0.000 for C13 Least-squares cycle 20 Maximum vector length = 511 Memory required = 3255 / 282114 wR2 = 0.1905 before cycle 20 for 3947 data and 226 / 226 parameters GooF = S = 1.069; Restrained GooF = 1.069 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0906 * P )^2 + 12.21 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17073 0.00058 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for x Br Max. shift = 0.000 A for C2 Max. dU = 0.000 for N1 Largest correlation matrix elements 0.523 U11 Pd / OSF 0.516 U33 Pd / OSF 0.511 U22 Pd / OSF Idealized hydrogen atom generation before cycle 21 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H2A 0.5636 0.4568 0.3901 43 0.930 0.000 C2 C1 C3 H4A 0.6096 0.8659 0.2705 43 0.930 0.000 C4 C3 C5 H7A 0.1920 0.4728 0.3046 137 0.960 0.000 C7 C1 H7A H7B 0.3495 0.3604 0.3521 137 0.960 0.000 C7 C1 H7A H7C 0.3638 0.3904 0.2278 137 0.960 0.000 C7 C1 H7A H8A 0.7481 0.5567 0.4570 137 0.960 0.000 C8 C3 H8A H8B 0.7287 0.7279 0.4337 137 0.960 0.000 C8 C3 H8A H8C 0.8673 0.6224 0.3543 137 0.960 0.000 C8 C3 H8A H9A 0.2602 1.0084 0.1740 137 0.960 0.000 C9 C5 H9A H9B 0.3793 0.9334 0.0730 137 0.960 0.000 C9 C5 H9A H9C 0.4620 1.0105 0.1360 137 0.960 0.000 C9 C5 H9A H11A 0.0019 0.8596 0.2240 43 0.930 0.000 C11 C12 N1 H12A -0.1147 0.8602 0.0674 43 0.930 0.000 C12 C11 N2 H13A -0.0010 0.7000 -0.0921 23 0.970 0.000 C13 N2 C14 H13B 0.1934 0.5935 -0.1059 23 0.970 0.000 C13 N2 C14 H15A 0.3670 0.9250 -0.3509 43 0.930 0.000 C15 C16 C20 H16A 0.3556 0.9343 -0.5281 43 0.930 0.000 C16 C17 C15 H17A 0.1567 0.8334 -0.5701 43 0.930 0.000 C17 C18 C16 H18A -0.0326 0.7240 -0.4357 43 0.930 0.000 C18 C17 C19 H19A -0.0196 0.7075 -0.2582 43 0.930 0.000 C19 C18 C20 i10967 in P-1 ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Pd 0.50000 0.50000 0.00000 0.50000 0.00855 0.01126 0.00600 -0.00221 0.00029 -0.00212 0.00891 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 0.00032 0.00029 0.00021 0.00020 0.00021 0.00019 Br 0.32731 0.32554 0.02715 1.00000 0.02923 0.03171 0.03308 -0.00606 -0.00129 -0.01128 0.03137 0.00110 0.00010 0.00009 0.00006 0.00000 0.00043 0.00044 0.00045 0.00032 0.00031 0.00032 0.00025 N1 0.23244 0.70977 0.15324 1.00000 0.01163 0.01355 0.00757 -0.00233 0.00169 -0.00049 0.01214 0.00728 0.00065 0.00055 0.00039 0.00000 0.00229 0.00234 0.00219 0.00180 0.00175 0.00183 0.00095 N2 0.12859 0.70981 0.01725 1.00000 0.01196 0.01753 0.00764 -0.00325 -0.00068 -0.00099 0.01307 0.00721 0.00066 0.00057 0.00039 0.00000 0.00233 0.00247 0.00223 0.00185 0.00178 0.00188 0.00097 O1 0.26089 0.89149 -0.15037 1.00000 0.02380 0.01995 0.01827 -0.00549 -0.00191 -0.00729 0.02039 0.00650 0.00064 0.00051 0.00037 0.00000 0.00240 0.00230 0.00226 0.00180 0.00183 0.00186 0.00096 C1 0.40472 0.55852 0.28596 1.00000 0.01727 0.01488 0.01038 -0.00067 0.00071 -0.00438 0.01499 0.00893 0.00082 0.00067 0.00048 0.00000 0.00286 0.00283 0.00264 0.00217 0.00218 0.00225 0.00116 C2 0.53106 0.54453 0.34527 1.00000 0.01855 0.01580 0.00839 -0.00092 0.00029 -0.00364 0.01515 0.00882 0.00082 0.00068 0.00046 0.00000 0.00292 0.00284 0.00263 0.00214 0.00217 0.00227 0.00117 H2A 0.56362 0.45683 0.39012 1.00000 0.01818 0.00000 0.00000 C3 0.61049 0.65788 0.33959 1.00000 0.01743 0.02349 0.01037 -0.00501 -0.00111 -0.00626 0.01684 0.00881 0.00084 0.00073 0.00048 0.00000 0.00290 0.00317 0.00268 0.00232 0.00220 0.00241 0.00120 C4 0.55806 0.78909 0.27406 1.00000 0.02037 0.01991 0.01054 -0.00482 -0.00061 -0.00719 0.01662 0.00883 0.00085 0.00071 0.00048 0.00000 0.00303 0.00305 0.00269 0.00227 0.00225 0.00239 0.00120 H4A 0.60956 0.86590 0.27048 1.00000 0.01995 0.00000 0.00000 C5 0.43039 0.80948 0.21330 1.00000 0.01696 0.01711 0.00645 -0.00380 0.00279 -0.00543 0.01399 0.00852 0.00081 0.00067 0.00045 0.00000 0.00283 0.00289 0.00249 0.00214 0.00209 0.00226 0.00114 C6 0.35626 0.69194 0.21985 1.00000 0.01431 0.01425 0.00509 -0.00309 0.00178 -0.00320 0.01182 0.00823 0.00077 0.00065 0.00044 0.00000 0.00266 0.00272 0.00238 0.00203 0.00199 0.00211 0.00108 C7 0.31977 0.43421 0.29328 1.00000 0.02462 0.01728 0.01602 0.00215 -0.00469 -0.00910 0.01904 0.00920 0.00091 0.00071 0.00052 0.00000 0.00324 0.00301 0.00295 0.00235 0.00244 0.00250 0.00126 H7A 0.19197 0.47279 0.30460 1.00000 0.02856 0.00000 0.00000 H7B 0.34950 0.36041 0.35213 1.00000 0.02856 0.00000 0.00000 H7C 0.36381 0.39039 0.22775 1.00000 0.02856 0.00000 0.00000 C8 0.75137 0.63956 0.40178 1.00000 0.02598 0.03225 0.01904 -0.00146 -0.00905 -0.01067 0.02452 0.00974 0.00098 0.00084 0.00056 0.00000 0.00346 0.00378 0.00324 0.00275 0.00265 0.00287 0.00142 H8A 0.74811 0.55671 0.45703 1.00000 0.03677 0.00000 0.00000 H8B 0.72869 0.72792 0.43373 1.00000 0.03677 0.00000 0.00000 H8C 0.86733 0.62236 0.35430 1.00000 0.03677 0.00000 0.00000 C9 0.37826 0.95346 0.14268 1.00000 0.02909 0.01693 0.01662 0.00009 -0.00327 -0.00824 0.02102 0.00973 0.00096 0.00072 0.00053 0.00000 0.00349 0.00307 0.00306 0.00243 0.00258 0.00259 0.00132 H9A 0.26016 1.00837 0.17398 1.00000 0.03153 0.00000 0.00000 H9B 0.37933 0.93340 0.07301 1.00000 0.03153 0.00000 0.00000 H9C 0.46205 1.01048 0.13599 1.00000 0.03153 0.00000 0.00000 C10 0.27476 0.65143 0.05979 1.00000 0.01306 0.01690 0.00820 -0.00042 -0.00240 -0.00468 0.01270 0.00828 0.00077 0.00066 0.00045 0.00000 0.00269 0.00283 0.00254 0.00211 0.00205 0.00217 0.00110 C11 0.06077 0.80582 0.16667 1.00000 0.01550 0.01970 0.01266 -0.00438 0.00112 0.00057 0.01759 0.00947 0.00083 0.00071 0.00050 0.00000 0.00289 0.00306 0.00282 0.00232 0.00222 0.00234 0.00123 H11A 0.00191 0.85955 0.22404 1.00000 0.02111 0.00000 0.00000 C12 -0.00333 0.80600 0.08113 1.00000 0.01294 0.02451 0.01539 -0.00329 0.00043 -0.00006 0.01928 0.00977 0.00084 0.00075 0.00051 0.00000 0.00282 0.00330 0.00293 0.00247 0.00225 0.00240 0.00128 H12A -0.11474 0.86023 0.06745 1.00000 0.02313 0.00000 0.00000 C13 0.12169 0.69154 -0.08952 1.00000 0.01614 0.02065 0.01171 -0.00138 -0.00346 -0.00468 0.01620 0.00883 0.00084 0.00071 0.00048 0.00000 0.00284 0.00306 0.00278 0.00230 0.00220 0.00233 0.00119 H13A -0.00102 0.69999 -0.09206 1.00000 0.01945 0.00000 0.00000 H13B 0.19336 0.59354 -0.10585 1.00000 0.01945 0.00000 0.00000 C14 0.19187 0.80825 -0.17282 1.00000 0.01402 0.01446 0.01221 -0.00363 -0.00086 0.00148 0.01484 0.00890 0.00080 0.00067 0.00048 0.00000 0.00274 0.00280 0.00277 0.00220 0.00214 0.00217 0.00117 C15 0.28754 0.88337 -0.36749 1.00000 0.02310 0.02074 0.01660 -0.00348 0.00160 -0.00798 0.02062 0.00991 0.00092 0.00074 0.00053 0.00000 0.00326 0.00318 0.00309 0.00247 0.00248 0.00257 0.00131 H15A 0.36704 0.92498 -0.35086 1.00000 0.02475 0.00000 0.00000 C16 0.28005 0.88943 -0.47361 1.00000 0.03434 0.02566 0.01085 -0.00117 0.00219 -0.00854 0.02499 0.01068 0.00103 0.00080 0.00053 0.00000 0.00384 0.00353 0.00294 0.00253 0.00261 0.00292 0.00146 H16A 0.35562 0.93428 -0.52810 1.00000 0.02999 0.00000 0.00000 C17 0.16098 0.82921 -0.49882 1.00000 0.03704 0.02647 0.01282 -0.00333 -0.00484 -0.00338 0.02654 0.01080 0.00106 0.00082 0.00055 0.00000 0.00399 0.00354 0.00304 0.00260 0.00274 0.00295 0.00150 H17A 0.15672 0.83343 -0.57012 1.00000 0.03185 0.00000 0.00000 C18 0.04861 0.76296 -0.41840 1.00000 0.02828 0.02927 0.01909 -0.00313 -0.00932 -0.00837 0.02454 0.01009 0.00099 0.00082 0.00056 0.00000 0.00361 0.00366 0.00330 0.00274 0.00273 0.00286 0.00143 H18A -0.03261 0.72395 -0.43572 1.00000 0.02945 0.00000 0.00000 C19 0.05538 0.75383 -0.31198 1.00000 0.02160 0.02224 0.01270 -0.00025 -0.00158 -0.00713 0.01923 0.00950 0.00089 0.00074 0.00051 0.00000 0.00313 0.00320 0.00289 0.00238 0.00235 0.00252 0.00127 H19A -0.01957 0.70747 -0.25817 1.00000 0.02307 0.00000 0.00000 C20 0.17561 0.81474 -0.28577 1.00000 0.01748 0.01685 0.01012 -0.00094 -0.00194 -0.00323 0.01541 0.00889 0.00083 0.00068 0.00048 0.00000 0.00287 0.00288 0.00268 0.00219 0.00219 0.00229 0.00117 Final Structure Factor Calculation for i10967 in P-1 Total number of l.s. parameters = 226 Maximum vector length = 511 Memory required = 3029 / 25039 wR2 = 0.1905 before cycle 21 for 3947 data and 0 / 226 parameters GooF = S = 1.069; Restrained GooF = 1.069 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0906 * P )^2 + 12.21 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0591 for 3365 Fo > 4sig(Fo) and 0.0706 for all 3947 data wR2 = 0.1905, GooF = S = 1.069, Restrained GooF = 1.069 for all data Occupancy sum of asymmetric unit = 24.50 for non-hydrogen and 20.00 for hydrogen atoms Principal mean square atomic displacements U 0.0115 0.0100 0.0052 Pd 0.0388 0.0301 0.0252 Br 0.0185 0.0123 0.0056 N1 0.0199 0.0124 0.0069 N2 0.0260 0.0198 0.0154 O1 0.0206 0.0151 0.0092 C1 0.0217 0.0157 0.0080 C2 0.0238 0.0174 0.0093 C3 0.0230 0.0175 0.0093 C4 0.0207 0.0163 0.0049 C5 0.0171 0.0144 0.0040 C6 0.0255 0.0194 0.0123 C7 0.0335 0.0249 0.0152 C8 0.0299 0.0190 0.0142 C9 0.0173 0.0127 0.0081 C10 0.0263 0.0175 0.0090 C11 0.0292 0.0182 0.0104 C12 0.0210 0.0161 0.0115 C13 0.0220 0.0139 0.0087 C14 0.0282 0.0195 0.0141 C15 0.0391 0.0259 0.0100 C16 0.0417 0.0255 0.0124 C17 0.0299 0.0282 0.0155 C18 0.0231 0.0224 0.0122 C19 0.0200 0.0161 0.0101 C20 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.023 0.041 0.061 0.088 0.114 0.143 0.171 0.210 0.279 1.000 Number in group 411. 397. 377. 404. 391. 389. 394. 395. 394.