****************************************************************************** 2007src0238 in P2(1)2(1)2(1) Sun Mar 11 2007 at 18:38:28 Sir2004 starts on: 2007src0 Used commands & directives: %data Cell 7.232 11.072 18.165 90.000 90.000 90.000 Space P 21 21 21 Content C 52 H 84 N 4 O 8 Si 4 Reflections 2007src0238.hkl Format (3i4,2f8.0) Fosquare %invariants default %phase default %end Files used in Sir2004: Channel Name 5 instruction input file Sir2004.sir 6 printer output file Sir2004.lst 30 direct access structure file 2007src0.bin 31 direct access scratch file 32 sequential scratch file 34 reflection input file 2007src0238.hkl 41 scattering factors file c:\program files\sir2004\sir2004dir\Sir2004.xen ( Release : 05.98 ) Direct access structure file has been initialized ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Sir2004 : Data routine Release 01.00 2007src0238 in P2(1)2(1)2(1) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Direct cell: a = 7.232 b = 11.072 c = 18.165 alpha = 90.000 beta = 90.000 gamma = 90.000 Cell volume = 1454.52 Crystal family : Orthorhombic Space group (noncentrosymmetric) : P 21 21 21 Symmetry-operations 1) x , y , z 2) -x+1/2, -y , z+1/2 3) x+1/2, -y+1/2, -z 4) -x , y+1/2, -z+1/2 Seminvariant condition : g g g P-lattice: (0,0,0) Allowed origin translations: ( 0 , 0 , 0 ) (1/2, 0 , 0 ) ( 0 ,1/2, 0 ) ( 0 , 0 ,1/2) ( 0 ,1/2,1/2) (1/2, 0 ,1/2) (1/2,1/2, 0 ) (1/2,1/2,1/2) Space Group Number = 19 Fourier limits : 0.000 < x < 0.500 0.000 < y < 0.500 0.000 < z < 1.000 Patterson limits : 0.000 < x < 0.500 0.000 < y < 0.500 0.000 < z < 0.500 X-ray scattering factors Unit cell contents and scattering factor constants Atom Symbol Number in cell Atomic number Hydrogen H 84 1 Carbon C 52 6 Nitrogen N 4 7 Oxygen O 8 8 Silicon Si 4 14 Wave Length = 0.7107 f = sum ( a(i) * exp(-b(i)*s2) ) i=1,4 + c a(1) b(1) a(2) b(2) a(3) b(3) a(4) b(4) c H 0.490 20.659 0.262 7.740 0.197 49.552 0.050 2.202 0.001 C 2.310 20.844 1.020 10.208 1.589 0.569 0.865 51.651 0.216 N 12.213 0.006 3.132 9.893 2.013 28.997 1.166 0.583 -11.529 O 3.049 13.277 2.287 5.701 1.546 0.324 0.867 32.909 0.251 Si 6.292 2.439 3.035 32.334 1.989 0.678 1.541 81.694 1.141 Number of atoms in asymmetric unit = 17.00 Equivalent number of equal atoms in primitive cell = 53 Volume per atom = 21.39 Syst. absent : -3 0 0 Fobs = 0.160 Sigma(Fobs) = 0.670 Syst. absent : 3 0 0 Fobs = 1.930 Sigma(Fobs) = 1.380 Syst. absent : 3 0 0 Fobs = 0.040 Sigma(Fobs) = 0.660 Syst. absent : 3 0 0 Fobs = 0.000 Sigma(Fobs) = 1.290 Syst. absent : -3 0 0 Fobs = 0.000 Sigma(Fobs) = 1.660 Syst. absent : 5 0 0 Fobs = 1.220 Sigma(Fobs) = 0.800 Syst. absent : -5 0 0 Fobs = 1.010 Sigma(Fobs) = 0.820 Syst. absent : -5 0 0 Fobs = 3.900 Sigma(Fobs) = 2.250 Syst. absent : 5 0 0 Fobs = 1.930 Sigma(Fobs) = 0.910 Syst. absent : 5 0 0 Fobs = 3.680 Sigma(Fobs) = 2.850 .... and so on Space Group Determination Routine Crystal System determination by geometrical analysis of the cell: ORTHORHOMBIC Total number of independent reflections : 17431 Total number of reflections considered: 17431 Total number of reflections greater than 3s: 17431 < fo >Total : 600.2376 < fo/sfo >Total : 27.98661 SYSTEMATIC ABSENCE EXCEPTIONS Note: Symbol # means not equal Refl. Total Condition N.Refl. N.(>3s) Sym. Op. Type Number 0 0 l 55 l#2n 27 27 1.6 0.2 _ _ 21 l#4n 41 41 554.0 1.5 ______ 0 k 0 44 k#2n 22 22 1.7 0.1 _ 21 _ k#4n 33 33 290.2 1.8 ______ h 0 0 22 h#2n 11 11 1.3 0.3 21 _ _ h#4n 19 19 75.5 1.8 ______ 0 k l 1455 k#2n 729 729 305.9 4.2 ______ l#2n 727 727 345.3 4.4 ______ k#2n,l#2n 1092 1092 306.3 4.0 ______ k+l#2n 728 728 267.9 3.4 ______ k#2n,l#2n,k+l#4n 1272 1272 344.3 4.2 ______ h 0 l 807 h#2n 399 399 437.8 4.7 ______ l#2n 415 415 334.3 4.3 ______ h#2n,l#2n 607 607 397.6 4.6 ______ h+l#2n 400 400 423.1 4.8 ______ h#2n,l#2n,h+l#4n 703 703 439.1 4.6 ______ h k 0 672 h#2n 342 342 337.8 5.4 ______ k#2n 343 343 377.7 5.4 ______ h#2n,k#2n 515 515 361.6 5.3 ______ h+k#2n 345 345 369.2 5.1 ______ h#2n,k#2n,h+k#4n 595 595 421.3 5.5 ______ h k l 17431 h+k#2n 8727 8727 303.9 4.6 ______ k+l#2n 8721 8721 224.4 4.3 ______ h+l#2n 8718 8718 312.9 4.7 ______ h+k+l#2n 8695 8695 309.2 4.6 ______ (h+k,k+l,h+l)#2n 13083 13083 280.4 4.6 ______ Extinction Group Fig.Mer P 21 21 21 0.327 P _ 21 21 0.140 P 21 21 _ 0.064 P 21 _ 21 0.057 P _ 21 _ 0.027 P _ _ 21 0.024 P n _ _ 0.016 P 21 _ _ 0.011 P _ _ n 0.007 P _ n _ 0.006 P _ _ _ 0.005 P b n _ 0.004 P n a _ 0.004 P n n _ 0.004 P _ n n 0.004 P n _ a 0.004 P _ c n 0.004 P n _ n 0.004 P _ n b 0.004 P c _ n 0.004 Systematically absent reflections analisys Number and percentage of F's > param * sigma(F) Number percentage param 31 52% 0.00 21 35% 0.50 14 23% 1.00 7 12% 1.50 2 3% 2.00 1 2% 2.50 1 2% 3.00 1 2% 3.50 0 0% 4.00 0 0% 4.50 0 0% 5.00 17431 input reflections 311 Fo(s) negative set to 0.0 1921 independent input reflections 60 systematically absent reflections rejected 9 14 23 maximum h,k,l values 0.4225 maximum s**2 = (sin(theta)/lambda)**2 0.7693 Angstrom resolution 20 reflections are not in input data Symmetry equivalent reflections merged: Rsym(F) = 3.04% Distribution of reflections Angstrom No. of No. of No. of % of resolution expected observed missing missing up to 10.0 0 0 0 0 10.0 - 8.0 2 0 2 100 8.0 - 6.0 10 9 1 10 6.0 - 5.0 38 38 0 0 5.0 - 4.0 52 51 1 2 4.0 - 3.0 217 216 1 0 3.0 - 2.5 274 274 0 0 2.5 - 2.0 672 672 0 0 2.0 - 1.8 469 469 0 0 1.8 - 1.6 837 837 0 0 1.6 - 1.4 1244 1244 0 0 1.4 - 1.3 1029 1029 0 0 1.3 - 1.2 1262 1262 0 0 1.2 - 1.1 1840 1840 0 0 1.1 - 1.0 2586 2586 0 0 1.0 - 0.9 2960 2959 1 0 0.9 - 0.8 2960 2957 3 0 0.8 - 0.7 939 928 11 1 -1.322 -1.079 -0.837 -0.594 -0.351 -0.109 * * * * * * ********************************************************* * * * * 0.035* w * ** * w * * * w * * * w * * * w * * 0.110* w* ** * *w * * * w * * * w * * * w * 0.184* * w ** * * w * * * w ********************************** * * w * y = s**2 * * * w * x = ln / sigfsq * 0.259* *w * ( w ) = wilson * * x * ( * ) = calc * * x ********************************** * w* * intercept = 0.00520 * * w * * slope = -3.25161 * 0.334* w * * b(iso) = 1.62581 * * w * * u(iso) = 0.02059 * * w * * scale = 0.99481 * * w* * scale*f(obs.)**2 = f(abs.)**2 * * *w ********************************** 0.408* * w ** * * * * ********************************************************* * * * * * * ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** pseudotranslation section *** 2007src0238 in P2(1)2(1)2(1) *** program searched for pseudo-translational symmetry *** class(es) of reflections probably affected by pseudotranslational effects: condition number of figure (m.f.s.p.) reflections of merit k+l = 2n 3323 1.162 1.39 16 % remarkable deviations (of displacive type) from ideal pseudotranslational symmetry are present: at s**2 = 0.0 m.f.s.p. = 40 % at s**2 = max m.f.s.p. = 1 % = 16 % test = 2.414 *** pseudotranslational symmetry will be neglected in subsequent steps *** ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** Final statistics section *** Distribution of with sin(th)/lambda and Resol. (Ang.) sinth/lambda 0.0650 0.1300 0.1950 0.2600 0.3250 Resol. 7.69 3.85 2.56 1.92 1.54 0.0000 0.4675 0.8265 0.8333 0.9412 number 0 40 117 245 419 sinth/lambda 0.3900 0.4550 0.5200 0.5850 0.6500 Resol. 1.28 1.10 0.96 0.85 0.77 1.0945 1.1379 1.0056 0.9491 1.0005 number 595 849 1151 1447 1768 Average values Average Numeric Graphic all data acentric centric hypercentric a. c. h. mod(E) 0.872 0.886 0.798 0.718 * E**2 1.000 1.000 1.000 1.000 E**3 1.380 1.329 1.596 1.916 * E**4 2.192 2.000 3.000 4.500 * E**5 3.902 3.323 6.383 12.260 * E**6 7.621 6.000 15.000 37.500 * mod(E**2-1) 0.775 0.736 0.968 1.145 * (E**2-1)**2 1.192 1.000 2.000 3.500 * (E**2-1)**3 3.044 2.000 8.000 26.000 * (mod(E**2-1))**3 3.503 2.415 8.691 26.903 * n(z) cumulative probability distribution z all data acentric centric hypercentric a. c. h. 0.1 0.112 0.095 0.248 0.368 * 0.2 0.206 0.181 0.345 0.463 * 0.3 0.292 0.259 0.416 0.526 * 0.4 0.365 0.330 0.473 0.574 * 0.5 0.422 0.393 0.520 0.612 * 0.6 0.473 0.451 0.561 0.643 * 0.7 0.516 0.503 0.597 0.670 * 0.8 0.558 0.551 0.629 0.694 * 0.9 0.604 0.593 0.657 0.715 * 1.0 0.639 0.632 0.683 0.733 * 1.2 0.710 0.699 0.727 0.765 * 1.4 0.763 0.753 0.763 0.791 * 1.6 0.800 0.798 0.794 0.813 * 1.8 0.833 0.835 0.820 0.832 * 2.0 0.863 0.865 0.843 0.848 * 2.2 0.889 0.889 0.862 0.863 * 2.4 0.904 0.909 0.879 0.875 * 2.6 0.922 0.926 0.893 0.886 * 2.8 0.935 0.939 0.906 0.896 * 3.0 0.944 0.950 0.917 0.905 * 3.2 0.953 0.959 0.926 0.913 * 3.4 0.960 0.967 0.935 0.920 * 3.6 0.964 0.973 0.942 0.926 * 3.8 0.972 0.978 0.949 0.932 * 4.0 0.976 0.982 0.954 0.938 * Distribution of E - number of E's .gt. limit E 0.6 0.7 0.8 0.9 1.0 1.1 1.2 1.3 1.4 1.5 number 1244 1094 958 832 691 554 443 364 288 219 E 1.6 1.7 1.8 1.9 2.0 2.1 2.2 2.3 2.4 2.5 number 169 127 90 75 53 41 32 22 17 13 Number and percentage Number and percentage of F's > param * sigma(F) of F's > limit number percentage param number percentage limit 1886 98% 0.50 192 10% 24.65 1836 96% 1.00 384 20% 18.72 1812 94% 1.50 576 30% 14.95 1800 94% 2.00 768 40% 12.10 1784 93% 2.50 960 50% 9.92 1761 92% 3.00 1152 60% 8.29 1738 90% 3.50 1344 70% 6.51 1728 90% 4.00 1536 80% 4.95 1699 88% 4.50 1728 90% 3.34 1673 87% 5.00 1920 100% 0.00 227 largest E-values > 1.480 to phase. ( 10 printed ) code h k l E fo/sig. code h k l E fo/sig. 1 8 7 0 3.111 >6 2 2 0 12 3.031 >6 3 3 4 10 2.775 >6 4 2 3 11 2.755 >6 5 4 12 0 2.720 >6 6 0 3 23 2.618 >6 7 2 1 19 2.602 >6 8 5 4 10 2.593 >6 9 1 9 0 2.586 >6 10 0 5 11 2.555 >6 . . . . . . . . . 75 smallest E-values for psi0 and negative quartets ( 10 printed ) code h k l E fo/sig. code h k l E fo/sig. 1912 4 3 4 0.031 0.92 1913 5 0 6 0.031 0.67 1914 0 10 0 0.014 0.07 1915 0 4 11 0.005 0.10 1916 0 14 2 0.000 0.00 1917 8 3 5 0.000 0.00 1918 0 8 16 0.000 0.00 1919 7 0 5 0.000 0.00 1920 0 0 4 0.000 0.00 1921 9 1 3 0.000 0.00 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Sir2004 : Invariants routine Release 01.00 2007src0238 in P2(1)2(1)2(1) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of symmetry inconsistent triplets rejected: 1 3625 strong triplets found among 227 strongest reflections (E-min = 1.480) strengthned by 43 free vectors using P-10 formula Used 15 triplets per reflection. Gmin = 0.15 Triplets statistic distribution of g - number of |g|'s .gt. limit g 0.0 0.2 0.3 0.4 0.5 0.6 0.8 1.0 1.2 1.4 no. 3625 3551 3525 3499 3480 3457 3400 3353 3284 3223 g 1.6 2.0 2.5 3.0 3.5 4.0 6.0 8.0 10.0 15.0 no. 3150 3027 2897 2723 2564 2368 1653 901 342 14 1683 Psi-zero triplets found among 227 strongest reflections and the 75 weakest reflections Quartets statistic 2036 negative quartets found ( 2036 stored ) among 1683 psi-zero relationships distribution of g - number of |g|'s .gt. limit g 0.0 0.2 0.3 0.4 0.5 0.6 0.8 1.0 1.2 1.4 no. 2036 1314 891 587 379 257 155 95 70 57 g 1.6 2.0 2.5 3.0 3.5 4.0 6.0 8.0 10.0 15.0 no. 44 24 18 10 7 4 0 0 0 0 number of relationships calculated stored positive estimated triplets 3368 3368 negative estimated triplets 194 194 psi-zero triplets 1683 1683 negative estimated quartets 1521 1521 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Sir2004 : Phase routine Release 01.00 2007src0238 in P2(1)2(1)2(1) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of Pos. Est. Triplets = 3368 with G > 0.15 Number of Neg. Est. Triplets = 148 with |G| > 0.60 Number of Neg. Est. Quartets = 1000 with |G| > 0.20 Number of refl. to phase = 227 Number of random phases = 56 Number of reflexions in LSQ = 1344 ( 70% of total, F's > 6.507 ) Number of atoms to locate = 17.00 Number of atoms used in LSQ = 20.00 Observations / Parameters = 16.80 Resolution & grid step (Ang) = 0.77 0.33 Fourier map grid points = 24 36 54 Threshold on R % = 25.00 Total number of trials = 300 Solve strategy: small-size structure ( 6-80 atoms in a.u. ) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Space Group: P 21 21 21 Cell: 7.23 11.07 18.16 0.50 0.00 0.00 Cheshire cell: 3.62 5.54 9.08 Transf. Matrix 0.00 0.50 0.00 Grid: 0.09 0.06 0.04 0.00 0.00 0.50 Grid points: 11 17 28 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of blocks to be used: 3 Block Trials to explore Procedure 1 100 10 Tangent 2 100 20 Tangent 3 100 30 Tangent Summary for Block # 1/ 3 from trial 1 to trial 100 +++++++++++++ Figures of merit ++++++++++++ Set (Trial) eFom undetermined Set (Trial) eFom undetermined 1 ( 70) 2.745 22 2 ( 42) 2.730 29 3 ( 91) 2.690 20 4 ( 84) 2.677 20 5 ( 49) 2.652 24 6 ( 21) 2.638 21 7 ( 10) 2.632 22 8 ( 100) 2.625 21 9 ( 82) 2.617 29 10 ( 63) 2.599 29 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Extending phases for Block # 1 Set 1 Trial 70 eFom = 2.745 UnDet 10% Trial 70 End of DSR - Final FOM = 4.226 R% = 26.87 23.32 17.36 12.09 11.59 14.05 15.21 15.25 15.24 15.20 15.22 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** Final interpretation *** 2007src0238 in P2(1)2(1)2(1) Assumed atomic parameters and limits for interatomic bonds and angles (interspecies and intraspecies) distances angles atomic type radius minimum maximum minimum maximum number Si 1.110 1.10 2.66 80.00 155.00 14 O 0.730 0.88 2.21 80.00 155.00 8 N 0.750 0.89 2.23 80.00 155.00 7 C 0.770 0.90 2.26 80.00 155.00 6 Tentative of peak labelling in terms of atomic species group peaks possible species range of number included chemical species assigned bond angles 1 1 Si Si 80. - 155. 2 2 O O 80. - 155. 3 1 N N 80. - 155. 4 16 C C 80. - 155. range of bond distances used to build fragments group group 1 group 2 group 3 group 4 1 (1.33-2.66) (1.10-2.21) (1.12-2.23) (1.13-2.26) 2 (0.88-1.75) (0.89-1.78) (0.90-1.80) 3 (0.90-1.80) (0.91-1.82) 4 (0.92-1.85) ------------------------------------------------------------------------------ interpeak distances up to 2.63 1) 2( 1) 1.66 8( 1) 1.88 14( 1) 1.96 17( 1) 1.96 2) 1( 1) 1.66 5( 1) 1.47 3) 7( 1) 1.19 4) 7( 1) 1.37 13( 1) 1.56 16( 1) 1.54 5) 2( 1) 1.47 7( 1) 1.52 10( 1) 1.55 6) 10( 1) 1.42 15( 1) 1.43 7) 3( 1) 1.19 4( 1) 1.37 5( 1) 1.52 8) 1( 1) 1.88 20( 1) 1.31 9) 10( 1) 1.47 11( 1) 1.43 10) 5( 1) 1.55 6( 1) 1.42 9( 1) 1.47 11) 9( 1) 1.43 12( 1) 1.47 12) 11( 1) 1.47 15( 1) 1.47 13) 4( 1) 1.56 14) 1( 1) 1.96 19( 1) 1.80 15) 6( 1) 1.43 12( 1) 1.47 16) 4( 1) 1.54 18( 1) 1.64 17) 1( 1) 1.96 18) 16( 1) 1.64 19) 14( 1) 1.80 20( 3) 1.79 20) 8( 1) 1.31 19( 3) 1.79 accepted distances in this interpretation 1) 2( 1) 1.66 8( 1) 1.88 14( 1) 1.96 17( 1) 1.96 2) 1( 1) 1.66 5( 1) 1.47 3) 7( 1) 1.19 4) 7( 1) 1.37 13( 1) 1.56 16( 1) 1.54 5) 2( 1) 1.47 7( 1) 1.52 10( 1) 1.55 6) 10( 1) 1.42 15( 1) 1.43 7) 3( 1) 1.19 4( 1) 1.37 5( 1) 1.52 8) 1( 1) 1.88 20( 1) 1.31 9) 10( 1) 1.47 11( 1) 1.43 10) 5( 1) 1.55 6( 1) 1.42 9( 1) 1.47 11) 9( 1) 1.43 12( 1) 1.47 12) 11( 1) 1.47 15( 1) 1.47 13) 4( 1) 1.56 14) 1( 1) 1.96 19( 1) 1.80 15) 6( 1) 1.43 12( 1) 1.47 16) 4( 1) 1.54 18( 1) 1.64 17) 1( 1) 1.96 18) 16( 1) 1.64 19) 14( 1) 1.80 20( 3) 1.79 20) 8( 1) 1.31 19( 3) 1.79 bond angles in this interpretation ( 2( 1) - 1 - 8( 1)) 104.5 ( 2( 1) - 1 - 14( 1)) 108.8 ( 2( 1) - 1 - 17( 1)) 110.4 ( 8( 1) - 1 - 14( 1)) 111.9 ( 8( 1) - 1 - 17( 1)) 107.8 ( 14( 1) - 1 - 17( 1)) 113.2 ( 1( 1) - 2 - 5( 1)) 124.5 ( 7( 1) - 4 - 13( 1)) 118.0 ( 7( 1) - 4 - 16( 1)) 125.8 ( 13( 1) - 4 - 16( 1)) 116.1 ( 2( 1) - 5 - 7( 1)) 108.9 ( 2( 1) - 5 - 10( 1)) 104.8 ( 7( 1) - 5 - 10( 1)) 109.7 ( 10( 1) - 6 - 15( 1)) 119.3 ( 3( 1) - 7 - 4( 1)) 122.2 ( 3( 1) - 7 - 5( 1)) 123.6 ( 4( 1) - 7 - 5( 1)) 114.2 ( 1( 1) - 8 - 20( 1)) 103.4 ( 10( 1) - 9 - 11( 1)) 119.7 ( 5( 1) - 10 - 6( 1)) 118.9 ( 5( 1) - 10 - 9( 1)) 118.2 ( 6( 1) - 10 - 9( 1)) 122.9 ( 9( 1) - 11 - 12( 1)) 117.2 ( 11( 1) - 12 - 15( 1)) 122.7 ( 1( 1) - 14 - 19( 1)) 114.1 ( 6( 1) - 15 - 12( 1)) 118.3 ( 4( 1) - 16 - 18( 1)) 78.8 ( 14( 1) - 19 - 20( 3)) 122.9 ( 8( 1) - 20 - 19( 3)) 114.0 ------------------------------------------------------------------------------ --------------------- overall plot of the structure ------------------------- ------------ projection on l.s.q. plane ---- scale : 2.30 cms/a ------------ * * 8 20 * *12 15* * * * * * 11 * * * 2 * 6 * * 1 * 9 * * 10 * * 17 * * * * * 5 14 * * * * 3 **7 * * 4 18 **16 * * 13 ---------------------------------------------------------------------------- fragment number 1 , 17 peaks included peak 1 2 3 4 5 6 7 8 9 10 11 12 13 linked to 2 1 7 7 2 10 3 1 10 5 9 11 4 8 5 13 7 15 4 20 11 6 12 15 14 16 10 5 9 17 peak 14 15 16 17 19 20 linked to 1 6 4 1 14 8 19 12 ------------------------------------------------------------------------------ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** Output section *** 2007src0238 in P2(1)2(1)2(1) Final residual value = 15.20% Serial Atom Label Height*10 x y z Occ. B[iso] Frag 1) Si Si1 321 0.275 0.243 0.131 1.000 0.56 0 2) O O1 146 0.272 0.246 0.222 1.000 0.41 0 3) O O2 130 0.015 0.424 0.237 1.000 0.79 0 4) N N1 103 -0.205 0.299 0.281 1.000 0.54 0 5) C C1 96 0.109 0.222 0.267 1.000 0.55 0 6) C C2 90 0.194 0.106 0.384 1.000 0.93 0 7) C C3 87 -0.028 0.326 0.259 1.000 0.57 0 8) C C4 86 0.501 0.170 0.107 1.000 1.33 0 9) C C5 86 0.242 0.332 0.381 1.000 1.10 0 10) C C6 84 0.182 0.218 0.347 1.000 0.43 0 11) C C7 77 0.322 0.331 0.453 1.000 1.75 0 12) C C8 77 0.340 0.214 0.490 1.000 1.62 0 13) C C9 75 -0.350 0.403 0.281 1.000 1.76 0 14) C C10 75 0.063 0.148 0.097 1.000 1.40 0 15) C C11 73 0.275 0.100 0.456 1.000 1.78 0 16) C C12 68 -0.272 0.175 0.309 1.000 1.24 0 17) C C13 64 0.278 0.408 0.092 1.000 1.52 0 18) Q Q1 19 -0.238 0.248 0.387 1.000 1.01 0 19) Q Q2 16 -0.006 0.180 0.004 1.000 1.01 0 20) Q Q3 15 0.503 0.172 0.035 1.000 1.01 0 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Final R value is 15.20% (Block 1, Set 1, # of LSQ Refinement 1)