****************************************************************************** 2007src0831 in P2(1)/n Thu Jul 05 2007 at 12:51:48 Sir2004 starts on: 2007src0 Used commands & directives: %data Cell 7.820 19.169 11.384 90.000 100.727 90.000 Space P 1 21/n 1 Content C 68 H 72 N 4 O 12 Fe 4 Reflections 2007src0831.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 2007src0831.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 2007src0831 in P2(1)/n ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Direct cell: a = 7.820 b = 19.169 c = 11.384 alpha = 90.000 beta = 100.727 gamma = 90.000 Cell volume = 1676.66 Crystal family : Monoclinic Space group (centrosymmetric) : P 1 21/n 1 Symmetry-operations 1) x , y , z 2) -x+1/2, y+1/2, -z+1/2 3) -x , -y , -z 4) x+1/2, -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 = 14 Fourier limits : 0.000 < x < 1.000 0.000 < y < 0.250 0.000 < z < 1.000 Patterson limits : 0.000 < x < 0.500 0.000 < y < 0.500 0.000 < z < 1.000 X-ray scattering factors Unit cell contents and scattering factor constants Atom Symbol Number in cell Atomic number Hydrogen H 72 1 Carbon C 68 6 Nitrogen N 4 7 Oxygen O 12 8 Iron Fe 4 26 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 Fe 11.769 4.761 7.357 0.307 3.522 15.354 2.305 76.880 1.037 Number of atoms in asymmetric unit = 22.00 Equivalent number of equal atoms in primitive cell = 28 Volume per atom = 19.05 Syst. absent : -3 0 0 Fobs = 7.572 Sigma(Fobs) = 3.706 Syst. absent : 3 0 0 Fobs = 8.786 Sigma(Fobs) = 6.216 Syst. absent : -3 0 0 Fobs = 2.687 Sigma(Fobs) = 2.669 Syst. absent : 3 0 0 Fobs = 0.000 Sigma(Fobs) = 3.243 Syst. absent : -5 0 0 Fobs = 0.000 Sigma(Fobs) = 6.646 Syst. absent : 5 0 0 Fobs = 0.699 Sigma(Fobs) = 2.948 Syst. absent : -5 0 0 Fobs = 9.053 Sigma(Fobs) = 6.086 Syst. absent : 7 0 0 Fobs = 0.000 Sigma(Fobs) = 6.082 Syst. absent : -7 0 0 Fobs = 0.000 Sigma(Fobs) = 6.008 Syst. absent : 7 0 0 Fobs = 0.000 Sigma(Fobs) = 15.238 .... and so on Space Group Determination Routine Crystal System determination by geometrical analysis of the cell: MONOCLINIC Unique axis b Total number of independent reflections : 22137 Total number of reflections considered: 22137 Total number of reflections greater than 3s: 22044 < fo >Total : 567.5442 < fo/sfo >Total : 12.88394 SYSTEMATIC ABSENCE EXCEPTIONS Note: Symbol # means not equal Refl. Total Condition N.Refl. N.(>3s) Sym. Op. Type Number 0 0 l 48 l#2n 23 23 3.0 0.2 ______ 0 k 0 64 k#2n 33 33 2.2 0.1 _ 21 _ h 0 0 26 h#2n 11 11 3.0 0.2 ______ 0 k l 1964 k#2n 980 980 430.0 2.6 ______ l#2n 965 965 370.8 2.5 ______ k#2n,l#2n 1459 1459 410.8 2.6 ______ k+l#2n 973 973 431.1 2.6 ______ h 0 l 676 h#2n 338 338 364.3 1.7 ______ l#2n 333 333 369.5 1.7 ______ h#2n,l#2n 503 503 245.7 1.2 ______ h+l#2n 335 335 3.0 0.1 _ n _ h k 0 1052 h#2n 522 522 359.2 2.5 ______ k#2n 522 522 312.5 2.4 ______ h#2n,k#2n 788 788 337.0 2.4 ______ h+k#2n 532 532 339.2 2.5 ______ h k l 22044 h+k#2n 11021 11021 289.3 2.2 ______ k+l#2n 10993 10993 297.9 2.1 ______ h+l#2n 11004 11004 253.7 2.1 ______ h+k+l#2n 11029 11029 265.5 2.1 ______ Extinction Group Fig.Mer P 1 21/n 1 0.699 P 1 21 1 0.109 P 1 21/c 1 0.081 P 1 21/a 1 0.081 P 1 n 1 0.080 I 1 _ 1 0.078 P 1 _ 1 0.012 P 1 a 1 0.009 P 1 c 1 0.009 C 1 _ 1 0.009 A 1 _ 1 0.009 A 1 n 1 0.009 C 1 c 1 0.009 I 1 a 1 0.009 Systematically absent reflections analisys Number and percentage of F's > param * sigma(F) Number percentage param 178 48% 0.00 100 27% 0.50 44 12% 1.00 17 5% 1.50 9 2% 2.00 2 1% 2.50 0 0% 3.00 0 0% 3.50 0 0% 4.00 0 0% 4.50 0 0% 5.00 22137 input reflections 1849 Fo(s) negative set to 0.0 3835 independent input reflections 369 systematically absent reflections rejected 10 24 14 maximum h,k,l values 0.4227 maximum s**2 = (sin(theta)/lambda)**2 0.7690 Angstrom resolution 17 reflections are not in input data Symmetry equivalent reflections merged: Rsym(F) = 6.97% 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 8 2 20 6.0 - 5.0 35 34 1 3 5.0 - 4.0 95 95 0 0 4.0 - 3.0 310 310 0 0 3.0 - 2.5 347 347 0 0 2.5 - 2.0 863 863 0 0 2.0 - 1.8 714 714 0 0 1.8 - 1.6 918 918 0 0 1.6 - 1.4 1720 1720 0 0 1.4 - 1.3 1223 1223 0 0 1.3 - 1.2 1828 1828 0 0 1.2 - 1.1 2238 2238 0 0 1.1 - 1.0 3103 3103 0 0 1.0 - 0.9 3651 3651 0 0 0.9 - 0.8 3539 3538 1 0 0.8 - 0.7 1189 1178 11 1 -2.303 -2.048 -1.793 -1.539 -1.284 -1.029 * * * * * * ********************************************************* * * * * 0.030* w * ** * w * * * w * * * * w * * * w * 0.106* * w ** * w* * * w * * * w * * * w* * 0.182* w* ** * w* * * w * ********************************** * w* * y = s**2 * * * w * x = ln / sigfsq * 0.258* * w * ( w ) = wilson * * * w * ( * ) = calc * * * w ********************************** * x * intercept = -0.93901 * * * w * slope = -3.04574 * 0.334* * w * b(iso) = 1.52287 * * * w * u(iso) = 0.01929 * * x * scale = 2.55746 * * w * * scale*f(obs.)**2 = f(abs.)**2 * * w * ********************************** 0.410* w * ** * * * * ********************************************************* * * * * * * ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** pseudotranslation section *** 2007src0831 in P2(1)/n *** program searched for pseudo-translational symmetry *** *** no pseudo-translational symmetry has been found *** ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** Final statistics section *** Distribution of with sin(th)/lambda and Resol. (Ang.) sinth/lambda 0.0650 0.1300 0.1950 0.2601 0.3251 Resol. 7.69 3.85 2.56 1.92 1.54 0.0000 1.1913 0.7413 0.8016 1.2073 number 0 41 140 273 464 sinth/lambda 0.3901 0.4551 0.5201 0.5851 0.6502 Resol. 1.28 1.10 0.96 0.85 0.77 0.9583 0.9466 1.0341 1.0914 0.9368 number 684 970 1277 1660 2036 Average values Average Numeric Graphic all data acentric centric hypercentric a. c. h. mod(E) 0.822 0.886 0.798 0.718 * E**2 1.000 1.000 1.000 1.000 E**3 1.520 1.329 1.596 1.916 * E**4 2.679 2.000 3.000 4.500 * E**5 5.263 3.323 6.383 12.260 * E**6 11.262 6.000 15.000 37.500 * mod(E**2-1) 0.923 0.736 0.968 1.145 * (E**2-1)**2 1.679 1.000 2.000 3.500 * (E**2-1)**3 5.226 2.000 8.000 26.000 * (mod(E**2-1))**3 5.851 2.415 8.691 26.903 * n(z) cumulative probability distribution z all data acentric centric hypercentric a. c. h. 0.1 0.200 0.095 0.248 0.368 * 0.2 0.303 0.181 0.345 0.463 * 0.3 0.388 0.259 0.416 0.526 * 0.4 0.452 0.330 0.473 0.574 * 0.5 0.506 0.393 0.520 0.612 * 0.6 0.548 0.451 0.561 0.643 * 0.7 0.587 0.503 0.597 0.670 * 0.8 0.618 0.551 0.629 0.694 * 0.9 0.644 0.593 0.657 0.715 * 1.0 0.672 0.632 0.683 0.733 * 1.2 0.719 0.699 0.727 0.765 * 1.4 0.754 0.753 0.763 0.791 * 1.6 0.785 0.798 0.794 0.813 * 1.8 0.814 0.835 0.820 0.832 * 2.0 0.840 0.865 0.843 0.848 * 2.2 0.861 0.889 0.862 0.863 * 2.4 0.881 0.909 0.879 0.875 * 2.6 0.900 0.926 0.893 0.886 * 2.8 0.914 0.939 0.906 0.896 * 3.0 0.921 0.950 0.917 0.905 * 3.2 0.930 0.959 0.926 0.913 * 3.4 0.939 0.967 0.935 0.920 * 3.6 0.947 0.973 0.942 0.926 * 3.8 0.953 0.978 0.949 0.932 * 4.0 0.959 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 2199 1921 1684 1457 1257 1072 924 772 635 516 E 1.6 1.7 1.8 1.9 2.0 2.1 2.2 2.3 2.4 2.5 number 390 317 255 201 156 117 85 68 47 27 Number and percentage Number and percentage of F's > param * sigma(F) of F's > limit number percentage param number percentage limit 3349 87% 0.50 383 10% 24.23 3058 80% 1.00 766 20% 17.56 2981 78% 1.50 1149 30% 13.80 2939 77% 2.00 1532 40% 10.89 2880 75% 2.50 1915 50% 8.48 2780 72% 3.00 2298 60% 6.64 2689 70% 3.50 2681 70% 5.05 2591 68% 4.00 3064 80% 3.86 2516 66% 4.50 3447 90% 2.44 2448 64% 5.00 3830 100% 0.00 249 largest E-values > 1.807 to phase. ( 10 printed ) code h k l E fo/sig. code h k l E fo/sig. 1 1 11 -10 3.374 >6 2 7 13 5 3.338 >6 3 3 7 7 3.172 >6 4 7 7 5 3.153 >6 5 4 7 2 3.100 >6 6 7 13 3 2.948 >6 7 3 6 3 2.846 >6 8 4 20 -2 2.812 >6 9 1 20 -3 2.800 >6 10 3 13 7 2.791 >6 . . . . . . . . . 726 smallest E-values for psi0 and negative quartets ( 10 printed ) code h k l E fo/sig. code h k l E fo/sig. 3826 5 13 -6 0.000 0.00 3827 7 0 -7 0.000 0.00 3828 5 9 10 0.000 0.00 3829 8 6 5 0.000 0.00 3830 8 1 4 0.000 0.00 3831 6 5 -13 0.000 0.00 3832 8 7 5 0.000 0.00 3833 8 4 5 0.000 0.00 3834 6 19 1 0.000 0.00 3835 6 18 2 0.000 0.00 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Sir2004 : Invariants routine Release 01.00 2007src0831 in P2(1)/n ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 3334 strong triplets found among 249 strongest reflections (E-min = 1.807) strengthned by 36 free vectors using P-10 formula Used 13 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 1.6 no. 3334 3334 3334 3333 3332 3332 3331 3329 3329 3329 g 2.0 2.5 3.0 3.5 4.0 5.0 6.0 7.0 9.0 10.0 no. 3329 3326 3316 3303 3301 3273 3211 3097 2744 2513 5206 Psi-zero triplets found among 249 strongest reflections and the 726 weakest reflections Quartets statistic 3772 negative quartets found ( 3772 stored ) among 5206 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 1.6 no. 3772 3727 3698 3674 3624 3579 3452 3282 3101 2748 g 2.0 2.5 3.0 3.5 4.0 5.0 6.0 7.0 9.0 10.0 no. 2378 1907 1487 1126 869 522 323 217 82 51 number of relationships calculated stored positive estimated triplets 3331 3331 negative estimated triplets 3 3 psi-zero triplets 5206 5206 negative estimated quartets 2853 2853 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Sir2004 : Phase routine Release 01.00 2007src0831 in P2(1)/n ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of Pos. Est. Triplets = 3331 with G > 0.46 Number of Neg. Est. Triplets = 2 with |G| > 0.60 Number of Neg. Est. Quartets = 1000 with |G| > 0.20 Number of refl. to phase = 249 Number of random phases = 83 Number of reflexions in LSQ = 2680 ( 70% of total, F's > 5.048 ) Number of atoms to locate = 22.00 Number of atoms used in LSQ = 26.00 Observations / Parameters = 25.77 Resolution & grid step (Ang) = 0.77 0.33 Fourier map grid points = 24 60 36 Threshold on R % = 25.00 Total number of trials = 300 Solve strategy: small-size structure ( 6-80 atoms in a.u. ) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Space Group: P 1 21/n 1 Cell: 7.82 19.17 11.38 0.50 0.00 0.00 Cheshire cell: 3.91 9.58 5.69 Transf. Matrix 0.00 0.50 0.00 Grid: 0.09 0.03 0.06 0.00 0.00 0.50 Grid points: 12 29 18 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 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 ( 68) 3.774 1 2 ( 12) 3.694 6 3 ( 84) 3.385 0 4 ( 77) 3.384 0 5 ( 67) 3.384 0 6 ( 1) 3.384 0 7 ( 92) 3.384 0 8 ( 72) 3.384 0 9 ( 20) 3.381 0 10 ( 93) 3.377 0 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Extending phases for Block # 1 Set 1 Trial 68 eFom = 3.774 UnDet 1 Trial 68 End of DSR - Final FOM = 2.927 R% = 49.54 47.75 46.80 47.84 48.32 49.52 42.33 41.43 41.15 40.30 40.31 RELAX procedure ends. Translation applied: 0.2984 0.0000 0.0878 Final FOM = 5.018 improved by RELAX. R% = 34.93 22.58 20.38 15.91 16.89 17.91 13.09 12.81 12.83 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** Final interpretation *** 2007src0831 in P2(1)/n Assumed atomic parameters and limits for interatomic bonds and angles (interspecies and intraspecies) distances angles atomic type radius minimum maximum minimum maximum number Fe 1.170 1.14 2.81 55.00 180.00 26 O 0.730 0.88 2.28 80.00 155.00 8 N 0.750 0.89 2.30 80.00 155.00 7 C 0.770 0.90 2.33 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 Fe Fe 55. - 180. 2 3 O O 80. - 155. 3 1 N N 80. - 155. 4 21 C C 80. - 155. range of bond distances used to build fragments group group 1 group 2 group 3 group 4 1 (1.40-2.81) (1.14-2.28) (1.15-2.30) (1.16-2.33) 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 2.75 1) 6( 1) 2.05 7( 1) 2.05 8( 1) 2.09 9( 1) 2.08 10( 1) 2.04 15( 1) 2.05 16( 1) 2.05 17( 1) 2.03 19( -2) 2.03 20( 1) 2.03 2) 14( 1) 1.77 3) 18( 1) 1.24 4) 23( 1) 1.24 25( 1) 1.32 5) 23( 1) 1.30 6) 1( 1) 2.05 8( 1) 1.43 20( 1) 1.44 7) 1( 1) 2.05 10( 1) 1.44 15( 1) 1.43 8) 1( 1) 2.09 6( 1) 1.43 9( 1) 1.43 9) 1( 1) 2.08 8( 1) 1.43 17( 1) 1.44 10) 1( 1) 2.04 7( 1) 1.44 19( -2) 1.43 11) 13( 1) 1.54 21( 1) 1.52 22( 1) 1.55 12) 13( 1) 1.47 18( 1) 1.35 13) 11( 1) 1.54 12( 1) 1.47 14( 1) 1.54 14) 2( 1) 1.77 13( 1) 1.54 15) 1( 1) 2.05 7( 1) 1.43 16( 1) 1.44 16) 1( 1) 2.05 15( 1) 1.44 19( -2) 1.43 17) 1( 1) 2.03 9( 1) 1.44 20( 1) 1.47 23( -2) 1.50 18) 3( 1) 1.24 12( 1) 1.35 20( 1) 1.48 19) 1( -2) 2.03 10( -2) 1.43 16( -2) 1.43 20) 1( 1) 2.03 6( 1) 1.44 17( 1) 1.47 18( 1) 1.48 21) 11( 1) 1.52 26( 1) 1.76 22) 11( 1) 1.55 24( 1) 1.42 23) 4( 1) 1.24 5( 1) 1.30 17( -2) 1.50 24) 22( 1) 1.42 25) 4( 1) 1.32 26) 21( 1) 1.76 accepted distances in this interpretation 1) 6( 1) 2.05 7( 1) 2.05 8( 1) 2.09 9( 1) 2.08 10( 1) 2.04 15( 1) 2.05 16( 1) 2.05 17( 1) 2.03 19( -2) 2.03 20( 1) 2.03 2) 14( 1) 1.77 3) 18( 1) 1.24 4) 23( 1) 1.24 25( 1) 1.32 5) 23( 1) 1.30 6) 1( 1) 2.05 8( 1) 1.43 20( 1) 1.44 7) 1( 1) 2.05 10( 1) 1.44 15( 1) 1.43 8) 1( 1) 2.09 6( 1) 1.43 9( 1) 1.43 9) 1( 1) 2.08 8( 1) 1.43 17( 1) 1.44 10) 1( 1) 2.04 7( 1) 1.44 19( -2) 1.43 11) 13( 1) 1.54 21( 1) 1.52 22( 1) 1.55 12) 13( 1) 1.47 18( 1) 1.35 13) 11( 1) 1.54 12( 1) 1.47 14( 1) 1.54 14) 2( 1) 1.77 13( 1) 1.54 15) 1( 1) 2.05 7( 1) 1.43 16( 1) 1.44 16) 1( 1) 2.05 15( 1) 1.44 19( -2) 1.43 17) 1( 1) 2.03 9( 1) 1.44 20( 1) 1.47 23( -2) 1.50 18) 3( 1) 1.24 12( 1) 1.35 20( 1) 1.48 19) 1( -2) 2.03 10( -2) 1.43 16( -2) 1.43 20) 1( 1) 2.03 6( 1) 1.44 17( 1) 1.47 18( 1) 1.48 21) 11( 1) 1.52 26( 1) 1.76 22) 11( 1) 1.55 24( 1) 1.42 23) 4( 1) 1.24 5( 1) 1.30 17( -2) 1.50 24) 22( 1) 1.42 25) 4( 1) 1.32 26) 21( 1) 1.76 bond angles in this interpretation ( 6( 1) - 1 - 7( 1)) 106.8 ( 6( 1) - 1 - 8( 1)) 40.3 ( 6( 1) - 1 - 9( 1)) 68.5 ( 6( 1) - 1 - 10( 1)) 122.0 ( 6( 1) - 1 - 15( 1)) 122.6 ( 6( 1) - 1 - 16( 1)) 159.2 ( 6( 1) - 1 - 17( 1)) 69.6 ( 6( 1) - 1 - 19( -2)) 158.4 ( 6( 1) - 1 - 20( 1)) 41.4 ( 7( 1) - 1 - 8( 1)) 119.6 ( 7( 1) - 1 - 9( 1)) 153.7 ( 7( 1) - 1 - 10( 1)) 41.1 ( 7( 1) - 1 - 15( 1)) 40.9 ( 7( 1) - 1 - 16( 1)) 69.0 ( 7( 1) - 1 - 17( 1)) 164.0 ( 7( 1) - 1 - 19( -2)) 69.4 ( 7( 1) - 1 - 20( 1)) 124.6 ( 8( 1) - 1 - 9( 1)) 40.2 ( 8( 1) - 1 - 10( 1)) 104.7 ( 8( 1) - 1 - 15( 1)) 156.4 ( 8( 1) - 1 - 16( 1)) 159.8 ( 8( 1) - 1 - 17( 1)) 68.4 ( 8( 1) - 1 - 19( -2)) 121.8 ( 8( 1) - 1 - 20( 1)) 69.0 ( 9( 1) - 1 - 10( 1)) 117.9 ( 9( 1) - 1 - 15( 1)) 163.0 ( 9( 1) - 1 - 16( 1)) 124.5 ( 9( 1) - 1 - 17( 1)) 40.9 ( 9( 1) - 1 - 19( -2)) 105.0 ( 9( 1) - 1 - 20( 1)) 70.0 ( 10( 1) - 1 - 15( 1)) 69.0 ( 10( 1) - 1 - 16( 1)) 69.0 ( 10( 1) - 1 - 17( 1)) 154.2 ( 10( 1) - 1 - 19( -2)) 41.2 ( 10( 1) - 1 - 20( 1)) 160.3 ( 15( 1) - 1 - 16( 1)) 41.0 ( 15( 1) - 1 - 17( 1)) 127.0 ( 15( 1) - 1 - 19( -2)) 69.2 ( 15( 1) - 1 - 20( 1)) 108.9 ( 16( 1) - 1 - 17( 1)) 108.6 ( 16( 1) - 1 - 19( -2)) 41.0 ( 16( 1) - 1 - 20( 1)) 123.2 ( 17( 1) - 1 - 19( -2)) 119.9 ( 17( 1) - 1 - 20( 1)) 42.5 ( 19( -2) - 1 - 20( 1)) 158.0 ( 23( 1) - 4 - 25( 1)) 171.7 ( 1( 1) - 6 - 8( 1)) 71.5 ( 1( 1) - 6 - 20( 1)) 68.7 ( 8( 1) - 6 - 20( 1)) 109.2 ( 1( 1) - 7 - 10( 1)) 69.3 ( 1( 1) - 7 - 15( 1)) 69.5 ( 10( 1) - 7 - 15( 1)) 107.9 ( 1( 1) - 8 - 6( 1)) 68.2 ( 1( 1) - 8 - 9( 1)) 69.6 ( 6( 1) - 8 - 9( 1)) 108.8 ( 1( 1) - 9 - 8( 1)) 70.2 ( 1( 1) - 9 - 17( 1)) 67.6 ( 8( 1) - 9 - 17( 1)) 107.6 ( 1( 1) - 10 - 7( 1)) 69.6 ( 1( 1) - 10 - 19( -2)) 68.9 ( 7( 1) - 10 - 19( -2)) 108.0 ( 13( 1) - 11 - 21( 1)) 109.5 ( 13( 1) - 11 - 22( 1)) 111.1 ( 21( 1) - 11 - 22( 1)) 110.5 ( 13( 1) - 12 - 18( 1)) 121.0 ( 11( 1) - 13 - 12( 1)) 109.3 ( 11( 1) - 13 - 14( 1)) 113.9 ( 12( 1) - 13 - 14( 1)) 110.5 ( 2( 1) - 14 - 13( 1)) 113.4 ( 1( 1) - 15 - 7( 1)) 69.5 ( 1( 1) - 15 - 16( 1)) 69.6 ( 7( 1) - 15 - 16( 1)) 108.1 ( 1( 1) - 16 - 15( 1)) 69.4 ( 1( 1) - 16 - 19( -2)) 68.8 ( 15( 1) - 16 - 19( -2)) 108.0 ( 1( 1) - 17 - 9( 1)) 71.5 ( 1( 1) - 17 - 20( 1)) 68.7 ( 1( 1) - 17 - 23( -2)) 122.4 ( 9( 1) - 17 - 20( 1)) 108.4 ( 9( 1) - 17 - 23( -2)) 121.0 ( 20( 1) - 17 - 23( -2)) 130.5 ( 3( 1) - 18 - 12( 1)) 121.4 ( 3( 1) - 18 - 20( 1)) 122.1 ( 12( 1) - 18 - 20( 1)) 116.5 ( 1( -2) - 19 - 10( -2)) 69.9 ( 1( -2) - 19 - 16( -2)) 70.2 ( 10( -2) - 19 - 16( -2)) 108.1 ( 1( 1) - 20 - 6( 1)) 70.0 ( 1( 1) - 20 - 17( 1)) 68.8 ( 1( 1) - 20 - 18( 1)) 127.9 ( 6( 1) - 20 - 17( 1)) 106.1 ( 6( 1) - 20 - 18( 1)) 126.3 ( 17( 1) - 20 - 18( 1)) 127.6 ( 11( 1) - 21 - 26( 1)) 96.5 ( 11( 1) - 22 - 24( 1)) 95.8 ( 4( 1) - 23 - 5( 1)) 122.8 ( 4( 1) - 23 - 17( -2)) 117.7 ( 5( 1) - 23 - 17( -2)) 119.4 ------------------------------------------------------------------------------ --------------------- overall plot of the structure ------------------------- ------------ projection on l.s.q. plane ---- scale : 2.30 cms/a ------------ 5 * * 19 23 * * 26 7 4 10 * * * 15 21 * * 25 * * 11 1**16 22 * ** * * 6 8 * * * 2 12 * * * * * 13 20 9 * * * * * 18 * 14 * 17 * 3 ---------------------------------------------------------------------------- fragment number 1 , 14 peaks included peak 1 2 3 7 8 11 12 13 14 16 18 20 21 linked to 7 14 18 1 1 13 13 11 2 1 3 1 11 8 21 18 12 13 12 18 26 16 22 14 20 20 peak 22 24 26 linked to 11 22 21 24 ---------------------------------------------------------------------------- fragments with less than five peaks peak 4 5 23 linked to 23 23 4 5 fragment 2 2 2 ------------------------------------------------------------------------------ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** Output section *** 2007src0831 in P2(1)/n Final residual value = 12.81% Serial Atom Label Height*10 x y z Occ. B[iso] Frag 1) Fe Fe1 476 0.361 0.176 0.439 1.000 1.32 0 2) O O1 218 0.434 0.475 0.138 1.000 0.10 0 3) O O2 96 0.373 0.375 0.522 1.000 2.29 0 4) O O3 86 0.553 0.288 0.145 1.000 2.75 0 5) N N1 86 0.714 0.191 0.156 1.000 1.71 0 6) C C1 79 0.264 0.236 0.293 1.000 1.83 0 7) C C2 79 0.594 0.136 0.411 1.000 2.24 0 8) C C3 78 0.148 0.179 0.298 1.000 2.18 0 9) C C4 72 0.091 0.180 0.410 1.000 2.16 0 10) C C5 71 0.475 0.081 0.423 1.000 2.33 0 11) C C6 71 0.752 0.418 0.333 1.000 2.34 0 12) C C7 71 0.478 0.361 0.351 1.000 1.23 0 13) C C8 69 0.572 0.428 0.366 1.000 1.94 0 14) C C9 69 0.462 0.486 0.295 1.000 2.60 0 15) C C10 69 0.619 0.177 0.519 1.000 2.30 0 16) C C11 67 0.516 0.147 0.598 1.000 2.12 0 17) C C12 67 0.171 0.239 0.476 1.000 1.73 0 18) C C13 66 0.380 0.340 0.431 1.000 1.65 0 19) C C14 66 0.925 0.412 0.038 1.000 2.09 0 20) C C15 63 0.280 0.275 0.402 1.000 1.63 0 21) C C16 61 0.856 0.365 0.416 1.000 3.35 0 22) C C17 59 0.852 0.489 0.339 1.000 0.10 0 23) C C18 54 0.645 0.247 0.101 1.000 1.29 0 24) Q Q1 37 0.722 0.525 0.257 1.000 6.28 0 25) Q Q2 35 0.439 0.324 0.191 1.000 6.24 0 26) Q Q3 28 1.052 0.375 0.362 1.000 2.19 0 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following Atom(s) has been deleted : Q1 Final R value is 12.81% (Block 1, Set 1, # of LSQ Refinement 2)