****************************************************************************** 2007src0866 in P2(1)/m Tue Jul 10 2007 at 18:31:40 Sir2004 starts on: 2007src0 Used commands & directives: %data Cell 6.515 11.458 6.851 90.000 111.601 90.000 Space P 1 21/m 1 Content C 24 H 16 N 4 Fe 2 Reflections 2007src0866.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 2007src0866.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 2007src0866 in P2(1)/m ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Direct cell: a = 6.515 b = 11.458 c = 6.851 alpha = 90.000 beta = 111.601 gamma = 90.000 Cell volume = 475.50 Crystal family : Monoclinic Space group (centrosymmetric) : P 1 21/m 1 Symmetry-operations 1) x , y , z 2) -x , y+1/2, -z 3) -x , -y , -z 4) x , -y+1/2, z 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 = 11 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 16 1 Carbon C 24 6 Nitrogen N 4 7 Iron Fe 2 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 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 = 7.50 Equivalent number of equal atoms in primitive cell = 8 Volume per atom = 15.85 Syst. absent : 0 -3 0 Fobs = 10.753 Sigma(Fobs) = 6.472 Syst. absent : 0 -3 0 Fobs = 8.575 Sigma(Fobs) = 6.386 Syst. absent : 0 3 0 Fobs = 0.208 Sigma(Fobs) = 7.388 Syst. absent : 0 3 0 Fobs = 1.856 Sigma(Fobs) = 6.720 Syst. absent : 0 -5 0 Fobs = 0.000 Sigma(Fobs) = 4.868 Syst. absent : 0 -5 0 Fobs = 0.000 Sigma(Fobs) = 6.503 Syst. absent : 0 5 0 Fobs = 0.000 Sigma(Fobs) = 7.346 Syst. absent : 0 5 0 Fobs = 0.000 Sigma(Fobs) = 4.025 Syst. absent : 0 -7 0 Fobs = 10.560 Sigma(Fobs) = 6.863 Syst. absent : 0 -7 0 Fobs = 0.000 Sigma(Fobs) = 9.138 .... 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 : 6221 Total number of reflections considered: 6221 Total number of reflections greater than 3s: 6218 < fo >Total : 1715.986 < fo/sfo >Total : 23.04399 SYSTEMATIC ABSENCE EXCEPTIONS Note: Symbol # means not equal Refl. Total Condition N.Refl. N.(>3s) Sym. Op. Type Number 0 0 l 32 l#2n 15 15 963.2 5.0 ______ 0 k 0 44 k#2n 22 22 3.6 0.2 _ 21 _ h 0 0 16 h#2n 7 7 802.0 5.7 ______ 0 k l 698 k#2n 349 349 1058.5 3.8 ______ l#2n 344 344 960.1 4.5 ______ k#2n,l#2n 522 522 1016.2 4.1 ______ k+l#2n 351 351 1029.3 4.0 ______ h 0 l 316 h#2n 158 158 1098.1 4.5 ______ l#2n 160 160 1421.7 4.6 ______ h#2n,l#2n 237 237 1175.6 4.6 ______ h+l#2n 156 156 1001.7 4.6 ______ h k 0 504 h#2n 252 252 779.8 4.1 ______ k#2n 254 254 358.2 3.3 ______ h#2n,k#2n 376 376 630.8 3.7 ______ h+k#2n 246 246 759.6 3.8 ______ h k l 6218 h+k#2n 3102 3102 849.0 3.8 ______ k+l#2n 3122 3122 918.2 3.9 ______ h+l#2n 3102 3102 836.6 3.9 ______ h+k+l#2n 3102 3102 852.1 3.9 ______ Extinction Group Fig.Mer P 1 21 1 0.673 P 1 _ 1 0.137 P 1 21/c 1 0.075 P 1 21/a 1 0.075 P 1 21/n 1 0.075 P 1 a 1 0.015 P 1 n 1 0.015 P 1 c 1 0.015 C 1 _ 1 0.008 C 1 c 1 0.008 A 1 _ 1 0.008 A 1 n 1 0.008 I 1 _ 1 0.008 I 1 a 1 0.008 Systematically absent reflections analisys Number and percentage of F's > param * sigma(F) Number percentage param 13 59% 0.00 8 36% 0.50 5 23% 1.00 2 9% 1.50 0 0% 2.00 0 0% 2.50 0 0% 3.00 0 0% 3.50 0 0% 4.00 0 0% 4.50 0 0% 5.00 6221 input reflections 141 Fo(s) negative set to 0.0 1144 independent input reflections 22 systematically absent reflections rejected 8 14 8 maximum h,k,l values 0.4215 maximum s**2 = (sin(theta)/lambda)**2 0.7702 Angstrom resolution 3 reflections are not in input data Symmetry equivalent reflections merged: Rsym(F) = 2.99% 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 0 0 0 0 8.0 - 6.0 2 1 1 50 6.0 - 5.0 7 6 1 14 5.0 - 4.0 12 12 0 0 4.0 - 3.0 86 86 0 0 3.0 - 2.5 87 87 0 0 2.5 - 2.0 240 240 0 0 2.0 - 1.8 187 187 0 0 1.8 - 1.6 248 247 1 0 1.6 - 1.4 477 477 0 0 1.4 - 1.3 343 343 0 0 1.3 - 1.2 472 472 0 0 1.2 - 1.1 617 617 0 0 1.1 - 1.0 948 948 0 0 1.0 - 0.9 1087 1087 0 0 0.9 - 0.8 1044 1044 0 0 0.8 - 0.7 345 345 0 0 -0.161 0.039 0.239 0.439 0.639 0.839 * * * * * * ********************************************************* * * * * 0.038* w * ** * w * * * *w * * * w * * * w * 0.112* * w ** * * w * * w* * * w * * * w * * 0.186* w * ** * w * * * w* ********************************** * *w * y = s**2 * * * w * x = ln / sigfsq * 0.259* * w * ( w ) = wilson * * * w* ( * ) = calc * * * w ********************************** * * w * intercept = 0.91721 * * * w * slope = -2.04573 * 0.333* * w * b(iso) = 1.02286 * * * w * u(iso) = 0.01295 * * x * scale = 0.39963 * * w * * scale*f(obs.)**2 = f(abs.)**2 * * w * ********************************** 0.407* w * ** * * * * ********************************************************* * * * * * * ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** pseudotranslation section *** 2007src0866 in P2(1)/m *** 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 2k+l = 4n 547 1.496 1.80 16 % remarkable deviations (of displacive type) from ideal pseudotranslational symmetry are present: at s**2 = 0.0 m.f.s.p. = 24 % at s**2 = max m.f.s.p. = 10 % = 16 % test = 0.877 *** pseudotranslational symmetry will be neglected in subsequent steps *** ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** Final statistics section *** Distribution of with sin(th)/lambda and Resol. (Ang.) sinth/lambda 0.0649 0.1298 0.1948 0.2597 0.3246 Resol. 7.70 3.85 2.57 1.93 1.54 0.0000 0.6128 0.5838 0.6578 1.2246 number 0 13 41 78 138 sinth/lambda 0.3895 0.4544 0.5194 0.5843 0.6492 Resol. 1.28 1.10 0.96 0.86 0.77 1.0558 0.8654 1.0570 1.1466 0.9248 number 194 270 374 461 606 Average values Average Numeric Graphic all data acentric centric hypercentric a. c. h. mod(E) 0.875 0.886 0.798 0.718 * E**2 1.000 1.000 1.000 1.000 E**3 1.330 1.329 1.596 1.916 * E**4 1.959 2.000 3.000 4.500 * E**5 3.110 3.323 6.383 12.260 * E**6 5.230 6.000 15.000 37.500 * mod(E**2-1) 0.757 0.736 0.968 1.145 * (E**2-1)**2 0.959 1.000 2.000 3.500 * (E**2-1)**3 1.353 2.000 8.000 26.000 * (mod(E**2-1))**3 1.821 2.415 8.691 26.903 * n(z) cumulative probability distribution z all data acentric centric hypercentric a. c. h. 0.1 0.141 0.095 0.248 0.368 * 0.2 0.215 0.181 0.345 0.463 * 0.3 0.285 0.259 0.416 0.526 * 0.4 0.346 0.330 0.473 0.574 * 0.5 0.404 0.393 0.520 0.612 * 0.6 0.451 0.451 0.561 0.643 * 0.7 0.497 0.503 0.597 0.670 * 0.8 0.542 0.551 0.629 0.694 * 0.9 0.574 0.593 0.657 0.715 * 1.0 0.623 0.632 0.683 0.733 * 1.2 0.683 0.699 0.727 0.765 * 1.4 0.743 0.753 0.763 0.791 * 1.6 0.780 0.798 0.794 0.813 * 1.8 0.824 0.835 0.820 0.832 * 2.0 0.857 0.865 0.843 0.848 * 2.2 0.877 0.889 0.862 0.863 * 2.4 0.897 0.909 0.879 0.875 * 2.6 0.918 0.926 0.893 0.886 * 2.8 0.928 0.939 0.906 0.896 * 3.0 0.949 0.950 0.917 0.905 * 3.2 0.961 0.959 0.926 0.913 * 3.4 0.966 0.967 0.935 0.920 * 3.6 0.977 0.973 0.942 0.926 * 3.8 0.980 0.978 0.949 0.932 * 4.0 0.987 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 761 678 595 512 422 352 276 221 163 132 E 1.6 1.7 1.8 1.9 2.0 2.1 2.2 2.3 2.4 2.5 number 94 69 43 26 15 7 6 1 0 0 Number and percentage Number and percentage of F's > param * sigma(F) of F's > limit number percentage param number percentage limit 1117 98% 0.50 114 10% 41.44 1092 95% 1.00 228 20% 32.83 1081 94% 1.50 342 30% 27.81 1077 94% 2.00 456 40% 23.55 1072 94% 2.50 570 50% 20.05 1062 93% 3.00 684 60% 16.64 1051 92% 3.50 798 70% 12.71 1037 91% 4.00 912 80% 9.56 1031 90% 4.50 1026 90% 5.51 1023 89% 5.00 1140 100% 0.58 184 largest E-values > 1.355 to phase. ( 10 printed ) code h k l E fo/sig. code h k l E fo/sig. 1 1 3 6 2.311 >6 2 1 10 4 2.280 >6 3 4 8 -5 2.249 >6 4 2 1 -8 2.248 >6 5 2 8 4 2.224 >6 6 0 2 4 2.222 >6 7 2 3 2 2.174 >6 8 5 10 -5 2.074 >6 9 4 10 -1 2.066 >6 10 2 0 -8 2.042 >6 . . . . . . . . . 61 smallest E-values for psi0 and negative quartets ( 10 printed ) code h k l E fo/sig. code h k l E fo/sig. 1135 2 8 -7 0.034 0.11 1136 7 0 -3 0.031 0.29 1137 4 0 -7 0.029 0.36 1138 5 6 1 0.029 0.13 1139 4 12 -3 0.025 0.04 1140 2 6 2 0.023 0.20 1141 5 0 2 0.018 0.17 1142 2 4 6 0.015 0.07 1143 8 4 -3 0.000 0.00 1144 0 0 1 0.000 0.00 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Sir2004 : Invariants routine Release 01.00 2007src0866 in P2(1)/m ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 2831 strong triplets found among 184 strongest reflections (E-min = 1.355) strengthned by 32 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 1.6 no. 2831 2824 2824 2820 2813 2810 2804 2792 2785 2758 g 2.0 2.5 3.0 3.5 4.0 5.0 6.0 7.0 9.0 10.0 no. 2734 2684 2620 2559 2477 2252 1965 1610 942 633 655 Psi-zero triplets found among 184 strongest reflections and the 61 weakest reflections Quartets statistic 888 negative quartets found ( 888 stored ) among 655 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. 888 845 819 783 755 723 653 581 520 402 g 2.0 2.5 3.0 3.5 4.0 5.0 6.0 7.0 9.0 10.0 no. 310 250 194 169 144 114 88 69 46 36 number of relationships calculated stored positive estimated triplets 2803 2803 negative estimated triplets 27 27 psi-zero triplets 655 655 negative estimated quartets 564 564 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Sir2004 : Phase routine Release 01.00 2007src0866 in P2(1)/m ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of Pos. Est. Triplets = 2803 with G > 0.33 Number of Neg. Est. Triplets = 15 with |G| > 0.60 Number of Neg. Est. Quartets = 531 with |G| > 0.20 Number of refl. to phase = 184 Number of random phases = 92 Number of reflexions in LSQ = 797 ( 70% of total, F's > 12.714 ) Number of atoms to locate = 7.50 Number of atoms used in LSQ = 9.00 Observations / Parameters = 22.14 Resolution & grid step (Ang) = 0.77 0.33 Fourier map grid points = 20 36 24 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/m 1 Cell: 6.52 11.46 6.85 0.50 0.00 0.00 Cheshire cell: 3.26 5.73 3.43 Transf. Matrix 0.00 0.50 0.00 Grid: 0.10 0.06 0.10 0.00 0.00 0.50 Grid points: 10 18 11 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 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 ( 41) 4.153 16 2 ( 65) 3.871 4 3 ( 4) 3.739 1 4 ( 37) 3.735 5 5 ( 58) 3.698 9 6 ( 38) 3.495 2 7 ( 25) 3.484 23 8 ( 55) 3.134 18 9 ( 95) 3.125 3 10 ( 51) 3.111 1 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Extending phases for Block # 1 Set 1 Trial 41 eFom = 4.153 UnDet 9% Trial 41 End of DSR - Final FOM = 2.841 R% = 45.87 42.02 42.54 42.23 43.74 43.69 38.00 37.83 37.15 37.10 37.04 37.04 37.03 37.04 RELAX procedure ends. Translation applied: 0.4093 0.2618 0.2433 Final FOM = 3.692 improved by RELAX. R% = 22.28 22.95 13.18 18.26 7.86 14.48 6.10 5.65 5.63 5.64 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** Final interpretation *** 2007src0866 in P2(1)/m 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 1.15 2.81 55.00 180.00 26 N 0.750 0.90 2.30 80.00 155.00 7 C 0.770 0.91 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 1 N N 80. - 155. 3 8 C C 80. - 155. range of bond distances used to build fragments group group 1 group 2 group 3 1 (1.40-2.81) (1.15-2.30) (1.16-2.33) 2 (0.90-1.80) (0.91-1.82) 3 (0.92-1.85) ------------------------------------------------------------------------------ interpeak distances up to 2.75 1) 4( 1) 2.07 5( -2) 2.03 5( 1) 2.03 6( -2) 2.06 6( 1) 2.06 7( 1) 2.06 9( -2) 2.07 9( 1) 2.07 10( 1) 2.07 10( -2) 2.07 2) 3( 1) 1.14 3) 2( 1) 1.14 5( 1) 1.42 4) 1( 1) 2.07 9( -2) 1.44 9( 1) 1.44 5) 1( 1) 2.03 3( 1) 1.42 5( -2) 1.47 9( 1) 1.45 6) 1( 1) 2.06 6( -2) 1.43 10( 1) 1.45 7) 1( 1) 2.06 8( 1) 1.82 10( -2) 1.45 10( 1) 1.45 8) 7( 1) 1.82 9) 1( 1) 2.07 4( 1) 1.44 5( 1) 1.45 10) 1( 1) 2.07 6( 1) 1.45 7( 1) 1.45 accepted distances in this interpretation 1) 4( 1) 2.07 5( -2) 2.03 5( 1) 2.03 6( -2) 2.06 6( 1) 2.06 7( 1) 2.06 9( -2) 2.07 9( 1) 2.07 10( 1) 2.07 10( -2) 2.07 2) 3( 1) 1.14 3) 2( 1) 1.14 5( 1) 1.42 4) 1( 1) 2.07 9( -2) 1.44 9( 1) 1.44 5) 1( 1) 2.03 3( 1) 1.42 5( -2) 1.47 9( 1) 1.45 6) 1( 1) 2.06 6( -2) 1.43 10( 1) 1.45 7) 1( 1) 2.06 8( 1) 1.82 10( -2) 1.45 10( 1) 1.45 8) 7( 1) 1.82 9) 1( 1) 2.07 4( 1) 1.44 5( 1) 1.45 10) 1( 1) 2.07 6( 1) 1.45 7( 1) 1.45 bond angles in this interpretation ( 4( 1) - 1 - 5( -2)) 69.0 ( 4( 1) - 1 - 5( 1)) 69.0 ( 4( 1) - 1 - 6( -2)) 158.6 ( 4( 1) - 1 - 6( 1)) 158.6 ( 4( 1) - 1 - 7( 1)) 105.2 ( 4( 1) - 1 - 9( -2)) 40.6 ( 4( 1) - 1 - 9( 1)) 40.6 ( 4( 1) - 1 - 10( 1)) 121.0 ( 4( 1) - 1 - 10( -2)) 121.0 ( 5( -2) - 1 - 5( 1)) 42.5 ( 5( -2) - 1 - 6( -2)) 107.9 ( 5( -2) - 1 - 6( 1)) 124.0 ( 5( -2) - 1 - 7( 1)) 157.6 ( 5( -2) - 1 - 9( -2)) 41.5 ( 5( -2) - 1 - 9( 1)) 70.4 ( 5( -2) - 1 - 10( 1)) 160.3 ( 5( -2) - 1 - 10( -2)) 121.9 ( 5( 1) - 1 - 5( -2)) 42.5 ( 5( 1) - 1 - 6( -2)) 124.0 ( 5( 1) - 1 - 6( 1)) 107.9 ( 5( 1) - 1 - 7( 1)) 157.6 ( 5( 1) - 1 - 9( -2)) 70.4 ( 5( 1) - 1 - 9( 1)) 41.5 ( 5( 1) - 1 - 10( 1)) 121.9 ( 5( 1) - 1 - 10( -2)) 160.3 ( 6( -2) - 1 - 6( 1)) 40.5 ( 6( -2) - 1 - 7( 1)) 69.1 ( 6( -2) - 1 - 9( -2)) 123.1 ( 6( -2) - 1 - 9( 1)) 160.2 ( 6( -2) - 1 - 10( 1)) 69.1 ( 6( -2) - 1 - 10( -2)) 41.3 ( 6( 1) - 1 - 6( -2)) 40.5 ( 6( 1) - 1 - 7( 1)) 69.1 ( 6( 1) - 1 - 9( -2)) 160.2 ( 6( 1) - 1 - 9( 1)) 123.1 ( 6( 1) - 1 - 10( 1)) 41.3 ( 6( 1) - 1 - 10( -2)) 69.1 ( 7( 1) - 1 - 9( -2)) 120.2 ( 7( 1) - 1 - 9( 1)) 120.2 ( 7( 1) - 1 - 10( 1)) 41.2 ( 7( 1) - 1 - 10( -2)) 41.2 ( 9( -2) - 1 - 9( 1)) 69.5 ( 9( -2) - 1 - 10( 1)) 156.6 ( 9( -2) - 1 - 10( -2)) 105.5 ( 9( 1) - 1 - 9( -2)) 69.5 ( 9( 1) - 1 - 10( 1)) 105.5 ( 9( 1) - 1 - 10( -2)) 156.6 ( 10( 1) - 1 - 10( -2)) 69.6 ( 10( -2) - 1 - 10( 1)) 69.6 ( 2( 1) - 3 - 5( 1)) 178.4 ( 1( 1) - 4 - 9( -2)) 69.3 ( 1( 1) - 4 - 9( 1)) 69.3 ( 9( -2) - 4 - 9( 1)) 110.0 ( 9( 1) - 4 - 9( -2)) 110.0 ( 1( 1) - 5 - 3( 1)) 126.4 ( 1( 1) - 5 - 5( -2)) 68.7 ( 1( 1) - 5 - 9( 1)) 70.5 ( 3( 1) - 5 - 5( -2)) 126.0 ( 3( 1) - 5 - 9( 1)) 126.4 ( 5( -2) - 5 - 9( 1)) 107.7 ( 1( 1) - 6 - 6( -2)) 69.7 ( 1( 1) - 6 - 10( 1)) 69.6 ( 6( -2) - 6 - 10( 1)) 108.7 ( 1( 1) - 7 - 8( 1)) 105.2 ( 1( 1) - 7 - 10( -2)) 69.6 ( 1( 1) - 7 - 10( 1)) 69.6 ( 8( 1) - 7 - 10( -2)) 68.8 ( 8( 1) - 7 - 10( 1)) 68.8 ( 10( -2) - 7 - 10( 1)) 108.6 ( 10( 1) - 7 - 10( -2)) 108.6 ( 1( 1) - 9 - 4( 1)) 70.0 ( 1( 1) - 9 - 5( 1)) 68.0 ( 4( 1) - 9 - 5( 1)) 107.3 ( 1( 1) - 10 - 6( 1)) 69.1 ( 1( 1) - 10 - 7( 1)) 69.2 ( 6( 1) - 10 - 7( 1)) 107.0 ------------------------------------------------------------------------------ --------------------- overall plot of the structure ------------------------- ------------ projection on l.s.q. plane ---- scale : 2.50 cms/a ------------ 8 6 2 * 10 * ** 3 ** 7 1 5 ** ** 9 4 ---------------------------------------------------------------------------- fragments with less than five peaks peak 1 9 10 2 3 linked to 9 1 1 3 2 9' 10 10' fragment 1 1 1 2 2 ------------------------------------------------------------------------------ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** Output section *** 2007src0866 in P2(1)/m Final residual value = 5.63% Serial Atom Label Height*10 x y z Occ. B[iso] Frag 1) Fe Fe1 577 1.012 0.250 0.613 0.500 0.76 1 2) N N1 111 0.560 0.053 0.759 1.000 1.97 1 3) C C1 96 0.708 0.113 0.788 1.000 1.25 1 4) C C2 92 1.256 0.250 0.910 0.500 1.30 1 5) C C3 84 0.896 0.186 0.829 1.000 1.01 1 6) C C4 80 0.813 0.188 0.323 1.000 1.41 1 7) C C5 78 1.177 0.250 0.408 0.500 1.43 1 8) C C6 78 0.963 0.250 0.148 0.500 22.40 1 9) C C7 75 1.121 0.147 0.879 1.000 1.34 1 10) C C8 65 1.039 0.147 0.376 1.000 1.45 1 Restrictions on Serial Label L.Sq. shifts & Thermal Parameters Site 1) Fe1 x 0 z 11 22 33 0 13 0 .m. 4) C2 x 0 z 11 22 33 0 13 0 .m. 7) C5 x 0 z 11 22 33 0 13 0 .m. 8) C6 x 0 z 11 22 33 0 13 0 .m. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following Atom(s) has been deleted : C6 Final R value is 5.63% (Block 1, Set 1, # of LSQ Refinement 2) CPU Time 0h 0m 5s At 18:32:05 Sir2004 ends ok