****************************************************************************** 2007src0196 in P2(1)/n Sun Mar 18 2007 at 22:49:57 Sir2004 starts on: 2007src0 Used commands & directives: %data Cell 9.298 18.463 18.980 90.000 99.325 90.000 Space P 1 21/n 1 Content C 108 H 148 O 8 P 4 Ga 4 Mo 4 I 12 Reflections 2007src0196.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 2007src0196.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 2007src0196 in P2(1)/n ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Direct cell: a = 9.298 b = 18.463 c = 18.980 alpha = 90.000 beta = 99.325 gamma = 90.000 Cell volume = 3215.22 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 148 1 Carbon C 108 6 Oxygen O 8 8 Phosphorus P 4 15 Gallium Ga 4 31 Molybdenum Mo 4 42 Iodine I 12 53 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 O 3.049 13.277 2.287 5.701 1.546 0.324 0.867 32.909 0.251 P 6.435 1.907 4.179 27.157 1.780 0.526 1.491 68.165 1.115 Ga 15.235 3.067 6.701 0.241 4.359 10.781 2.962 61.414 1.719 Mo 19.389 0.979 11.831 10.089 3.759 31.974 1.468 117.932 5.550 I 20.147 4.347 18.995 0.381 7.514 27.766 2.273 66.878 4.071 Number of atoms in asymmetric unit = 35.00 Equivalent number of equal atoms in primitive cell = 25 Volume per atom = 22.97 Syst. absent : -3 0 0 Fobs = 7.520 Sigma(Fobs) = 3.140 Syst. absent : -5 0 0 Fobs = 0.000 Sigma(Fobs) = 2.100 Syst. absent : 11 0 0 Fobs = 0.000 Sigma(Fobs) = 15.320 Syst. absent : 0 -3 0 Fobs = 6.130 Sigma(Fobs) = 4.750 Syst. absent : 0 -9 0 Fobs = 0.000 Sigma(Fobs) = 8.090 Syst. absent : 0 -11 0 Fobs = 0.000 Sigma(Fobs) = 2.540 Syst. absent : 0 13 0 Fobs = 43.600 Sigma(Fobs) = 18.160 Syst. absent : 0 15 0 Fobs = 0.000 Sigma(Fobs) = 14.270 Syst. absent : 0 -15 0 Fobs = 6.910 Sigma(Fobs) = 13.280 Syst. absent : 0 -15 0 Fobs = 0.000 Sigma(Fobs) = 9.630 .... 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 : 24005 Total number of reflections considered: 24005 Total number of reflections greater than 3s: 23950 < fo >Total : 522.5899 < fo/sfo >Total : 10.86036 SYSTEMATIC ABSENCE EXCEPTIONS Note: Symbol # means not equal Refl. Total Condition N.Refl. N.(>3s) Sym. Op. Type Number 0 0 l 27 l#2n 14 14 8.2 0.2 ______ 0 k 0 32 k#2n 18 18 8.6 0.2 _ 21 _ h 0 0 8 h#2n 3 3 3.1 0.3 ______ 0 k l 1726 k#2n 870 870 370.4 2.1 ______ l#2n 866 866 250.2 1.8 ______ k#2n,l#2n 1302 1302 310.9 2.0 ______ k+l#2n 868 868 311.9 2.0 ______ h 0 l 747 h#2n 384 384 408.2 1.4 ______ l#2n 376 376 416.7 1.4 ______ h#2n,l#2n 565 565 279.9 1.0 ______ h+l#2n 370 370 7.9 0.3 _ n _ h k 0 570 h#2n 285 285 339.9 2.0 ______ k#2n 290 290 268.9 1.9 ______ h#2n,k#2n 426 426 290.9 1.9 ______ h+k#2n 277 277 263.4 1.7 ______ h k l 23950 h+k#2n 11988 11988 272.6 1.8 ______ k+l#2n 12032 12032 260.3 1.8 ______ h+l#2n 12010 12010 271.4 1.8 ______ h+k+l#2n 11983 11983 256.1 1.8 ______ Extinction Group Fig.Mer P 1 21/n 1 0.520 P 1 21 1 0.184 P 1 n 1 0.145 P 1 21/c 1 0.070 P 1 21/a 1 0.070 I 1 _ 1 0.058 P 1 _ 1 0.051 P 1 a 1 0.020 P 1 c 1 0.020 C 1 _ 1 0.008 A 1 _ 1 0.008 A 1 n 1 0.008 C 1 c 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 237 61% 0.00 175 45% 0.50 127 33% 1.00 78 20% 1.50 44 11% 2.00 21 5% 2.50 7 2% 3.00 4 1% 3.50 1 0% 4.00 1 0% 4.50 1 0% 5.00 24005 input reflections 2337 Fo(s) negative set to 0.0 7169 independent input reflections 389 systematically absent reflections rejected 12 24 24 maximum h,k,l values 0.4265 maximum s**2 = (sin(theta)/lambda)**2 0.7656 Angstrom resolution 324 reflections are not in input data Symmetry equivalent reflections merged: Rsym(F) = 7.86% Distribution of reflections Angstrom No. of No. of No. of % of resolution expected observed missing missing up to 10.0 1 0 1 100 10.0 - 8.0 6 0 6 100 8.0 - 6.0 23 20 3 13 6.0 - 5.0 58 58 0 0 5.0 - 4.0 99 96 3 3 4.0 - 3.0 279 276 3 1 3.0 - 2.5 354 353 1 0 2.5 - 2.0 738 738 0 0 2.0 - 1.8 530 526 4 1 1.8 - 1.6 842 837 5 1 1.6 - 1.4 1393 1379 14 1 1.4 - 1.3 1153 1146 7 1 1.3 - 1.2 1820 1814 6 0 1.2 - 1.1 2529 2521 8 0 1.1 - 1.0 3463 3448 15 0 1.0 - 0.9 4380 4367 13 0 0.9 - 0.8 4734 4668 66 1 0.8 - 0.7 1538 1369 169 11 -5.242 -4.875 -4.508 -4.141 -3.775 -3.408 * * * * * * ********************************************************* * * * * 0.027* w* ** * * w * * * w * * * w * * x * 0.104* w * ** * w * * * w* * * * w * * * w * 0.182* *w ** * x * * *w ********************************** * x * y = s**2 * * w* * x = ln / sigfsq * 0.259* w * * ( w ) = wilson * * w * * ( * ) = calc * * w * ********************************** * w* * intercept = -3.31680 * * w* * slope = -4.64739 * 0.337* w* * b(iso) = 2.32370 * * x * u(iso) = 0.02943 * * * w * scale = 27.57207 * * * w * scale*f(obs.)**2 = f(abs.)**2 * * * w ********************************** 0.414* * w ** * * * * ********************************************************* * * * * * * ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** pseudotranslation section *** 2007src0196 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 0.0653 0.1306 0.1959 0.2612 0.3265 Resol. 7.66 3.83 2.55 1.91 1.53 0.0000 0.8982 1.0338 1.2075 0.9963 number 0 89 270 532 868 sinth/lambda 0.3918 0.4571 0.5224 0.5878 0.6531 Resol. 1.28 1.09 0.96 0.85 0.77 0.9749 0.9956 0.9840 0.9256 1.0568 number 1310 1856 2481 3115 3607 Average values Average Numeric Graphic all data acentric centric hypercentric a. c. h. mod(E) 0.819 0.886 0.798 0.718 * E**2 1.000 1.000 1.000 1.000 E**3 1.535 1.329 1.596 1.916 * E**4 2.751 2.000 3.000 4.500 * E**5 5.506 3.323 6.383 12.260 * E**6 11.949 6.000 15.000 37.500 * mod(E**2-1) 0.922 0.736 0.968 1.145 * (E**2-1)**2 1.751 1.000 2.000 3.500 * (E**2-1)**3 5.696 2.000 8.000 26.000 * (mod(E**2-1))**3 6.310 2.415 8.691 26.903 * n(z) cumulative probability distribution z all data acentric centric hypercentric a. c. h. 0.1 0.190 0.095 0.248 0.368 * 0.2 0.293 0.181 0.345 0.463 * 0.3 0.378 0.259 0.416 0.526 * 0.4 0.448 0.330 0.473 0.574 * 0.5 0.504 0.393 0.520 0.612 * 0.6 0.548 0.451 0.561 0.643 * 0.7 0.590 0.503 0.597 0.670 * 0.8 0.626 0.551 0.629 0.694 * 0.9 0.657 0.593 0.657 0.715 * 1.0 0.684 0.632 0.683 0.733 * 1.2 0.729 0.699 0.727 0.765 * 1.4 0.769 0.753 0.763 0.791 * 1.6 0.799 0.798 0.794 0.813 * 1.8 0.825 0.835 0.820 0.832 * 2.0 0.847 0.865 0.843 0.848 * 2.2 0.865 0.889 0.862 0.863 * 2.4 0.882 0.909 0.879 0.875 * 2.6 0.895 0.926 0.893 0.886 * 2.8 0.907 0.939 0.906 0.896 * 3.0 0.918 0.950 0.917 0.905 * 3.2 0.929 0.959 0.926 0.913 * 3.4 0.936 0.967 0.935 0.920 * 3.6 0.943 0.973 0.942 0.926 * 3.8 0.950 0.978 0.949 0.932 * 4.0 0.956 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 4158 3586 3102 2660 2267 1915 1604 1364 1128 930 E 1.6 1.7 1.8 1.9 2.0 2.1 2.2 2.3 2.4 2.5 number 762 629 495 404 314 233 182 138 98 76 Number and percentage Number and percentage of F's > param * sigma(F) of F's > limit number percentage param number percentage limit 6235 87% 0.50 716 10% 23.65 5729 80% 1.00 1432 20% 16.40 5661 79% 1.50 2148 30% 12.57 5623 78% 2.00 2864 40% 9.86 5475 76% 2.50 3580 50% 7.90 5268 73% 3.00 4296 60% 6.40 5033 70% 3.50 5012 70% 5.22 4828 67% 4.00 5728 80% 4.17 4632 65% 4.50 6444 90% 2.51 4443 62% 5.00 7160 100% 0.00 308 largest E-values > 2.007 to phase. ( 10 printed ) code h k l E fo/sig. code h k l E fo/sig. 1 6 7 -10 3.290 >6 2 5 3 12 3.197 >6 3 11 4 2 3.160 >6 4 5 4 6 3.127 >6 5 3 1 -7 3.060 >6 6 2 4 19 3.053 >6 7 1 7 5 3.040 >6 8 10 1 -12 2.991 >6 9 5 15 -8 2.983 >6 10 8 4 -3 2.981 >6 . . . . . . . . . 1000 smallest E-values for psi0 and negative quartets ( 10 printed ) code h k l E fo/sig. code h k l E fo/sig. 7160 11 8 1 0.000 0.00 7161 9 3 -12 0.000 0.00 7162 6 18 -10 0.000 0.00 7163 10 10 0 0.000 0.00 7164 2 4 -24 0.000 0.00 7165 4 15 -16 0.000 0.00 7166 7 16 -5 0.000 0.00 7167 7 18 -6 0.000 0.00 7168 2 6 -22 0.000 0.00 7169 5 18 -6 0.000 0.00 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Sir2004 : Invariants routine Release 01.00 2007src0196 in P2(1)/n ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 4127 strong triplets found among 308 strongest reflections (E-min = 2.007) 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. 4127 4127 4127 4127 4127 4127 4127 4127 4127 4127 g 2.0 2.5 3.0 3.5 4.0 5.0 6.0 7.0 9.0 10.0 no. 4127 4127 4126 4126 4126 4124 4118 4112 4083 4056 7181 Psi-zero triplets found among 308 strongest reflections and the 1000 weakest reflections Quartets statistic 7624 negative quartets found ( 4000 stored ) among 7181 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. 4000 3999 3999 3999 3998 3995 3990 3979 3956 3883 g 2.0 2.5 3.0 3.5 4.0 5.0 6.0 7.0 9.0 10.0 no. 3779 3587 3337 3033 2639 1910 1273 850 337 213 number of relationships calculated stored positive estimated triplets 4127 4127 negative estimated triplets - - psi-zero triplets 7181 7181 negative estimated quartets 3893 3893 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Sir2004 : Phase routine Release 01.00 2007src0196 in P2(1)/n ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Number of Pos. Est. Triplets = 4127 with G > 2.99 Number of Neg. Est. Triplets = 0 with |G| > 0.60 Number of Neg. Est. Quartets = 1000 with |G| > 0.20 Number of refl. to phase = 308 Number of random phases = 102 Number of reflexions in LSQ = 5011 ( 70% of total, F's > 5.217 ) Number of atoms to locate = 35.00 Number of atoms used in LSQ = 42.00 Observations / Parameters = 29.83 Resolution & grid step (Ang) = 0.77 0.33 Fourier map grid points = 30 60 60 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: 9.30 18.46 18.98 0.50 0.00 0.00 Cheshire cell: 4.65 9.23 9.49 Transf. Matrix 0.00 0.50 0.00 Grid: 0.07 0.04 0.04 0.00 0.00 0.50 Grid points: 14 28 29 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 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 ( 66) 3.152 0 2 ( 60) 3.152 0 3 ( 93) 3.147 0 4 ( 49) 2.932 2 5 ( 56) 2.920 4 6 ( 44) 2.891 5 7 ( 78) 2.833 7 8 ( 62) 2.761 2 9 ( 3) 2.757 11 10 ( 92) 2.727 6 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Extending phases for Block # 1 Set 1 Trial 66 eFom = 3.152 UnDet 0 Trial 66 End of DSR - Final FOM = 5.028 R% = 16.34 13.74 15.01 13.87 14.82 15.44 13.31 12.20 13.09 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** Final interpretation *** 2007src0196 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 I 1.330 1.24 3.19 55.00 180.00 53 Mo 1.300 1.22 3.16 55.00 180.00 42 Ga 1.260 1.19 3.11 55.00 180.00 31 P 1.060 1.07 2.87 80.00 155.00 15 O 0.730 0.88 2.47 80.00 155.00 8 C 0.770 0.90 2.52 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 3 I I 55. - 180. 2 1 Mo Mo 55. - 180. 3 1 Ga Ga 55. - 180. 4 1 P P 80. - 155. 5 1 O O 80. - 155. 6 35 C C 80. - 155. range of bond distances used to build fragments group group 1 group 2 group 3 group 4 1 (1.60-3.19) (1.58-3.16) (1.55-3.11) (1.43-2.87) 2 (1.56-3.12) (1.54-3.07) (1.42-2.83) 3 (1.51-3.02) (1.39-2.78) 4 (1.27-2.54) group group 5 group 6 1 (1.24-2.47) (1.26-2.52) 2 (1.22-2.44) (1.24-2.48) 3 (1.19-2.39) (1.22-2.44) 4 (1.07-2.15) (1.10-2.20) 5 (0.88-1.75) (0.90-1.80) 6 (0.90-1.80) (0.92-1.85) ------------------------------------------------------------------------------ interpeak distances up to 3.07 1) 5( 1) 2.68 2) 5( 1) 2.67 42( 1) 0.94 3) 5( 1) 2.62 41( 1) 1.27 4) 5( 1) 2.60 9( 1) 2.05 15( 1) 2.26 24( 1) 2.35 27( 1) 2.02 31( 1) 2.37 33( 1) 2.32 35( 1) 1.04 5) 1( 1) 2.68 2( 1) 2.67 3( 1) 2.62 4( 1) 2.60 6) 7( 1) 1.80 14( 1) 1.81 25( 1) 1.80 7) 6( 1) 1.80 10( 1) 1.51 34( 1) 1.56 8) 27( 1) 1.13 32( 1) 1.65 39( 1) 1.35 9) 4( 1) 2.05 23( 1) 1.08 10) 7( 1) 1.51 26( 1) 1.53 11) 14( 1) 1.55 18( 1) 1.49 12) 13( 1) 1.52 14( 1) 1.60 13) 12( 1) 1.52 16( 1) 1.50 40( -2) 1.67 14) 6( 1) 1.81 11( 1) 1.55 12( 1) 1.60 15) 4( 1) 2.26 31( 1) 1.40 33( 1) 1.46 16) 13( 1) 1.50 18( 1) 1.55 40( -2) 0.99 17) 28( 1) 1.54 30( 1) 1.54 18) 11( 1) 1.49 16( 1) 1.55 19) 21( 1) 1.62 34( 1) 1.45 20) 25( 1) 1.53 28( 1) 1.57 21) 19( 1) 1.62 26( 1) 1.53 22) 25( 1) 1.59 30( 1) 1.52 36( 1) 0.94 23) 9( 1) 1.08 24) 4( 1) 2.35 33( 1) 1.34 25) 6( 1) 1.80 20( 1) 1.53 22( 1) 1.59 26) 10( 1) 1.53 21( 1) 1.53 27) 4( 1) 2.02 8( 1) 1.13 35( 1) 1.69 39( 1) 1.24 28) 17( 1) 1.54 20( 1) 1.57 30) 17( 1) 1.54 22( 1) 1.52 31) 4( 1) 2.37 15( 1) 1.40 32) 8( 1) 1.65 33) 4( 1) 2.32 15( 1) 1.46 24( 1) 1.34 34) 7( 1) 1.56 19( 1) 1.45 35) 4( 1) 1.04 27( 1) 1.69 36) 22( 1) 0.94 39) 8( 1) 1.35 27( 1) 1.24 40) 13( -2) 1.67 16( -2) 0.99 41) 3( 1) 1.27 42) 2( 1) 0.94 accepted distances in this interpretation 1) 5( 1) 2.68 2) 5( 1) 2.67 3) 5( 1) 2.62 41( 1) 1.27 4) 5( 1) 2.60 9( 1) 2.05 15( 1) 2.26 24( 1) 2.35 27( 1) 2.02 31( 1) 2.37 33( 1) 2.32 5) 1( 1) 2.68 2( 1) 2.67 3( 1) 2.62 4( 1) 2.60 6) 7( 1) 1.80 14( 1) 1.81 25( 1) 1.80 7) 6( 1) 1.80 10( 1) 1.51 34( 1) 1.56 8) 27( 1) 1.13 32( 1) 1.65 39( 1) 1.35 9) 4( 1) 2.05 23( 1) 1.08 10) 7( 1) 1.51 26( 1) 1.53 11) 14( 1) 1.55 18( 1) 1.49 12) 13( 1) 1.52 14( 1) 1.60 13) 12( 1) 1.52 16( 1) 1.50 40( -2) 1.67 14) 6( 1) 1.81 11( 1) 1.55 12( 1) 1.60 15) 4( 1) 2.26 31( 1) 1.40 33( 1) 1.46 16) 13( 1) 1.50 18( 1) 1.55 40( -2) 0.99 17) 28( 1) 1.54 30( 1) 1.54 18) 11( 1) 1.49 16( 1) 1.55 19) 21( 1) 1.62 34( 1) 1.45 20) 25( 1) 1.53 28( 1) 1.57 21) 19( 1) 1.62 26( 1) 1.53 22) 25( 1) 1.59 30( 1) 1.52 36( 1) 0.94 23) 9( 1) 1.08 24) 4( 1) 2.35 33( 1) 1.34 25) 6( 1) 1.80 20( 1) 1.53 22( 1) 1.59 26) 10( 1) 1.53 21( 1) 1.53 27) 4( 1) 2.02 8( 1) 1.13 35( 1) 1.69 39( 1) 1.24 28) 17( 1) 1.54 20( 1) 1.57 30) 17( 1) 1.54 22( 1) 1.52 31) 4( 1) 2.37 15( 1) 1.40 32) 8( 1) 1.65 33) 4( 1) 2.32 15( 1) 1.46 24( 1) 1.34 34) 7( 1) 1.56 19( 1) 1.45 35) 27( 1) 1.69 36) 22( 1) 0.94 39) 8( 1) 1.35 27( 1) 1.24 40) 13( -2) 1.67 16( -2) 0.99 41) 3( 1) 1.27 bond angles in this interpretation ( 5( 1) - 3 - 41( 1)) 88.4 ( 5( 1) - 4 - 9( 1)) 78.6 ( 5( 1) - 4 - 15( 1)) 80.2 ( 5( 1) - 4 - 24( 1)) 122.0 ( 5( 1) - 4 - 27( 1)) 76.5 ( 5( 1) - 4 - 31( 1)) 93.5 ( 5( 1) - 4 - 33( 1)) 93.3 ( 9( 1) - 4 - 15( 1)) 134.9 ( 9( 1) - 4 - 24( 1)) 93.6 ( 9( 1) - 4 - 27( 1)) 81.1 ( 9( 1) - 4 - 31( 1)) 169.2 ( 9( 1) - 4 - 33( 1)) 105.3 ( 15( 1) - 4 - 24( 1)) 65.5 ( 15( 1) - 4 - 27( 1)) 131.0 ( 15( 1) - 4 - 31( 1)) 35.1 ( 15( 1) - 4 - 33( 1)) 37.2 ( 24( 1) - 4 - 27( 1)) 159.5 ( 24( 1) - 4 - 31( 1)) 84.3 ( 24( 1) - 4 - 33( 1)) 33.3 ( 27( 1) - 4 - 31( 1)) 104.4 ( 27( 1) - 4 - 33( 1)) 166.8 ( 31( 1) - 4 - 33( 1)) 67.5 ( 1( 1) - 5 - 2( 1)) 103.1 ( 1( 1) - 5 - 3( 1)) 101.2 ( 1( 1) - 5 - 4( 1)) 111.6 ( 2( 1) - 5 - 3( 1)) 101.7 ( 2( 1) - 5 - 4( 1)) 112.5 ( 3( 1) - 5 - 4( 1)) 124.3 ( 7( 1) - 6 - 14( 1)) 118.9 ( 7( 1) - 6 - 25( 1)) 107.6 ( 14( 1) - 6 - 25( 1)) 109.8 ( 6( 1) - 7 - 10( 1)) 114.0 ( 6( 1) - 7 - 34( 1)) 115.1 ( 10( 1) - 7 - 34( 1)) 110.3 ( 27( 1) - 8 - 32( 1)) 166.5 ( 27( 1) - 8 - 39( 1)) 59.6 ( 32( 1) - 8 - 39( 1)) 133.6 ( 4( 1) - 9 - 23( 1)) 178.1 ( 7( 1) - 10 - 26( 1)) 112.0 ( 14( 1) - 11 - 18( 1)) 108.7 ( 13( 1) - 12 - 14( 1)) 109.4 ( 12( 1) - 13 - 16( 1)) 115.7 ( 12( 1) - 13 - 40( -2)) 94.0 ( 16( 1) - 13 - 40( -2)) 35.7 ( 6( 1) - 14 - 11( 1)) 112.8 ( 6( 1) - 14 - 12( 1)) 112.7 ( 11( 1) - 14 - 12( 1)) 110.6 ( 4( 1) - 15 - 31( 1)) 76.7 ( 4( 1) - 15 - 33( 1)) 73.5 ( 31( 1) - 15 - 33( 1)) 130.8 ( 13( 1) - 16 - 18( 1)) 110.6 ( 13( 1) - 16 - 40( -2)) 81.4 ( 18( 1) - 16 - 40( -2)) 108.7 ( 28( 1) - 17 - 30( 1)) 111.3 ( 11( 1) - 18 - 16( 1)) 115.2 ( 21( 1) - 19 - 34( 1)) 113.5 ( 25( 1) - 20 - 28( 1)) 111.8 ( 19( 1) - 21 - 26( 1)) 111.0 ( 25( 1) - 22 - 30( 1)) 111.9 ( 25( 1) - 22 - 36( 1)) 102.5 ( 30( 1) - 22 - 36( 1)) 106.0 ( 4( 1) - 24 - 33( 1)) 72.1 ( 6( 1) - 25 - 20( 1)) 112.3 ( 6( 1) - 25 - 22( 1)) 112.2 ( 20( 1) - 25 - 22( 1)) 106.8 ( 10( 1) - 26 - 21( 1)) 111.4 ( 4( 1) - 27 - 8( 1)) 179.4 ( 4( 1) - 27 - 35( 1)) 30.9 ( 4( 1) - 27 - 39( 1)) 111.0 ( 8( 1) - 27 - 35( 1)) 148.9 ( 8( 1) - 27 - 39( 1)) 69.0 ( 35( 1) - 27 - 39( 1)) 135.5 ( 17( 1) - 28 - 20( 1)) 106.9 ( 17( 1) - 30 - 22( 1)) 110.1 ( 4( 1) - 31 - 15( 1)) 68.2 ( 4( 1) - 33 - 15( 1)) 69.3 ( 4( 1) - 33 - 24( 1)) 74.6 ( 15( 1) - 33 - 24( 1)) 126.1 ( 7( 1) - 34 - 19( 1)) 111.3 ( 8( 1) - 39 - 27( 1)) 51.4 ( 13( -2) - 40 - 16( -2)) 62.8 ------------------------------------------------------------------------------ --------------------- overall plot of the structure ------------------------- ------------ projection on l.s.q. plane ---- scale : 2.39 cms/a ------------ 24 * * 354 ** * 9 23 * 27 8 32 33 31 * * * * 15 * 39 * 40 5 41 * * 37 * * * * * * 3 2 1 38 42 29 20 ** *22 ** * * * ** * 6 * *1210 * *26 3028 * * ** * * * 7 * * * 36 25 * * * * *14 13 * * ** 21 34 * * * ***19 11 16 * * * * 18 ---------------------------------------------------------------------------- fragment number 1 , 11 peaks included peak 1 2 3 4 5 9 15 24 27 39 41 linked to 5 5 5 5 1 4 4 4 4 27 3 41 9 2 39 15 3 24 4 27 ---------------------------------------------------------------------------- fragment number 2 , 19 peaks included peak 6 7 10 11 12 13 14 16 17 18 19 20 21 linked to 7 6 7 14 13 12 6 13 28 11 21 25 19 14 10 26 18 14 16 11 18 30 16 34 28 26 25 34 12 peak 22 25 26 28 30 34 36 linked to 25 6 10 17 17 7 22 30 20 21 20 22 19 36 22 ------------------------------------------------------------------------------ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** Output section *** 2007src0196 in P2(1)/n Final residual value = 12.20% Serial Atom Label Height*10 x y z Occ. B[iso] Frag 1) I I1 940 0.132 0.336 0.949 1.000 2.59 0 2) I I2 874 -0.189 0.178 0.953 1.000 2.82 0 3) I I3 842 0.013 0.202 0.777 1.000 2.97 0 4) Mo Mo1 694 0.270 0.111 0.988 1.000 2.26 0 5) Ga Ga1 671 0.075 0.196 0.917 1.000 1.82 0 6) P P1 240 -0.297 0.380 0.873 1.000 1.93 0 7) C C1 85 -0.195 0.452 0.840 1.000 3.40 0 8) O O1 83 0.428 0.176 0.867 1.000 3.82 0 9) C C2 76 0.181 0.045 0.905 1.000 3.17 0 10) C C3 75 -0.148 0.435 0.769 1.000 2.40 0 11) C C4 72 -0.565 0.405 0.785 1.000 2.47 0 12) C C5 70 -0.417 0.294 0.754 1.000 2.65 0 13) C C6 68 -0.556 0.264 0.711 1.000 2.11 0 14) C C7 67 -0.457 0.345 0.816 1.000 2.22 0 15) C C8 65 0.185 0.166 1.080 1.000 2.33 0 16) C C9 65 -0.670 0.319 0.683 1.000 2.44 0 17) C C10 65 -0.322 0.406 1.115 1.000 2.92 0 18) C C11 64 -0.698 0.370 0.744 1.000 2.77 0 19) C C12 64 -0.169 0.584 0.821 1.000 2.70 0 20) C C13 61 -0.214 0.440 1.007 1.000 2.35 0 21) C C14 61 -0.103 0.568 0.748 1.000 3.29 0 22) C C15 61 -0.412 0.346 0.997 1.000 2.87 0 23) C C16 60 0.133 0.012 0.861 1.000 2.45 0 24) C C17 59 0.214 0.031 1.076 1.000 3.29 0 25) C C18 59 -0.345 0.410 0.956 1.000 2.32 0 26) C C19 58 -0.040 0.491 0.749 1.000 3.36 0 27) C C20 58 0.372 0.152 0.910 1.000 2.74 0 28) C C21 56 -0.259 0.470 1.078 1.000 3.19 0 29) C C22 56 -0.251 0.182 0.812 1.000 3.16 0 30) C C23 54 -0.455 0.372 1.067 1.000 2.44 0 31) C C24 54 0.327 0.194 1.084 1.000 3.20 0 32) C C25 52 0.541 0.215 0.820 1.000 3.16 0 33) C C26 51 0.133 0.091 1.077 1.000 0.10 0 34) C C27 50 -0.267 0.528 0.838 1.000 2.78 0 35) Q Q1 48 0.354 0.149 0.998 1.000 3.35 0 36) Q Q2 47 -0.499 0.336 0.967 1.000 3.35 0 37) C C28 47 0.206 0.344 1.086 1.000 3.16 0 38) C C29 47 -0.069 0.290 1.123 1.000 3.16 0 39) C C30 46 0.287 0.157 0.853 1.000 3.16 0 40) C C31 46 -0.090 0.161 1.161 1.000 7.68 0 41) C C32 45 0.015 0.133 0.777 1.000 3.16 0 42) Q Q3 45 -0.188 0.228 0.952 1.000 3.16 0 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ The following Atom(s) has been deleted : Q4 Final R value is 12.20% (Block 1, Set 1, # of LSQ Refinement 1)