#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:57:54 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180873 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/05/2100519.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2100519_Fobs loop_ _publ_author_name 'Mora, Asilo\'e J.' 'Brunelli, Michela' 'Fitch, Andrew N.' 'Wright, Jonathan' 'B\'aez, Maria E.' 'L\'opez-Carrasquero, Francisco' _publ_section_title ; Structures of (S)-({-})-4-oxo-2-azetidinecarboxylic acid and 3-azetidinecarboxylic acid from powder synchrotron diffraction data ; _journal_coeditor_code AV5050 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 606 _journal_page_last 611 _journal_volume 62 _journal_year 2006 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cod_data_source_file av5050Isup3.hkl _cod_data_source_block I loop_ _refln_index_h _refln_index_k _refln_index_l _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 1 1 0 o 20.021 19.377 90.00 5.82291 0.51 1 0 1 o 73.802 68.914 -90.00 5.64473 1.77 0 1 1 o 631.014 548.687 90.00 5.27840 13.14 1 1 1 o 85.074 102.230 5.12 4.54617 2.67 2 0 0 o 111.551 99.175 180.00 4.47342 0.83 2 1 0 o 692.810 679.466 -180.00 3.86416 7.78 0 2 0 o 664.343 590.517 0.00 3.83479 3.73 2 0 1 o 9097.643 9117.455 90.00 3.81072 100.00 0 0 2 o 5206.009 5297.373 0.00 3.63778 26.13 1 2 0 o 182.229 259.775 -90.00 3.52467 1.71 2 1 1 o 259.977 245.533 -98.80 3.41269 4.57 0 2 1 o 28.301 21.792 180.00 3.39241 0.25 1 0 2 o 1317.558 1297.595 0.00 3.36987 11.37 0 1 2 o 632.879 619.219 90.00 3.28680 5.20 1 2 1 o 300.673 291.530 7.35 3.17204 4.61 1 1 2 o 494.449 496.323 141.28 3.08519 7.15 2 2 0 o 2275.178 2173.788 0.00 2.91145 14.68 2 0 2 o 66.652 75.582 0.00 2.82237 0.41 3 1 0 o 1026.131 975.310 -90.00 2.77954 6.06 3 0 1 o 858.869 772.897 90.00 2.75945 4.99 2 2 1 o 643.942 663.313 36.56 2.70306 7.19 2 1 2 o 1100.234 1144.357 92.89 2.64871 11.85 0 2 2 o 1222.805 1218.515 0.00 2.63920 6.50 3 1 1 o 208.687 208.033 -61.13 2.59651 2.15 1 2 2 o 90.627 95.244 -10.24 2.53136 0.89 1 3 0 o 24.047 6.244 90.00 2.45814 0.11 0 3 1 o 824.020 707.543 -90.00 2.41196 3.69 3 2 0 o 766.552 730.678 90.00 2.35417 3.26 1 0 3 o 3.410 3.486 -90.00 2.34071 0.01 1 3 1 o 1019.616 943.286 -36.28 2.32881 8.49 0 1 3 o 25.143 25.957 90.00 2.31234 0.10 3 0 2 o 0.005 0.005 180.00 2.30632 0.00 2 2 2 o 195.363 173.616 11.08 2.27309 1.55 3 2 1 o 32.359 32.494 104.43 2.23983 0.25 1 1 3 o 787.340 801.773 -67.35 2.23877 6.07 4 0 0 o 386.459 384.317 180.00 2.23671 0.74 2 3 0 o 457.150 416.710 0.00 2.21963 1.74 3 1 2 o 227.677 199.161 -45.23 2.20862 1.71 4 1 0 o 148.182 154.372 0.00 2.14726 0.52 4 0 1 o 144.429 138.347 -90.00 2.13796 0.51 2 0 3 o 62.085 93.436 90.00 2.13203 0.22 2 3 1 o 130.799 126.838 164.87 2.12303 0.91 0 3 2 o 1000.085 964.850 90.00 2.09166 3.39 4 1 1 o 222.399 187.218 -142.10 2.05944 1.46 2 1 3 o 13.507 14.867 -141.31 2.05414 0.09 0 2 3 o 10.812 18.256 0.00 2.04969 0.04 1 3 2 o 199.445 168.872 -128.02 2.03674 1.28 1 2 3 o 221.507 214.462 -176.27 1.99793 1.36 3 2 2 o 274.758 283.838 10.77 1.97641 1.66 3 3 0 o 329.980 362.450 90.00 1.94097 0.96 4 2 0 o 2.156 3.814 0.00 1.93208 0.01 0 4 0 o 0.089 3.491 0.00 1.91740 0.00 4 0 2 o 99.921 99.030 180.00 1.90536 0.28 2 3 2 o 167.407 106.693 90.52 1.89477 0.93 3 0 3 o 487.795 472.225 90.00 1.88158 1.34 3 3 1 o 148.901 135.532 12.31 1.87538 0.82 1 4 0 o 57.844 51.391 90.00 1.87483 0.16 4 2 1 o 221.837 215.914 113.56 1.86736 1.20 2 2 3 o 342.708 367.694 32.65 1.86340 1.86 0 4 1 o 11.699 17.673 0.00 1.85409 0.03 4 1 2 o 31.968 48.518 78.85 1.84915 0.17 3 1 3 o 46.292 37.089 -146.06 1.82739 0.24 0 0 4 o 38.824 88.365 180.00 1.81889 0.05 1 4 1 o 54.079 48.586 69.48 1.81552 0.28 1 0 4 o 9.529 26.573 0.00 1.78243 0.03 0 1 4 o 122.462 165.352 90.00 1.76980 0.30 2 4 0 o 372.584 309.830 0.00 1.76233 0.90 0 3 3 o 105.789 57.501 90.00 1.75947 0.25 5 1 0 o 29.355 20.491 -90.00 1.74257 0.07 5 0 1 o 23.330 23.439 -90.00 1.73759 0.05 1 1 4 o 133.971 142.680 141.35 1.73616 0.63 1 3 3 o 56.853 66.564 -68.97 1.72640 0.27 2 4 1 o 43.586 36.725 -84.51 1.71280 0.20 3 3 2 o 371.490 327.815 59.13 1.71246 1.70 4 2 2 o 425.932 401.930 101.43 1.70634 1.95 0 4 2 o 0.314 0.219 180.00 1.69620 0.00 5 1 1 o 691.827 687.125 -0.28 1.69464 3.13 3 2 3 o 452.832 475.581 72.52 1.68920 2.03 2 0 4 o 41.197 59.276 -180.00 1.68493 0.09 4 3 0 o 50.739 78.399 -180.00 1.68338 0.11 1 4 2 o 48.349 36.047 -161.80 1.66652 0.21 2 1 4 o 441.459 457.184 104.09 1.64569 1.89 4 0 3 o 6.453 7.658 90.00 1.64419 0.01 0 2 4 o 21.650 26.282 180.00 1.64340 0.05 4 3 1 o 79.885 63.246 -94.42 1.64005 0.33 2 3 3 o 299.463 274.700 -167.45 1.63737 1.26 5 2 0 o 41.484 61.751 -90.00 1.62153 0.09 1 2 4 o 227.401 234.276 19.55 1.61636 0.93 3 4 0 o 0.931 1.208 -90.00 1.61282 0.00 4 1 3 o 253.471 279.455 -179.41 1.60766 1.04 5 0 2 o 17.242 27.934 0.00 1.60564 0.04 2 4 2 o 208.601 170.815 -19.68 1.58602 0.82 5 2 1 o 381.334 387.560 133.06 1.58270 1.51 3 4 1 o 317.512 206.629 159.40 1.57460 1.23 5 1 2 o 65.816 50.032 -27.31 1.57157 0.25 3 0 4 o 48.400 68.985 0.00 1.55286 0.09 2 2 4 o 5.927 16.133 84.49 1.54260 0.02 4 3 2 o 1.905 2.031 -26.93 1.52773 0.01 3 1 4 o 207.315 287.780 47.80 1.52198 0.77 3 3 3 o 25.935 27.991 -19.07 1.51539 0.09 1 5 0 o 6.900 8.960 -90.00 1.51186 0.01 4 2 3 o 13.670 21.643 171.01 1.51115 0.05 0 4 3 o 71.058 33.872 180.00 1.50409 0.13 0 5 1 o 125.103 70.479 -90.00 1.50092 0.22 6 0 0 o 107.323 109.489 0.00 1.49114 0.09 1 4 3 o 356.755 303.673 48.59 1.48328 1.24 0 3 4 o 597.310 600.616 90.00 1.48206 1.04 5 2 2 o 9.066 8.451 126.74 1.48105 0.03 1 5 1 o 307.989 276.189 26.15 1.48024 1.07 3 4 2 o 47.018 45.682 72.26 1.47441 0.16 5 3 0 o 45.957 54.966 -90.00 1.46596 0.08 6 1 0 o 28.975 25.803 0.00 1.46373 0.05 1 3 4 o 2.792 0.924 -172.90 1.46214 0.01 6 0 1 o 14.635 4.080 -90.00 1.46078 0.02 4 4 0 o 83.893 46.495 0.00 1.45573 0.14 2 5 0 o 10.228 4.233 0.00 1.45099 0.02 5 0 3 o 57.121 47.648 90.00 1.43986 0.09 3 2 4 o 190.638 172.121 -70.86 1.43933 0.63 5 3 1 o 87.098 71.221 -168.74 1.43708 0.28 1 0 5 o 7.231 5.812 90.00 1.43624 0.01 6 1 1 o 11.725 9.027 61.32 1.43498 0.04 0 1 5 o 199.757 208.936 90.00 1.42961 0.33 4 4 1 o 68.620 67.698 39.68 1.42743 0.22 2 4 3 o 135.388 138.590 27.25 1.42566 0.44 2 5 1 o 19.251 23.746 -84.63 1.42296 0.06 5 1 3 o 13.132 13.971 119.60 1.41514 0.04 0 5 2 o 53.099 56.747 90.00 1.41340 0.09 1 1 5 o 26.275 40.904 -43.75 1.41170 0.08 4 0 4 o 1.436 2.119 -180.00 1.41118 0.00 2 3 4 o 60.701 32.345 155.41 1.40686 0.19 1 5 2 o 154.852 167.984 58.45 1.39609 0.48 6 2 0 o 0.030 0.345 -180.00 1.38977 0.00 4 1 4 o 46.586 59.205 33.81 1.38788 0.15 2 0 5 o 48.446 55.005 -90.00 1.38375 0.08 4 3 3 o 27.338 38.570 -9.68 1.38288 0.08 6 0 2 o 2.033 2.288 0.00 1.37973 0.00 6 2 1 o 161.953 116.831 -123.92 1.36509 0.48 3 5 0 o 215.395 147.767 90.00 1.36406 0.32 2 1 5 o 107.466 101.727 -98.86 1.36176 0.32 0 2 5 o 4.344 3.369 0.00 1.36046 0.01 5 3 2 o 61.972 45.926 -147.27 1.35971 0.18 6 1 2 o 21.271 16.062 -14.28 1.35793 0.06 4 4 2 o 36.182 17.172 87.07 1.35153 0.11 5 2 3 o 172.186 143.846 85.38 1.34798 0.50 2 5 2 o 27.097 24.045 -58.50 1.34773 0.08 1 2 5 o 148.451 138.604 -179.38 1.34500 0.43 3 4 3 o 23.961 21.837 156.35 1.34296 0.07 3 5 1 o 65.509 55.059 -2.12 1.34070 0.19 3 3 4 o 26.086 20.069 95.03 1.32721 0.07 4 2 4 o 134.036 132.565 148.38 1.32436 0.38 0 4 4 o 95.222 99.274 0.00 1.31960 0.13 5 4 0 o 119.853 135.785 -90.00 1.30820 0.17 3 0 5 o 21.362 26.528 90.00 1.30775 0.03 1 4 4 o 54.429 52.340 -149.63 1.30548 0.15 2 2 5 o 5.061 8.033 -19.83 1.30160 0.01 6 2 2 o 30.171 69.316 -80.14 1.29825 0.09 0 5 3 o 4.688 9.097 -90.00 1.29637 0.01 3 1 5 o 77.261 55.036 -173.12 1.28914 0.21 6 3 0 o 239.573 213.349 0.00 1.28805 0.32 5 4 1 o 25.490 24.627 110.05 1.28755 0.07 1 5 3 o 116.749 102.644 38.30 1.28297 0.31 0 6 0 o 77.018 94.188 0.00 1.27826 0.05 3 5 2 o 43.830 46.005 153.69 1.27722 0.12 5 0 4 o 11.249 10.253 0.00 1.27558 0.01 6 0 3 o 41.497 35.507 -90.00 1.27024 0.05 6 3 1 o 27.247 19.894 -15.05 1.26833 0.07 2 4 4 o 130.993 75.926 -119.14 1.26568 0.34 1 6 0 o 4.899 2.960 -90.00 1.26541 0.01 4 5 0 o 44.037 27.909 0.00 1.26502 0.06 0 3 5 o 42.324 27.494 90.00 1.26462 0.06 7 1 0 o 36.287 30.754 90.00 1.26073 0.05 0 6 1 o 0.010 0.006 0.00 1.25898 0.00 7 0 1 o 165.645 135.000 90.00 1.25884 0.21 5 1 4 o 20.414 15.699 -159.36 1.25830 0.05 5 3 3 o 144.753 112.788 -154.33 1.25457 0.37 6 1 3 o 18.665 18.147 -2.66 1.25317 0.05 1 3 5 o 12.565 9.556 164.37 1.25217 0.03 4 4 3 o 83.349 62.977 21.39 1.24814 0.21 1 6 1 o 163.376 106.859 119.20 1.24670 0.41 4 5 1 o 112.777 85.080 -6.60 1.24632 0.28 2 5 3 o 45.994 40.536 37.42 1.24514 0.11 7 1 1 o 25.155 26.053 39.67 1.24222 0.06 3 2 5 o 58.768 74.432 65.82 1.23775 0.15 4 3 4 o 1.736 2.366 92.09 1.23546 0.00 5 4 2 o 100.345 116.333 -97.12 1.23102 0.25 2 6 0 o 7.738 7.091 0.00 1.22907 0.01 4 0 5 o -0.285 23.667 -90.00 1.21972 0.00 2 3 5 o 21.929 29.705 143.73 1.21692 0.05 6 3 2 o 55.296 45.476 53.75 1.21419 0.13 0 0 6 o 145.370 162.489 180.00 1.21259 0.09 7 2 0 o 45.350 51.155 -90.00 1.21255 0.05 2 6 1 o 17.943 21.738 56.08 1.21190 0.04 5 2 4 o 78.404 59.601 106.31 1.21038 0.19 3 4 4 o 47.086 29.873 48.44 1.20674 0.11 0 6 2 o 101.395 90.476 0.00 1.20598 0.12 7 0 2 o 53.541 49.594 0.00 1.20586 0.06 6 2 3 o 50.855 47.599 -138.53 1.20581 0.12 4 1 5 o 78.609 56.024 114.37 1.20458 0.18 1 0 6 o 16.153 6.926 0.00 1.20161 0.02 0 1 6 o 61.800 20.063 90.00 1.19771 0.07 7 2 1 o 1.837 0.625 135.91 1.19605 0.00 1 6 2 o 167.662 78.169 171.98 1.19517 0.39 4 5 2 o 206.663 117.349 98.71 1.19484 0.48 7 1 2 o 4.591 2.489 98.45 1.19122 0.01 3 5 3 o 136.268 90.924 172.95 1.18890 0.31 1 1 6 o 48.995 38.075 65.09 1.18712 0.11 6 4 0 o -0.431 11.845 0.00 1.17708 0.00 3 6 0 o 44.917 26.881 -90.00 1.17489 0.05 0 5 4 o 21.238 4.570 -90.00 1.17260 0.02 2 0 6 o 121.849 80.950 -180.00 1.17036 0.14 5 5 0 o 6.868 4.989 90.00 1.16458 0.01 2 6 2 o 0.559 0.414 149.06 1.16441 0.00 3 3 5 o 40.493 30.577 178.69 1.16427 0.09 1 5 4 o 137.740 100.375 63.86 1.16266 0.30 4 2 5 o 41.788 34.521 89.97 1.16234 0.09 6 4 1 o 36.442 29.616 -87.53 1.16198 0.08 3 6 1 o 7.043 9.081 -37.58 1.15986 0.02 0 4 5 o 6.137 7.365 180.00 1.15912 0.01