#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/05/2100518.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_2100518_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 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_data_source_file av5050IIsup5.hkl _[local]_cod_data_source_block II 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 0 0 o 99.661 78.617 180.00 5.69643 5.19 0 0 1 o 0.276 10.144 180.00 4.95544 0.00 1 0 -1 o -0.020 0.438 0.00 4.89599 0.00 1 1 0 o 91.896 105.531 -142.96 4.60801 6.24 0 1 1 o 386.961 331.400 -72.73 4.18853 21.87 1 1 -1 o 1801.264 1780.669 -13.79 4.15245 100.00 0 2 0 o 2140.463 1887.661 144.61 3.91899 52.90 1 2 0 o 257.653 246.315 -87.39 3.22870 8.64 1 0 1 o 584.078 559.850 180.00 3.14096 9.32 0 2 1 o 5.214 6.310 105.25 3.07390 0.16 2 0 -1 o 105.279 97.255 0.00 3.09571 1.63 1 2 -1 o 557.330 634.533 48.26 3.05955 16.91 1 1 1 o 609.156 578.353 -13.78 2.91557 16.75 2 1 -1 o 33.242 17.937 156.67 2.87927 0.88 2 0 0 o 989.415 892.084 180.00 2.84822 12.97 1 0 -2 o 7.831 4.172 180.00 2.73115 0.10 2 1 0 o 514.375 481.612 -148.01 2.67695 11.94 1 1 -2 o 52.299 44.186 35.51 2.57906 1.12 0 0 2 o 290.852 263.369 180.00 2.47772 2.88 1 2 1 o 125.319 122.703 -47.80 2.45092 2.44 2 0 -2 o 19.110 19.280 0.00 2.44800 0.19 2 2 -1 o 11.759 4.584 -97.96 2.42924 0.22 1 3 0 o 37.626 32.572 51.64 2.37480 0.69 0 1 2 o 65.462 69.436 -59.80 2.36249 1.19 2 1 -2 o 39.236 45.640 -163.82 2.33668 0.70 0 3 1 o 266.229 298.785 29.65 2.31112 4.65 1 3 -1 o 44.126 50.704 144.82 2.30500 0.77 2 2 0 o 114.939 128.523 -73.77 2.30400 1.99 1 2 -2 o 228.838 294.296 47.36 2.24070 3.76 2 0 1 o 45.548 25.060 180.00 2.11460 0.33 0 2 2 o 119.384 114.159 -118.02 2.09426 1.71 3 0 -1 o 31.917 35.198 0.00 2.09147 0.23 2 2 -2 o 46.939 39.941 30.31 2.07622 0.66 2 1 1 o 238.847 203.012 139.01 2.04161 3.24 3 1 -1 o 22.159 11.151 20.14 2.02076 0.29 1 3 1 o 60.918 61.986 173.00 2.00861 0.80 2 3 -1 o 190.331 186.524 -57.83 1.99663 2.47 1 0 2 o 47.245 35.454 180.00 1.98672 0.30 0 4 0 o 104.884 57.064 93.89 1.95950 0.66 3 0 -2 o 27.160 13.284 0.00 1.95623 0.17 1 1 2 o 98.694 97.723 34.34 1.92582 1.20 2 3 0 o 480.977 468.879 24.54 1.92533 5.83 3 1 -2 o 105.738 97.643 -25.84 1.89801 1.25 3 0 0 o 68.987 67.050 0.00 1.89881 0.40 1 3 -2 o 62.758 70.846 167.35 1.88793 0.74 2 2 1 o 7.599 5.394 118.40 1.86098 0.08 1 4 0 o 122.775 101.723 63.61 1.85294 1.37 3 2 -1 o 611.538 627.290 -137.40 1.84515 6.82 3 1 0 o 9.240 9.146 95.95 1.84543 0.10 0 4 1 o 18.782 17.527 -26.95 1.82221 0.20 1 4 -1 o 191.296 227.322 -173.06 1.81921 2.08 1 0 -3 o 10.584 16.339 180.00 1.80230 0.06 0 3 2 o 88.729 114.177 40.91 1.79783 0.94 2 0 -3 o 5.974 8.648 180.00 1.79363 0.03 2 3 -2 o 70.834 95.336 22.97 1.78637 0.75 1 2 2 o 10.909 8.924 -101.19 1.77203 0.11 1 1 -3 o 407.868 425.238 156.98 1.75646 4.12 3 2 -2 o 24.948 27.194 143.33 1.75029 0.25 2 1 -3 o 78.642 97.854 -162.97 1.74843 0.79 3 2 0 o 123.372 109.345 111.13 1.70880 1.17 1 4 1 o 17.472 5.994 -66.13 1.66251 0.16 2 4 -1 o 24.817 32.852 110.38 1.65569 0.22 0 0 3 o 128.693 124.262 0.00 1.65181 0.57 2 3 1 o 50.061 41.734 -125.11 1.64369 0.44 1 2 -3 o 13.140 9.338 -113.13 1.63744 0.12 3 3 -1 o 28.454 31.077 -166.50 1.63275 0.25 3 0 -3 o 32.927 36.218 0.00 1.63200 0.15 2 2 -3 o 3.260 3.605 -67.68 1.63093 0.03 0 1 3 o 53.247 57.825 151.85 1.61631 0.46 2 4 0 o 34.039 39.074 -53.53 1.61435 0.29 3 1 -3 o 18.580 31.820 -20.82 1.59773 0.16 1 4 -2 o 83.486 115.291 -167.07 1.59211 0.71 1 3 2 o 127.104 119.610 -139.82 1.58143 1.05 3 3 -2 o 14.161 11.271 -54.06 1.56592 0.11 2 0 2 o 60.880 43.435 0.00 1.57048 0.25 3 0 1 o 106.466 97.219 0.00 1.56643 0.43 4 0 -1 o 26.796 24.578 180.00 1.55322 0.11 4 0 -2 o 161.464 159.776 180.00 1.54785 0.64 0 4 2 o 65.839 74.620 -16.17 1.53695 0.52 2 1 2 o 60.079 77.337 119.67 1.53987 0.47 3 3 0 o 27.563 32.084 155.43 1.53600 0.22 3 1 1 o 3.275 3.797 58.97 1.53606 0.03 2 4 -2 o 16.356 22.680 92.30 1.52977 0.13 4 1 -1 o 11.394 10.994 -89.64 1.52359 0.09 0 2 3 o 135.082 121.380 -154.08 1.52213 1.03 1 5 0 o 26.707 29.652 0.92 1.51141 0.20 4 1 -2 o 25.880 24.016 13.00 1.51853 0.20 3 2 -3 o 95.139 118.896 67.61 1.50658 0.72 0 5 1 o 35.400 27.518 136.82 1.49460 0.26 1 5 -1 o 57.773 50.496 106.01 1.49294 0.42 1 3 -3 o 19.736 9.770 -123.65 1.48355 0.14 2 3 -3 o 133.081 102.495 56.43 1.47871 0.95 2 2 2 o 82.594 60.499 54.06 1.45778 0.58 3 2 1 o 37.801 21.555 149.74 1.45455 0.26 4 2 -1 o 25.846 10.328 -56.96 1.44395 0.18 4 2 -2 o 49.647 36.757 -33.20 1.43963 0.34 2 4 1 o 56.977 59.621 -97.82 1.43728 0.39 1 0 3 o 33.116 34.565 0.00 1.43328 0.11 3 4 -1 o 208.088 224.778 6.95 1.42995 1.42 4 0 0 o 72.974 59.499 180.00 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7.613 0.00 1.32332 0.01 4 2 -3 o 5.353 11.336 32.78 1.32824 0.03 1 4 -3 o 9.220 21.788 -111.99 1.32652 0.06 2 4 -3 o 16.014 30.849 54.50 1.32305 0.10 2 5 -2 o 11.327 27.624 -162.57 1.32013 0.07 1 1 -4 o 28.459 33.037 -20.10 1.31378 0.16 0 6 0 o 175.544 178.164 -105.24 1.30633 0.50 3 1 -4 o 30.745 34.209 110.23 1.30485 0.17 2 2 -4 o 74.989 94.181 173.07 1.28953 0.42 1 6 0 o 46.987 8.670 -154.48 1.27328 0.25 3 0 2 o 38.590 15.627 0.00 1.27084 0.10 0 6 1 o 33.300 28.052 136.97 1.26318 0.18 0 4 3 o 36.928 33.446 33.49 1.26295 0.20 1 6 -1 o 8.392 8.675 27.64 1.26218 0.04 2 5 1 o 7.325 6.393 -92.90 1.25931 0.04 1 2 -4 o 11.681 13.445 -37.19 1.26169 0.06 1 3 3 o 47.617 44.004 -140.24 1.25661 0.25 3 5 -1 o 13.236 12.631 9.64 1.25437 0.07 5 0 -2 o 0.925 0.901 180.00 1.25481 0.00 3 1 2 o 9.353 9.064 -65.54 1.25446 0.05 3 4 -3 o 28.144 27.548 173.69 1.25402 0.15 3 2 -4 o 37.709 37.376 -106.94 1.25377 0.20 4 3 0 o 127.329 112.559 -146.10 1.25042 0.66 4 3 -3 o 12.154 4.840 3.45 1.24206 0.06 5 1 -2 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