#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:57:32 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180868 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/00/2100005.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_2100005_Fobs loop_ _publ_author_name 'Mora, Asilo\'e J.' 'Avila, Edward E.' 'Delgado, Gerzon E.' 'Fitch, Andrew N.' 'Brunelli, Michela' _publ_section_title ; Temperature effects on the hydrogen-bond patterns in 4-piperidinecarboxylic acid ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 96 _journal_page_last 102 _journal_volume 61 _journal_year 2005 _space_group_IT_number 33 _symmetry_space_group_name_Hall 'P -2ac -2n' _symmetry_space_group_name_H-M 'P n 21 a' _cod_data_source_file av5021363Ksup3.hkl _cod_data_source_block 363K loop_ _refln_index_h _refln_index_k _refln_index_l _pd_refln_wavelength_id _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 2 0 0 1 o 1260.754 1141.524 180.00 5.42738 12.54 1 0 1 1 o 370.406 261.221 0.00 5.32787 7.06 0 1 1 1 o 87.849 17.362 -21.18 5.18083 1.58 0 2 0 1 o 12417.029 12390.035 0.51 4.87599 100.00 2 1 0 1 o 914.379 921.153 -84.26 4.74240 13.77 1 1 1 1 o 600.463 606.589 -105.37 4.67557 17.64 2 0 1 1 o 6522.290 6585.484 -180.00 4.05922 72.77 2 1 1 1 o 1521.883 1560.131 -84.10 3.74753 28.90 2 2 0 1 o 418.271 466.341 -163.22 3.62717 3.74 1 2 1 1 o 143.127 179.655 158.04 3.59701 2.52 2 2 1 1 o 1117.608 1116.388 174.10 3.11967 14.81 3 0 1 1 o 2706.427 2655.817 180.00 3.11399 17.79 0 0 2 1 o 231.735 96.952 180.00 3.05758 0.73 3 1 1 1 o 109.282 70.790 -82.58 2.96643 1.32 1 0 2 1 o 87.289 9.571 180.00 2.94306 0.51 0 3 1 1 o 3824.041 3793.121 81.77 2.87032 21.35 1 1 2 1 o 87.542 67.252 -121.22 2.81754 0.95 1 3 1 1 o 1074.198 1076.863 112.91 2.77495 11.23 2 3 0 1 o 1893.056 1841.726 81.43 2.78872 10.00 4 0 0 1 o 219.114 119.350 180.00 2.71369 0.55 2 0 2 1 o 2275.197 2271.276 180.00 2.66393 10.96 3 2 1 1 o 385.836 391.857 -162.59 2.62445 3.62 0 2 2 1 o 92.386 109.612 140.99 2.59041 0.42 4 1 0 1 o 330.554 325.675 -71.63 2.61436 1.54 2 1 2 1 o 6.432 3.511 160.15 2.56978 0.06 2 3 1 1 o 313.157 283.554 -64.12 2.53734 2.74 1 2 2 1 o 325.919 291.543 -19.71 2.51966 2.81 4 0 1 1 o 1181.646 1083.140 -180.00 2.48043 4.93 0 4 0 1 o 309.478 572.842 4.97 2.43799 0.64 4 1 1 1 o -0.094 4.719 130.81 2.40389 0.00 4 2 0 1 o 51.669 64.339 137.92 2.37120 0.20 2 2 2 1 o 144.101 119.302 -158.45 2.33779 1.08 3 0 2 1 o 1184.523 994.052 0.00 2.33540 4.40 3 1 2 1 o 151.908 101.370 -81.46 2.27118 1.06 3 3 1 1 o 120.650 184.796 -90.56 2.24869 0.84 2 4 0 1 o 185.209 244.502 -133.43 2.22392 0.63 1 4 1 1 o 496.771 522.284 162.87 2.21692 3.32 4 2 1 1 o 69.062 74.264 153.58 2.21081 0.47 1 3 2 1 o 406.369 402.152 115.62 2.18172 2.62 3 2 2 1 o 901.031 817.723 -4.41 2.10627 5.46 2 4 1 1 o 22.680 36.464 138.20 2.09000 0.14 4 3 0 1 o 240.660 330.915 -48.09 2.08320 0.72 2 3 2 1 o 31.707 35.641 -148.27 2.06043 0.18 5 0 1 1 o 3098.355 2756.706 0.00 2.04585 8.83 4 0 2 1 o 388.118 300.459 0.00 2.02961 1.09 0 1 3 1 o 177.327 179.439 99.21 1.99527 0.49 1 0 3 1 o 416.034 313.968 0.00 2.00337 1.14 5 1 1 1 o 69.538 53.387 113.62 2.00227 0.38 4 3 1 1 o 22.310 32.610 -154.47 1.97192 0.12 4 1 2 1 o 840.225 807.526 88.94 1.98703 4.49 1 1 3 1 o 182.611 108.050 87.53 1.96239 0.96 3 4 1 1 o 67.290 52.978 -111.69 1.91965 0.34 0 4 2 1 o 114.666 141.896 120.89 1.90621 0.29 3 3 2 1 o 209.790 202.346 -75.37 1.89666 1.03 2 0 3 1 o 11.792 15.510 0.00 1.90824 0.03 5 2 1 1 o 874.097 814.752 2.84 1.88653 4.26 1 4 2 1 o 894.617 908.517 -18.01 1.87748 4.29 4 2 2 1 o 68.739 67.184 -14.85 1.87377 0.33 2 1 3 1 o 12.429 12.126 62.71 1.87273 0.06 0 5 1 1 o 897.831 935.827 73.65 1.85817 2.12 1 2 3 1 o 478.521 431.753 -5.11 1.85306 2.25 2 5 0 1 o 259.287 289.357 70.11 1.83547 0.60 1 5 1 1 o 252.429 325.471 134.16 1.83153 1.17 4 4 0 1 o 57.400 104.192 114.23 1.81358 0.13 2 4 2 1 o 75.601 95.636 -32.14 1.79850 0.33 6 0 0 1 o 375.432 352.600 180.00 1.80913 0.42 6 1 0 1 o 12.439 9.526 -161.27 1.77878 0.03 2 2 3 1 o 1.184 0.866 -89.43 1.77701 0.01 3 0 3 1 o 425.890 309.096 180.00 1.77596 0.91 5 0 2 1 o 2.348 1.226 -180.00 1.77014 0.00 2 5 1 1 o 187.225 180.445 -62.87 1.75799 0.79 3 1 3 1 o 59.441 76.131 60.85 1.74722 0.25 4 4 1 1 o 36.174 37.168 75.95 1.73873 0.15 5 3 1 1 o 27.638 27.325 130.95 1.73148 0.11 5 1 2 1 o 343.176 309.434 86.55 1.74168 1.43 0 3 3 1 o 221.192 201.830 104.06 1.72694 0.45 6 0 1 1 o 207.688 185.707 -180.00 1.73480 0.43 4 3 2 1 o 210.781 220.105 -83.56 1.72159 0.86 6 1 1 1 o 161.709 158.728 96.29 1.70799 0.64 1 3 3 1 o 134.354 137.613 83.36 1.70549 0.54 6 2 0 1 o 152.115 145.168 150.04 1.69614 0.30 3 4 2 1 o 476.641 522.157 -7.70 1.68648 1.87 3 2 3 1 o 14.267 9.561 -145.54 1.66872 0.05 5 2 2 1 o 19.771 12.493 -5.02 1.66389 0.07 3 5 1 1 o 18.333 19.279 -102.76 1.65294 0.07 2 3 3 1 o 329.711 263.528 -73.56 1.64564 1.22 6 2 1 1 o 45.157 47.269 -156.05 1.63444 0.17 1 5 2 1 o 241.153 274.682 123.56 1.62579 0.87 0 6 0 1 o 1445.136 1735.245 1.45 1.62533 1.31 4 0 3 1 o 141.641 168.252 0.00 1.62981 0.26 4 1 3 1 o 32.301 15.439 -122.52 1.60752 0.11 4 5 0 1 o 251.241 276.533 -34.63 1.58377 0.44 6 3 0 1 o 321.753 366.514 108.68 1.58080 0.55 2 5 2 1 o 36.990 45.095 -164.41 1.57370 0.13 5 4 1 1 o 150.065 146.454 14.84 1.56717 0.51 4 4 2 1 o 2.730 2.823 51.07 1.55983 0.01 3 3 3 1 o 204.219 211.406 -55.88 1.55852 0.68 2 6 0 1 o 169.375 176.458 -129.28 1.55701 0.28 1 6 1 1 o 33.907 35.145 116.27 1.55460 0.11 5 3 2 1 o 261.398 270.909 81.22 1.55459 0.87 1 4 3 1 o 478.894 510.303 -8.23 1.54783 1.58 6 0 2 1 o 779.396 816.097 0.00 1.55700 1.29 4 2 3 1 o 58.597 61.591 146.82 1.54575 0.19 6 1 2 1 o 18.258 14.755 -147.26 1.53752 0.06 4 5 1 1 o 32.772 35.214 -179.95 1.53318 0.11 6 3 1 1 o 33.096 30.059 -134.66 1.53049 0.11 0 0 4 1 o 3.154 1.948 0.00 1.52879 0.00 1 0 4 1 o 453.935 313.098 -180.00 1.51385 0.71 2 6 1 1 o 182.164 201.567 164.74 1.50887 0.57 2 4 3 1 o 13.078 12.824 -25.62 1.50268 0.04 3 5 2 1 o 144.204 116.986 -69.33 1.49700 0.44 1 1 4 1 o 65.017 48.504 84.21 1.49593 0.20 7 0 1 1 o 161.250 167.656 -180.00 1.50311 0.25 7 1 1 1 o 26.259 24.562 -76.70 1.48556 0.08 6 2 2 1 o 35.735 33.672 6.62 1.48321 0.11 5 0 3 1 o 19.799 18.952 0.00 1.48601 0.03 2 0 4 1 o 134.510 92.826 180.00 1.47153 0.20 5 1 3 1 o 44.379 21.697 96.06 1.46906 0.13 0 2 4 1 o 127.194 66.534 155.62 1.45877 0.18 4 3 3 1 o 51.948 28.155 130.15 1.45694 0.15 2 1 4 1 o 8.394 4.834 -113.06 1.45506 0.02 6 4 0 1 o 65.227 40.909 121.50 1.45282 0.09 1 2 4 1 o 204.140 135.379 -170.09 1.44577 0.59 3 6 1 1 o 94.160 110.450 -148.31 1.44087 0.27 7 2 1 1 o 14.307 18.215 -157.04 1.43641 0.04 3 4 3 1 o 32.756 40.088 -13.34 1.43548 0.09 0 6 2 1 o 83.421 101.959 121.78 1.43516 0.12 5 4 2 1 o 40.398 33.573 -15.88 1.43240 0.11 1 6 2 1 o 84.161 113.668 -51.44 1.42278 0.24 5 2 3 1 o 82.306 97.901 164.23 1.42147 0.23 6 4 1 1 o 7.326 7.449 -86.65 1.41348 0.02 5 5 1 1 o 11.873 15.879 112.39 1.41168 0.03 0 5 3 1 o 79.118 114.209 106.33 1.40922 0.11 2 2 4 1 o 45.298 65.149 173.53 1.40877 0.13 4 5 2 1 o 23.926 32.927 -61.24 1.40631 0.07 6 3 2 1 o 28.464 40.438 130.56 1.40423 0.08 3 0 4 1 o 22.473 32.248 0.00 1.40825 0.03 1 5 3 1 o 18.537 28.660 81.73 1.39749 0.05 4 6 0 1 o 59.762 75.852 106.62 1.39436 0.08 3 1 4 1 o 19.392 22.950 -85.64 1.39379 0.05 2 6 2 1 o 27.694 40.886 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39.294 58.705 -169.42 1.25919 0.09 4 5 3 1 o 8.958 7.555 137.16 1.25064 0.02 8 3 0 1 o 232.121 213.154 -87.94 1.25214 0.25 6 3 3 1 o 54.296 44.993 91.08 1.24918 0.12 4 7 0 1 o 176.334 160.563 -26.07 1.23936 0.19 2 6 3 1 o 14.418 13.785 -16.98 1.23734 0.03 5 0 4 1 o 0.306 0.268 0.00 1.24996 0.00 2 7 2 1 o 31.647 30.048 -179.54 1.23452 0.07 5 1 4 1 o 6.809 6.924 170.86 1.23982 0.01 8 0 2 1 o 0.047 0.047 180.00 1.24021 0.00 4 3 4 1 o 131.535 115.184 -97.55 1.23251 0.28 8 1 2 1 o 36.111 31.274 -69.89 1.23030 0.08 7 0 3 1 o 111.281 98.510 -180.00 1.23415 0.12 8 3 1 1 o 149.775 129.560 -93.26 1.22669 0.31 6 5 2 1 o 8.955 9.374 143.96 1.21682 0.02 7 1 3 1 o 48.385 38.964 -100.58 1.22439 0.10 4 7 1 1 o 42.251 32.730 145.13 1.21467 0.09 3 4 4 1 o 305.326 342.826 165.23 1.21943 0.63 0 8 0 1 o 1148.748 1371.676 0.29 1.21900 0.59 6 6 0 1 o 45.567 29.260 140.92 1.20906 0.05 1 0 5 1 o 6.374 5.694 0.00 1.21534 0.01 0 1 5 1 o 18.690 12.526 121.58 1.21353 0.02 5 2 4 1 o 77.458 45.115 171.15 1.21081 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1.12621 0.03 2 7 3 1 o 20.303 40.899 44.98 1.12519 0.04 6 6 2 1 o 10.873 20.131 -17.77 1.12434 0.02 3 2 5 1 o 11.866 15.750 5.59 1.12725 0.02 8 0 3 1 o 0.116 0.202 0.00 1.12950 0.00 8 1 3 1 o 9.991 8.918 -74.45 1.12199 0.02 9 0 2 1 o 3.227 2.823 -180.00 1.12195 0.00 8 5 0 1 o 91.747 85.576 -109.41 1.11383 0.08 2 3 5 1 o 125.023 127.613 -85.20 1.12005 0.22 0 6 4 1 o 15.538 14.843 117.76 1.11358 0.01 5 4 4 1 o 141.987 150.622 -178.19 1.11229 0.24 4 8 0 1 o 31.654 33.783 114.11 1.11196 0.03 6 5 3 1 o 27.135 29.053 107.19 1.11174 0.05 4 0 5 1 o 568.352 451.159 0.00 1.11502 0.49 2 8 2 1 o 78.834 88.314 -160.91 1.10846 0.13 9 1 2 1 o 3.352 2.753 -166.56 1.11460 0.01 1 6 4 1 o 19.115 21.661 -144.10 1.10777 0.03 9 3 1 1 o 50.200 53.687 -60.98 1.11191 0.09 8 4 2 1 o 8.156 11.338 -30.14 1.10541 0.01 6 7 0 1 o 42.080 48.867 -147.10 1.10379 0.04 7 6 1 1 o 37.295 42.403 -106.11 1.10354 0.06 4 1 5 1 o 30.397 34.401 94.42 1.10780 0.05 7 4 3 1 o 142.213 139.042 -178.92 1.10111 0.24 4 5 4 1 o 59.490 63.302 -107.56 1.09994 0.10 5 6 3 1 o 41.539 52.477 121.04 1.09672 0.07 3 7 3 1 o 44.677 55.367 20.65 1.09613 0.08 8 5 1 1 o 55.127 67.108 -89.21 1.09580 0.09 5 7 2 1 o 11.144 12.374 60.92 1.09475 0.02 8 2 3 1 o 7.125 7.280 -3.87 1.10036 0.01 4 8 1 1 o 51.028 53.554 154.55 1.09402 0.09 6 3 4 1 o 83.882 97.154 88.12 1.09895 0.14 2 6 4 1 o 12.574 11.315 176.43 1.09086 0.02 1 4 5 1 o 128.551 110.674 -178.61 1.08769 0.21 9 2 2 1 o 75.073 75.047 170.43 1.09338 0.13 6 7 1 1 o 121.168 98.344 118.62 1.08624 0.20 3 3 5 1 o 47.307 43.596 95.80 1.09138 0.08 7 0 4 1 o 7.154 6.800 -180.00 1.08868 0.01 4 2 5 1 o 227.065 183.792 -1.05 1.08696 0.37 3 8 2 1 o 9.483 6.982 -41.33 1.08064 0.02 10 0 0 1 o 674.193 535.120 0.00 1.08548 0.27 7 1 4 1 o 64.272 38.484 -81.18 1.08195 0.10 10 1 0 1 o 224.998 176.172 99.37 1.07881 0.18 2 4 5 1 o 93.775 80.413 -26.08 1.07167 0.15 9 4 1 1 o 21.762 15.936 40.61 1.06453 0.03 3 6 4 1 o 51.872 38.719 124.69 1.06432 0.08 10 0 1 1 o 216.924 157.169 0.00 1.06877 0.17 1 9 1 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