#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016092.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_2016092_Fobs loop_ _publ_author_name 'Smith, Graham' 'Wermuth, Urs D.' 'White, Jonathan M.' _publ_section_title ; Pseudopolymorphism in brucine: brucine--water (1/2), the third crystal hydrate of brucine ; _journal_coeditor_code GA3057 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o489 _journal_page_last o492 _journal_volume 63 _journal_year 2007 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.397 _cell_angle_gamma 90.000 _cell_length_a 15.1777 _cell_length_b 7.4496 _cell_length_c 19.7508 _exptl_crystal_F_000 920.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file ga3057Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jmwgs117 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 173.53 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 -8 0 328.35 361.01 39.39 o 2 -8 0 30.01 28.27 15.72 o 3 -8 0 63.91 61.77 28.39 o 4 -8 0 22.59 20.53 20.14 o 5 -8 0 249.67 261.27 53.71 o 6 -8 0 182.32 230.39 52.94 o 7 -8 0 29.74 45.08 27.05 o 1 -7 0 48.91 48.87 14.92 o 2 -7 0 85.78 123.35 34.34 o 3 -7 0 343.51 368.36 34.05 o 4 -7 0 214.75 232.88 45.85 o 5 -7 0 383.25 497.99 57.93 o 6 -7 0 435.92 495.30 59.08 o 7 -7 0 113.36 115.10 37.02 o 8 -7 0 30.96 18.42 20.72 o 9 -7 0 88.61 116.82 40.28 o 10 -7 0 29.59 38.94 26.09 o 0 -6 0 535.88 511.61 47.57 o 1 -6 0 899.65 851.72 61.39 o 2 -6 0 449.30 462.69 46.81 o 3 -6 0 20.65 30.21 11.72 o 4 -6 0 211.14 200.31 24.74 o 5 -6 0 53.85 89.01 29.16 o 6 -6 0 200.49 229.43 44.50 o 7 -6 0 315.19 380.78 57.74 o 8 -6 0 336.56 414.74 60.04 o 9 -6 0 8.01 17.26 18.61 o 10 -6 0 7.13 11.32 19.57 o 11 -6 0 122.10 101.48 37.79 o 12 -6 0 3.72 0.00 20.33 o 1 -5 0 184.39 175.72 28.77 o 2 -5 0 179.70 162.00 17.93 o 3 -5 0 0.99 0.00 8.25 o 4 -5 0 49.27 44.59 12.23 o 5 -5 0 928.85 989.46 68.10 o 6 -5 0 59.13 63.88 22.83 o 7 -5 0 367.28 437.56 50.26 o 8 -5 0 50.66 46.61 23.02 o 9 -5 0 125.66 149.44 38.17 o 10 -5 0 128.26 192.98 43.93 o 11 -5 0 22.93 55.44 27.82 o 12 -5 0 60.54 71.17 29.35 o 13 -5 0 4.35 27.82 24.94 o 1 -4 0 7841.42 7603.16 145.79 o 2 -4 0 975.86 920.97 53.14 o 3 -4 0 1039.86 1081.68 33.11 o 4 -4 0 316.43 315.39 14.43 o 5 -4 0 116.91 112.80 26.28 o 6 -4 0 237.58 265.68 38.56 o 7 -4 0 209.53 219.26 38.17 o 8 -4 0 47.89 81.53 26.86 o 9 -4 0 100.24 115.48 32.42 o 10 -4 0 792.88 706.32 65.99 o 11 -4 0 63.92 95.53 31.46 o 12 -4 0 3.25 21.29 18.42 o 13 -4 0 16.80 4.80 20.14 o 14 -4 0 105.70 163.63 46.81 o 1 -3 0 2444.23 2390.77 71.17 o 2 -3 0 543.40 564.89 39.61 o 3 -3 0 491.80 513.89 16.10 o 4 -3 0 189.12 212.15 11.11 o 5 -3 0 1512.55 1635.92 73.09 o 6 -3 0 1502.78 1662.39 77.69 o 7 -3 0 483.02 574.15 48.92 o 8 -3 0 34.06 42.01 18.61 o 9 -3 0 306.90 287.74 43.55 o 10 -3 0 1329.64 1497.80 90.93 o 11 -3 0 133.61 156.34 39.52 o 12 -3 0 75.86 65.80 28.77 o 13 -3 0 13.79 12.47 23.02 o 14 -3 0 161.52 138.31 43.35 o 15 -3 0 275.12 372.72 67.33 o 1 -2 0 4658.95 4459.65 80.76 o 2 -2 0 7127.99 7224.73 266.74 o 3 -2 0 805.42 839.09 19.75 o 4 -2 0 3826.20 3865.34 87.28 o 5 -2 0 1091.63 1133.80 71.36 o 6 -2 0 1127.22 1119.30 89.20 o 7 -2 0 27.44 22.74 6.90 o 8 -2 0 225.24 239.87 17.43 o 9 -2 0 147.67 144.45 31.84 o 10 -2 0 273.45 337.24 47.19 o 11 -2 0 52.99 82.68 28.20 o 12 -2 0 48.88 44.31 23.79 o 13 -2 0 535.47 574.91 63.50 o 14 -2 0 113.94 112.03 37.21 o 15 -2 0 46.45 58.89 31.27 o 16 -2 0 39.47 83.25 38.37 o 1 -1 0 67.41 73.53 5.25 o 2 -1 0 574.23 552.10 11.92 o 3 -1 0 479.35 439.05 13.05 o 4 -1 0 688.49 687.82 29.35 o 5 -1 0 772.95 746.67 63.98 o 6 -1 0 2600.00 2777.57 257.72 o 7 -1 0 620.41 600.22 43.74 o 8 -1 0 454.99 459.59 55.34 o 9 -1 0 1035.33 999.96 105.31 o 10 -1 0 68.48 92.38 16.22 o 11 -1 0 351.87 421.83 48.34 o 12 -1 0 71.14 88.24 31.65 o 13 -1 0 265.48 272.01 49.68 o 14 -1 0 57.29 68.48 29.35 o 15 -1 0 1.07 0.00 20.33 o 16 -1 0 37.04 25.90 28.01 o 1 0 0 1181.22 1112.33 140.71 o 2 0 0 1867.37 1683.69 32.99 o 3 0 0 691.12 635.49 52.94 o 4 0 0 2851.64 3004.73 398.24 o 5 0 0 171.40 173.78 22.54 o 6 0 0 136.97 132.68 18.70 o 7 0 0 1513.11 1592.20 247.65 o 8 0 0 161.96 199.31 19.23 o 9 0 0 256.41 253.65 21.73 o 10 0 0 24.68 25.46 10.11 o 11 0 0 475.76 497.52 36.74 o 12 0 0 1302.17 1251.97 96.20 o 13 0 0 33.69 42.01 23.21 o 14 0 0 38.21 37.98 25.13 o 15 0 0 4.92 0.00 18.03 o 16 0 0 191.15 181.28 48.53 o 1 1 0 67.27 65.41 8.82 o 2 1 0 574.44 540.66 21.87 o 3 1 0 480.61 461.98 42.59 o 4 1 0 688.31 761.83 102.53 o 5 1 0 772.06 781.47 87.28 o 6 1 0 2600.37 2831.70 253.69 o 7 1 0 620.90 639.83 72.90 o 8 1 0 455.71 450.32 82.58 o 9 1 0 1034.62 1024.98 64.36 o 10 1 0 68.40 74.72 17.36 o 11 1 0 351.85 339.37 58.51 o 12 1 0 71.12 73.76 18.34 o 13 1 0 265.81 256.95 58.32 o 14 1 0 57.43 47.21 16.85 o 15 1 0 1.07 21.29 23.02 o 16 1 0 36.93 32.99 26.66 o 0 2 0 2861.78 2622.31 54.86 o 1 2 0 4660.68 4428.42 81.24 o 2 2 0 7133.55 6314.45 104.36 o 3 2 0 806.08 743.34 36.26 o 4 2 0 3825.37 3843.66 207.56 o 5 2 0 1088.41 1157.06 115.29 o 6 2 0 1127.72 1195.66 113.75 o 7 2 0 27.36 24.20 9.43 o 8 2 0 225.20 238.33 22.45 o 9 2 0 147.68 143.59 20.61 o 10 2 0 273.48 241.41 26.52 o 11 2 0 52.93 49.99 15.86 o 12 2 0 48.79 34.92 14.76 o 13 2 0 535.68 455.63 64.26 o 14 2 0 114.29 74.31 20.65 o 15 2 0 46.31 50.14 18.34 o 16 2 0 39.37 33.78 17.55 o 1 3 0 2444.78 2366.34 85.17 o 2 3 0 543.71 449.07 32.99 o 3 3 0 490.81 438.52 34.53 o 4 3 0 189.20 181.66 26.66 o 5 3 0 1512.18 1495.24 97.93 o 6 3 0 1504.29 1562.81 98.22 o 7 3 0 483.36 474.89 29.47 o 8 3 0 34.20 40.96 12.07 o 9 3 0 307.10 316.70 28.24 o 10 3 0 1328.85 1164.10 52.71 o 11 3 0 133.81 104.36 20.61 o 12 3 0 76.16 77.69 19.30 o 13 3 0 13.83 7.31 11.79 o 14 3 0 161.30 132.23 26.84 o 15 3 0 275.69 263.09 36.88 o 0 4 0 4817.34 4757.75 104.93 o 1 4 0 7835.70 7946.12 152.02 o 2 4 0 976.54 943.42 53.14 o 3 4 0 1037.71 980.25 57.36 o 4 4 0 316.59 310.19 34.53 o 5 4 0 117.09 82.29 22.44 o 6 4 0 237.20 176.87 33.19 o 7 4 0 209.59 189.12 22.91 o 8 4 0 47.78 55.18 14.50 o 9 4 0 99.84 92.95 18.95 o 10 4 0 793.39 709.40 83.16 o 11 4 0 63.73 63.67 18.49 o 12 4 0 3.26 5.01 10.51 o 13 4 0 16.77 15.92 20.53 o 14 4 0 105.59 122.39 40.67 o 1 5 0 185.09 189.52 18.20 o 2 5 0 178.94 165.55 29.35 o 3 5 0 1.00 15.15 11.51 o 4 5 0 49.25 60.23 22.83 o 5 5 0 928.57 747.75 60.23 o 6 5 0 59.31 50.45 22.25 o 7 5 0 367.14 318.05 47.96 o 8 5 0 50.94 64.07 27.05 o 9 5 0 125.79 127.37 36.06 o 10 5 0 127.75 92.85 30.31 o 11 5 0 22.82 36.06 23.40 o 12 5 0 60.45 28.39 22.25 o 13 5 0 4.41 11.51 17.84 o 0 6 0 535.88 573.38 46.42 o 1 6 0 899.25 898.48 40.72 o 2 6 0 449.84 460.01 46.81 o 3 6 0 20.69 29.93 19.57 o 4 6 0 211.30 169.00 36.45 o 5 6 0 53.87 55.44 24.94 o 6 6 0 200.45 185.50 42.01 o 7 6 0 315.09 238.06 46.42 o 8 6 0 336.67 324.58 54.67 o 9 6 0 8.07 1.53 20.33 o 10 6 0 7.12 0.00 15.73 o 11 6 0 122.21 113.18 39.52 o 12 6 0 3.69 6.91 20.53 o 1 7 0 48.77 32.23 20.14 o 2 7 0 85.54 95.91 30.12 o 3 7 0 344.30 349.13 50.45 o 4 7 0 214.87 229.04 45.08 o 5 7 0 383.21 351.05 53.52 o 6 7 0 435.88 526.38 61.39 o 7 7 0 113.44 104.36 35.87 o 8 7 0 30.94 23.21 22.83 o 9 7 0 88.46 68.67 36.45 o 10 7 0 29.56 25.71 26.09 o 3 8 0 64.01 72.70 32.42 o 4 8 0 22.51 24.75 24.94 o 5 8 0 249.85 328.80 58.70 o 6 8 0 182.49 185.12 47.96 o 7 8 0 29.75 33.95 28.39 o -7 -8 1 128.01 133.71 42.20 o -6 -8 1 29.68 81.14 32.42 o -5 -8 1 51.44 81.72 32.61 o -4 -8 1 46.47 64.45 28.58 o -3 -8 1 175.96 135.05 38.17 o -1 -8 1 135.32 132.94 35.68 o 0 -8 1 93.92 94.49 22.65 o 1 -8 1 474.12 469.46 40.01 o 2 -8 1 213.05 253.00 34.38 o 3 -8 1 113.52 145.21 40.86 o 4 -8 1 3.98 0.00 15.54 o 5 -8 1 59.93 75.01 31.08 o 6 -8 1 33.83 45.27 26.28 o -10 -7 1 40.65 68.48 31.27 o -9 -7 1 44.58 36.26 26.28 o -8 -7 1 132.99 178.59 45.27 o -7 -7 1 63.77 61.77 28.97 o -6 -7 1 78.44 103.20 33.57 o -5 -7 1 71.15 105.89 33.57 o -4 -7 1 9.01 0.00 13.04 o -3 -7 1 113.94 102.25 31.27 o -2 -7 1 71.80 65.99 25.32 o -1 -7 1 176.38 169.77 24.82 o 0 -7 1 105.01 94.92 19.52 o 1 -7 1 105.07 118.26 17.44 o 2 -7 1 168.18 162.54 26.63 o 3 -7 1 47.42 47.46 16.69 o 4 -7 1 311.00 340.11 53.52 o 5 -7 1 12.97 5.37 17.84 o 6 -7 1 112.65 77.31 32.23 o 7 -7 1 232.07 269.52 54.10 o 8 -7 1 53.52 72.70 32.80 o 9 -7 1 2.04 0.00 16.88 o -12 -6 1 7.17 15.73 21.10 o -11 -6 1 4.99 12.28 19.57 o -10 -6 1 184.47 213.89 49.88 o -9 -6 1 119.62 181.66 43.16 o -8 -6 1 163.89 195.67 44.70 o -7 -6 1 1268.56 1198.36 84.60 o -6 -6 1 357.77 372.92 52.18 o -5 -6 1 163.22 166.70 36.64 o -4 -6 1 97.13 93.13 18.03 o -3 -6 1 239.94 288.89 42.59 o -2 -6 1 794.92 789.38 59.66 o -1 -6 1 764.89 740.84 56.59 o 0 -6 1 710.70 673.20 38.10 o 1 -6 1 295.93 259.33 24.74 o 2 -6 1 558.47 508.21 34.41 o 3 -6 1 20.31 10.46 9.29 o 4 -6 1 107.99 123.60 21.90 o 5 -6 1 237.63 269.71 46.42 o 6 -6 1 135.33 136.20 35.68 o 7 -6 1 240.30 286.98 51.22 o 8 -6 1 53.44 48.92 23.98 o 9 -6 1 44.37 35.68 26.28 o 10 -6 1 11.46 9.98 18.42 o 11 -6 1 3.28 1.34 18.61 o -14 -5 1 10.65 17.46 20.14 o -13 -5 1 354.14 349.51 63.11 o -12 -5 1 148.71 200.08 48.34 o -11 -5 1 121.09 126.03 37.98 o -10 -5 1 27.46 57.36 25.71 o -9 -5 1 12.55 18.42 17.65 o -8 -5 1 90.21 100.52 30.12 o -7 -5 1 102.94 136.20 33.57 o -6 -5 1 1021.45 1116.45 73.47 o -5 -5 1 642.79 708.59 35.25 o -4 -5 1 228.70 226.93 36.26 o -3 -5 1 641.94 679.46 51.99 o -2 -5 1 488.22 493.39 42.39 o -1 -5 1 610.56 613.66 46.23 o 0 -5 1 44.64 40.48 15.35 o 1 -5 1 168.71 166.97 18.92 o 2 -5 1 51.56 67.63 11.12 o 3 -5 1 18.76 16.40 9.15 o 4 -5 1 46.90 66.38 14.65 o 5 -5 1 254.34 254.37 40.86 o 6 -5 1 265.96 313.64 46.42 o 7 -5 1 336.20 360.83 51.22 o 8 -5 1 28.48 29.73 20.53 o 9 -5 1 4.75 0.00 12.85 o 10 -5 1 35.58 41.82 23.02 o 11 -5 1 354.73 376.94 61.77 o 12 -5 1 86.85 85.36 32.42 o 13 -5 1 126.23 169.00 47.77 o -15 -4 1 46.19 94.96 37.79 o -14 -4 1 101.53 130.64 42.97 o -13 -4 1 5.32 13.43 19.37 o -12 -4 1 26.55 32.99 22.25 o -11 -4 1 96.08 98.98 32.04 o -10 -4 1 15.84 22.83 17.84 o -9 -4 1 540.11 593.71 57.36 o -8 -4 1 298.18 309.04 44.70 o -7 -4 1 41.10 47.00 20.14 o -6 -4 1 825.18 929.03 62.54 o -5 -4 1 251.50 276.08 20.80 o -4 -4 1 578.03 596.13 22.01 o -3 -4 1 1234.72 1402.66 66.37 o -2 -4 1 380.38 402.65 34.34 o -1 -4 1 1783.67 1719.94 66.95 o 1 -4 1 1466.72 1534.48 110.49 o 2 -4 1 1308.97 1340.63 41.52 o 3 -4 1 1181.89 1311.54 31.53 o 4 -4 1 331.89 395.76 31.84 o 5 -4 1 28.27 35.30 17.07 o 6 -4 1 169.92 141.95 31.08 o 7 -4 1 191.88 220.41 39.52 o 8 -4 1 563.45 601.38 56.78 o 9 -4 1 67.47 51.22 22.83 o 10 -4 1 542.77 615.96 62.54 o 11 -4 1 105.92 111.07 35.49 o 12 -4 1 91.40 108.00 37.60 o 13 -4 1 6.94 17.65 21.10 o 14 -4 1 17.76 38.56 31.84 o -15 -3 1 119.61 163.63 47.57 o -14 -3 1 165.82 152.50 44.31 o -13 -3 1 28.08 51.41 26.66 o -12 -3 1 237.84 276.04 51.60 o -11 -3 1 498.07 513.72 55.63 o -10 -3 1 400.14 444.47 49.49 o -9 -3 1 153.58 225.97 39.71 o -8 -3 1 660.72 607.52 51.60 o -7 -3 1 907.63 1017.65 63.11 o -6 -3 1 676.61 753.51 51.79 o -5 -3 1 421.64 467.68 39.33 o -4 -3 1 395.01 382.57 19.78 o -3 -3 1 2646.10 2798.55 41.95 o -2 -3 1 15.27 32.80 12.28 o -1 -3 1 1013.13 1003.84 44.50 o 1 -3 1 1357.61 1335.22 108.67 o 2 -3 1 117.23 116.31 9.76 o 3 -3 1 821.48 912.11 44.98 o 4 -3 1 1336.56 1479.05 139.56 o 5 -3 1 336.74 345.54 16.69 o 6 -3 1 533.64 543.91 20.44 o 7 -3 1 1368.72 1470.37 78.65 o 8 -3 1 58.26 85.17 26.47 o 9 -3 1 196.80 236.91 41.63 o 10 -3 1 53.39 50.26 23.98 o 11 -3 1 9.98 12.28 19.37 o 12 -3 1 171.57 178.40 44.70 o 13 -3 1 440.55 501.63 68.29 o 14 -3 1 129.64 134.09 42.20 o 15 -3 1 8.77 15.54 24.36 o -16 -2 1 73.26 114.71 41.24 o -15 -2 1 157.72 193.56 49.49 o -14 -2 1 166.90 175.52 44.50 o -13 -2 1 252.47 260.12 50.07 o -12 -2 1 50.25 54.10 26.47 o -11 -2 1 1415.75 1512.57 90.16 o -10 -2 1 224.33 213.12 38.94 o -9 -2 1 631.87 604.07 51.79 o -8 -2 1 1650.47 1762.03 90.45 o -7 -2 1 2535.13 2724.48 240.27 o -6 -2 1 2188.16 2256.16 218.01 o -5 -2 1 3799.21 4030.91 101.67 o -4 -2 1 175.70 175.52 21.48 o -3 -2 1 2771.36 2920.41 73.66 o -2 -2 1 7975.57 8363.57 113.95 o -1 -2 1 9464.47 9225.26 109.92 o 1 -2 1 5781.04 5902.77 158.03 o 2 -2 1 1869.41 2028.69 63.01 o 3 -2 1 766.02 727.04 53.42 o 4 -2 1 70.32 76.80 8.63 o 5 -2 1 643.68 704.16 32.80 o 6 -2 1 838.23 833.37 44.98 o 7 -2 1 762.21 734.81 45.85 o 8 -2 1 616.32 614.63 31.08 o 9 -2 1 69.95 45.46 20.33 o 10 -2 1 178.83 182.43 38.37 o 11 -2 1 378.39 374.26 52.94 o 12 -2 1 237.48 273.74 49.88 o 13 -2 1 112.74 120.28 38.56 o 14 -2 1 13.46 41.44 26.66 o 15 -2 1 94.99 112.99 39.33 o -16 -1 1 429.56 524.46 74.62 o -15 -1 1 699.88 701.14 73.85 o -14 -1 1 399.30 474.01 64.26 o -13 -1 1 682.35 773.26 70.02 o -12 -1 1 457.34 408.40 50.83 o -11 -1 1 188.16 155.77 35.10 o -10 -1 1 80.25 73.50 14.29 o -9 -1 1 9.45 21.54 8.43 o -8 -1 1 947.14 956.25 141.47 o -7 -1 1 1118.69 1135.78 80.95 o -6 -1 1 2061.93 2015.13 140.80 o -5 -1 1 858.97 804.38 74.24 o -4 -1 1 5761.19 5686.92 415.50 o -3 -1 1 3631.69 3776.74 72.90 o -2 -1 1 17024.71 17613.77 142.53 o -1 -1 1 2025.24 2074.06 38.56 o 0 -1 1 11027.63 11013.90 86.42 o 1 -1 1 1063.92 1065.82 53.23 o 2 -1 1 660.59 680.70 16.78 o 3 -1 1 577.82 552.99 26.38 o 4 -1 1 1061.17 1019.50 37.89 o 5 -1 1 194.24 206.21 15.15 o 6 -1 1 1605.82 1672.81 182.14 o 7 -1 1 47.55 46.50 10.32 o 8 -1 1 48.18 50.95 10.89 o 9 -1 1 463.99 481.21 65.41 o 10 -1 1 1368.94 1459.06 213.79 o 11 -1 1 411.93 385.19 47.00 o 12 -1 1 521.25 550.17 57.93 o 13 -1 1 268.41 285.25 51.03 o 14 -1 1 128.87 146.56 42.39 o 15 -1 1 17.81 20.33 24.17 o 16 -1 1 24.88 51.99 29.54 o -16 0 1 194.52 173.80 46.42 o -15 0 1 133.59 167.66 43.55 o -14 0 1 95.04 119.89 36.64 o -13 0 1 290.71 285.83 48.72 o -12 0 1 699.05 683.37 81.43 o -11 0 1 88.68 99.45 18.75 o -10 0 1 377.24 378.99 27.40 o -9 0 1 56.26 41.14 11.06 o -8 0 1 638.94 643.19 75.10 o -7 0 1 692.52 748.82 85.17 o -6 0 1 911.08 1017.42 133.90 o -5 0 1 536.95 450.37 35.39 o -4 0 1 928.39 826.58 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