#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/01/2210134.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_2210134_Fobs loop_ _publ_author_name 'Lineberry, Aaron M.' 'Wheeler, Kraig A.' _publ_section_title ; Strychninium (S)-2-(2-bromophenoxy)propanoate 1.4-hydrate ; _journal_coeditor_code BV2029 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3870 _journal_page_last o3872 _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' _cell_angle_alpha 90.000 _cell_angle_beta 101.359 _cell_angle_gamma 90.000 _cell_length_a 11.8967 _cell_length_b 7.3825 _cell_length_c 15.6221 _exptl_crystal_F_000 627.89 _reflns_d_resolution_high 0.6991 _[local]_cod_data_source_file bv2029Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' kraig02 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 134.55 _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 0 0 93.96 113.69 3.99 o 2 0 0 2085.88 1957.09 96.03 o 3 0 0 673.42 708.84 19.08 o 4 0 0 373.09 452.46 16.26 o 5 0 0 2.41 2.37 2.82 o 6 0 0 194.99 171.28 14.09 o 7 0 0 123.72 114.68 12.57 o 8 0 0 0.83 -4.87 9.94 o 9 0 0 136.34 143.70 16.96 o 10 0 0 20.14 16.30 12.69 o 11 0 0 687.22 595.64 36.30 o 12 0 0 171.59 179.27 28.45 o 13 0 0 621.68 610.21 41.88 o 14 0 0 592.99 558.39 43.77 o 15 0 0 82.79 86.50 31.80 o 16 0 0 208.53 201.08 37.92 o 1 1 0 1011.57 941.58 57.29 o 2 1 0 5056.84 5112.67 80.92 o 3 1 0 3782.04 3747.11 61.52 o 4 1 0 2455.13 2628.61 63.74 o 5 1 0 2486.62 2737.18 238.83 o 6 1 0 2373.54 2576.20 99.51 o 7 1 0 1609.55 1799.05 77.82 o 8 1 0 820.52 899.59 41.09 o 9 1 0 286.47 276.92 14.22 o 10 1 0 2184.94 2189.54 31.86 o 11 1 0 166.67 197.18 19.07 o 12 1 0 245.32 249.92 23.14 o 13 1 0 8.69 10.43 16.48 o 14 1 0 66.00 63.76 19.56 o 15 1 0 108.74 136.55 23.44 o 16 1 0 93.30 90.80 26.14 o 0 2 0 2945.93 2747.98 109.19 o 1 2 0 5962.78 6064.30 147.92 o 2 2 0 4754.61 4686.08 275.80 o 3 2 0 1739.80 1829.16 52.66 o 4 2 0 1908.10 1935.76 36.55 o 5 2 0 18.26 15.76 8.54 o 6 2 0 2646.65 2744.70 54.43 o 7 2 0 238.63 256.16 9.34 o 8 2 0 332.43 353.35 11.24 o 9 2 0 298.69 301.21 17.52 o 10 2 0 355.69 333.99 18.14 o 11 2 0 1109.80 1070.61 31.59 o 12 2 0 38.24 45.96 15.46 o 13 2 0 286.23 308.72 23.71 o 14 2 0 304.21 283.63 30.24 o 15 2 0 472.39 489.56 52.51 o 16 2 0 27.13 8.93 24.63 o 1 3 0 20.17 16.99 4.20 o 2 3 0 274.35 285.15 11.27 o 3 3 0 1073.52 1136.11 26.84 o 4 3 0 3139.37 3326.02 66.04 o 5 3 0 687.09 711.77 33.51 o 6 3 0 886.41 920.58 58.64 o 7 3 0 482.64 408.38 39.98 o 8 3 0 940.44 854.78 16.39 o 9 3 0 1979.84 1885.07 25.68 o 10 3 0 175.27 184.42 13.49 o 11 3 0 162.75 180.11 16.03 o 12 3 0 17.43 13.13 14.52 o 13 3 0 185.67 187.55 22.89 o 14 3 0 20.95 20.01 20.71 o 15 3 0 11.74 3.05 22.44 o 0 4 0 5126.61 5226.46 149.75 o 1 4 0 1016.99 1049.52 25.98 o 2 4 0 3909.02 4018.32 84.74 o 3 4 0 207.31 199.58 15.83 o 4 4 0 960.58 996.80 24.48 o 5 4 0 272.32 258.84 9.49 o 6 4 0 266.13 294.74 15.16 o 7 4 0 17.78 25.16 12.31 o 8 4 0 351.98 302.74 21.80 o 9 4 0 420.30 417.02 24.44 o 10 4 0 161.11 172.91 18.63 o 11 4 0 296.83 288.90 21.49 o 12 4 0 307.32 330.48 25.02 o 13 4 0 238.26 275.17 26.91 o 14 4 0 266.33 277.07 28.35 o 15 4 0 141.25 170.93 37.92 o 1 5 0 113.08 115.32 8.88 o 2 5 0 1062.91 1005.67 34.74 o 3 5 0 546.93 592.22 20.96 o 4 5 0 657.13 660.35 24.59 o 5 5 0 522.63 553.01 16.49 o 6 5 0 408.75 421.43 15.67 o 7 5 0 834.37 813.57 19.62 o 8 5 0 635.74 618.43 27.72 o 9 5 0 56.91 75.03 17.29 o 10 5 0 600.11 587.43 32.90 o 11 5 0 338.51 332.71 32.07 o 12 5 0 129.57 114.56 25.59 o 13 5 0 105.79 90.43 32.11 o 14 5 0 73.72 67.96 33.88 o 0 6 0 3358.38 3683.22 172.95 o 1 6 0 1443.92 1445.91 28.53 o 2 6 0 1330.09 1274.17 29.18 o 3 6 0 731.51 742.75 50.78 o 4 6 0 1342.43 1384.71 28.79 o 5 6 0 18.93 23.52 10.47 o 6 6 0 115.88 132.34 13.83 o 7 6 0 90.79 84.08 12.05 o 8 6 0 290.42 293.38 20.83 o 9 6 0 80.47 112.25 15.66 o 10 6 0 84.47 71.71 20.42 o 11 6 0 28.48 40.03 23.99 o 12 6 0 102.89 93.63 27.37 o 13 6 0 580.28 619.82 43.14 o 1 7 0 43.40 64.15 13.34 o 2 7 0 536.51 548.48 22.30 o 3 7 0 136.22 169.03 25.16 o 4 7 0 351.55 350.34 19.36 o 5 7 0 918.18 941.68 45.43 o 6 7 0 1067.63 1069.15 26.00 o 7 7 0 260.52 310.69 22.96 o 8 7 0 873.02 870.71 29.02 o 9 7 0 138.78 154.18 22.62 o 10 7 0 230.59 293.38 29.10 o 11 7 0 66.62 109.50 29.01 o 12 7 0 17.46 12.04 27.17 o 0 8 0 1199.41 1220.28 91.59 o 1 8 0 313.08 323.51 24.93 o 2 8 0 1331.06 1351.48 31.43 o 3 8 0 3.50 1.10 15.02 o 4 8 0 14.09 27.04 15.86 o 5 8 0 345.93 316.40 23.47 o 6 8 0 295.53 258.20 22.63 o 7 8 0 22.37 21.41 19.81 o 8 8 0 1.05 -18.68 18.68 o 9 8 0 83.64 68.71 21.90 o 10 8 0 51.11 43.87 24.71 o 1 9 0 37.59 21.90 22.24 o 2 9 0 257.86 299.95 31.74 o 3 9 0 100.70 99.44 24.14 o 4 9 0 137.85 134.83 24.77 o 5 9 0 571.51 530.13 34.18 o 6 9 0 157.20 200.36 27.76 o 7 9 0 57.42 63.58 23.48 o 8 9 0 66.15 28.96 22.85 o 0 10 0 252.66 275.23 46.63 o 1 10 0 314.82 348.56 35.01 o 2 10 0 133.76 173.43 28.93 o 3 10 0 18.47 46.03 26.09 o 4 10 0 236.33 257.73 30.68 o 5 10 0 106.11 85.32 32.38 o -16 0 1 664.31 645.92 53.25 o -15 0 1 29.48 26.35 29.14 o -14 0 1 87.69 89.87 29.18 o -13 0 1 257.81 262.06 35.14 o -12 0 1 252.44 228.46 32.18 o -11 0 1 227.12 219.70 29.75 o -10 0 1 887.83 862.52 28.06 o -9 0 1 718.06 707.76 24.77 o -8 0 1 13.67 26.99 10.64 o -7 0 1 614.18 616.15 32.92 o -6 0 1 1514.84 1531.99 38.69 o -5 0 1 7855.48 8269.43 127.73 o -4 0 1 3830.49 4013.23 37.09 o -3 0 1 68.72 60.38 4.72 o -2 0 1 11382.70 11623.32 160.36 o -1 0 1 25.93 39.78 2.74 o 0 0 1 207.28 211.73 4.45 o 1 0 1 2527.97 2545.17 56.42 o 2 0 1 6508.35 6593.43 155.67 o 3 0 1 8626.82 8445.44 902.60 o 4 0 1 8486.35 8669.98 504.82 o 5 0 1 160.34 167.60 8.62 o 6 0 1 15.68 44.92 6.36 o 7 0 1 967.75 944.30 22.95 o 8 0 1 511.71 504.17 20.61 o 9 0 1 1193.55 1168.75 28.29 o 10 0 1 91.32 92.20 20.22 o 11 0 1 241.47 220.95 29.99 o 12 0 1 853.59 877.91 43.67 o 13 0 1 412.82 420.20 62.96 o 14 0 1 16.01 27.37 26.98 o 15 0 1 9.75 -16.55 27.42 o 16 0 1 213.40 221.53 38.35 o -16 1 1 45.54 55.42 23.25 o -15 1 1 246.34 267.30 27.77 o -14 1 1 131.86 154.34 22.12 o -13 1 1 342.42 332.88 26.05 o -12 1 1 397.49 393.53 24.51 o -11 1 1 253.83 306.13 33.76 o -10 1 1 1314.09 1272.10 63.26 o -9 1 1 189.35 203.19 13.41 o -8 1 1 322.89 320.73 12.16 o -7 1 1 549.84 621.29 22.66 o -6 1 1 132.39 178.68 8.42 o -5 1 1 521.24 599.54 23.67 o -4 1 1 730.52 824.28 44.15 o -3 1 1 7192.00 8023.77 176.06 o -2 1 1 1326.65 1471.13 25.08 o -1 1 1 604.08 644.12 36.36 o 0 1 1 1324.96 1332.52 54.19 o 1 1 1 5720.72 5807.95 128.31 o 2 1 1 7979.73 8349.32 192.55 o 3 1 1 6321.50 6631.02 161.78 o 4 1 1 2822.64 3168.86 97.55 o 5 1 1 7033.86 7787.89 214.68 o 6 1 1 723.07 819.60 54.09 o 7 1 1 341.85 314.67 31.73 o 8 1 1 28.45 18.23 4.83 o 9 1 1 265.58 278.83 16.08 o 10 1 1 918.48 908.42 38.69 o 11 1 1 13.94 19.20 13.51 o 12 1 1 55.57 64.10 16.45 o 13 1 1 452.25 419.00 27.35 o 14 1 1 111.19 105.44 20.82 o 15 1 1 195.53 188.84 22.75 o 16 1 1 170.86 189.88 29.53 o -16 2 1 83.21 63.62 26.09 o -15 2 1 13.18 3.63 22.03 o -14 2 1 55.23 57.15 19.08 o -13 2 1 54.11 53.99 17.13 o -12 2 1 277.88 275.99 23.02 o -11 2 1 389.97 398.84 22.28 o -10 2 1 75.39 73.21 11.83 o -9 2 1 422.14 470.09 31.91 o -8 2 1 1839.97 1877.83 43.57 o -7 2 1 3533.97 3701.08 98.79 o -6 2 1 1914.69 2050.37 69.20 o -5 2 1 3184.34 3493.07 78.90 o -4 2 1 2238.86 2535.20 171.09 o -3 2 1 2812.11 3025.88 67.50 o -2 2 1 168.17 184.09 16.08 o -1 2 1 2552.44 2669.56 50.29 o 0 2 1 506.93 540.11 16.76 o 1 2 1 7335.38 7627.14 144.81 o 2 2 1 1822.53 1925.84 41.72 o 3 2 1 3065.30 3163.19 84.33 o 4 2 1 8.07 18.34 7.61 o 5 2 1 394.48 458.10 58.03 o 6 2 1 2433.66 2335.20 37.80 o 7 2 1 613.75 592.29 13.29 o 8 2 1 1523.36 1542.27 31.16 o 9 2 1 1819.82 1808.25 45.25 o 10 2 1 1118.02 1091.39 53.23 o 11 2 1 342.37 401.46 30.77 o 12 2 1 24.32 30.55 14.08 o 13 2 1 19.76 24.82 15.62 o 14 2 1 57.51 45.03 21.69 o 15 2 1 47.73 32.12 23.40 o 16 2 1 26.62 12.17 24.79 o -16 3 1 167.26 185.22 29.08 o -15 3 1 14.59 6.58 22.67 o -14 3 1 123.03 151.58 23.93 o -13 3 1 236.51 257.98 33.29 o -12 3 1 193.51 205.25 17.35 o -11 3 1 275.12 257.05 18.03 o -10 3 1 464.56 458.02 17.06 o -9 3 1 63.71 54.49 9.27 o -8 3 1 717.17 721.83 16.48 o -7 3 1 186.63 210.31 9.24 o -6 3 1 70.19 89.85 6.42 o -5 3 1 34.34 46.78 4.89 o -4 3 1 610.41 656.54 19.83 o -3 3 1 222.91 230.54 13.04 o -2 3 1 1764.88 1774.96 38.37 o -1 3 1 5175.33 5272.85 99.75 o 0 3 1 3790.44 4066.17 102.84 o 1 3 1 1292.23 1249.89 79.92 o 2 3 1 696.54 731.51 29.48 o 3 3 1 6133.01 6577.76 85.28 o 4 3 1 1766.54 1756.75 100.78 o 5 3 1 706.14 719.72 20.19 o 6 3 1 143.03 126.64 12.82 o 7 3 1 173.96 183.68 16.57 o 8 3 1 26.94 33.24 11.83 o 9 3 1 680.24 661.20 24.84 o 10 3 1 43.55 33.48 10.64 o 11 3 1 227.45 210.62 20.40 o 12 3 1 1007.84 947.20 33.49 o 13 3 1 410.15 395.62 30.15 o 14 3 1 86.64 65.42 22.18 o 15 3 1 66.46 52.57 24.12 o -15 4 1 78.45 83.97 24.61 o -14 4 1 35.69 33.26 21.02 o -13 4 1 211.25 211.82 25.59 o -12 4 1 463.87 492.01 26.56 o -11 4 1 54.22 50.29 14.87 o -10 4 1 596.17 538.67 18.42 o -9 4 1 202.28 209.86 20.19 o -8 4 1 1060.40 1172.88 83.62 o -7 4 1 1797.93 1791.76 32.75 o -6 4 1 2074.94 2156.62 45.05 o -5 4 1 1512.21 1562.46 49.21 o -4 4 1 1397.82 1297.33 86.74 o -3 4 1 115.99 113.99 7.35 o -2 4 1 908.50 923.57 20.11 o -1 4 1 481.35 515.49 10.84 o 0 4 1 86.62 97.93 6.86 o 1 4 1 13.17 16.03 6.06 o 2 4 1 265.88 268.00 9.18 o 3 4 1 16.36 27.45 5.35 o 4 4 1 634.38 667.91 18.42 o 5 4 1 1416.07 1289.25 64.60 o 6 4 1 1068.24 1107.83 30.77 o 7 4 1 1630.41 1518.46 36.93 o 8 4 1 1086.76 995.51 29.05 o 9 4 1 573.98 569.31 25.95 o 10 4 1 165.01 159.86 18.49 o 11 4 1 20.25 26.04 19.81 o 12 4 1 209.18 224.81 27.96 o 13 4 1 147.31 165.64 23.87 o 14 4 1 125.09 97.68 34.06 o 15 4 1 33.36 19.92 33.13 o -14 5 1 163.64 209.28 37.88 o -13 5 1 131.33 109.78 19.97 o -12 5 1 334.07 315.26 25.06 o -11 5 1 451.57 453.22 25.59 o -10 5 1 174.66 180.28 17.63 o -9 5 1 74.23 91.59 13.70 o -8 5 1 169.67 170.71 13.86 o -7 5 1 84.99 94.47 11.32 o -6 5 1 465.54 447.52 16.52 o -5 5 1 188.31 204.85 13.99 o -4 5 1 284.48 329.25 19.48 o -3 5 1 2824.05 2752.89 58.17 o -2 5 1 1001.79 980.55 34.60 o -1 5 1 599.17 536.31 36.51 o 0 5 1 979.69 893.41 43.66 o 1 5 1 2176.50 2074.20 55.31 o 2 5 1 1441.52 1450.02 22.57 o 3 5 1 3138.89 3119.87 40.91 o 4 5 1 547.37 546.03 36.50 o 5 5 1 728.99 683.71 17.81 o 6 5 1 367.00 409.63 41.11 o 7 5 1 600.57 587.11 26.04 o 8 5 1 140.27 140.17 18.04 o 9 5 1 26.35 4.21 15.40 o 10 5 1 14.61 2.64 16.96 o 11 5 1 137.11 148.92 25.39 o 12 5 1 94.79 64.26 25.00 o 13 5 1 140.40 94.83 34.30 o 14 5 1 424.57 549.03 51.59 o -13 6 1 353.45 380.18 39.80 o -12 6 1 19.10 15.53 24.56 o -11 6 1 213.22 254.34 26.61 o -10 6 1 188.41 194.38 19.44 o -9 6 1 343.48 342.88 22.56 o -8 6 1 139.16 149.89 15.00 o -7 6 1 650.45 670.85 25.42 o -6 6 1 782.45 810.96 21.44 o -5 6 1 770.32 786.47 25.22 o -4 6 1 254.96 301.12 38.50 o -3 6 1 2580.96 2559.53 46.79 o -2 6 1 369.66 384.60 15.32 o -1 6 1 598.82 614.31 22.64 o 0 6 1 378.16 399.63 17.63 o 1 6 1 282.54 290.74 14.51 o 2 6 1 372.36 374.85 15.10 o 3 6 1 1517.13 1539.30 25.42 o 4 6 1 885.09 832.66 56.45 o 5 6 1 250.72 256.75 21.04 o 6 6 1 168.74 171.27 18.24 o 7 6 1 319.89 345.35 20.45 o 8 6 1 875.84 867.47 32.95 o 9 6 1 650.08 678.49 32.44 o 10 6 1 151.89 154.71 22.93 o 11 6 1 484.27 528.74 39.24 o 12 6 1 181.56 238.36 39.61 o 13 6 1 316.20 341.30 43.96 o -12 7 1 185.41 205.42 32.95 o -11 7 1 276.07 283.77 34.47 o -10 7 1 297.83 292.56 25.28 o -9 7 1 157.63 199.77 21.28 o -8 7 1 156.54 204.21 20.85 o -7 7 1 153.47 158.28 16.93 o -6 7 1 26.01 54.25 13.42 o -5 7 1 72.06 87.47 13.78 o -4 7 1 684.37 696.97 22.43 o -3 7 1 256.06 234.78 19.89 o -2 7 1 334.40 367.51 20.63 o -1 7 1 959.22 960.29 22.66 o 0 7 1 106.23 116.60 12.92 o 1 7 1 545.83 553.49 21.91 o 2 7 1 22.21 42.09 13.24 o 3 7 1 1377.33 1337.99 35.92 o 4 7 1 1131.06 1109.43 41.02 o 5 7 1 597.57 572.88 21.60 o 6 7 1 193.43 198.33 17.06 o 7 7 1 275.24 291.89 22.84 o 8 7 1 59.29 71.54 16.50 o 9 7 1 38.37 35.00 21.70 o 10 7 1 113.58 144.20 24.87 o 11 7 1 218.95 225.11 37.33 o 12 7 1 76.49 53.72 29.63 o -11 8 1 78.52 46.22 56.53 o -10 8 1 12.97 27.63 21.29 o -9 8 1 213.56 235.35 27.24 o -8 8 1 196.70 174.39 24.79 o -7 8 1 432.01 443.08 30.88 o -6 8 1 395.93 404.97 25.17 o -5 8 1 254.45 295.25 26.17 o -4 8 1 932.33 951.65 29.20 o -3 8 1 120.43 126.91 17.52 o -2 8 1 596.43 617.57 31.49 o -1 8 1 58.94 44.03 19.17 o 0 8 1 34.49 87.73 17.91 o 1 8 1 6.48 2.24 16.20 o 2 8 1 383.65 420.36 24.31 o 3 8 1 3.30 8.40 15.27 o 4 8 1 397.76 446.32 24.90 o 5 8 1 296.46 319.49 23.61 o 6 8 1 52.24 56.34 19.82 o 7 8 1 352.87 359.07 28.94 o 8 8 1 410.86 432.87 30.54 o 9 8 1 105.02 120.72 25.87 o 10 8 1 350.47 356.62 35.13 o -8 9 1 16.24 34.92 24.64 o -7 9 1 67.92 73.87 25.41 o -6 9 1 44.36 53.01 24.08 o -5 9 1 61.15 57.63 23.21 o -4 9 1 118.87 109.70 24.01 o -3 9 1 268.48 306.74 31.18 o -2 9 1 451.44 405.99 33.11 o -1 9 1 285.87 313.53 31.71 o 0 9 1 501.62 530.52 34.85 o 1 9 1 153.41 156.29 25.34 o 2 9 1 496.82 499.35 34.06 o 3 9 1 286.41 282.67 27.09 o 4 9 1 225.45 262.26 25.87 o 5 9 1 39.32 42.35 21.73 o 6 9 1 153.72 178.57 25.28 o 7 9 1 21.68 -13.27 21.37 o 8 9 1 39.96 39.46 23.22 o -5 10 1 186.30 206.24 36.02 o -4 10 1 267.93 288.36 33.27 o -3 10 1 204.50 215.10 30.01 o -2 10 1 21.81 20.57 25.33 o -1 10 1 64.12 65.97 26.73 o 0 10 1 64.32 65.30 26.93 o 1 10 1 6.53 6.21 25.18 o 2 10 1 3.10 5.75 25.17 o 3 10 1 94.53 105.22 27.00 o 4 10 1 69.78 67.68 32.03 o 5 10 1 125.05 205.26 35.83 o -16 0 2 71.27 99.50 34.34 o -15 0 2 92.07 107.55 32.04 o -14 0 2 217.22 254.75 38.02 o -13 0 2 686.61 621.93 41.72 o -12 0 2 645.24 631.18 39.45 o -11 0 2 90.51 102.37 21.62 o -10 0 2 252.16 249.64 21.60 o -9 0 2 75.71 78.58 13.52 o -8 0 2 1682.53 1690.83 31.37 o -7 0 2 4.64 9.23 7.36 o -6 0 2 3.89 4.06 6.67 o -5 0 2 308.13 329.44 12.79 o -4 0 2 1941.58 1870.25 20.28 o -3 0 2 2341.12 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