#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/00/2210035.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_2210035_Fobs loop_ _publ_author_name 'Hu, Ai-Xi' 'Xie, Yan-Li' 'Cao, Gao' _publ_section_title ; 2-(3-Chlorophenyl)-4-(2-hydroxyethyl)-3-methylmorpholin-2-ol monohydrate ; _journal_coeditor_code XU2086 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3579 _journal_page_last o3580 _journal_volume 62 _journal_year 2006 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.308 _cell_angle_gamma 90.000 _cell_length_a 15.6667 _cell_length_b 6.1850 _cell_length_c 29.4270 _exptl_crystal_F_000 1232.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file xu2086Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 06121m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 314.74 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 2 0 0 7865.54 13180.93 824.85 o 4 0 0 122.12 271.80 30.55 o 8 0 0 18956.42 28555.06 1787.53 o 10 0 0 823.18 987.73 83.42 o 12 0 0 633.45 781.00 76.06 o 14 0 0 2010.91 2249.03 164.42 o 16 0 0 210.89 177.28 58.36 o 18 0 0 829.17 847.27 95.73 o 1 1 0 5437.19 5027.68 198.94 o 3 1 0 834.21 829.24 54.18 o 5 1 0 2335.25 2772.68 193.66 o 7 1 0 4101.22 5335.96 342.75 o 9 1 0 19.27 6.47 19.85 o 11 1 0 273.72 375.54 32.75 o 13 1 0 176.26 72.85 26.81 o 15 1 0 1151.22 1061.26 76.58 o 17 1 0 215.31 172.83 51.66 o 0 2 0 9810.37 9109.07 429.26 o 2 2 0 3437.55 3539.45 256.19 o 4 2 0 274.31 634.82 56.16 o 6 2 0 10236.98 10888.65 413.03 o 8 2 0 2215.63 2629.65 106.71 o 10 2 0 158.68 270.61 26.97 o 12 2 0 1161.27 1229.52 81.16 o 14 2 0 2139.69 1790.19 108.27 o 16 2 0 19.23 39.90 45.78 o 18 2 0 95.06 150.43 54.48 o 1 3 0 906.22 855.90 88.59 o 3 3 0 404.26 828.37 71.11 o 5 3 0 2921.09 3148.43 158.19 o 7 3 0 1707.35 1658.18 126.50 o 9 3 0 487.71 486.17 45.48 o 11 3 0 11099.05 9755.22 470.52 o 13 3 0 45.27 62.35 48.91 o 15 3 0 10.05 128.23 63.03 o 17 3 0 98.84 80.06 55.36 o 0 4 0 187.09 486.35 64.46 o 2 4 0 857.17 964.87 49.04 o 4 4 0 2935.48 2702.75 114.22 o 6 4 0 4620.23 4552.81 186.27 o 8 4 0 186.42 870.35 88.37 o 10 4 0 196.39 414.77 47.66 o 12 4 0 224.07 317.13 67.59 o 14 4 0 532.66 432.50 58.44 o 16 4 0 0.56 102.49 54.21 o 1 5 0 1840.16 1714.20 98.57 o 3 5 0 310.99 401.30 61.48 o 5 5 0 131.76 513.53 38.75 o 7 5 0 1443.94 1260.49 65.68 o 11 5 0 21.77 389.55 209.81 o 13 5 0 55.94 381.49 92.60 o 0 6 0 310.89 459.52 66.05 o 2 6 0 213.20 289.53 73.86 o 4 6 0 1495.08 1332.77 85.94 o 6 6 0 17.56 167.26 35.27 o 8 6 0 420.30 438.67 46.39 o 10 6 0 414.20 713.52 95.29 o 1 7 0 12.41 82.90 49.79 o 3 7 0 581.12 537.76 59.96 o 5 7 0 561.87 414.63 59.47 o 7 7 0 306.28 317.19 59.21 o -17 1 1 58.40 40.17 66.27 o -15 1 1 146.94 203.78 35.10 o -13 1 1 798.64 855.87 50.23 o -11 1 1 36.38 124.42 33.91 o -9 1 1 2363.53 2976.51 120.24 o -7 1 1 15165.97 20643.25 776.34 o -5 1 1 8113.38 10045.86 380.70 o -3 1 1 1061.08 1221.46 61.61 o -1 1 1 12090.46 10947.00 564.78 o 1 1 1 3361.69 3736.36 194.66 o 3 1 1 29087.18 34304.56 1281.57 o 5 1 1 2620.72 2887.83 113.17 o 7 1 1 20.61 -27.31 22.48 o 9 1 1 137.36 211.99 27.67 o 11 1 1 897.32 1082.52 64.32 o 13 1 1 4.96 -12.33 24.76 o 15 1 1 57.84 89.45 41.24 o 17 1 1 100.57 38.11 44.39 o -18 2 1 1683.42 1389.59 99.12 o -16 2 1 21.86 93.82 47.19 o -14 2 1 623.22 620.63 59.47 o -12 2 1 6.29 44.11 34.96 o -10 2 1 481.37 584.29 70.67 o -8 2 1 62.72 121.38 19.83 o -4 2 1 1184.44 1396.09 100.34 o -2 2 1 2893.15 2755.09 158.50 o 0 2 1 224.33 472.71 39.02 o 2 2 1 14731.93 14517.65 570.06 o 4 2 1 5588.57 5950.13 200.05 o 6 2 1 67.79 -4.62 38.14 o 8 2 1 1103.30 1989.91 129.64 o 10 2 1 961.20 911.13 47.56 o 12 2 1 2239.34 2188.33 95.48 o 14 2 1 221.09 257.79 48.29 o 16 2 1 531.30 573.44 65.67 o 18 2 1 10.56 48.96 54.03 o -17 3 1 29.99 4.29 53.26 o -15 3 1 951.69 701.55 65.86 o -13 3 1 29.93 196.59 127.05 o -9 3 1 27.70 93.08 31.29 o -7 3 1 54.15 260.17 40.12 o -5 3 1 6820.07 7143.73 502.11 o -3 3 1 11418.66 10357.94 444.72 o -1 3 1 307.07 949.44 120.07 o 1 3 1 2819.53 2170.81 66.05 o 3 3 1 383.89 339.07 61.77 o 5 3 1 598.99 584.08 123.65 o 7 3 1 1888.57 1860.74 217.23 o 9 3 1 488.27 541.17 47.82 o 13 3 1 441.55 487.50 57.82 o 15 3 1 688.42 632.88 68.41 o 17 3 1 99.13 123.12 56.66 o -16 4 1 410.77 314.94 61.02 o -14 4 1 43.37 192.48 48.82 o -12 4 1 553.76 548.41 97.21 o -10 4 1 604.65 580.83 54.78 o -8 4 1 1736.63 1715.13 110.95 o -2 4 1 1892.87 2012.92 89.49 o 0 4 1 140.15 752.20 66.93 o 2 4 1 556.24 1071.72 64.26 o 4 4 1 227.03 480.95 55.06 o 6 4 1 2044.00 2666.59 183.52 o 8 4 1 1040.29 1181.32 94.85 o 10 4 1 1159.25 1048.63 72.93 o 12 4 1 430.77 510.89 71.00 o 14 4 1 2.27 89.31 48.25 o 16 4 1 76.27 70.66 54.16 o -13 5 1 1057.35 889.61 72.47 o -11 5 1 379.93 1511.44 141.89 o -9 5 1 1784.77 1753.07 103.13 o -7 5 1 59.88 521.76 53.46 o -3 5 1 5.72 306.53 51.66 o -1 5 1 573.55 1126.40 68.97 o 1 5 1 1139.74 1262.27 210.14 o 3 5 1 2.00 355.35 32.28 o 5 5 1 1068.27 994.80 54.80 o 7 5 1 67.59 199.79 40.14 o 9 5 1 263.89 305.16 180.41 o 11 5 1 303.51 282.99 65.72 o 13 5 1 366.84 514.33 62.88 o -10 6 1 933.42 893.26 72.57 o -8 6 1 620.20 558.77 49.31 o -6 6 1 16.53 110.36 50.52 o -4 6 1 1159.10 854.75 87.93 o -2 6 1 170.18 430.14 64.74 o 0 6 1 413.64 502.16 48.10 o 2 6 1 90.96 204.70 39.13 o 4 6 1 640.50 637.24 80.12 o 6 6 1 485.39 483.68 45.32 o 8 6 1 374.24 440.40 99.35 o 10 6 1 29.60 295.33 55.48 o -7 7 1 51.28 181.58 94.41 o -5 7 1 0.28 170.83 49.54 o -3 7 1 67.40 304.75 50.24 o -1 7 1 12.19 25.54 42.46 o 1 7 1 224.42 188.68 47.03 o 3 7 1 0.12 275.02 50.47 o 5 7 1 146.66 283.44 103.81 o 7 7 1 119.79 225.35 56.69 o -18 0 2 1.87 -41.65 61.22 o -16 0 2 930.75 975.64 97.38 o -14 0 2 1195.66 1375.82 114.19 o -12 0 2 9371.55 11121.16 708.90 o -10 0 2 3107.83 3497.68 233.99 o -8 0 2 19175.96 28615.95 1791.59 o -6 0 2 5.38 52.54 22.31 o -4 0 2 7843.47 13093.01 822.54 o -2 0 2 38.70 20.22 7.36 o 2 0 2 6556.77 6958.87 446.77 o 4 0 2 279.88 280.70 28.25 o 6 0 2 8803.73 9724.90 613.83 o 8 0 2 14135.98 19287.81 1211.07 o 10 0 2 229.80 268.83 45.72 o 12 0 2 9784.26 10518.76 671.97 o 14 0 2 34.00 13.74 43.52 o 16 0 2 4.10 -60.23 50.89 o 18 0 2 626.57 583.06 87.60 o -17 1 2 1150.19 989.15 77.43 o -15 1 2 26.45 62.41 30.60 o -13 1 2 1666.21 1806.42 82.59 o -11 1 2 4128.68 4484.39 178.24 o -9 1 2 1706.86 1976.17 83.55 o -7 1 2 11981.57 15204.65 574.62 o -5 1 2 4750.89 5953.86 284.27 o -3 1 2 4148.90 5108.57 203.92 o -1 1 2 550.56 531.45 62.32 o 1 1 2 42321.16 39995.50 1324.10 o 3 1 2 15639.76 17597.68 658.44 o 5 1 2 314.96 350.04 37.33 o 7 1 2 11266.77 11959.65 452.08 o 9 1 2 11808.96 14261.79 636.79 o 11 1 2 796.64 865.34 54.96 o 13 1 2 880.98 997.17 54.71 o 15 1 2 325.28 400.96 41.91 o 17 1 2 225.85 249.79 60.83 o -18 2 2 52.72 182.11 78.69 o -16 2 2 1104.26 930.76 75.44 o -14 2 2 694.01 785.27 65.49 o -12 2 2 84.60 153.00 38.69 o -10 2 2 1884.49 2001.53 85.45 o -8 2 2 394.35 363.66 25.84 o -6 2 2 8636.54 9306.02 445.21 o -4 2 2 908.69 1292.06 91.77 o -2 2 2 221.23 292.43 22.18 o 0 2 2 30963.28 26351.00 1031.99 o 2 2 2 5345.58 7067.07 242.54 o 6 2 2 2636.05 2640.77 106.37 o 8 2 2 9427.88 10173.13 388.36 o 10 2 2 94.57 120.89 26.45 o 12 2 2 1167.92 1265.23 63.10 o 14 2 2 737.31 643.73 61.05 o 16 2 2 225.89 274.09 89.85 o 18 2 2 308.27 406.91 64.91 o -17 3 2 0.23 -53.65 51.55 o -15 3 2 236.66 239.19 86.50 o -13 3 2 856.57 863.71 153.21 o -11 3 2 69.12 146.14 42.70 o -9 3 2 0.12 22.60 62.76 o -7 3 2 497.71 508.48 94.63 o -5 3 2 3246.22 3807.08 199.55 o -1 3 2 8538.69 7597.23 253.76 o 1 3 2 1089.75 1305.56 76.38 o 3 3 2 1187.80 1253.56 47.92 o 5 3 2 4.82 402.24 47.31 o 7 3 2 513.67 845.57 69.96 o 9 3 2 508.93 874.86 88.59 o 11 3 2 1524.16 1560.32 94.80 o 13 3 2 161.80 242.47 47.66 o 15 3 2 591.41 579.24 65.98 o 17 3 2 59.81 55.44 53.99 o -16 4 2 187.64 249.02 56.52 o -14 4 2 696.62 565.67 63.40 o -12 4 2 15.44 137.36 41.31 o -10 4 2 429.66 416.01 49.11 o -8 4 2 392.17 697.47 76.61 o -6 4 2 2925.05 2445.12 105.91 o -4 4 2 1271.48 1326.24 95.84 o 0 4 2 3061.51 2791.38 139.48 o 2 4 2 1303.07 1288.65 70.51 o 4 4 2 342.13 497.22 68.91 o 6 4 2 2037.72 2065.85 174.53 o 8 4 2 1866.51 2118.08 216.57 o 10 4 2 131.77 412.42 129.58 o 12 4 2 976.70 882.91 67.79 o 14 4 2 616.39 623.73 68.04 o -13 5 2 207.17 441.12 82.98 o -11 5 2 3488.94 2721.51 148.66 o -9 5 2 636.06 1092.69 73.81 o -7 5 2 624.14 566.13 41.30 o -5 5 2 3333.07 2603.04 113.01 o -3 5 2 1591.22 1622.54 142.71 o -1 5 2 83.56 475.83 44.07 o 3 5 2 1001.24 896.99 56.66 o 5 5 2 219.44 263.59 74.52 o 7 5 2 182.00 316.30 58.62 o 9 5 2 1.54 67.62 90.84 o 11 5 2 149.55 162.65 67.32 o 13 5 2 748.31 625.69 64.08 o -10 6 2 1028.72 926.33 91.00 o -8 6 2 14.18 304.51 51.02 o -6 6 2 265.24 300.16 38.06 o -4 6 2 11.05 580.20 76.06 o -2 6 2 436.38 484.47 68.36 o 0 6 2 429.89 534.02 49.34 o 2 6 2 4.14 100.44 55.72 o 4 6 2 31.32 358.97 176.13 o 6 6 2 217.20 310.16 68.62 o 8 6 2 67.64 137.25 48.23 o 10 6 2 105.12 280.83 54.48 o -7 7 2 39.54 165.88 52.73 o -5 7 2 1.31 143.50 84.79 o -3 7 2 141.82 446.51 93.48 o -1 7 2 7.67 98.83 44.21 o 1 7 2 180.32 238.74 49.77 o 3 7 2 411.76 447.36 57.23 o 5 7 2 53.29 174.87 106.01 o 7 7 2 81.97 177.85 56.45 o -19 1 3 3105.56 2667.17 152.81 o -17 1 3 60.75 224.20 61.33 o -15 1 3 259.44 324.36 77.37 o -13 1 3 1912.36 2043.27 91.26 o -11 1 3 117.11 174.54 59.79 o -7 1 3 2499.95 3093.15 123.03 o -5 1 3 114.13 90.01 15.48 o -3 1 3 10.05 15.22 22.20 o -1 1 3 761.93 610.75 49.81 o 1 1 3 38806.18 36494.95 1208.65 o 3 1 3 375.15 324.78 28.69 o 5 1 3 7969.29 8533.03 322.72 o 7 1 3 39.68 26.77 17.14 o 9 1 3 353.53 458.64 36.63 o 11 1 3 4162.07 4687.78 186.00 o 13 1 3 303.42 393.88 38.38 o 15 1 3 487.96 395.34 41.49 o 17 1 3 197.45 165.93 59.18 o -18 2 3 535.32 517.89 68.93 o -16 2 3 42.32 102.60 48.10 o -14 2 3 92.49 196.69 109.80 o -10 2 3 426.88 752.01 60.65 o -8 2 3 64.89 79.42 26.03 o -6 2 3 2841.56 4077.50 681.75 o -4 2 3 3208.19 3210.44 190.52 o -2 2 3 82.38 54.59 14.01 o 2 2 3 20929.18 19546.91 600.37 o 4 2 3 976.23 1041.44 40.57 o 6 2 3 2594.12 2989.51 119.71 o 8 2 3 2125.48 2263.45 111.25 o 10 2 3 530.89 563.51 37.86 o 12 2 3 188.67 200.29 30.65 o 14 2 3 165.75 127.33 46.55 o 16 2 3 823.50 731.82 71.64 o -17 3 3 1.48 102.91 86.11 o -15 3 3 0.16 71.39 46.65 o -13 3 3 996.27 819.81 65.99 o -7 3 3 326.16 1214.03 104.19 o -5 3 3 627.05 1010.42 67.81 o -3 3 3 3724.88 3217.11 158.98 o 1 3 3 2170.18 2374.18 80.13 o 5 3 3 1602.23 1387.69 53.59 o 7 3 3 1210.81 1102.49 52.46 o 9 3 3 7555.02 8412.34 819.14 o 11 3 3 324.88 555.66 107.93 o 13 3 3 240.72 830.57 92.43 o 15 3 3 200.63 271.18 54.65 o 17 3 3 2.76 44.92 56.75 o -16 4 3 253.61 314.35 60.46 o -14 4 3 33.75 104.51 76.83 o -12 4 3 55.74 205.47 116.61 o -10 4 3 114.46 314.00 60.23 o -8 4 3 4104.33 3335.17 172.03 o -4 4 3 4090.19 3425.82 141.48 o -2 4 3 2234.75 1929.28 83.31 o 0 4 3 3504.03 3539.40 138.89 o 2 4 3 3682.47 3406.55 124.97 o 4 4 3 1175.59 1227.62 72.67 o 6 4 3 476.57 417.64 72.15 o 8 4 3 955.19 1863.36 156.51 o 10 4 3 618.34 630.10 78.58 o 12 4 3 401.73 530.06 57.04 o 14 4 3 20.49 93.18 79.41 o -13 5 3 14.00 119.53 49.31 o -9 5 3 1701.45 1323.75 83.43 o -7 5 3 259.06 345.65 67.53 o -5 5 3 210.85 553.60 66.49 o -3 5 3 1558.66 1723.74 79.40 o -1 5 3 17.09 221.57 35.72 o 1 5 3 32.69 343.19 44.51 o 3 5 3 24.12 43.41 31.84 o 5 5 3 255.74 299.34 65.27 o 7 5 3 148.51 298.00 59.90 o 9 5 3 22.20 82.33 40.26 o 11 5 3 104.44 112.43 46.32 o 13 5 3 506.55 606.07 67.21 o -10 6 3 15.35 382.96 127.11 o -8 6 3 42.58 108.60 36.79 o -6 6 3 79.69 220.16 35.55 o -4 6 3 179.77 387.93 80.51 o -2 6 3 1001.74 1100.32 124.91 o 0 6 3 339.98 551.87 50.97 o 2 6 3 92.34 283.46 90.73 o 4 6 3 4.21 241.21 42.59 o 6 6 3 0.02 91.38 47.91 o 8 6 3 54.75 104.81 43.46 o 10 6 3 503.88 627.71 76.00 o -7 7 3 20.45 94.11 49.71 o -5 7 3 258.84 437.25 58.94 o -3 7 3 2.62 256.08 65.72 o -1 7 3 113.03 211.46 83.42 o 1 7 3 112.54 102.14 44.30 o 3 7 3 35.73 341.26 76.72 o 5 7 3 0.49 97.61 49.19 o 7 7 3 213.64 282.78 59.16 o -18 0 4 30.14 -11.21 61.44 o -16 0 4 667.26 626.69 82.43 o -14 0 4 141.93 189.48 57.15 o -12 0 4 1774.45 2004.37 147.06 o -10 0 4 93.80 289.71 49.24 o -8 0 4 11008.20 16843.14 1059.50 o -6 0 4 726.14 1053.13 77.92 o -4 0 4 793.55 1177.54 81.88 o -2 0 4 7959.44 8165.32 512.28 o 0 0 4 12378.36 8881.77 393.91 o 2 0 4 82977.27 66686.64 4152.84 o 4 0 4 99063.85 109898.91 6841.38 o 6 0 4 28832.52 31088.42 1942.39 o 8 0 4 4650.24 4855.14 315.10 o 10 0 4 2883.48 2921.22 199.04 o 12 0 4 321.13 457.54 62.21 o 14 0 4 3056.88 2716.90 194.10 o 16 0 4 365.78 583.50 80.23 o 18 0 4 9.91 -1.10 63.20 o -19 1 4 116.64 175.42 55.03 o -17 1 4 3655.74 3285.68 177.66 o -15 1 4 1044.57 1022.61 75.07 o -13 1 4 54.04 109.51 28.81 o -11 1 4 225.22 311.23 35.90 o -9 1 4 4437.46 5466.69 212.50 o -7 1 4 2719.92 3757.99 182.70 o -5 1 4 9880.40 12128.22 457.60 o -3 1 4 28076.36 30179.03 1562.46 o -1 1 4 47147.78 41989.99 2668.76 o 1 1 4 20477.89 17241.68 494.50 o 3 1 4 42533.39 43403.54 1746.57 o 5 1 4 6715.47 7716.73 293.16 o 7 1 4 3869.45 4086.89 158.72 o 9 1 4 4593.05 4999.75 195.32 o 11 1 4 1782.20 1819.90 81.71 o 13 1 4 462.42 485.61 40.07 o 15 1 4 1920.50 1790.94 86.07 o 17 1 4 534.32 482.88 63.52 o -18 2 4 1309.31 900.75 80.50 o -16 2 4 62.18 50.22 45.33 o -14 2 4 781.07 668.67 85.51 o -12 2 4 4426.45 4390.66 221.43 o -10 2 4 1782.96 2078.37 88.27 o -8 2 4 396.42 436.87 67.15 o -6 2 4 6737.10 7439.96 357.64 o -4 2 4 11506.19 10360.12 555.79 o -2 2 4 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