#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/04/2230485.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_2230485_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Sudto, Kanokorn' 'Ge, Hui-Ming' 'Tan, Ren-Xiang' 'Hannongbua, Supa' 'Chantrapromma, Suchada' _publ_section_title ; Hopeahainol C monohydrate ; _journal_coeditor_code SJ5138 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1392 _journal_page_last o1393 _journal_volume 67 _journal_year 2011 _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 108.933 _cell_angle_gamma 90.000 _cell_length_a 21.2254 _cell_length_b 3.8500 _cell_length_c 25.3530 _exptl_crystal_F_000 968.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file sj5138Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mo_hpc_0m in C2/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 270.26 _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 3310.41 3016.47 80.92 o 4 0 0 73042.27 70751.54 1676.32 o 6 0 0 5760.47 5754.51 134.77 o 8 0 0 668.28 753.33 32.59 o 10 0 0 28508.59 30365.83 380.47 o 12 0 0 151.12 137.03 21.39 o 14 0 0 0.93 24.90 25.00 o 16 0 0 429.66 419.08 38.80 o 18 0 0 274.90 311.45 38.25 o 20 0 0 638.26 534.48 89.55 o 22 0 0 109.12 11.35 32.04 o 24 0 0 114.61 69.93 34.85 o 26 0 0 1959.04 2439.32 171.52 o 1 1 0 1093.86 970.28 23.86 o 3 1 0 2289.12 2096.68 34.47 o 5 1 0 4171.24 3960.82 63.42 o 7 1 0 258.65 254.59 16.47 o 9 1 0 3469.97 3796.07 65.99 o 11 1 0 24.85 23.09 12.55 o 13 1 0 447.23 465.83 51.97 o 15 1 0 187.17 147.25 21.37 o 17 1 0 977.03 865.11 37.10 o 19 1 0 291.67 326.08 27.43 o 21 1 0 42.25 21.19 20.70 o 23 1 0 65.97 11.08 43.67 o 25 1 0 131.80 138.80 33.39 o 0 2 0 293.06 239.14 21.57 o 2 2 0 176.90 164.61 40.36 o 4 2 0 625.80 582.86 46.64 o 6 2 0 339.62 320.97 19.07 o 8 2 0 92.62 96.48 15.74 o 10 2 0 3.06 19.42 19.53 o 12 2 0 362.98 428.56 31.52 o 14 2 0 168.85 179.26 25.46 o 16 2 0 188.74 116.21 88.63 o 20 2 0 268.15 265.21 34.66 o 22 2 0 1179.68 1254.32 103.35 o 1 3 0 499.10 496.23 37.62 o 3 3 0 32.60 42.57 21.09 o 5 3 0 197.65 183.63 31.52 o 7 3 0 0.04 4.69 24.39 o 9 3 0 13.74 62.98 103.48 o 11 3 0 316.20 292.38 68.09 o 13 3 0 696.47 619.82 59.25 o 15 3 0 792.00 748.87 68.41 o 0 4 0 4308.11 5073.26 369.87 o 2 4 0 50.88 435.73 93.55 o 4 4 0 903.78 1699.81 283.21 o 6 4 0 351.30 1738.24 210.46 o 8 4 0 988.98 1664.17 264.76 o 10 4 0 471.26 1809.59 259.61 o 12 4 0 210.36 1513.21 267.79 o -25 1 1 48.11 43.69 35.95 o -23 1 1 275.68 257.25 33.92 o -21 1 1 45.57 33.56 25.27 o -19 1 1 22.02 35.13 18.10 o -17 1 1 69.65 52.06 17.62 o -15 1 1 0.99 18.88 12.17 o -13 1 1 381.89 429.20 20.80 o -11 1 1 0.01 1.77 6.54 o -9 1 1 1224.76 1231.42 28.99 o -7 1 1 2062.99 2253.62 39.00 o -5 1 1 18275.79 17123.83 198.55 o -3 1 1 1079.39 997.39 31.58 o -1 1 1 6211.79 6018.18 77.84 o 1 1 1 11525.73 10614.22 229.67 o 3 1 1 17094.16 16552.45 239.98 o 5 1 1 56.19 52.71 7.70 o 7 1 1 14.85 14.71 6.34 o 9 1 1 423.21 538.87 22.57 o 11 1 1 3666.21 3638.19 58.04 o 13 1 1 40.90 32.63 14.57 o 15 1 1 35.44 21.63 10.71 o 17 1 1 2987.92 3007.72 102.44 o 19 1 1 498.10 509.99 35.59 o 21 1 1 2630.12 3119.49 100.80 o 23 1 1 469.94 449.65 50.78 o 25 1 1 87.13 103.39 31.68 o -24 2 1 29.17 10.92 52.48 o -22 2 1 56.17 5.62 27.52 o -20 2 1 281.47 271.57 35.36 o -16 2 1 1130.74 1111.48 41.98 o -14 2 1 685.78 685.38 42.55 o -12 2 1 868.59 876.95 42.66 o -10 2 1 121.88 114.08 19.38 o -8 2 1 9560.76 9618.07 123.40 o -6 2 1 559.54 623.62 23.68 o -4 2 1 9170.03 8965.56 151.00 o -2 2 1 586.16 582.75 22.91 o 0 2 1 262.39 278.24 16.78 o 2 2 1 4047.45 3716.39 155.27 o 4 2 1 698.93 569.28 38.89 o 6 2 1 1969.63 1990.08 44.26 o 8 2 1 221.18 183.29 19.47 o 10 2 1 177.51 219.17 22.89 o 12 2 1 3.31 13.41 27.92 o 14 2 1 25.64 33.62 20.58 o 16 2 1 11.49 -52.75 87.81 o 18 2 1 887.05 906.34 62.54 o 20 2 1 231.45 162.65 41.66 o 22 2 1 570.10 592.41 76.89 o -21 3 1 273.84 261.77 101.32 o -15 3 1 299.13 292.78 94.73 o -13 3 1 380.49 434.17 89.05 o -11 3 1 16.56 13.17 36.36 o -9 3 1 3176.85 3293.23 233.74 o -7 3 1 37.59 54.85 26.17 o -5 3 1 1308.12 1234.87 89.75 o -3 3 1 37.57 16.06 27.53 o -1 3 1 18.59 -13.34 37.99 o 1 3 1 195.99 188.57 28.15 o 3 3 1 750.11 783.16 49.61 o 5 3 1 1.68 2.39 42.75 o 7 3 1 80.51 35.48 25.90 o 9 3 1 194.82 140.59 122.00 o 11 3 1 2231.32 2471.62 249.71 o 13 3 1 348.84 377.63 145.57 o 15 3 1 377.17 350.63 55.38 o -12 4 1 501.44 1915.83 269.10 o -10 4 1 867.47 1804.73 244.35 o -8 4 1 0.37 277.58 172.64 o -4 4 1 593.13 1179.54 230.07 o -2 4 1 321.53 558.78 105.69 o 0 4 1 86.83 442.62 95.29 o 2 4 1 381.94 909.75 186.17 o 4 4 1 0.00 897.32 431.30 o 6 4 1 1.94 1273.90 175.85 o 8 4 1 749.50 1114.25 247.79 o 10 4 1 1174.33 1080.49 92.85 o 12 4 1 5.35 1064.66 258.14 o -26 0 2 473.72 456.34 55.26 o -24 0 2 457.23 493.37 53.71 o -22 0 2 883.85 789.09 62.15 o -20 0 2 477.81 539.76 73.44 o -18 0 2 662.62 564.52 46.83 o -16 0 2 1440.59 1492.38 62.56 o -14 0 2 32.46 46.27 14.32 o -12 0 2 2257.05 2479.70 53.57 o -10 0 2 394.62 326.03 18.93 o -8 0 2 654.25 562.18 30.53 o -6 0 2 216.73 372.02 43.08 o -4 0 2 4315.22 4020.35 86.15 o -2 0 2 5575.42 3776.33 97.96 o 2 0 2 17444.33 14903.33 355.03 o 4 0 2 538.55 480.38 31.67 o 6 0 2 889.04 979.27 65.78 o 8 0 2 8521.59 9118.59 171.87 o 10 0 2 191.00 327.68 37.29 o 12 0 2 336.08 286.10 24.19 o 14 0 2 29.62 51.15 28.24 o 16 0 2 5866.71 6064.27 153.21 o 18 0 2 271.88 282.65 36.69 o 20 0 2 246.35 265.93 42.13 o 22 0 2 399.04 454.33 49.09 o 24 0 2 3.04 -10.56 31.68 o -25 1 2 22.31 30.38 46.02 o -23 1 2 0.03 -0.19 24.80 o -21 1 2 40.68 26.26 20.36 o -19 1 2 892.86 855.12 39.45 o -17 1 2 3.35 4.70 15.47 o -15 1 2 157.69 106.63 29.37 o -13 1 2 2054.67 2374.36 47.42 o -11 1 2 124.87 150.28 12.45 o -9 1 2 4421.70 4708.62 65.90 o -7 1 2 5746.59 5663.57 76.24 o -5 1 2 1158.24 1007.76 26.18 o -3 1 2 27676.61 27449.83 512.01 o -1 1 2 4321.46 4339.17 71.71 o 1 1 2 64920.68 58726.18 1068.33 o 3 1 2 9768.30 9288.81 138.62 o 5 1 2 9780.71 9690.79 117.19 o 7 1 2 673.92 706.96 19.32 o 9 1 2 150.53 122.18 16.71 o 11 1 2 673.03 628.29 49.04 o 13 1 2 3695.13 3803.80 75.26 o 15 1 2 169.69 217.74 37.40 o 17 1 2 1922.46 1959.39 58.59 o 19 1 2 699.47 660.28 46.95 o 21 1 2 795.12 724.16 72.20 o 23 1 2 47.85 13.14 47.27 o -24 2 2 6.04 -35.42 40.76 o -22 2 2 111.12 92.79 46.22 o -20 2 2 931.08 940.61 75.94 o -18 2 2 38.05 16.61 89.48 o -16 2 2 21.34 -23.84 23.20 o -14 2 2 90.00 75.13 21.31 o -12 2 2 228.32 228.83 19.20 o -10 2 2 107.98 114.11 35.26 o -8 2 2 212.27 200.33 14.69 o -6 2 2 6132.43 5935.57 87.60 o -4 2 2 24.02 17.80 8.41 o -2 2 2 192.08 193.96 15.79 o 0 2 2 250.86 280.78 19.48 o 2 2 2 9.67 8.69 15.78 o 4 2 2 2513.10 2490.75 76.51 o 6 2 2 83.77 86.72 17.91 o 8 2 2 117.65 121.89 25.24 o 10 2 2 100.19 78.61 31.63 o 12 2 2 688.29 799.89 122.97 o 14 2 2 3.12 35.14 54.05 o 18 2 2 123.06 38.34 36.79 o 20 2 2 112.81 107.18 40.50 o 22 2 2 0.30 -38.83 52.80 o -21 3 2 61.75 341.85 151.85 o -15 3 2 59.03 61.84 31.44 o -13 3 2 18.29 10.11 61.55 o -11 3 2 1455.07 1371.76 55.98 o -9 3 2 821.45 823.28 43.47 o -7 3 2 1013.40 967.46 41.12 o -5 3 2 310.93 256.41 68.88 o -3 3 2 7.40 -27.95 30.47 o -1 3 2 196.30 142.73 126.56 o 1 3 2 5979.84 5789.22 143.01 o 3 3 2 17.51 13.77 46.19 o 5 3 2 2129.93 2120.37 180.52 o 7 3 2 47.94 16.36 27.53 o 9 3 2 325.91 377.94 50.62 o 11 3 2 2471.22 2477.01 221.93 o 13 3 2 673.61 650.78 132.69 o 15 3 2 122.82 433.63 470.05 o -12 4 2 2.14 1535.27 233.10 o -10 4 2 658.40 2045.65 248.88 o -6 4 2 27.66 1357.28 224.13 o -4 4 2 2.81 194.69 227.89 o -2 4 2 1.85 209.51 202.74 o 0 4 2 120.91 225.63 227.93 o 2 4 2 4.55 121.35 225.70 o 4 4 2 108.52 361.39 174.94 o 8 4 2 237.43 709.38 208.90 o 10 4 2 10.00 849.79 219.42 o -25 1 3 220.35 158.73 41.45 o -23 1 3 25.57 -3.92 33.22 o -21 1 3 22.66 31.91 21.22 o -19 1 3 41.03 52.14 19.50 o -17 1 3 12.89 9.46 15.93 o -15 1 3 576.17 679.41 30.24 o -13 1 3 1249.95 1276.19 34.81 o -11 1 3 307.22 397.90 18.07 o -9 1 3 8088.55 8457.85 105.43 o -7 1 3 8365.90 8443.67 168.37 o -5 1 3 8148.07 7583.00 125.50 o -3 1 3 50495.11 47738.90 884.95 o -1 1 3 134.82 83.11 44.35 o 1 1 3 46871.87 44578.79 910.63 o 3 1 3 140.55 118.26 22.52 o 5 1 3 2165.00 1866.23 34.76 o 7 1 3 448.18 331.00 14.11 o 9 1 3 152.31 157.65 21.26 o 11 1 3 111.22 124.13 14.67 o 13 1 3 114.23 131.06 17.26 o 15 1 3 239.09 184.69 25.43 o 17 1 3 45.61 37.78 18.32 o 19 1 3 620.84 612.45 38.76 o 21 1 3 148.00 96.56 61.98 o 23 1 3 761.11 839.65 64.50 o -24 2 3 25.05 -53.95 66.97 o -22 2 3 359.66 369.98 78.54 o -20 2 3 5.00 17.95 47.55 o -18 2 3 862.30 902.74 51.52 o -16 2 3 1988.11 2013.81 67.95 o -14 2 3 213.67 288.12 27.87 o -12 2 3 191.56 224.78 19.38 o -10 2 3 1.07 -1.13 11.15 o -8 2 3 5373.41 5610.23 80.74 o -6 2 3 1411.96 1315.70 33.13 o -4 2 3 8909.09 8774.76 441.70 o -2 2 3 29.07 31.15 8.80 o 0 2 3 201.10 230.15 14.32 o 2 2 3 2905.30 2987.02 98.30 o 4 2 3 4904.89 4871.19 99.69 o 6 2 3 634.61 620.12 37.25 o 8 2 3 1880.73 1901.52 230.90 o 10 2 3 1657.13 1752.35 92.28 o 12 2 3 8724.12 8847.25 164.08 o 14 2 3 2502.53 2679.45 172.70 o 16 2 3 731.19 667.60 73.09 o 18 2 3 398.01 389.64 68.40 o 20 2 3 468.04 417.41 67.40 o 22 2 3 2701.14 3064.44 209.09 o -21 3 3 1253.31 1081.24 130.64 o -15 3 3 162.99 120.31 39.77 o -13 3 3 4.35 -13.53 19.95 o -11 3 3 24.72 11.58 18.84 o -9 3 3 53.97 62.02 34.43 o -7 3 3 2123.59 2182.96 59.74 o -5 3 3 446.47 396.16 46.29 o -3 3 3 455.66 490.44 61.26 o -1 3 3 638.89 593.60 87.00 o 1 3 3 84.76 66.12 23.70 o 3 3 3 981.24 947.14 65.14 o 5 3 3 0.53 12.31 22.70 o 7 3 3 178.90 199.46 34.37 o 9 3 3 830.82 738.03 133.19 o 11 3 3 208.27 171.58 81.80 o 13 3 3 0.13 229.10 271.49 o 15 3 3 14.18 282.23 354.06 o -12 4 3 2391.08 3405.04 304.26 o -8 4 3 1683.48 1443.27 200.50 o -6 4 3 29.46 176.11 214.11 o -4 4 3 135.51 692.35 170.28 o -2 4 3 71.92 241.51 194.89 o 0 4 3 104.86 514.76 174.63 o 2 4 3 10.14 93.46 164.62 o 4 4 3 164.81 204.42 90.10 o 6 4 3 445.21 715.21 232.31 o 8 4 3 663.68 1936.55 306.49 o 12 4 3 1.01 1306.40 289.21 o 14 4 3 6.24 1745.19 316.50 o -26 0 4 11.81 -5.77 40.43 o -24 0 4 66.94 5.34 31.70 o -22 0 4 42.49 33.15 31.15 o -20 0 4 1405.66 1494.21 75.56 o -18 0 4 3.29 -21.12 24.17 o -16 0 4 1414.79 1555.13 63.34 o -14 0 4 76.95 81.67 15.72 o -12 0 4 8836.21 10502.19 174.14 o -10 0 4 3302.91 3265.22 66.60 o -8 0 4 18853.67 18997.72 420.23 o -6 0 4 51.75 -2.82 6.12 o -4 0 4 6290.46 6134.18 99.00 o -2 0 4 7394.63 6956.99 316.53 o 0 0 4 595.13 583.69 52.78 o 2 0 4 1251.84 1203.40 69.72 o 4 0 4 3739.02 3240.96 135.28 o 6 0 4 6894.44 6372.72 149.67 o 8 0 4 5326.60 4979.06 108.35 o 10 0 4 5227.95 4934.93 211.21 o 12 0 4 118.52 101.89 34.75 o 14 0 4 8722.80 8936.83 201.55 o 16 0 4 100.36 60.16 25.24 o 18 0 4 14344.34 15343.23 330.30 o 20 0 4 0.01 -20.40 45.07 o 22 0 4 522.77 560.79 55.08 o 24 0 4 0.36 16.33 33.43 o -25 1 4 0.11 -19.40 27.60 o -23 1 4 74.98 52.60 27.62 o -21 1 4 1279.93 1305.07 67.98 o -19 1 4 21.39 12.42 18.08 o -17 1 4 161.76 125.34 17.64 o -15 1 4 1089.51 1141.44 35.51 o -13 1 4 3216.40 3229.27 56.81 o -11 1 4 2000.41 2021.12 39.83 o -9 1 4 1176.84 1060.65 31.39 o -7 1 4 669.73 566.00 29.62 o -5 1 4 4730.81 4475.37 82.36 o -3 1 4 64.09 4.28 49.12 o -1 1 4 473.06 427.41 28.92 o 1 1 4 21847.49 20387.73 433.79 o 3 1 4 2780.98 2679.00 66.12 o 5 1 4 66.84 42.67 8.37 o 7 1 4 1123.59 1152.51 25.88 o 9 1 4 3.34 -6.97 5.90 o 11 1 4 259.05 319.22 25.99 o 13 1 4 1140.62 1228.76 50.68 o 15 1 4 2782.59 2901.52 68.68 o 17 1 4 847.64 879.53 42.43 o 19 1 4 82.17 50.36 24.70 o 21 1 4 12.40 25.81 62.12 o 23 1 4 1.76 -16.99 28.93 o -24 2 4 25.03 -28.48 44.71 o -22 2 4 137.26 84.38 46.75 o -20 2 4 886.66 904.09 100.15 o -18 2 4 220.22 266.21 35.84 o -16 2 4 1485.04 1342.74 53.68 o -14 2 4 10.09 11.84 14.52 o -12 2 4 2.78 9.30 12.44 o -10 2 4 399.85 415.11 38.27 o -8 2 4 683.90 759.79 26.02 o -6 2 4 759.12 667.46 24.54 o -4 2 4 4247.90 1456.35 123.16 o -2 2 4 627.36 575.60 21.90 o 0 2 4 51.18 41.05 9.33 o 2 2 4 2698.53 2620.67 79.66 o 4 2 4 65.51 86.38 18.86 o 6 2 4 508.34 544.31 34.60 o 8 2 4 127.03 84.83 47.61 o 10 2 4 86.41 54.69 41.80 o 12 2 4 65.57 68.69 31.18 o 14 2 4 23.06 48.55 43.03 o 16 2 4 394.01 331.17 43.22 o 18 2 4 68.28 56.80 38.20 o 20 2 4 8.80 12.48 48.34 o 22 2 4 141.06 142.88 37.72 o -21 3 4 740.43 649.15 56.63 o -15 3 4 384.01 373.81 35.80 o -13 3 4 37.73 46.62 22.69 o -11 3 4 1529.56 1456.62 65.51 o -9 3 4 1242.87 1191.07 62.84 o -7 3 4 1983.14 1921.69 86.39 o -5 3 4 180.95 163.10 18.38 o -3 3 4 14.43 -8.13 48.12 o -1 3 4 504.04 474.06 110.25 o 1 3 4 143.19 73.72 61.12 o 3 3 4 1.26 -15.41 21.31 o 5 3 4 11.51 -40.46 20.23 o 7 3 4 452.26 432.26 50.87 o 9 3 4 1331.67 1409.25 161.94 o 11 3 4 156.88 169.30 90.65 o 13 3 4 128.92 142.50 190.33 o 19 3 4 468.23 341.69 96.91 o -14 4 4 312.85 2227.90 234.24 o -10 4 4 187.22 147.91 110.82 o -4 4 4 123.19 731.38 185.11 o -2 4 4 470.49 657.48 206.71 o 0 4 4 310.88 772.71 209.69 o 2 4 4 66.15 597.73 204.36 o 4 4 4 202.63 198.74 91.02 o 6 4 4 93.65 472.32 244.26 o 8 4 4 5.08 796.86 234.00 o 14 4 4 801.89 790.02 287.97 o -25 1 5 5.48 -36.80 37.61 o -23 1 5 49.07 44.01 31.06 o -21 1 5 0.33 -3.08 19.92 o -19 1 5 827.73 884.84 40.68 o -17 1 5 1342.06 1461.32 38.92 o -15 1 5 620.01 618.48 26.94 o -13 1 5 424.27 469.05 20.74 o -11 1 5 3325.98 3428.14 57.96 o -9 1 5 596.19 685.08 24.48 o -7 1 5 55.79 31.42 16.45 o -5 1 5 1040.09 1052.12 47.61 o -3 1 5 353.80 306.09 26.51 o -1 1 5 13316.99 12867.62 198.99 o 1 1 5 4950.26 4903.73 70.52 o 5 1 5 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