#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:26:34 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180783 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/14/2011423.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_2011423_Fobs loop_ _publ_author_name 'Park, Kyung-Lae' 'Moon, Byoung-Gi' 'Jung, Sang-Hun' 'Kim, Jin-Gyu' 'Suh, Il-Hwan' _publ_section_title ; Multicentre hydrogen bonds in a 2:1 arylsulfonylimidazolone hydrochloride salt ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1247 _journal_page_last 1250 _journal_volume 56 _journal_year 2000 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 117.622 _cell_angle_gamma 90.000 _cell_length_a 28.9450 _cell_length_b 6.5473 _cell_length_c 27.5260 _exptl_crystal_F_000 2008.00 _reflns_d_resolution_high 0.8355 _cod_data_source_file gg1010Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' GG1010 in C2 (chiral) Full refinement' _shelx_refln_list_code 4 _shelx_f_calc_maximum 544.44 _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' 'x+1/2, y+1/2, z' '-x+1/2, 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 -7 0 561.63 510.26 76.78 o 3 -7 0 517.18 762.02 75.78 o 5 -7 0 838.80 1019.02 100.95 o 7 -7 0 307.79 385.87 69.55 o 9 -7 0 149.75 125.88 67.80 o 11 -7 0 128.53 156.29 65.81 o 13 -7 0 120.41 94.72 62.82 o 0 -6 0 11480.49 11768.08 256.75 o 2 -6 0 4239.36 4027.72 156.04 o 4 -6 0 175.74 237.80 59.58 o 6 -6 0 1038.05 923.05 91.73 o 8 -6 0 2670.52 2779.62 126.88 o 10 -6 0 95.20 58.58 55.09 o 12 -6 0 1209.95 1139.67 100.21 o 14 -6 0 6.96 93.48 50.85 o 16 -6 0 196.69 166.51 63.07 o 18 -6 0 458.76 457.16 82.51 o 1 -5 0 145.63 197.17 43.12 o 3 -5 0 5541.20 5743.20 159.78 o 5 -5 0 3264.78 3120.12 119.65 o 7 -5 0 3852.03 3750.03 137.35 o 9 -5 0 1076.69 1172.32 88.49 o 11 -5 0 6207.71 6329.99 181.22 o 13 -5 0 2554.77 2791.83 131.86 o 15 -5 0 272.21 314.83 53.34 o 17 -5 0 33.02 124.88 47.61 o 19 -5 0 370.77 168.76 71.04 o 21 -5 0 23.53 -33.40 74.53 o 23 -5 0 151.36 114.42 61.32 o 0 -4 0 1374.78 1207.72 66.31 o 2 -4 0 1606.81 1593.59 77.27 o 4 -4 0 63.65 148.57 32.41 o 6 -4 0 7711.38 8139.19 167.51 o 8 -4 0 164.30 150.56 35.15 o 10 -4 0 3490.09 3589.25 122.64 o 12 -4 0 3837.20 3878.16 133.36 o 14 -4 0 852.83 933.52 76.28 o 16 -4 0 2054.50 2212.28 109.68 o 18 -4 0 2183.54 2323.95 122.14 o 20 -4 0 448.64 403.32 72.04 o 22 -4 0 297.85 276.94 63.07 o 24 -4 0 53.43 16.70 55.34 o 26 -4 0 203.22 68.05 70.05 o 1 -3 0 421.21 408.06 30.91 o 3 -3 0 2527.56 2466.04 80.27 o 5 -3 0 14823.39 15793.81 196.67 o 7 -3 0 23443.76 25638.02 260.74 o 9 -3 0 9981.36 11293.22 181.22 o 11 -3 0 575.26 473.61 46.36 o 13 -3 0 1503.19 1661.89 81.26 o 15 -3 0 3175.21 2929.43 111.42 o 17 -3 0 504.16 451.18 58.58 o 19 -3 0 497.48 484.08 67.80 o 21 -3 0 180.23 241.79 52.85 o 23 -3 0 499.17 526.21 69.30 o 25 -3 0 378.31 398.83 73.04 o 27 -3 0 4.08 -8.72 55.59 o 0 -2 0 8615.22 7865.99 96.97 o 2 -2 0 7201.48 7444.23 95.72 o 4 -2 0 12924.12 13306.83 132.36 o 6 -2 0 6038.00 6217.07 97.71 o 8 -2 0 12261.52 12023.83 144.58 o 10 -2 0 3037.53 3184.69 89.99 o 12 -2 0 204.11 276.44 37.14 o 14 -2 0 1325.70 1413.86 72.04 o 16 -2 0 405.91 450.43 48.86 o 18 -2 0 7359.72 7358.98 178.98 o 20 -2 0 416.15 531.69 60.07 o 22 -2 0 1351.13 1206.97 94.97 o 24 -2 0 69.67 14.21 60.57 o 26 -2 0 98.55 76.03 53.84 o 28 -2 0 210.99 115.66 68.55 o 1 -1 0 65173.52 61972.50 245.03 o 3 -1 0 8101.09 7480.62 74.28 o 5 -1 0 3105.55 3509.74 59.33 o 7 -1 0 32245.86 31916.15 251.76 o 9 -1 0 20338.89 20209.14 193.93 o 11 -1 0 10472.41 10898.38 141.09 o 13 -1 0 1246.67 1473.19 65.56 o 15 -1 0 274.19 372.41 43.87 o 17 -1 0 486.09 541.17 49.36 o 19 -1 0 9.60 7.73 30.16 o 21 -1 0 965.29 1156.12 83.51 o 23 -1 0 802.75 755.04 74.78 o 25 -1 0 2856.35 2746.97 145.82 o 27 -1 0 149.66 154.30 55.09 o 29 -1 0 145.04 235.81 64.06 o 4 0 0 3862.20 3996.06 49.36 o 6 0 0 22929.69 22539.58 181.72 o 8 0 0 805.78 872.70 36.39 o 10 0 0 57227.47 58296.25 382.88 o 12 0 0 2830.16 3135.83 78.27 o 14 0 0 10884.17 10694.47 173.24 o 16 0 0 73.63 127.63 34.15 o 18 0 0 5160.54 4945.54 139.34 o 20 0 0 27.22 31.66 48.36 o 22 0 0 524.77 499.54 57.58 o 24 0 0 19.54 19.94 47.61 o 26 0 0 343.81 494.30 74.28 o 28 0 0 20.46 32.90 59.08 o 30 0 0 60.23 47.61 62.57 o 1 1 0 65357.72 61960.03 243.29 o 3 1 0 7861.61 7058.11 72.04 o 5 1 0 3056.24 3242.52 56.34 o 7 1 0 33155.45 33082.49 254.51 o 9 1 0 20496.08 20498.55 195.68 o 11 1 0 10839.08 11023.76 142.58 o 13 1 0 1226.99 1363.76 64.31 o 15 1 0 278.71 497.54 44.12 o 17 1 0 529.31 553.63 51.35 o 19 1 0 10.16 49.11 32.41 o 21 1 0 949.29 886.91 74.28 o 23 1 0 811.28 725.38 71.54 o 25 1 0 2851.22 2921.95 139.34 o 27 1 0 150.78 276.69 57.33 o 29 1 0 143.54 214.37 66.56 o 0 2 0 8671.31 7662.09 94.97 o 2 2 0 7113.73 7404.34 96.47 o 4 2 0 12571.09 12883.32 131.37 o 6 2 0 5963.31 6034.85 96.72 o 8 2 0 12304.07 12172.15 146.82 o 10 2 0 2948.22 3080.24 90.24 o 12 2 0 200.81 263.73 35.15 o 14 2 0 1410.25 1513.82 72.79 o 16 2 0 433.84 480.35 48.11 o 18 2 0 7468.83 7189.72 179.23 o 20 2 0 406.49 425.26 53.59 o 22 2 0 1306.54 1221.93 87.99 o 24 2 0 75.19 48.11 51.60 o 26 2 0 102.25 242.54 55.84 o 28 2 0 220.89 175.74 80.51 o 1 3 0 434.01 345.74 31.66 o 3 3 0 2416.04 2390.76 77.52 o 5 3 0 14580.06 14419.08 192.69 o 7 3 0 23352.95 24246.09 258.49 o 9 3 0 10191.33 10367.93 178.98 o 11 3 0 547.11 540.17 44.12 o 13 3 0 1466.22 1538.25 82.76 o 15 3 0 3195.80 2845.43 114.66 o 17 3 0 477.91 525.21 60.07 o 19 3 0 502.20 519.98 61.07 o 21 3 0 170.90 215.87 53.84 o 23 3 0 489.96 563.10 66.31 o 25 3 0 389.11 417.78 74.78 o 27 3 0 3.39 -35.40 62.57 o 0 4 0 1466.24 1431.31 74.03 o 2 4 0 1555.59 1514.07 76.03 o 4 4 0 69.30 56.09 32.41 o 6 4 0 7761.34 7988.39 172.00 o 8 4 0 181.05 164.77 33.65 o 10 4 0 3566.03 3230.30 120.40 o 12 4 0 3828.36 3851.24 138.35 o 14 4 0 788.77 719.15 71.54 o 16 4 0 2079.28 2074.93 112.92 o 18 4 0 2128.50 2238.20 119.90 o 20 4 0 448.33 516.99 75.28 o 22 4 0 303.00 455.42 64.56 o 24 4 0 50.22 25.67 58.08 o 26 4 0 210.09 314.08 67.30 o 1 5 0 130.15 246.28 36.39 o 3 5 0 5536.81 5567.72 165.02 o 5 5 0 3377.29 3041.35 124.39 o 7 5 0 3757.34 3755.52 137.60 o 9 5 0 1118.49 1010.30 82.26 o 11 5 0 6128.42 6008.18 185.96 o 13 5 0 2498.91 2483.74 130.87 o 15 5 0 261.30 261.49 54.84 o 17 5 0 35.78 89.49 44.87 o 19 5 0 364.00 324.05 56.83 o 21 5 0 21.15 -17.20 65.31 o 23 5 0 149.71 242.54 63.07 o 0 6 0 11544.93 12139.00 260.99 o 2 6 0 4295.91 4055.64 155.55 o 4 6 0 169.84 227.58 56.34 o 6 6 0 1002.14 1083.33 86.50 o 8 6 0 2682.44 2672.93 132.61 o 10 6 0 103.21 27.17 52.85 o 12 6 0 1232.24 1099.78 101.45 o 14 6 0 5.49 -7.98 50.85 o 16 6 0 191.18 132.11 60.57 o 18 6 0 464.76 672.53 90.49 o 1 7 0 581.45 490.57 88.74 o 3 7 0 517.69 572.58 80.51 o 5 7 0 828.08 880.42 89.99 o 7 7 0 312.59 337.26 68.55 o 9 7 0 170.45 128.37 61.57 o 11 7 0 126.91 92.98 59.33 o 13 7 0 113.53 186.21 62.07 o -13 -7 1 67.05 26.92 67.55 o -11 -7 1 14.25 6.48 61.57 o -9 -7 1 32.51 -33.40 65.56 o -7 -7 1 47.51 32.41 65.06 o -5 -7 1 125.40 131.37 59.83 o -3 -7 1 81.26 76.78 50.35 o -1 -7 1 140.76 87.99 50.85 o 1 -7 1 60.25 23.43 73.04 o 3 -7 1 170.52 148.32 71.29 o 5 -7 1 128.49 126.63 65.31 o 7 -7 1 13.60 -62.07 62.07 o 9 -7 1 0.95 16.95 66.56 o 11 -7 1 25.34 17.45 69.05 o 13 -7 1 43.48 -89.74 89.74 o -20 -6 1 44.06 75.28 60.07 o -18 -6 1 110.26 264.23 64.81 o -16 -6 1 150.03 182.72 66.80 o -14 -6 1 49.17 0.00 53.34 o -12 -6 1 257.34 231.07 67.30 o -10 -6 1 193.94 163.27 60.82 o -8 -6 1 42.23 132.11 54.84 o -6 -6 1 97.07 34.65 54.34 o -4 -6 1 233.68 338.51 58.83 o -2 -6 1 376.10 358.45 62.57 o 0 -6 1 306.26 300.15 42.86 o 2 -6 1 27.75 -51.10 55.84 o 4 -6 1 191.66 126.88 51.10 o 6 -6 1 58.49 70.05 51.10 o 8 -6 1 88.88 87.74 45.37 o 10 -6 1 19.91 -14.46 41.88 o 12 -6 1 42.42 39.38 53.59 o 14 -6 1 78.28 41.38 58.33 o 16 -6 1 19.57 8.23 71.29 o 18 -6 1 84.40 79.52 62.82 o -23 -5 1 59.17 105.69 47.61 o -21 -5 1 0.92 36.89 42.63 o -19 -5 1 148.88 80.27 47.11 o -17 -5 1 232.24 160.28 55.59 o -15 -5 1 143.86 165.02 48.36 o -13 -5 1 476.97 399.33 71.04 o -11 -5 1 777.28 709.92 75.78 o -9 -5 1 214.75 202.41 51.60 o -7 -5 1 10.63 -10.72 50.60 o -5 -5 1 321.98 309.10 52.60 o -3 -5 1 271.52 260.24 52.60 o -1 -5 1 31.86 10.22 43.37 o 1 -5 1 122.17 125.38 36.64 o 3 -5 1 267.45 293.64 52.35 o 5 -5 1 83.79 79.52 46.86 o 7 -5 1 553.90 490.57 65.31 o 9 -5 1 83.75 21.69 42.13 o 11 -5 1 424.95 455.92 66.80 o 13 -5 1 769.31 735.85 76.28 o 15 -5 1 409.29 340.75 64.56 o 17 -5 1 12.20 14.71 58.08 o 19 -5 1 138.30 160.03 57.08 o 21 -5 1 63.74 50.85 59.08 o 23 -5 1 31.42 -45.62 78.02 o -26 -4 1 149.95 273.70 58.58 o -24 -4 1 345.15 332.03 73.78 o -22 -4 1 504.38 571.33 77.02 o -20 -4 1 36.07 27.67 50.10 o -18 -4 1 308.87 349.73 57.58 o -16 -4 1 538.33 529.70 64.81 o -14 -4 1 171.04 159.03 39.38 o -12 -4 1 1158.43 1181.79 77.02 o -10 -4 1 733.32 731.61 62.57 o -8 -4 1 289.64 270.71 37.64 o -6 -4 1 288.91 247.53 46.86 o -4 -4 1 33.64 8.97 29.91 o -2 -4 1 72.77 56.09 26.17 o 0 -4 1 4.54 -12.22 22.34 o 2 -4 1 52.49 -19.69 36.64 o 4 -4 1 4.43 36.89 22.43 o 6 -4 1 114.99 167.01 33.90 o 8 -4 1 223.68 210.88 41.88 o 10 -4 1 391.48 425.75 57.33 o 12 -4 1 94.21 31.41 51.10 o 14 -4 1 175.00 177.98 51.85 o 16 -4 1 324.63 385.62 58.33 o 18 -4 1 407.60 498.79 59.33 o 20 -4 1 290.47 325.30 60.82 o 22 -4 1 52.28 100.21 47.61 o 24 -4 1 42.72 64.06 51.10 o -27 -3 1 139.07 140.34 65.56 o -25 -3 1 21.21 -7.73 53.34 o -23 -3 1 276.93 281.43 66.06 o -21 -3 1 591.35 598.75 69.55 o -19 -3 1 157.90 166.51 48.36 o -17 -3 1 405.59 349.73 48.36 o -15 -3 1 68.62 68.30 35.40 o -13 -3 1 634.35 683.75 54.09 o -11 -3 1 222.42 295.14 39.38 o -9 -3 1 272.50 301.12 38.14 o -7 -3 1 912.15 863.72 53.59 o -5 -3 1 67.72 36.64 32.16 o -3 -3 1 341.15 373.66 37.39 o -1 -3 1 197.97 196.43 28.17 o 1 -3 1 18.22 49.85 18.70 o 3 -3 1 290.64 292.39 36.14 o 5 -3 1 83.56 0.00 37.89 o 7 -3 1 10.47 6.73 31.66 o 9 -3 1 972.24 1071.12 59.08 o 11 -3 1 111.03 95.97 37.39 o 13 -3 1 230.56 164.02 42.63 o 15 -3 1 56.55 30.16 34.90 o 17 -3 1 109.51 112.42 42.63 o 19 -3 1 10.37 18.45 36.64 o 21 -3 1 20.97 -6.73 49.11 o 23 -3 1 147.06 88.99 55.59 o 25 -3 1 293.18 200.91 72.29 o 27 -3 1 233.92 239.80 65.31 o -30 -2 1 49.19 69.05 57.83 o -28 -2 1 89.09 100.71 47.86 o -26 -2 1 232.25 285.42 51.10 o -24 -2 1 725.20 743.58 84.00 o -22 -2 1 33.18 6.23 43.37 o -20 -2 1 603.15 668.54 69.30 o -18 -2 1 970.91 926.29 66.06 o -16 -2 1 794.30 723.88 61.07 o -14 -2 1 122.87 129.12 30.91 o -12 -2 1 505.32 498.04 45.62 o -10 -2 1 2091.89 1973.23 72.79 o -8 -2 1 589.96 557.87 37.64 o -6 -2 1 705.25 689.48 36.64 o -4 -2 1 114.86 87.49 19.69 o -2 -2 1 407.09 403.57 27.92 o 0 -2 1 67.36 73.66 14.10 o 2 -2 1 275.99 267.72 25.67 o 4 -2 1 808.97 828.83 38.39 o 6 -2 1 1071.08 1080.09 44.87 o 8 -2 1 1387.12 1239.62 50.85 o 10 -2 1 567.28 660.57 43.37 o 12 -2 1 1784.88 1839.87 78.77 o 14 -2 1 1129.27 1123.21 68.30 o 16 -2 1 24.14 9.47 33.15 o 18 -2 1 1374.71 1523.79 86.25 o 20 -2 1 160.29 136.60 47.36 o 22 -2 1 492.45 485.08 70.54 o 24 -2 1 367.83 320.06 63.56 o 26 -2 1 206.38 257.25 62.57 o 28 -2 1 130.36 85.50 64.81 o -29 -1 1 13.81 128.13 50.35 o -27 -1 1 239.60 289.65 64.06 o -25 -1 1 1158.66 1217.19 97.22 o -23 -1 1 539.11 421.77 63.81 o -21 -1 1 1017.68 1053.92 76.03 o -19 -1 1 109.77 122.39 36.89 o -17 -1 1 966.23 1030.24 68.55 o -15 -1 1 215.97 232.82 39.14 o -13 -1 1 413.02 409.55 39.14 o -11 -1 1 185.43 140.09 25.92 o -9 -1 1 2725.95 2698.36 64.31 o -7 -1 1 1668.60 1599.82 46.61 o -5 -1 1 271.06 255.25 23.18 o -3 -1 1 383.09 363.19 22.19 o -1 -1 1 533.38 485.33 22.93 o 1 -1 1 1330.25 1244.61 31.66 o 3 -1 1 925.51 888.65 31.16 o 5 -1 1 1319.94 1258.32 39.38 o 7 -1 1 141.73 169.01 22.93 o 9 -1 1 876.51 895.38 41.38 o 11 -1 1 451.39 394.60 38.64 o 13 -1 1 358.76 349.73 41.38 o 15 -1 1 238.82 294.89 37.39 o 17 -1 1 133.57 187.70 36.14 o 19 -1 1 641.98 550.89 62.82 o 21 -1 1 33.36 57.58 42.13 o 23 -1 1 20.25 13.21 56.83 o 25 -1 1 959.21 962.19 90.49 o 27 -1 1 95.72 16.20 57.33 o 29 -1 1 95.55 0.00 76.03 o -30 0 1 187.83 218.86 71.79 o -28 0 1 673.57 600.74 80.27 o -26 0 1 138.57 119.15 57.33 o -24 0 1 946.36 880.18 85.25 o -22 0 1 432.00 473.12 56.34 o -20 0 1 666.42 634.89 62.07 o -18 0 1 1125.97 1102.53 72.79 o -16 0 1 2242.34 2231.97 87.99 o -14 0 1 1834.77 1668.12 70.54 o -12 0 1 296.49 310.09 30.16 o -10 0 1 1762.88 1754.62 53.34 o -8 0 1 1387.70 1260.56 41.88 o -6 0 1 4313.29 4020.24 59.58 o -4 0 1 6.64 46.36 12.21 o 2 0 1 1.04 -6.23 14.46 o 4 0 1 755.19 705.69 26.17 o 6 0 1 5346.94 5199.79 72.54 o 8 0 1 1765.47 1716.48 50.60 o 10 0 1 2103.47 1897.70 58.83 o 12 0 1 188.82 182.72 28.42 o 14 0 1 24.34 10.97 27.92 o 16 0 1 35.65 22.19 25.92 o 18 0 1 1775.22 1882.24 92.98 o 20 0 1 359.57 432.98 56.34 o 22 0 1 484.07 514.25 64.31 o 24 0 1 198.68 138.59 47.86 o 26 0 1 660.39 706.93 84.50 o 28 0 1 137.89 94.72 58.83 o 30 0 1 158.82 27.92 75.53 o -29 1 1 14.21 -67.80 67.80 o -27 1 1 251.50 212.63 58.33 o -25 1 1 1149.14 1166.09 94.47 o -23 1 1 545.58 525.46 60.07 o -21 1 1 999.70 958.70 80.27 o -19 1 1 113.32 136.10 38.39 o -17 1 1 1022.60 1109.51 65.31 o -15 1 1 216.05 216.87 37.64 o -13 1 1 411.57 444.95 39.63 o -11 1 1 177.76 191.19 24.43 o -9 1 1 2720.42 2584.69 63.56 o -7 1 1 1710.59 1717.73 46.86 o -5 1 1 268.00 296.88 23.43 o -3 1 1 374.92 340.75 21.19 o -1 1 1 533.04 531.69 21.69 o 1 1 1 1330.93 1304.19 31.16 o 3 1 1 928.13 916.07 31.91 o 5 1 1 1311.63 1265.55 39.14 o 7 1 1 148.35 132.36 21.44 o 9 1 1 878.40 849.52 41.38 o 11 1 1 453.45 526.96 42.38 o 13 1 1 362.53 380.89 40.13 o 15 1 1 217.71 259.49 37.89 o 17 1 1 135.92 120.65 33.65 o 19 1 1 640.49 644.37 65.31 o 21 1 1 32.58 39.38 39.38 o 23 1 1 19.48 6.48 51.10 o 25 1 1 964.93 845.28 93.48 o 27 1 1 97.26 32.16 67.30 o 29 1 1 96.44 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