#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213691.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_2213691_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Jyothi, K.' 'Foro, Sabine' 'Ko\N-dichlorobenzenesulfonamidate sesquihydrate ; _journal_coeditor_code BT2356 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1644 _journal_page_last m1645 _journal_volume 63 _journal_year 2007 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.7041 _cell_length_b 10.4763 _cell_length_c 30.0370 _exptl_crystal_F_000 1112.00 _reflns_d_resolution_high 0.8001 _[local]_cod_data_source_file bt2356Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TG13 P212121' _shelx_refln_list_code 4 _shelx_f_calc_maximum 242.64 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, 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 0 624.79 670.03 36.18 o 4 0 0 151.22 187.91 31.76 o 6 0 0 6808.06 7482.42 140.80 o 8 0 0 2690.82 2487.65 221.11 o 2 1 0 7.03 42.18 15.26 o 3 1 0 859.77 835.83 30.43 o 4 1 0 1150.69 1204.61 47.84 o 5 1 0 533.90 552.84 46.25 o 6 1 0 23.98 85.43 34.02 o 7 1 0 99.68 88.47 67.43 o 8 1 0 39.86 144.54 105.02 o 1 2 0 1801.64 1617.36 63.30 o 2 2 0 3854.55 4493.79 45.41 o 3 2 0 3.12 63.89 20.25 o 4 2 0 3522.80 3738.14 56.51 o 5 2 0 84.35 95.22 29.77 o 6 2 0 1309.37 1131.30 67.71 o 7 2 0 196.14 229.69 59.13 o 8 2 0 752.81 727.60 124.56 o 1 3 0 11802.68 11631.38 288.54 o 2 3 0 36.31 103.98 29.29 o 3 3 0 461.71 861.09 46.17 o 4 3 0 745.35 715.72 39.69 o 5 3 0 431.23 408.85 40.64 o 6 3 0 24.21 41.09 32.90 o 7 3 0 644.91 600.77 67.10 o 8 3 0 10.08 106.27 99.07 o 0 4 0 7300.35 7674.95 572.89 o 1 4 0 21.49 57.95 17.43 o 2 4 0 11.77 85.56 21.88 o 3 4 0 509.30 516.12 39.60 o 4 4 0 373.43 579.53 81.64 o 5 4 0 26.57 66.85 33.53 o 6 4 0 127.19 139.90 54.38 o 7 4 0 144.53 105.03 61.28 o 1 5 0 3255.52 3083.67 105.13 o 2 5 0 1146.23 1253.89 42.67 o 3 5 0 999.83 1162.90 58.18 o 4 5 0 98.07 164.06 43.45 o 5 5 0 307.70 297.96 58.95 o 6 5 0 30.62 62.39 55.41 o 7 5 0 809.74 884.73 135.02 o 0 6 0 138.41 174.74 36.95 o 1 6 0 52.18 169.54 31.41 o 2 6 0 19291.70 19903.35 487.49 o 3 6 0 137.85 179.75 37.43 o 4 6 0 3478.78 3563.10 78.26 o 5 6 0 5.10 70.04 48.49 o 6 6 0 1118.58 987.57 108.82 o 7 6 0 117.21 38.36 75.81 o 1 7 0 519.23 669.84 44.45 o 2 7 0 4.53 120.59 42.50 o 3 7 0 77.20 110.51 42.08 o 4 7 0 56.47 119.67 47.53 o 5 7 0 264.75 756.98 381.44 o 6 7 0 46.63 81.83 77.55 o 7 7 0 186.56 126.14 90.44 o 0 8 0 818.20 644.32 81.33 o 1 8 0 20.35 85.66 37.85 o 2 8 0 367.28 563.46 51.91 o 3 8 0 155.06 155.47 44.34 o 4 8 0 131.44 306.63 115.05 o 5 8 0 128.00 171.72 71.72 o 6 8 0 0.01 67.97 68.99 o 1 9 0 1809.16 1888.22 90.39 o 2 9 0 839.74 957.34 88.07 o 3 9 0 361.68 395.24 72.84 o 4 9 0 479.86 345.07 93.91 o 5 9 0 1354.39 1254.27 124.86 o 6 9 0 71.70 121.75 87.73 o 0 10 0 232.82 227.93 86.48 o 1 10 0 10.99 59.28 38.41 o 2 10 0 217.27 202.11 109.06 o 3 10 0 1.64 64.50 60.84 o 4 10 0 3.65 85.55 76.19 o 5 10 0 35.44 24.90 61.54 o 1 11 0 3.62 32.16 62.02 o 2 11 0 12.43 36.01 80.66 o 3 11 0 218.70 371.88 162.26 o 4 11 0 74.11 196.29 133.24 o 1 12 0 17.70 44.83 98.95 o 2 12 0 55.30 65.43 78.14 o 3 12 0 87.06 107.70 126.61 o 1 13 0 2.61 42.85 108.86 o 2 0 1 1057.28 1115.39 25.78 o 3 0 1 0.36 62.01 15.49 o 4 0 1 618.99 668.61 34.79 o 5 0 1 24.68 66.44 27.37 o 6 0 1 2563.89 2482.46 73.66 o 7 0 1 0.52 31.45 45.51 o 8 0 1 32.77 93.79 71.10 o -8 1 1 9.60 72.87 69.33 o -7 1 1 51.99 33.06 48.24 o -6 1 1 277.49 268.34 51.16 o -5 1 1 1857.00 1949.86 56.01 o -4 1 1 302.32 304.60 30.80 o -3 1 1 2798.97 2525.18 39.77 o -2 1 1 46.60 62.59 16.94 o 2 1 1 52.22 52.09 15.82 o 3 1 1 2792.96 2491.80 62.69 o 4 1 1 305.28 307.25 33.93 o 5 1 1 1858.41 1841.10 51.76 o 6 1 1 287.90 221.27 41.91 o 7 1 1 58.61 62.88 48.67 o 8 1 1 10.05 23.95 71.11 o -8 2 1 811.29 1035.89 155.97 o -7 2 1 135.77 164.05 61.55 o -6 2 1 662.46 789.64 58.55 o -5 2 1 281.08 279.80 36.40 o -4 2 1 3039.45 3300.67 54.15 o -3 2 1 347.79 321.06 27.25 o -2 2 1 16331.42 16896.97 159.00 o -1 2 1 8910.34 8912.52 185.40 o 1 2 1 8873.91 8810.83 211.29 o 2 2 1 16434.78 16525.81 107.99 o 3 2 1 334.27 338.73 26.56 o 4 2 1 3033.47 3169.05 54.75 o 5 2 1 278.06 282.20 37.18 o 6 2 1 692.21 644.42 47.22 o 7 2 1 133.70 164.04 70.42 o 8 2 1 820.30 752.54 144.63 o -8 3 1 147.20 234.19 115.12 o -7 3 1 43.50 72.22 41.65 o -6 3 1 111.75 172.37 45.91 o -5 3 1 608.98 606.65 47.78 o -4 3 1 1249.35 1222.65 44.53 o -3 3 1 7652.17 7983.76 62.64 o -2 3 1 3691.77 3757.93 42.10 o -1 3 1 3932.85 4482.92 119.71 o 0 3 1 124.88 131.96 28.87 o 1 3 1 3958.79 4251.60 278.39 o 2 3 1 3725.47 3718.99 55.28 o 3 3 1 7608.40 8056.39 69.05 o 4 3 1 1266.03 1400.55 43.92 o 5 3 1 608.80 595.56 44.76 o 6 3 1 103.26 129.07 38.91 o 7 3 1 42.10 135.52 51.12 o 8 3 1 148.77 184.16 98.28 o -7 4 1 134.64 85.66 51.70 o -6 4 1 754.53 743.35 86.70 o -5 4 1 325.93 364.88 43.75 o -4 4 1 3374.40 3482.12 76.72 o -3 4 1 737.26 787.40 36.80 o -2 4 1 4501.12 4082.12 93.73 o -1 4 1 1067.85 1050.16 36.70 o 0 4 1 2057.63 1817.71 89.30 o 1 4 1 1052.80 973.36 37.93 o 2 4 1 4343.32 4014.51 83.32 o 3 4 1 732.46 804.06 52.54 o 4 4 1 3337.86 3247.92 110.20 o 5 4 1 330.84 299.43 39.07 o 6 4 1 761.50 776.06 67.07 o 7 4 1 135.46 87.98 61.10 o -7 5 1 167.97 148.25 81.57 o -6 5 1 8.94 77.26 54.71 o -5 5 1 909.73 794.20 75.69 o -4 5 1 153.20 137.24 39.48 o -3 5 1 3410.40 3558.59 93.84 o -2 5 1 289.98 287.97 30.73 o -1 5 1 621.51 582.75 40.45 o 0 5 1 105.10 153.86 28.44 o 1 5 1 669.53 710.88 99.82 o 2 5 1 286.97 279.12 36.30 o 3 5 1 3398.43 3418.23 145.57 o 4 5 1 150.50 145.31 41.27 o 5 5 1 911.37 951.14 65.05 o 6 5 1 8.44 57.27 57.87 o 7 5 1 175.28 150.10 81.24 o -7 6 1 21.87 38.14 80.16 o -6 6 1 39.43 128.79 78.86 o -5 6 1 34.02 56.75 41.57 o -4 6 1 102.95 202.66 54.93 o -3 6 1 165.71 256.49 43.38 o -2 6 1 3706.25 4031.63 139.64 o -1 6 1 252.71 271.68 30.18 o 0 6 1 1098.71 1049.10 32.75 o 1 6 1 252.30 229.92 32.47 o 2 6 1 3722.68 3774.70 159.10 o 3 6 1 171.31 157.01 35.65 o 4 6 1 100.42 164.66 51.26 o 5 6 1 34.65 74.34 51.71 o 6 6 1 40.15 84.23 74.63 o 7 6 1 21.44 57.16 79.25 o -7 7 1 247.37 136.33 90.61 o -6 7 1 92.17 89.67 76.21 o -5 7 1 128.30 140.10 68.74 o -4 7 1 88.84 139.76 51.01 o -3 7 1 941.34 880.72 58.95 o -2 7 1 794.81 734.45 61.64 o -1 7 1 4743.07 4537.86 90.21 o 0 7 1 10.68 93.33 27.29 o 1 7 1 4672.07 4204.26 180.01 o 2 7 1 794.50 818.72 53.93 o 3 7 1 970.95 888.88 63.28 o 4 7 1 91.46 92.84 38.82 o 5 7 1 120.68 194.18 85.11 o 6 7 1 90.66 133.34 91.35 o 7 7 1 246.83 239.30 87.36 o -6 8 1 76.53 81.30 80.25 o -5 8 1 17.21 61.22 69.71 o -4 8 1 1618.48 1527.08 109.42 o -3 8 1 634.42 579.40 75.98 o -2 8 1 2750.01 2553.72 78.18 o -1 8 1 97.58 194.22 48.25 o 0 8 1 35.19 130.51 34.89 o 1 8 1 99.95 121.61 40.33 o 2 8 1 2738.87 2539.75 66.69 o 3 8 1 637.65 492.31 59.27 o 4 8 1 1602.66 1667.67 174.62 o 5 8 1 15.67 41.74 60.54 o 6 8 1 79.61 80.38 68.95 o -6 9 1 36.46 212.26 113.67 o -5 9 1 105.91 106.31 83.61 o -4 9 1 24.35 55.17 56.07 o -3 9 1 507.34 493.35 73.61 o -2 9 1 553.87 564.89 93.86 o -1 9 1 2702.79 2543.72 156.82 o 0 9 1 315.03 248.45 48.30 o 1 9 1 2728.53 2429.92 134.12 o 2 9 1 552.66 575.21 76.04 o 3 9 1 505.61 422.91 69.66 o 4 9 1 27.11 48.28 64.80 o 5 9 1 105.23 181.94 91.47 o 6 9 1 38.93 155.10 108.59 o -5 10 1 16.24 81.74 76.80 o -4 10 1 673.58 750.72 108.99 o -3 10 1 36.20 75.05 53.69 o -2 10 1 1749.10 1880.56 209.62 o -1 10 1 26.01 69.01 65.08 o 0 10 1 5.31 71.02 39.86 o 1 10 1 22.50 78.44 40.84 o 2 10 1 1747.45 1830.38 194.01 o 3 10 1 35.96 91.19 78.13 o 4 10 1 674.05 541.02 90.32 o 5 10 1 16.50 83.86 85.65 o -4 11 1 43.92 48.54 116.68 o -3 11 1 16.81 56.88 74.47 o -2 11 1 115.31 45.92 87.25 o -1 11 1 232.01 269.55 93.42 o 0 11 1 127.27 219.16 72.87 o 1 11 1 228.04 238.84 79.63 o 2 11 1 114.82 24.36 73.37 o 3 11 1 19.15 63.45 61.93 o 4 11 1 44.44 36.71 95.15 o -3 12 1 26.55 92.97 137.68 o -2 12 1 16.00 85.86 79.77 o -1 12 1 15.54 117.90 83.30 o 0 12 1 159.51 216.66 111.71 o 1 12 1 14.73 61.40 131.67 o 2 12 1 16.04 46.18 64.35 o 3 12 1 27.66 70.38 121.18 o 2 0 2 18028.31 18762.58 80.16 o 3 0 2 78.77 107.18 16.53 o 4 0 2 206.65 187.21 29.60 o 5 0 2 63.00 106.38 38.61 o 6 0 2 2187.31 2262.33 77.45 o 7 0 2 1.55 86.38 56.28 o 8 0 2 0.84 75.76 70.56 o -8 1 2 35.45 62.18 74.93 o -7 1 2 1292.05 1295.40 94.36 o -6 1 2 256.40 304.78 54.50 o -5 1 2 839.99 861.30 42.48 o -4 1 2 318.10 302.34 29.27 o -3 1 2 2683.57 2502.62 38.93 o -2 1 2 550.60 517.60 23.94 o 2 1 2 529.51 523.25 26.01 o 3 1 2 2632.02 2675.85 43.53 o 4 1 2 323.42 299.38 31.57 o 5 1 2 803.86 703.41 44.14 o 6 1 2 255.33 190.41 41.20 o 7 1 2 1279.13 1299.66 127.86 o 8 1 2 34.67 66.38 83.35 o -8 2 2 34.81 48.90 83.21 o -7 2 2 26.03 40.94 54.63 o -6 2 2 264.46 198.12 45.10 o -5 2 2 167.71 177.17 30.45 o -4 2 2 1176.99 1140.64 38.19 o -3 2 2 632.89 577.64 28.86 o -2 2 2 5531.34 5994.63 50.28 o -1 2 2 3114.81 2966.61 47.99 o 0 2 2 413.04 396.17 37.38 o 1 2 2 3149.14 2873.64 43.98 o 2 2 2 5554.83 5171.59 60.65 o 3 2 2 606.91 647.62 40.38 o 4 2 2 1183.79 1160.77 42.73 o 5 2 2 168.80 169.92 36.63 o 6 2 2 261.49 288.52 45.62 o 7 2 2 24.73 39.11 50.01 o 8 2 2 33.80 96.76 72.82 o -8 3 2 18.73 19.81 74.30 o -7 3 2 104.15 139.80 51.46 o -6 3 2 89.01 102.23 38.83 o -5 3 2 3372.94 3485.77 72.08 o -4 3 2 243.36 270.52 33.03 o -3 3 2 9402.60 8944.45 132.51 o -2 3 2 407.25 447.32 24.32 o -1 3 2 7211.21 6708.09 141.18 o 0 3 2 3067.72 2806.73 90.48 o 1 3 2 7100.45 6505.77 245.41 o 2 3 2 412.19 495.28 101.09 o 3 3 2 9523.08 11035.24 151.77 o 4 3 2 239.66 303.57 36.02 o 5 3 2 3279.06 3433.84 67.61 o 6 3 2 89.61 109.17 38.25 o 7 3 2 110.48 151.10 64.48 o 8 3 2 20.61 83.79 81.54 o -7 4 2 90.50 145.25 71.24 o -6 4 2 363.85 384.90 67.16 o -5 4 2 123.44 134.20 42.81 o -4 4 2 1263.07 1336.86 53.22 o -3 4 2 1083.80 1131.17 60.56 o -2 4 2 3369.14 3308.15 136.98 o -1 4 2 1041.11 986.36 37.14 o 0 4 2 329.83 366.09 61.47 o 1 4 2 1060.71 977.86 37.54 o 2 4 2 3315.51 3201.80 51.01 o 3 4 2 1100.25 1120.67 73.86 o 4 4 2 1295.41 1318.78 57.05 o 5 4 2 120.69 76.97 32.75 o 6 4 2 370.24 354.88 78.34 o 7 4 2 90.51 189.20 66.37 o -7 5 2 43.93 60.83 75.45 o -6 5 2 67.07 109.59 63.68 o -5 5 2 578.15 572.86 69.24 o -4 5 2 176.17 256.43 51.27 o -3 5 2 4112.79 4199.92 72.69 o -2 5 2 801.27 903.52 45.76 o -1 5 2 439.71 491.34 39.51 o 0 5 2 1001.08 930.60 35.00 o 1 5 2 435.46 481.18 35.26 o 2 5 2 817.15 950.67 42.37 o 3 5 2 4044.80 3808.59 113.08 o 4 5 2 174.59 240.68 41.94 o 5 5 2 568.27 480.98 61.74 o 6 5 2 69.55 48.01 48.40 o 7 5 2 46.01 73.45 62.27 o -7 6 2 36.57 75.03 80.14 o -6 6 2 577.05 507.65 106.13 o -5 6 2 64.39 74.21 71.07 o -4 6 2 3110.28 3018.13 78.31 o -3 6 2 24.45 128.34 46.42 o -2 6 2 3608.21 3586.09 75.22 o -1 6 2 153.84 213.13 45.46 o 0 6 2 1804.89 2040.16 127.59 o 1 6 2 153.93 200.15 32.43 o 2 6 2 3669.27 3699.47 80.53 o 3 6 2 23.22 143.27 39.38 o 4 6 2 3006.75 2828.01 74.71 o 5 6 2 61.38 90.48 41.03 o 6 6 2 572.10 613.19 87.58 o 7 6 2 39.41 143.81 158.23 o -7 7 2 161.08 135.95 88.43 o -6 7 2 66.45 72.17 78.38 o -5 7 2 629.01 434.88 89.91 o -4 7 2 103.56 174.30 66.79 o -3 7 2 905.76 973.16 65.14 o -2 7 2 415.85 398.29 50.89 o -1 7 2 969.87 1220.34 62.69 o 0 7 2 1345.19 1373.19 45.54 o 1 7 2 975.81 1035.27 55.31 o 2 7 2 418.36 479.12 65.05 o 3 7 2 901.68 863.93 67.05 o 4 7 2 103.26 112.52 46.75 o 5 7 2 617.97 581.79 83.54 o 6 7 2 64.45 83.04 66.67 o 7 7 2 162.88 92.11 74.17 o -6 8 2 110.69 170.54 91.58 o -5 8 2 80.01 60.21 59.75 o -4 8 2 732.44 630.18 95.54 o -3 8 2 27.79 98.01 45.64 o -2 8 2 2191.40 2029.48 80.54 o -1 8 2 304.76 255.26 51.74 o 0 8 2 796.44 825.55 55.66 o 1 8 2 305.19 258.68 43.54 o 2 8 2 2210.08 2488.25 75.15 o 3 8 2 27.60 76.61 38.75 o 4 8 2 721.86 980.34 72.37 o 5 8 2 78.89 76.27 81.28 o 6 8 2 114.52 93.60 79.86 o -6 9 2 10.99 42.34 86.14 o -5 9 2 366.30 410.34 113.14 o -4 9 2 5.36 76.53 71.14 o -3 9 2 544.06 365.73 71.79 o -2 9 2 32.25 67.47 59.51 o -1 9 2 605.67 603.85 60.02 o 0 9 2 488.07 572.32 63.32 o 1 9 2 608.69 684.96 73.97 o 2 9 2 31.47 144.67 82.07 o 3 9 2 557.53 468.51 62.37 o 4 9 2 5.95 93.77 61.43 o 5 9 2 374.89 340.52 92.78 o 6 9 2 10.73 27.83 68.69 o -5 10 2 20.18 106.67 94.32 o -4 10 2 45.82 48.81 74.50 o -3 10 2 49.07 119.31 78.05 o -2 10 2 568.30 689.15 144.56 o -1 10 2 58.87 72.31 63.76 o 0 10 2 2.96 81.80 43.05 o 1 10 2 58.82 91.53 55.61 o 2 10 2 572.37 725.22 97.45 o 3 10 2 49.42 103.31 69.60 o 4 10 2 47.28 143.34 91.37 o 5 10 2 21.46 55.32 83.72 o -4 11 2 11.53 -4.88 99.92 o -3 11 2 78.81 57.00 119.21 o -2 11 2 60.89 29.16 81.47 o -1 11 2 32.79 65.00 56.83 o 0 11 2 139.86 149.26 67.45 o 1 11 2 29.55 129.64 72.94 o 2 11 2 60.51 49.52 79.82 o 3 11 2 81.40 95.91 85.47 o 4 11 2 11.86 52.45 103.45 o -3 12 2 18.01 13.04 74.42 o -2 12 2 189.83 154.45 83.23 o -1 12 2 15.79 81.67 81.42 o 0 12 2 2.66 49.32 122.95 o 1 12 2 13.92 84.69 112.19 o 2 12 2 185.18 171.37 89.90 o 3 12 2 18.24 57.42 93.23 o 2 0 3 32499.13 34019.96 174.41 o 3 0 3 7.00 67.38 19.65 o 4 0 3 3133.34 3236.88 60.51 o 5 0 3 75.12 128.66 34.22 o 6 0 3 47.29 113.20 43.32 o 7 0 3 0.18 25.44 34.94 o 8 0 3 43.09 83.76 81.95 o -8 1 3 15.39 41.56 81.03 o -7 1 3 164.62 192.52 71.08 o -6 1 3 225.73 214.14 47.94 o -5 1 3 1173.10 1072.40 45.28 o -4 1 3 414.06 334.67 29.58 o -3 1 3 99.63 128.63 23.77 o -2 1 3 1814.09 1692.70 38.88 o -1 1 3 3750.57 3699.76 104.29 o 1 1 3 3617.94 3506.76 31.21 o 2 1 3 1837.73 1829.14 42.55 o 3 1 3 88.63 148.24 24.41 o 4 1 3 402.70 327.08 33.17 o 5 1 3 1206.41 1203.85 53.40 o 6 1 3 223.62 135.07 40.22 o 7 1 3 168.02 119.76 61.59 o 8 1 3 15.04 73.70 81.96 o -8 2 3 676.82 692.16 119.82 o -7 2 3 52.88 75.86 57.07 o -6 2 3 3649.11 3464.59 74.71 o -5 2 3 123.74 130.18 32.16 o -4 2 3 1078.95 974.95 39.48 o -3 2 3 1660.89 1635.49 37.70 o -2 2 3 28191.12 29354.46 354.60 o -1 2 3 7862.87 7996.52 169.53 o 0 2 3 15448.98 14719.47 365.18 o 1 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