#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/09/2200921.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_2200921_Fobs loop_ _publ_author_name 'Low, John Nicolson' 'Cobo, Justo' 'Nogueras, Manuel' 'S\'anchez, Adolfo' 'Hern\'andez, Pedro' 'Quiroga, Jairo' _publ_section_title ; 5-[(6-Chloro-[1,3]benzothiazol-2-ylamino)methylene]-2,2-dimethyl-[1,3]dioxane-4,6-dione ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o57 _journal_page_last o58 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.178 _cell_angle_gamma 90.000 _cell_length_a 5.3389 _cell_length_b 28.5830 _cell_length_c 9.8618 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.7717 _[local]_cod_data_source_file na6116Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 369 - SHELXL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 197.08 _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+1/2' '-x, -y, -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 1 0 0 1197.29 1111.99 29.84 o 2 0 0 47.39 70.00 21.94 o 3 0 0 1246.86 1291.73 94.53 o 5 0 0 64.81 50.64 104.14 o 1 1 0 1061.07 699.88 115.39 o 2 1 0 1525.89 1461.19 40.90 o 3 1 0 1708.54 1638.40 81.44 o 4 1 0 23.74 21.69 41.29 o 5 1 0 111.02 120.89 77.00 o 6 1 0 2.81 -23.07 97.86 o 1 2 0 2086.68 1824.33 65.89 o 2 2 0 732.38 665.83 21.68 o 3 2 0 3023.71 2845.49 138.68 o 4 2 0 659.02 736.24 88.56 o 5 2 0 450.32 459.53 69.34 o 6 2 0 226.99 302.55 137.90 o 1 3 0 831.83 789.51 17.56 o 2 3 0 13.13 8.96 4.17 o 3 3 0 6.68 23.06 20.13 o 5 3 0 608.41 523.55 127.25 o 6 3 0 14.05 -9.09 123.10 o 1 4 0 966.90 901.07 23.87 o 2 4 0 25.04 20.55 8.84 o 3 4 0 1259.85 1315.98 48.39 o 4 4 0 800.83 731.71 63.99 o 5 4 0 300.44 324.70 72.79 o 6 4 0 409.24 515.25 101.70 o 1 5 0 439.33 450.69 16.30 o 2 5 0 1290.31 1364.25 40.87 o 3 5 0 3198.50 3192.95 109.78 o 4 5 0 24.43 11.95 47.78 o 5 5 0 468.58 542.53 119.07 o 6 5 0 1.17 -14.80 148.55 o 0 6 0 3424.24 3807.96 182.01 o 1 6 0 1529.71 1507.09 65.74 o 2 6 0 1860.54 1855.15 47.95 o 3 6 0 1383.76 834.80 227.59 o 4 6 0 964.92 879.59 102.58 o 5 6 0 241.61 209.98 84.01 o 6 6 0 0.39 -104.06 128.16 o 1 7 0 28.60 38.43 6.05 o 2 7 0 441.80 421.28 15.44 o 3 7 0 1617.07 1570.23 62.79 o 4 7 0 1.28 9.99 27.02 o 5 7 0 4.00 119.19 64.49 o 6 7 0 64.15 5.79 278.39 o 0 8 0 1064.22 1208.03 57.60 o 1 8 0 50.79 36.44 6.09 o 2 8 0 1573.76 1593.39 35.09 o 3 8 0 64.23 30.67 11.25 o 4 8 0 5.49 19.58 51.03 o 5 8 0 47.87 5.44 49.40 o 6 8 0 26.38 103.99 81.73 o 1 9 0 29.39 39.54 6.56 o 2 9 0 267.38 284.04 13.71 o 3 9 0 339.25 314.91 20.11 o 4 9 0 95.69 46.49 58.17 o 5 9 0 2.66 21.04 63.37 o 6 9 0 401.81 407.04 189.45 o 0 10 0 171.70 129.59 28.31 o 1 10 0 46.79 45.86 9.33 o 2 10 0 995.98 1035.04 31.28 o 3 10 0 6.82 19.38 14.81 o 4 10 0 940.40 938.83 62.96 o 6 10 0 11.19 -79.99 79.99 o 1 11 0 172.55 153.29 25.26 o 2 11 0 36.49 30.40 10.67 o 3 11 0 817.73 891.40 64.97 o 4 11 0 56.63 66.35 22.36 o 5 11 0 30.22 88.04 73.23 o 6 11 0 15.36 145.17 159.97 o 0 12 0 1503.71 1387.06 150.62 o 1 12 0 258.58 268.51 19.26 o 2 12 0 978.13 965.26 37.40 o 3 12 0 118.80 147.88 21.40 o 4 12 0 0.37 16.20 23.01 o 1 13 0 2260.48 2519.74 105.64 o 2 13 0 7.42 0.20 16.29 o 3 13 0 626.57 584.05 45.00 o 4 13 0 59.88 50.94 23.67 o 5 13 0 161.07 102.84 105.70 o 0 14 0 981.29 1058.12 108.81 o 1 14 0 439.28 483.94 21.80 o 2 14 0 3.63 -5.57 12.78 o 3 14 0 7.43 -0.41 22.47 o 4 14 0 82.13 79.24 44.08 o 5 14 0 144.23 198.06 62.09 o 1 15 0 578.47 581.15 36.41 o 2 15 0 90.06 107.80 18.52 o 3 15 0 274.81 260.78 30.68 o 4 15 0 65.91 56.28 34.79 o 5 15 0 24.67 -24.15 84.66 o 0 16 0 2339.45 2401.67 175.55 o 1 16 0 263.15 256.55 23.82 o 2 16 0 21.15 8.76 16.53 o 3 16 0 0.26 24.53 21.43 o 4 16 0 194.29 192.51 39.86 o 5 16 0 119.37 99.98 96.87 o 1 17 0 1220.96 1399.55 88.82 o 2 17 0 3.15 -16.12 16.12 o 3 17 0 25.04 2.99 33.15 o 4 17 0 29.75 -6.08 34.54 o 5 17 0 64.18 238.92 121.02 o 0 18 0 706.91 734.68 67.52 o 1 18 0 2084.42 2047.38 96.65 o 2 18 0 1700.71 1731.04 144.39 o 3 18 0 272.19 256.50 37.86 o 4 18 0 28.11 70.10 52.59 o 5 18 0 1.77 -5.97 102.84 o 1 19 0 1304.87 1358.48 50.71 o 2 19 0 817.24 672.87 65.96 o 3 19 0 356.28 401.30 50.77 o 4 19 0 19.99 55.73 46.36 o 5 19 0 174.11 151.14 157.12 o 0 20 0 199.50 193.21 53.24 o 1 20 0 0.77 -8.23 11.34 o 2 20 0 1824.56 1860.52 147.16 o 3 20 0 53.51 17.67 31.41 o 4 20 0 750.25 782.46 138.16 o 5 20 0 175.57 75.31 175.04 o 1 21 0 587.27 679.92 50.90 o 2 21 0 40.18 41.93 22.45 o 3 21 0 6.91 2.58 31.39 o 4 21 0 13.27 -62.33 62.33 o 5 21 0 12.64 69.34 114.53 o 0 22 0 408.80 400.45 64.40 o 1 22 0 294.68 270.71 44.38 o 2 22 0 78.54 99.13 78.30 o 3 22 0 829.97 827.24 60.90 o 4 22 0 940.98 905.82 81.74 o 5 22 0 251.03 168.54 132.44 o 1 23 0 0.21 -42.59 42.59 o 2 23 0 2162.04 2431.76 110.24 o 3 23 0 239.71 163.49 40.91 o 4 23 0 136.63 164.91 81.03 o 5 23 0 223.18 153.22 183.09 o 0 24 0 67.03 184.90 84.14 o 1 24 0 3242.28 3777.59 180.49 o 2 24 0 1014.26 1004.94 70.72 o 3 24 0 115.14 117.88 38.61 o 4 24 0 5.03 29.61 48.56 o 1 25 0 585.22 477.09 38.78 o 2 25 0 235.10 224.17 91.93 o 3 25 0 131.71 170.29 52.79 o 4 25 0 0.25 -40.73 54.99 o 1 26 0 441.27 385.65 85.96 o 2 26 0 324.60 295.91 42.56 o 3 26 0 565.14 649.76 81.41 o 4 26 0 216.51 238.76 87.79 o 1 27 0 173.32 179.08 51.17 o 2 27 0 1.63 -16.92 46.98 o 3 27 0 192.21 210.35 82.06 o 4 27 0 230.38 234.77 99.98 o 0 28 0 3153.63 3646.65 273.20 o 1 28 0 0.18 -59.73 93.75 o 2 28 0 8.39 -24.81 55.14 o 3 28 0 110.30 84.66 106.48 o 4 28 0 394.59 385.91 100.24 o 1 29 0 47.43 105.44 83.36 o 2 29 0 11.05 66.80 74.40 o 3 29 0 150.38 210.35 90.11 o 4 29 0 65.17 27.01 75.57 o 0 30 0 12.22 -81.54 81.54 o 1 30 0 279.75 354.94 65.34 o 2 30 0 483.25 490.32 92.84 o 3 30 0 53.87 38.18 90.11 o 1 31 0 154.66 135.97 98.55 o 2 31 0 4.81 23.11 132.44 o 3 31 0 1.53 -21.81 128.55 o 0 32 0 18.44 44.93 132.19 o 1 32 0 45.62 44.53 148.68 o 3 32 0 121.07 62.85 92.97 o 1 33 0 313.76 259.47 212.56 o 2 33 0 74.78 87.09 73.42 o 0 34 0 0.18 -138.16 138.16 o 1 34 0 29.81 -51.79 87.23 o 2 34 0 67.62 364.87 174.26 o 1 35 0 272.04 401.09 97.25 o 2 35 0 2.27 32.61 96.54 o 0 36 0 117.94 237.36 127.25 o 1 36 0 5.99 -9.20 77.92 o -6 1 1 50.88 -39.58 87.45 o -5 1 1 16.02 36.14 58.40 o -4 1 1 346.50 307.85 39.33 o -3 1 1 1809.05 1703.43 85.66 o -2 1 1 7779.09 7423.68 137.29 o -1 1 1 14616.63 13404.67 210.73 o 1 1 1 0.16 3.80 3.36 o 2 1 1 898.70 764.03 94.36 o 3 1 1 38.08 47.11 7.16 o 4 1 1 25.78 23.85 35.90 o 5 1 1 294.88 239.90 65.75 o 6 1 1 483.87 691.31 143.35 o -6 2 1 4.29 88.33 117.64 o -5 2 1 629.69 525.22 72.98 o -4 2 1 73.55 60.04 34.76 o -3 2 1 419.51 458.95 33.73 o -2 2 1 3545.57 3524.19 71.17 o -1 2 1 4857.33 4374.00 74.94 o 1 2 1 5650.90 5515.18 91.16 o 2 2 1 2.24 13.00 5.15 o 3 2 1 0.90 -4.82 8.19 o 4 2 1 90.48 136.77 44.14 o 5 2 1 0.14 -62.33 71.42 o 6 2 1 100.85 11.30 132.08 o -6 3 1 280.57 322.97 80.26 o -5 3 1 0.05 -43.38 52.07 o -4 3 1 278.58 307.22 67.26 o -3 3 1 274.32 199.45 52.72 o -2 3 1 1546.75 1265.88 261.50 o -1 3 1 267.19 252.96 9.65 o 0 3 1 3159.53 3118.29 73.12 o 1 3 1 2561.46 2442.74 44.45 o 2 3 1 19.64 8.04 6.50 o 3 3 1 934.69 959.33 62.01 o 4 3 1 1723.97 1512.88 113.12 o 5 3 1 0.16 44.05 63.74 o 6 3 1 47.08 -45.17 73.08 o -6 4 1 2.90 -23.11 85.31 o -5 4 1 207.94 208.80 89.60 o -4 4 1 268.89 170.86 50.90 o -3 4 1 1163.09 1161.54 35.06 o -2 4 1 53.76 34.88 9.27 o -1 4 1 3324.38 3183.85 104.17 o 0 4 1 496.30 520.18 17.24 o 1 4 1 38840.97 37245.35 604.69 o 2 4 1 234.94 227.97 14.73 o 3 4 1 32.70 9.11 17.26 o 4 4 1 871.85 889.94 70.73 o 5 4 1 258.83 150.10 78.17 o 6 4 1 21.54 -37.14 81.88 o -6 5 1 3.80 195.81 136.34 o -5 5 1 113.74 32.68 48.20 o -4 5 1 307.84 263.82 41.48 o -3 5 1 324.70 301.73 13.95 o -2 5 1 1264.30 1240.63 39.11 o -1 5 1 207.97 203.83 12.79 o 0 5 1 2255.59 1932.06 102.39 o 1 5 1 35960.68 37225.61 751.70 o 2 5 1 3.46 -0.32 5.66 o 3 5 1 88.22 44.96 16.88 o 4 5 1 4.73 0.58 11.39 o 5 5 1 98.29 32.44 52.21 o 6 5 1 0.34 95.05 184.12 o -6 6 1 0.07 -68.83 118.81 o -5 6 1 0.04 -42.06 68.74 o -4 6 1 730.78 674.39 54.59 o -3 6 1 219.10 176.53 16.47 o -2 6 1 1877.13 2013.11 46.02 o -1 6 1 1220.50 1217.20 39.16 o 0 6 1 3862.65 4024.78 105.77 o 1 6 1 19921.77 20273.04 472.27 o 2 6 1 241.35 221.17 10.98 o 3 6 1 294.75 321.33 23.49 o 4 6 1 157.00 182.11 45.27 o 5 6 1 702.15 541.31 89.39 o 6 6 1 161.62 89.08 118.68 o -6 7 1 16.40 -18.23 110.23 o -5 7 1 112.41 91.90 57.89 o -4 7 1 36.00 26.42 9.90 o -3 7 1 9.75 5.01 7.80 o -2 7 1 4334.80 4453.47 122.98 o -1 7 1 1120.70 1098.04 60.31 o 0 7 1 9.12 8.42 6.97 o 1 7 1 6939.84 7262.35 185.71 o 2 7 1 2.31 10.08 8.19 o 3 7 1 146.74 147.52 15.45 o 4 7 1 12.94 -22.14 34.13 o 5 7 1 320.05 308.21 65.28 o 6 7 1 6.45 -23.63 151.14 o -6 8 1 248.27 327.26 95.82 o -5 8 1 988.87 1031.77 159.45 o -4 8 1 269.80 218.95 26.39 o -3 8 1 147.04 150.65 16.87 o -2 8 1 3747.35 3970.29 108.88 o -1 8 1 2944.49 2981.02 83.88 o 0 8 1 323.80 334.92 20.77 o 1 8 1 388.53 373.75 16.85 o 2 8 1 4101.41 4212.47 137.74 o 3 8 1 62.82 45.01 13.34 o 4 8 1 374.20 383.31 90.89 o 6 8 1 81.36 41.55 118.42 o -6 9 1 2.05 -102.58 114.79 o -5 9 1 193.03 193.67 66.20 o -4 9 1 1474.79 1592.65 79.53 o -3 9 1 266.80 264.62 17.76 o -2 9 1 1665.43 1634.29 38.72 o -1 9 1 370.76 350.74 16.98 o 0 9 1 2517.42 2680.02 98.07 o 1 9 1 4781.03 4872.28 107.08 o 2 9 1 74.01 78.39 11.22 o 3 9 1 6.78 -19.10 19.10 o 4 9 1 1562.68 1511.81 105.14 o 5 9 1 35.08 21.54 68.56 o 6 9 1 97.58 174.78 165.95 o -6 10 1 552.50 659.11 181.79 o -5 10 1 14.23 83.84 67.91 o -4 10 1 2306.22 2230.53 194.77 o -3 10 1 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336.11 414.21 68.56 o -3 16 1 836.71 890.37 67.85 o -2 16 1 0.33 -7.21 13.91 o -1 16 1 770.88 836.15 139.85 o 0 16 1 306.07 367.95 41.64 o 1 16 1 83.93 73.12 22.74 o 2 16 1 146.10 104.55 16.49 o 3 16 1 81.96 59.73 54.02 o 4 16 1 106.30 82.69 38.53 o 5 16 1 56.70 -75.83 75.83 o -5 17 1 0.57 108.29 135.30 o -4 17 1 405.10 431.36 50.14 o -3 17 1 1055.83 1101.05 118.49 o -2 17 1 18.07 33.02 15.05 o -1 17 1 2419.42 2500.22 101.95 o 0 17 1 317.47 320.61 32.83 o 1 17 1 0.63 5.19 18.81 o 2 17 1 1.06 14.01 15.46 o 3 17 1 13.47 60.17 39.33 o 4 17 1 342.63 354.11 61.82 o 5 17 1 66.63 90.89 115.30 o -4 18 1 119.71 137.74 36.30 o -3 18 1 569.11 569.70 42.97 o -2 18 1 311.84 302.73 27.23 o -1 18 1 678.27 622.41 36.43 o 0 18 1 112.65 105.58 27.62 o 1 18 1 760.28 866.29 85.44 o 2 18 1 656.29 608.23 40.94 o 3 18 1 474.12 447.66 59.99 o 4 18 1 178.74 195.89 44.14 o 5 18 1 54.84 127.25 118.16 o -5 19 1 73.95 177.11 111.15 o -4 19 1 1191.53 1112.81 94.67 o -3 19 1 84.03 23.16 31.68 o -2 19 1 231.38 239.32 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