#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2002938.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_2002938_Fobs loop_ _publ_author_name 'Ojala, Charles R.' 'Ojala, William H.' 'Britton, Doyle' 'Gougoutas, J. Z.' _publ_section_title ; Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 530 _journal_page_last 542 _journal_volume 55 _journal_year 1999 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _exptl_crystal_F_000 432.00 _[local]_cod_data_source_file bk0061CPAsup9.hkl _[local]_cod_data_source_block CPA #BEGIN Tags that were not found in dictionaries: _shelx_title ' 15110 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 276.24 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 9451.49 7875.37 280.72 o 4 0 0 15856.75 13114.63 468.14 o 6 0 0 106.51 128.87 4.75 o 8 0 0 665.35 628.03 22.48 o 10 0 0 17.76 18.70 1.15 o 12 0 0 162.67 161.82 6.29 o 14 0 0 60.97 58.27 3.04 o 16 0 0 83.82 99.20 4.50 o 1 1 0 305.25 314.03 11.92 o 3 1 0 26.41 19.72 0.83 o 5 1 0 3861.97 3715.05 134.82 o 7 1 0 95.52 130.02 4.84 o 9 1 0 289.98 303.23 11.05 o 11 1 0 619.67 598.64 21.61 o 13 1 0 477.93 450.34 16.54 o 15 1 0 12.18 15.53 1.55 o 0 2 0 638.39 643.91 34.06 o 2 2 0 30.69 22.45 0.91 o 4 2 0 1783.95 1763.81 65.08 o 6 2 0 1402.22 1520.82 58.16 o 8 2 0 570.45 547.39 19.64 o 10 2 0 5.86 4.91 0.80 o 12 2 0 615.51 609.69 22.08 o 14 2 0 33.94 33.61 1.95 o 16 2 0 22.16 25.50 2.03 o 1 3 0 8521.23 8099.16 289.50 o 3 3 0 7394.35 7118.21 255.30 o 5 3 0 987.63 994.87 35.36 o 7 3 0 3304.79 3393.18 125.38 o 9 3 0 1726.49 1678.26 59.71 o 11 3 0 5.11 4.43 0.95 o 13 3 0 117.80 133.13 9.67 o 15 3 0 0.12 -1.73 1.22 o 0 4 0 351.42 412.79 20.82 o 2 4 0 1006.24 1285.07 48.29 o 4 4 0 3030.59 3171.22 116.12 o 6 4 0 618.25 653.22 23.35 o 8 4 0 850.83 826.48 29.57 o 10 4 0 452.84 451.73 16.41 o 12 4 0 20.25 20.35 1.69 o 14 4 0 19.98 19.14 1.64 o 1 5 0 894.90 940.02 33.43 o 3 5 0 227.53 225.57 8.22 o 5 5 0 2032.20 2076.79 78.30 o 7 5 0 156.81 157.12 5.90 o 9 5 0 34.04 34.68 1.76 o 11 5 0 80.62 80.12 3.43 o 13 5 0 55.08 52.37 2.71 o 15 5 0 6.85 9.29 1.51 o 0 6 0 2597.35 2490.93 131.23 o 2 6 0 17.04 21.35 1.10 o 4 6 0 890.34 864.04 30.86 o 6 6 0 190.42 189.02 7.04 o 8 6 0 1191.55 1158.14 41.37 o 10 6 0 14.42 11.94 1.62 o 12 6 0 175.08 173.03 6.85 o 14 6 0 1.13 1.32 1.24 o 1 7 0 332.88 330.62 12.03 o 3 7 0 155.44 161.40 6.05 o 5 7 0 362.22 325.96 11.93 o 7 7 0 57.62 51.16 2.30 o 9 7 0 21.22 21.97 1.59 o 11 7 0 45.65 48.27 2.52 o 13 7 0 14.82 17.15 1.85 o 0 8 0 2.00 6.49 1.24 o 2 8 0 300.07 296.04 10.83 o 4 8 0 719.31 745.71 26.79 o 6 8 0 0.13 1.48 0.88 o 8 8 0 260.92 234.88 8.90 o 10 8 0 50.89 52.00 2.59 o 12 8 0 9.38 7.53 2.00 o 1 9 0 231.64 209.60 7.91 o 3 9 0 69.38 75.58 3.18 o 5 9 0 114.54 118.09 4.73 o 7 9 0 192.76 187.80 7.27 o 9 9 0 208.60 203.73 7.93 o 11 9 0 8.85 5.26 1.39 o 0 10 0 9.66 6.91 1.93 o 2 10 0 63.49 57.60 2.69 o 4 10 0 7.77 6.54 1.56 o 6 10 0 43.03 40.02 2.25 o 8 10 0 2.06 3.04 1.97 o 10 10 0 56.01 55.35 4.88 o 1 11 0 77.44 76.26 3.43 o 3 11 0 109.03 96.48 4.21 o 5 11 0 48.81 44.39 2.39 o 7 11 0 11.91 10.61 1.64 o 0 12 0 251.46 264.68 14.48 o 2 12 0 70.63 79.44 3.72 o 4 12 0 20.09 19.98 1.81 o -15 1 1 0.63 0.69 1.12 o -13 1 1 177.24 174.59 6.83 o -11 1 1 8.51 6.74 0.90 o -9 1 1 1638.03 1655.77 58.89 o -7 1 1 224.74 275.77 10.00 o -5 1 1 1983.23 1989.18 73.55 o -3 1 1 1270.22 1351.48 49.81 o -1 1 1 1.18 4.26 1.69 o 1 1 1 320.68 328.84 11.68 o 3 1 1 3335.15 3094.33 190.39 o 5 1 1 13.54 10.34 0.86 o 7 1 1 3138.28 2980.59 110.21 o 9 1 1 297.66 300.94 10.97 o 11 1 1 387.36 410.06 14.98 o 13 1 1 16.18 14.71 1.55 o 15 1 1 59.15 61.04 3.06 o -16 2 1 16.79 15.81 1.90 o -14 2 1 0.23 1.21 1.62 o -12 2 1 45.91 46.07 2.27 o -10 2 1 22.60 18.54 1.83 o -8 2 1 295.07 288.69 10.51 o -6 2 1 639.18 620.27 22.13 o -4 2 1 2467.61 2516.71 92.00 o -2 2 1 3735.58 3780.02 136.09 o 0 2 1 7657.49 7762.04 299.06 o 2 2 1 1692.40 1835.11 66.90 o 4 2 1 2206.62 2068.37 87.06 o 6 2 1 184.49 208.27 7.56 o 8 2 1 155.36 147.04 5.49 o 10 2 1 22.27 22.71 1.37 o 12 2 1 19.49 17.35 1.49 o 14 2 1 15.22 14.97 1.37 o 16 2 1 6.90 9.02 1.54 o -15 3 1 14.50 15.45 1.59 o -13 3 1 57.75 52.51 2.69 o -11 3 1 277.05 266.42 9.92 o -9 3 1 157.85 153.63 5.85 o -7 3 1 0.01 1.21 0.79 o -5 3 1 1733.10 1892.40 70.65 o -3 3 1 548.80 641.61 22.86 o -1 3 1 3183.35 3247.28 117.39 o 1 3 1 148.83 191.67 6.91 o 3 3 1 3229.19 3428.73 124.36 o 5 3 1 36.51 44.69 1.81 o 7 3 1 126.05 121.89 4.65 o 9 3 1 530.63 509.08 18.38 o 11 3 1 260.26 246.71 9.22 o 13 3 1 27.46 31.87 1.93 o 15 3 1 37.77 36.95 2.25 o -14 4 1 139.38 131.51 5.49 o -12 4 1 221.13 230.01 8.74 o -10 4 1 585.17 575.12 20.82 o -8 4 1 622.44 636.05 22.86 o -6 4 1 885.77 899.41 32.05 o -4 4 1 666.59 688.00 24.53 o -2 4 1 192.44 192.14 6.96 o 0 4 1 836.52 855.95 30.42 o 2 4 1 102.21 104.34 3.86 o 4 4 1 2565.97 2660.17 98.07 o 6 4 1 245.49 222.48 8.14 o 8 4 1 1910.68 1863.84 66.27 o 10 4 1 167.26 163.64 6.26 o 12 4 1 506.40 491.13 17.94 o 14 4 1 20.13 23.64 1.80 o -15 5 1 2.28 2.38 1.24 o -13 5 1 30.19 28.98 2.73 o -11 5 1 81.85 81.01 3.48 o -9 5 1 41.08 41.73 2.03 o -7 5 1 112.70 128.92 4.93 o -5 5 1 1022.86 990.00 35.27 o -3 5 1 52.04 48.67 1.98 o -1 5 1 4937.51 4871.04 176.61 o 1 5 1 101.82 122.37 4.55 o 3 5 1 1620.42 1606.09 57.01 o 5 5 1 31.47 46.41 1.98 o 7 5 1 95.70 108.87 4.22 o 9 5 1 62.16 66.70 2.81 o 11 5 1 60.33 62.15 2.89 o 13 5 1 1.98 2.97 1.35 o 15 5 1 27.00 26.59 2.10 o -14 6 1 39.34 40.93 2.49 o -12 6 1 0.19 0.87 1.86 o -10 6 1 15.49 15.92 1.69 o -8 6 1 59.56 66.04 2.98 o -6 6 1 66.57 59.53 2.52 o -4 6 1 670.72 676.02 24.19 o -2 6 1 727.83 729.59 26.07 o 0 6 1 1439.61 1458.92 51.84 o 2 6 1 518.47 516.88 18.54 o 4 6 1 171.31 165.58 6.18 o 6 6 1 46.92 62.93 3.22 o 8 6 1 13.32 13.77 1.25 o 10 6 1 12.71 9.99 1.07 o 12 6 1 54.12 56.21 2.86 o 14 6 1 51.61 46.91 2.57 o -13 7 1 179.73 190.65 7.66 o -11 7 1 2.86 2.52 1.55 o -9 7 1 279.99 301.30 11.22 o -7 7 1 334.49 283.30 10.49 o -5 7 1 1219.61 1185.41 42.29 o -3 7 1 183.92 162.76 6.11 o -1 7 1 2916.27 2739.80 102.90 o 1 7 1 1063.55 998.44 35.64 o 3 7 1 1133.66 1097.23 39.14 o 5 7 1 1341.50 1198.95 42.79 o 7 7 1 348.21 380.52 13.91 o 9 7 1 142.29 138.58 5.45 o 11 7 1 340.30 359.32 13.38 o 13 7 1 52.49 47.83 2.71 o -12 8 1 54.52 55.24 6.26 o -10 8 1 0.08 1.06 1.42 o -8 8 1 237.64 230.96 8.79 o -6 8 1 0.09 -0.50 0.87 o -4 8 1 440.19 425.06 15.48 o -2 8 1 127.95 128.85 4.96 o 0 8 1 358.73 363.55 13.24 o 2 8 1 371.67 351.71 12.82 o 4 8 1 35.74 31.92 1.76 o 6 8 1 318.89 322.62 11.89 o 8 8 1 14.84 17.65 1.73 o 10 8 1 69.17 68.74 3.21 o 12 8 1 39.23 42.32 2.47 o -11 9 1 0.04 -0.86 1.20 o -9 9 1 30.80 36.45 2.25 o -7 9 1 11.04 11.99 1.32 o -5 9 1 122.74 112.44 4.61 o -3 9 1 9.47 8.97 1.62 o -1 9 1 375.57 349.05 12.83 o 1 9 1 9.16 9.47 1.07 o 3 9 1 161.41 148.30 5.80 o 5 9 1 0.48 1.38 1.14 o 7 9 1 34.96 40.27 2.32 o 9 9 1 2.86 2.42 1.17 o 11 9 1 16.52 20.18 1.86 o -10 10 1 175.85 194.28 7.83 o -8 10 1 76.62 82.51 3.74 o -6 10 1 293.67 303.81 11.44 o -4 10 1 266.63 272.67 10.27 o -2 10 1 139.20 148.75 6.14 o 0 10 1 328.56 338.61 12.55 o 2 10 1 108.70 113.17 4.61 o 4 10 1 618.35 621.86 22.60 o 6 10 1 10.60 11.79 1.83 o 8 10 1 401.18 414.01 15.42 o 10 10 1 2.13 3.61 1.39 o -7 11 1 23.90 26.67 2.63 o -5 11 1 104.81 119.65 5.09 o -3 11 1 51.63 57.02 2.84 o -1 11 1 46.83 44.82 2.42 o 1 11 1 14.16 18.36 1.59 o 3 11 1 177.27 193.15 7.61 o 5 11 1 4.88 4.65 1.24 o 7 11 1 129.63 142.52 5.93 o -4 12 1 19.01 20.20 1.81 o -2 12 1 45.96 41.90 2.62 o 0 12 1 86.68 81.37 3.92 o 2 12 1 5.48 6.74 1.48 o 4 12 1 48.90 45.84 2.59 o -16 0 2 1.12 2.85 2.00 o -14 0 2 109.97 107.30 4.66 o -12 0 2 20.53 21.26 1.47 o -10 0 2 266.70 247.60 9.19 o -8 0 2 16.05 10.71 0.83 o -6 0 2 5423.81 5731.22 207.67 o -4 0 2 34.55 60.40 2.33 o -2 0 2 76306.95 81735.83 2899.27 o 0 0 2 21824.35 23284.74 827.72 o 2 0 2 11823.67 12128.54 432.67 o 4 0 2 1533.08 1543.83 57.60 o 6 0 2 512.72 457.42 16.39 o 8 0 2 252.80 260.84 9.52 o 10 0 2 61.27 48.38 2.25 o 12 0 2 299.43 273.00 10.19 o 14 0 2 57.14 70.17 3.30 o 16 0 2 269.39 281.52 10.86 o -15 1 2 93.72 78.99 3.75 o -13 1 2 284.05 291.18 10.97 o -11 1 2 23.21 32.58 7.67 o -9 1 2 10.94 12.53 1.05 o -7 1 2 921.21 957.60 34.14 o -5 1 2 298.53 296.58 10.68 o -3 1 2 2.94 2.81 0.39 o -1 1 2 534.29 561.55 19.97 o 1 1 2 248.58 290.70 10.38 o 3 1 2 4415.84 4496.55 287.96 o 5 1 2 775.94 933.78 33.22 o 7 1 2 707.86 679.31 24.28 o 9 1 2 577.88 532.36 19.18 o 11 1 2 1163.93 1087.20 38.91 o 13 1 2 0.99 3.73 0.90 o 15 1 2 66.06 64.93 3.28 o -16 2 2 1.70 0.85 1.29 o -14 2 2 178.26 173.99 6.97 o -12 2 2 17.11 22.61 2.59 o -10 2 2 254.16 251.68 9.35 o -8 2 2 72.09 77.04 3.09 o -6 2 2 816.65 820.10 29.25 o -4 2 2 191.34 185.52 6.72 o -2 2 2 247.73 289.84 10.39 o 0 2 2 51.41 61.58 2.28 o 2 2 2 1086.44 1091.08 40.98 o 4 2 2 3338.75 3522.24 137.89 o 6 2 2 419.64 367.46 13.23 o 8 2 2 208.28 213.34 7.87 o 10 2 2 954.05 917.26 32.84 o 12 2 2 164.02 154.53 6.04 o 14 2 2 34.97 38.33 3.63 o 16 2 2 1.45 1.34 1.52 o -15 3 2 32.03 34.87 3.25 o -13 3 2 17.38 15.96 1.61 o -11 3 2 467.93 449.79 16.43 o -9 3 2 1847.34 1865.89 66.40 o -7 3 2 45.26 41.22 1.84 o -5 3 2 4509.94 4632.97 168.69 o -3 3 2 1242.64 1220.33 46.34 o -1 3 2 9115.63 9237.53 330.70 o 1 3 2 2772.68 2907.11 105.74 o 3 3 2 2981.61 3099.95 113.10 o 5 3 2 2177.84 2271.09 84.46 o 7 3 2 3028.54 2929.51 109.39 o 9 3 2 244.65 228.45 8.46 o 11 3 2 175.46 188.22 7.18 o 13 3 2 25.34 23.58 1.61 o 15 3 2 101.27 107.38 4.73 o -14 4 2 6.45 7.17 1.46 o -12 4 2 114.64 107.82 4.51 o -10 4 2 488.13 489.65 17.82 o -8 4 2 19.29 23.92 2.63 o -6 4 2 1208.76 1293.11 46.02 o -4 4 2 843.12 978.44 34.84 o -2 4 2 192.29 218.81 7.94 o 0 4 2 363.07 447.36 15.98 o 2 4 2 2805.60 3072.48 112.41 o 4 4 2 1673.56 1754.81 62.30 o 6 4 2 706.35 625.56 22.41 o 8 4 2 1062.24 1030.29 36.80 o 10 4 2 11.91 11.10 1.22 o 12 4 2 54.47 52.90 2.59 o 14 4 2 10.06 10.09 1.51 o -15 5 2 4.16 5.36 1.42 o -13 5 2 48.20 50.35 2.69 o -11 5 2 0.34 2.02 1.86 o -9 5 2 5.49 5.05 1.90 o -7 5 2 666.05 645.92 23.23 o -5 5 2 396.08 385.94 13.94 o -3 5 2 275.15 285.31 10.34 o -1 5 2 1046.22 1076.70 38.28 o 1 5 2 0.19 -0.05 0.46 o 3 5 2 2189.02 2185.27 81.83 o 5 5 2 622.45 627.57 22.48 o 7 5 2 78.97 79.65 3.23 o 9 5 2 35.33 35.47 1.78 o 11 5 2 165.13 174.60 6.78 o 13 5 2 0.50 4.00 1.00 o -14 6 2 61.75 59.16 3.20 o -12 6 2 7.68 10.40 1.27 o -10 6 2 426.13 411.54 15.17 o -8 6 2 298.70 310.90 11.46 o -6 6 2 397.38 387.62 14.11 o -4 6 2 144.98 155.33 6.78 o -2 6 2 1478.24 1426.75 50.74 o 0 6 2 426.69 445.11 16.00 o 2 6 2 749.61 716.72 25.62 o 4 6 2 0.73 2.00 1.10 o 6 6 2 1426.39 1403.57 50.00 o 8 6 2 193.30 181.86 6.89 o 10 6 2 210.16 211.83 8.07 o 12 6 2 36.80 34.66 4.01 o 14 6 2 82.03 86.43 4.26 o -13 7 2 18.31 24.48 2.00 o -11 7 2 14.12 11.77 1.46 o -9 7 2 16.21 13.44 1.37 o -7 7 2 155.02 145.27 5.67 o -5 7 2 148.57 146.57 5.62 o -3 7 2 140.49 139.01 5.30 o -1 7 2 398.48 407.33 14.77 o 1 7 2 37.51 41.20 1.86 o 3 7 2 391.16 360.06 13.11 o 5 7 2 113.81 91.09 3.68 o 7 7 2 18.02 18.97 1.47 o 9 7 2 52.47 54.37 2.54 o 11 7 2 48.01 51.36 2.81 o 13 7 2 0.21 0.14 1.83 o -12 8 2 6.38 7.49 1.44 o -10 8 2 146.56 135.37 5.59 o -8 8 2 37.34 28.21 1.94 o -6 8 2 312.90 320.99 11.91 o -4 8 2 368.40 361.22 13.25 o -2 8 2 0.45 0.90 0.78 o 0 8 2 91.54 84.74 3.43 o 2 8 2 646.14 667.39 24.00 o 4 8 2 69.07 89.08 3.62 o 6 8 2 209.31 178.70 6.86 o 8 8 2 161.10 156.51 6.16 o 10 8 2 2.62 2.20 1.28 o 12 8 2 27.73 23.33 1.83 o -11 9 2 39.12 42.52 4.42 o -9 9 2 143.52 143.31 5.86 o -7 9 2 8.33 10.57 1.24 o -5 9 2 106.57 110.07 4.53 o -3 9 2 43.47 38.60 1.98 o -1 9 2 296.21 278.85 10.37 o 1 9 2 4.96 4.73 1.14 o 3 9 2 248.27 245.30 9.19 o 5 9 2 83.94 73.35 3.21 o 7 9 2 419.62 416.46 15.37 o 9 9 2 0.01 -0.76 1.03 o 11 9 2 21.83 19.85 1.81 o -8 10 2 21.67 20.95 1.87 o -6 10 2 0.13 -1.62 2.49 o -4 10 2 34.28 34.88 2.00 o -2 10 2 7.66 5.84 1.32 o 0 10 2 50.13 41.62 2.49 o 2 10 2 18.59 21.85 1.71 o 4 10 2 41.33 38.53 2.25 o 6 10 2 0.01 -1.21 1.37 o 8 10 2 68.13 68.18 3.49 o -7 11 2 8.84 9.26 1.42 o -5 11 2 101.83 86.06 3.99 o -3 11 2 13.82 13.12 1.44 o -1 11 2 114.04 109.48 4.63 o 1 11 2 30.33 26.02 1.78 o 3 11 2 75.96 64.55 3.16 o 5 11 2 1.06 0.84 1.38 o 7 11 2 0.91 0.67 1.44 o -4 12 2 13.09 15.94 1.66 o -2 12 2 177.41 189.58 7.63 o 0 12 2 127.78 135.60 5.71 o 2 12 2 7.95 5.17 1.44 o 4 12 2 36.46 37.88 2.39 o -15 1 3 30.36 32.48 2.27 o -13 1 3 7.53 4.54 1.27 o -11 1 3 398.14 384.01 14.15 o -9 1 3 337.95 340.22 12.44 o -7 1 3 414.63 393.09 14.22 o -5 1 3 913.31 970.59 34.55 o -3 1 3 1.43 2.42 0.49 o -1 1 3 45.89 31.49 4.47 o 1 1 3 1410.22 1359.36 50.82 o 3 1 3 510.40 496.73 17.73 o 5 1 3 2189.12 2272.56 84.80 o 7 1 3 955.63 972.78 34.71 o 9 1 3 297.69 318.51 11.65 o 11 1 3 105.96 118.06 4.72 o 13 1 3 66.06 65.65 3.06 o 15 1 3 5.81 5.22 1.59 o -16 2 3 2.50 2.07 1.39 o -14 2 3 19.40 18.07 1.78 o -12 2 3 0.76 -0.17 1.14 o 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