#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/29/2002933.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_2002933_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_000 408.00 _[local]_cod_data_source_file bk0061Artsup3.hkl _[local]_cod_data_source_block Art #BEGIN Tags that were not found in dictionaries: _shelx_title ' 15112 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 261.03 _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 9310.58 7818.95 281.71 o 4 0 0 16933.83 15174.05 546.87 o 6 0 0 327.72 401.85 14.81 o 8 0 0 907.09 899.70 32.68 o 10 0 0 170.34 176.70 7.45 o 12 0 0 534.53 522.81 20.13 o 14 0 0 0.24 3.00 2.18 o 1 1 0 552.66 567.10 20.19 o 3 1 0 857.95 853.40 30.49 o 5 1 0 1204.85 1246.00 44.57 o 7 1 0 0.62 0.37 1.64 o 9 1 0 81.77 85.78 4.15 o 11 1 0 89.69 78.71 4.43 o 13 1 0 27.32 27.67 3.04 o 15 1 0 33.70 41.56 4.64 o 0 2 0 79.97 102.87 5.48 o 2 2 0 283.50 271.60 9.89 o 4 2 0 2109.24 2078.65 73.95 o 6 2 0 144.15 164.54 6.49 o 8 2 0 630.05 628.40 23.14 o 10 2 0 55.08 53.27 3.37 o 12 2 0 87.25 91.31 6.02 o 14 2 0 1.34 1.69 2.03 o 1 3 0 4469.11 3756.46 244.53 o 3 3 0 5106.32 4938.81 183.08 o 5 3 0 616.58 602.00 21.89 o 7 3 0 2812.33 2778.88 99.10 o 9 3 0 655.68 625.13 23.26 o 11 3 0 159.24 157.23 7.22 o 13 3 0 62.62 58.29 6.95 o 0 4 0 81.81 86.35 5.01 o 2 4 0 1149.95 1383.49 49.40 o 4 4 0 1786.07 1885.35 67.28 o 6 4 0 7.42 3.04 1.94 o 8 4 0 627.30 603.51 22.41 o 10 4 0 136.70 135.11 6.48 o 12 4 0 9.18 10.81 2.62 o 14 4 0 0.11 1.32 2.43 o 1 5 0 1464.47 1450.92 51.88 o 3 5 0 428.60 393.45 14.57 o 5 5 0 1403.37 1349.34 48.53 o 7 5 0 7.13 6.59 1.56 o 9 5 0 36.65 39.61 3.29 o 11 5 0 40.68 43.17 3.42 o 13 5 0 6.66 7.93 3.22 o 0 6 0 1581.26 1469.82 74.51 o 2 6 0 0.00 1.67 3.50 o 4 6 0 686.27 664.33 24.35 o 6 6 0 127.48 139.38 6.07 o 8 6 0 402.36 364.36 40.67 o 10 6 0 34.05 36.94 2.91 o 12 6 0 74.94 77.76 6.66 o 1 7 0 10.21 11.65 1.85 o 3 7 0 2.00 1.42 1.50 o 5 7 0 0.58 -0.25 2.79 o 7 7 0 20.09 17.91 2.19 o 9 7 0 82.95 81.71 4.59 o 11 7 0 12.49 9.79 3.25 o 0 8 0 5.50 9.15 2.66 o 2 8 0 216.69 226.21 10.10 o 4 8 0 315.62 327.97 12.81 o 6 8 0 35.33 30.52 2.78 o 8 8 0 250.76 231.44 16.85 o 10 8 0 16.33 14.61 2.54 o 1 9 0 107.43 111.84 9.94 o 3 9 0 76.73 77.93 4.17 o 5 9 0 24.29 22.31 2.35 o 7 9 0 95.44 98.16 5.30 o 9 9 0 14.90 20.73 5.49 o 0 10 0 78.17 88.14 6.71 o 2 10 0 19.78 21.85 2.83 o 4 10 0 29.78 33.43 3.85 o 6 10 0 35.40 38.23 3.35 o 8 10 0 13.29 14.24 2.83 o 1 11 0 77.35 68.20 4.41 o 3 11 0 56.52 56.77 4.29 o 5 11 0 34.13 26.47 3.15 o -15 1 1 5.95 1.25 2.66 o -13 1 1 64.38 66.33 7.73 o -11 1 1 9.83 10.64 1.94 o -9 1 1 915.14 907.91 33.17 o -7 1 1 469.70 497.75 18.36 o -5 1 1 1610.86 1618.44 57.77 o -3 1 1 1752.77 1845.55 65.58 o -1 1 1 1.90 1.64 0.65 o 1 1 1 875.00 858.58 30.56 o 3 1 1 3121.02 2736.17 97.07 o 5 1 1 110.61 130.61 5.21 o 7 1 1 2008.47 2004.66 71.68 o 9 1 1 25.11 25.29 2.19 o 11 1 1 187.34 180.57 7.98 o 13 1 1 0.45 1.82 3.02 o -14 2 1 0.10 3.31 2.08 o -12 2 1 116.55 109.03 5.57 o -10 2 1 0.28 -2.26 1.59 o -8 2 1 331.30 321.25 12.29 o -6 2 1 506.08 498.63 18.29 o -4 2 1 1605.08 1676.32 59.72 o -2 2 1 3959.72 4116.31 151.55 o 0 2 1 7860.00 7987.50 288.09 o 2 2 1 882.08 924.59 33.02 o 4 2 1 1960.97 1848.07 65.82 o 6 2 1 338.28 368.13 13.72 o 8 2 1 67.84 63.16 3.52 o 10 2 1 215.66 215.07 8.89 o 12 2 1 11.55 8.20 2.16 o 14 2 1 38.89 29.78 3.37 o -13 3 1 21.53 26.21 2.74 o -11 3 1 50.73 44.60 3.34 o -9 3 1 400.53 418.23 15.97 o -7 3 1 3.19 4.51 1.69 o -5 3 1 1649.11 1817.18 64.87 o -3 3 1 232.65 288.99 10.69 o -1 3 1 3584.00 3762.15 139.83 o 1 3 1 4.75 2.40 1.46 o 3 3 1 2999.29 3087.85 109.65 o 5 3 1 74.44 84.02 5.82 o 7 3 1 601.94 631.48 23.21 o 9 3 1 185.36 184.43 7.73 o 11 3 1 20.76 22.02 2.76 o 13 3 1 26.85 24.23 2.85 o -14 4 1 27.99 23.65 3.21 o -12 4 1 119.79 131.66 6.51 o -10 4 1 257.46 256.65 10.51 o -8 4 1 756.43 739.17 27.22 o -6 4 1 529.59 529.29 19.52 o -4 4 1 1947.29 1996.96 71.24 o -2 4 1 273.77 272.04 10.13 o 0 4 1 1040.69 1089.97 39.00 o 2 4 1 1354.95 1386.49 49.54 o 4 4 1 1821.33 1624.70 197.49 o 6 4 1 579.67 620.45 77.50 o 8 4 1 974.78 940.97 34.36 o 10 4 1 101.67 106.82 5.21 o 12 4 1 150.48 148.34 7.10 o 14 4 1 20.14 27.82 3.18 o -13 5 1 6.38 6.23 2.49 o -11 5 1 108.71 107.24 5.55 o -9 5 1 20.40 20.15 2.28 o -7 5 1 163.87 168.15 9.62 o -5 5 1 206.22 217.37 10.13 o -3 5 1 0.57 4.66 4.06 o -1 5 1 2056.84 2158.06 76.91 o 1 5 1 130.29 154.05 6.06 o 3 5 1 428.59 436.12 16.11 o 5 5 1 116.21 125.96 5.41 o 7 5 1 113.34 114.42 5.20 o 9 5 1 154.76 156.80 6.92 o 11 5 1 39.25 37.93 3.39 o 13 5 1 20.14 18.06 2.68 o -12 6 1 31.45 30.47 3.51 o -10 6 1 27.93 27.95 2.60 o -8 6 1 122.25 118.00 5.64 o -6 6 1 65.86 63.57 3.43 o -4 6 1 299.08 275.29 10.64 o -2 6 1 594.33 593.80 21.77 o 0 6 1 1205.37 1211.72 43.58 o 2 6 1 149.09 129.83 5.41 o 4 6 1 225.49 234.08 24.03 o 6 6 1 112.09 111.27 5.16 o 8 6 1 88.76 89.22 5.56 o 10 6 1 24.68 28.00 2.90 o 12 6 1 69.80 73.10 4.72 o -11 7 1 14.37 18.00 2.41 o -9 7 1 160.05 152.18 7.14 o -7 7 1 57.79 56.53 3.47 o -5 7 1 1242.98 1181.86 42.91 o -3 7 1 10.67 9.49 1.68 o -1 7 1 2900.51 2827.48 100.91 o 1 7 1 402.26 393.82 14.85 o 3 7 1 1406.45 1372.35 49.50 o 5 7 1 432.87 408.49 15.60 o 7 7 1 255.47 250.58 10.26 o 9 7 1 4.64 5.31 2.15 o 11 7 1 199.57 196.66 8.99 o -10 8 1 12.15 10.12 2.59 o -8 8 1 106.18 105.23 5.51 o -6 8 1 9.41 8.65 2.01 o -4 8 1 105.61 102.46 4.96 o -2 8 1 86.75 86.64 4.30 o 0 8 1 195.79 195.00 8.02 o 2 8 1 95.46 100.65 5.42 o 4 8 1 0.34 -0.58 1.69 o 6 8 1 205.87 203.30 8.66 o 8 8 1 1.88 2.66 2.03 o 10 8 1 93.84 82.00 8.23 o -9 9 1 66.03 75.97 4.80 o -7 9 1 1.23 -0.09 2.10 o -5 9 1 154.57 155.74 8.32 o -3 9 1 0.96 -0.77 1.64 o -1 9 1 526.43 502.60 19.14 o 1 9 1 57.32 54.70 5.52 o 3 9 1 197.78 187.22 8.05 o 5 9 1 9.26 9.13 1.91 o 7 9 1 102.61 120.75 6.05 o 9 9 1 12.85 8.56 2.49 o -8 10 1 73.65 72.79 5.00 o -6 10 1 40.68 41.55 3.71 o -4 10 1 186.65 184.85 8.38 o -2 10 1 3.32 5.83 2.98 o 0 10 1 32.00 35.13 4.79 o 2 10 1 136.89 137.26 8.77 o 4 10 1 141.87 145.73 6.93 o 6 10 1 52.14 51.23 3.83 o -5 11 1 21.30 27.02 3.04 o -3 11 1 17.61 16.26 2.91 o -1 11 1 19.03 16.04 4.41 o 1 11 1 6.30 5.97 2.29 o 3 11 1 47.10 53.55 5.85 o 5 11 1 23.41 19.74 2.81 o -14 0 2 144.73 139.43 7.15 o -12 0 2 184.28 196.92 8.58 o -10 0 2 234.85 242.71 9.85 o -8 0 2 5.15 7.87 1.64 o -6 0 2 5529.10 5975.97 212.02 o -4 0 2 47.10 81.81 3.46 o -2 0 2 68137.31 82854.19 2944.06 o 0 0 2 21232.62 24308.55 867.83 o 2 0 2 13363.91 11774.15 425.87 o 4 0 2 2406.07 2414.25 85.93 o 6 0 2 1197.40 1125.48 40.53 o 8 0 2 16.15 13.81 2.33 o 10 0 2 910.66 872.59 32.18 o 12 0 2 33.99 29.41 2.71 o 14 0 2 114.40 134.17 7.02 o -15 1 2 1.07 4.32 2.15 o -13 1 2 53.31 56.59 6.18 o -11 1 2 2.16 0.03 3.58 o -9 1 2 27.26 32.87 2.44 o -7 1 2 279.77 281.10 10.76 o -5 1 2 673.61 666.85 24.15 o -3 1 2 28.97 33.59 1.72 o -1 1 2 726.94 806.84 31.75 o 1 1 2 174.90 157.09 5.91 o 3 1 2 1566.42 1564.12 55.76 o 5 1 2 71.77 89.42 3.88 o 7 1 2 220.13 223.26 8.79 o 9 1 2 47.83 48.14 3.58 o 11 1 2 115.18 102.45 5.36 o 13 1 2 34.47 39.11 5.10 o -14 2 2 25.63 28.33 3.34 o -12 2 2 0.01 1.10 1.86 o -10 2 2 251.79 255.29 10.39 o -8 2 2 9.83 12.30 1.59 o -6 2 2 810.87 808.67 29.29 o -4 2 2 430.66 427.82 23.66 o -2 2 2 58.17 72.24 5.88 o 0 2 2 1.66 4.87 1.96 o 2 2 2 1709.92 1638.20 63.21 o 4 2 2 734.57 774.96 27.98 o 6 2 2 602.10 582.15 21.37 o 8 2 2 320.49 315.98 12.25 o 10 2 2 110.26 109.26 5.36 o 12 2 2 23.85 29.61 2.78 o 14 2 2 17.21 16.30 3.09 o -13 3 2 85.29 83.23 5.05 o -11 3 2 111.08 98.50 5.19 o -9 3 2 1405.33 1382.11 50.07 o -7 3 2 5.16 5.68 1.40 o -5 3 2 3007.03 3084.35 109.73 o -3 3 2 541.22 483.01 17.59 o -1 3 2 5140.85 5100.87 184.74 o 1 3 2 2139.63 2168.12 77.12 o 3 3 2 2242.38 2169.56 77.28 o 5 3 2 2215.49 2170.68 77.47 o 7 3 2 1635.61 1563.43 56.23 o 9 3 2 85.71 90.31 4.56 o 11 3 2 173.80 179.45 9.82 o 13 3 2 0.02 -3.18 2.15 o -14 4 2 3.77 6.82 2.35 o -12 4 2 24.65 25.25 2.88 o -10 4 2 302.38 306.87 12.38 o -8 4 2 40.04 39.21 3.06 o -6 4 2 599.68 615.08 22.62 o -4 4 2 828.19 943.49 34.04 o -2 4 2 53.92 61.33 2.82 o 0 4 2 505.46 591.12 21.44 o 2 4 2 1901.78 2107.56 75.12 o 4 4 2 161.13 157.97 6.33 o 6 4 2 672.55 663.36 24.38 o 8 4 2 360.92 344.23 13.36 o 10 4 2 7.78 7.30 2.37 o 12 4 2 2.94 1.83 2.15 o -13 5 2 23.96 30.43 3.43 o -11 5 2 0.28 -3.11 2.13 o -9 5 2 4.92 4.72 4.79 o -7 5 2 407.87 427.03 38.28 o -5 5 2 539.20 533.01 19.72 o -3 5 2 423.93 425.31 15.79 o -1 5 2 1636.35 1624.36 58.10 o 1 5 2 32.93 23.78 1.62 o 3 5 2 1699.00 1618.21 57.98 o 5 5 2 135.92 133.62 9.43 o 7 5 2 99.92 107.35 5.33 o 9 5 2 17.05 19.58 2.50 o 11 5 2 41.64 44.88 3.57 o 13 5 2 34.31 31.65 3.37 o -12 6 2 35.59 33.08 5.81 o -10 6 2 100.17 95.93 5.23 o -8 6 2 155.75 155.33 8.42 o -6 6 2 275.17 276.23 10.91 o -4 6 2 106.44 110.27 4.94 o -2 6 2 932.07 856.94 31.13 o 0 6 2 137.02 134.79 6.93 o 2 6 2 667.85 713.68 70.73 o 4 6 2 5.60 7.79 1.65 o 6 6 2 621.26 635.37 23.62 o 8 6 2 1.24 2.52 1.96 o 10 6 2 163.58 163.56 7.66 o 12 6 2 0.02 -2.50 2.26 o -11 7 2 37.67 34.72 3.21 o -9 7 2 18.03 17.42 2.93 o -7 7 2 0.68 0.24 3.25 o -5 7 2 1.04 3.35 1.69 o -3 7 2 7.11 9.34 2.06 o -1 7 2 18.22 19.19 2.33 o 1 7 2 0.54 1.25 1.38 o 3 7 2 0.74 1.97 1.76 o 5 7 2 9.53 7.13 1.78 o 7 7 2 94.44 98.32 5.00 o 9 7 2 37.33 25.99 2.89 o 11 7 2 8.13 8.39 2.64 o -10 8 2 105.44 107.38 5.90 o -8 8 2 78.29 77.98 4.56 o -6 8 2 106.32 132.64 11.77 o -4 8 2 246.83 239.07 9.80 o -2 8 2 9.67 11.17 1.94 o 0 8 2 73.38 77.02 9.46 o 2 8 2 348.47 348.09 13.52 o 4 8 2 0.30 4.68 2.21 o 6 8 2 286.92 295.37 11.98 o 8 8 2 70.47 64.67 4.14 o 10 8 2 6.65 8.10 2.62 o -9 9 2 53.19 54.66 4.11 o -7 9 2 0.12 -0.81 2.09 o -5 9 2 69.56 67.41 4.15 o -3 9 2 23.54 25.91 4.91 o -1 9 2 129.23 128.22 6.05 o 1 9 2 29.98 20.77 2.46 o 3 9 2 71.19 71.60 5.66 o 5 9 2 70.39 69.76 5.35 o 7 9 2 54.37 62.17 3.96 o -6 10 2 28.22 29.59 3.23 o -4 10 2 1.31 2.20 2.77 o -2 10 2 51.04 59.82 11.76 o 0 10 2 38.45 39.31 4.25 o 2 10 2 10.05 12.56 2.48 o 4 10 2 60.99 64.66 4.17 o 6 10 2 3.55 6.91 2.59 o -3 11 2 19.37 15.16 3.16 o -1 11 2 104.22 103.17 5.55 o 1 11 2 15.64 18.72 3.12 o 3 11 2 62.20 71.25 6.72 o -13 1 3 19.40 17.76 2.74 o -11 1 3 184.05 172.86 7.71 o -9 1 3 360.85 336.02 13.15 o -7 1 3 300.46 298.69 11.48 o -5 1 3 947.78 978.66 35.29 o -3 1 3 3.37 0.57 1.03 o -1 1 3 6.22 11.23 1.11 o 1 1 3 1645.88 1588.22 56.66 o 3 1 3 65.60 58.68 2.78 o 5 1 3 1683.03 1678.52 60.12 o 7 1 3 240.04 240.18 9.51 o 9 1 3 201.25 197.65 8.37 o 11 1 3 11.15 12.44 2.10 o 13 1 3 30.29 32.40 3.43 o -14 2 3 26.19 24.55 3.22 o -12 2 3 9.30 11.47 2.35 o -10 2 3 109.25 96.01 4.90 o -8 2 3 19.92 20.11 2.04 o -6 2 3 708.00 696.11 25.43 o -4 2 3 373.28 366.41 14.32 o -2 2 3 3460.69 3602.94 132.68 o 0 2 3 18.12 14.58 2.71 o 2 2 3 1811.94 1696.35 60.54 o 4 2 3 55.63 58.29 2.86 o 6 2 3 206.02 199.71 7.99 o 8 2 3 158.91 137.09 12.33 o 10 2 3 56.50 55.88 6.91 o 12 2 3 37.08 36.78 3.15 o -13 3 3 6.05 2.70 2.61 o -11 3 3 146.79 148.64 7.03 o -9 3 3 31.28 37.56 4.75 o -7 3 3 364.11 320.60 39.96 o -5 3 3 276.71 332.99 32.27 o -3 3 3 752.00 752.77 27.26 o -1 3 3 174.07 174.68 7.78 o 1 3 3 1466.51 1492.52 53.35 o 3 3 3 304.52 310.01 11.66 o 5 3 3 394.07 392.77 14.76 o 7 3 3 324.72 330.37 12.78 o 9 3 3 2.86 6.93 4.49 o 11 3 3 51.22 46.30 3.56 o 13 3 3 1.12 1.35 3.25 o -12 4 3 17.98 19.41 2.83 o -10 4 3 358.67 345.85 13.91 o -8 4 3 20.68 18.72 2.17 o -6 4 3 1005.94 1059.78 74.03 o -4 4 3 0.10 0.48 1.09 o -2 4 3 937.33 900.47 32.51 o 0 4 3 195.51 194.64 7.57 o 2 4 3 1848.34 1872.12 66.93 o 4 4 3 84.36 79.32 3.74 o 6 4 3 1322.79 1245.71 70.19 o 8 4 3 5.88 8.29 1.76 o 10 4 3 293.58 280.35 11.65 o 12 4 3 5.32 11.06 2.39 o -13 5 3 35.32 36.92 3.60 o -11 5 3 0.01 0.39 3.16 o -9 5 3 73.70 71.46 4.14 o -7 5 3 31.43 32.76 2.55 o -5 5 3 40.16 44.17 2.63 o -3 5 3 678.45 706.32 25.83 o -1 5 3 286.03 299.22 11.38 o 1 5 3 269.63 284.78 14.39 o 3 5 3 3.78 9.07 1.70 o 5 5 3 166.65 188.10 9.18 o 7 5 3 80.70 83.05 4.21 o 9 5 3 82.23 91.44 4.94 o 11 5 3 14.98 10.79 2.39 o -12 6 3 2.56 1.46 3.93 o -10 6 3 53.30 52.09 3.81 o -8 6 3 6.28 4.53 1.97 o -6 6 3 176.81 170.15 7.36 o -4 6 3 79.08 78.62 7.40 o -2 6 3 803.27 796.48 29.12 o 0 6 3 0.77 1.93 2.66 o 2 6 3 276.29 252.31 9.95 o 4 6 3 15.83 16.95 1.94 o 6 6 3 119.49 127.96 5.86 o 8 6 3 2.81 2.63 2.10 o 10 6 3 86.64 89.55 5.14 o -11 7 3 31.65 35.13 3.42 o -9 7 3 0.83 3.08 1.88 o -7 7 3 460.83 457.18 17.75 o -5 7 3 60.87 57.50 3.49 o -3 7 3 1331.25 1288.43 46.76 o -1 7 3 789.45 812.42 29.88 o 1 7 3 617.66 600.18 22.38 o 3 7 3 729.69 690.28 25.62 o 5 7 3 131.81 136.29 6.23 o 7 7 3 75.55 78.43 4.64 o 9 7 3 203.77 200.72 9.12 o -10 8 3 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