#------------------------------------------------------------------------------ #$Date: 2016-04-02 20:30:52 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180711 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/29/2002934.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_2002934_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 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _exptl_crystal_F_000 408.00 _cod_data_source_file bk0061Bltsup4.hkl _cod_data_source_block Blt #BEGIN Tags that were not found in dictionaries: _shelx_title ' 97278 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 175.01 _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 3594.20 3663.98 82.05 o 4 0 0 818.95 686.13 17.14 o 6 0 0 1981.08 2018.75 33.84 o 8 0 0 33.44 46.63 3.66 o 1 1 0 1325.26 1340.18 18.55 o 2 1 0 15567.15 15150.33 196.30 o 3 1 0 208.00 271.92 4.75 o 4 1 0 2098.53 2127.99 28.69 o 5 1 0 170.22 150.09 3.21 o 6 1 0 156.94 157.71 3.39 o 7 1 0 54.04 56.67 2.24 o 8 1 0 61.36 55.43 2.75 o 0 2 0 39.71 57.51 2.34 o 1 2 0 7704.09 7397.41 77.45 o 2 2 0 30627.31 27238.92 352.03 o 3 2 0 246.95 265.06 4.66 o 4 2 0 3904.33 3999.66 52.78 o 5 2 0 0.05 2.74 1.32 o 6 2 0 20.54 29.70 2.18 o 7 2 0 17.36 14.58 2.02 o 8 2 0 250.60 262.93 6.22 o 1 3 0 3802.40 3720.05 39.42 o 2 3 0 794.55 855.96 9.79 o 3 3 0 838.67 850.52 10.88 o 4 3 0 4646.71 4732.04 55.77 o 5 3 0 27.00 38.02 1.57 o 6 3 0 20.20 20.16 1.72 o 7 3 0 200.33 171.63 4.52 o 8 3 0 1.06 1.49 1.94 o 0 4 0 17015.15 15426.35 247.29 o 1 4 0 165.17 169.47 2.94 o 2 4 0 204.27 227.01 3.32 o 3 4 0 3320.18 3339.71 39.65 o 4 4 0 2087.18 1985.68 24.05 o 5 4 0 2.83 1.48 1.36 o 6 4 0 1344.00 1405.28 24.13 o 7 4 0 75.78 86.27 3.15 o 1 5 0 385.75 436.42 6.00 o 2 5 0 742.99 795.25 11.62 o 3 5 0 711.57 662.33 8.75 o 4 5 0 301.54 297.21 4.58 o 5 5 0 1479.51 1399.36 23.99 o 6 5 0 859.22 829.76 15.01 o 7 5 0 113.64 88.24 3.43 o 0 6 0 24.46 28.53 1.94 o 1 6 0 890.26 1021.13 12.59 o 2 6 0 2875.73 2758.67 32.19 o 3 6 0 23.57 28.79 1.28 o 4 6 0 115.03 126.81 3.71 o 5 6 0 351.24 319.66 6.78 o 6 6 0 73.33 69.36 2.91 o 7 6 0 8.32 7.08 2.51 o 1 7 0 611.99 644.42 8.37 o 2 7 0 77.82 61.33 1.82 o 3 7 0 237.59 246.85 3.94 o 4 7 0 335.67 361.90 7.51 o 5 7 0 453.28 394.64 8.00 o 6 7 0 325.18 285.39 6.38 o 7 7 0 686.88 633.51 21.71 o 0 8 0 1421.80 1261.79 40.45 o 1 8 0 7.61 13.58 1.31 o 2 8 0 3.63 4.50 1.23 o 3 8 0 178.96 191.53 4.04 o 4 8 0 476.55 481.93 16.91 o 5 8 0 33.96 37.83 2.42 o 6 8 0 316.36 320.99 10.29 o 1 9 0 2.28 1.30 1.20 o 2 9 0 25.66 26.32 3.11 o 3 9 0 581.21 625.59 11.70 o 4 9 0 505.60 477.10 9.43 o 5 9 0 191.83 193.97 4.93 o 6 9 0 1.44 5.88 2.02 o 0 10 0 0.33 0.70 1.69 o 1 10 0 0.49 1.71 1.23 o 2 10 0 772.95 737.64 12.85 o 3 10 0 6.11 4.01 1.54 o 4 10 0 176.82 181.89 4.77 o 5 10 0 293.19 283.53 6.46 o 1 11 0 85.47 78.86 2.51 o 2 11 0 331.65 369.90 12.14 o 3 11 0 4.23 3.48 1.85 o 4 11 0 2.65 2.54 1.85 o 5 11 0 61.69 74.98 4.11 o 0 12 0 1138.92 1262.64 26.17 o 1 12 0 0.34 1.65 1.85 o 2 12 0 76.90 76.64 4.00 o 3 12 0 100.34 87.96 3.31 o 4 12 0 21.01 19.45 2.25 o 1 13 0 61.27 73.55 3.06 o 2 13 0 57.01 68.81 4.91 o 3 13 0 19.93 17.98 2.26 o -7 0 1 67.70 68.57 4.11 o -5 0 1 109.15 109.65 3.31 o -3 0 1 52.45 71.36 2.66 o -1 0 1 67.51 74.28 2.14 o 1 0 1 150.44 190.62 6.17 o 3 0 1 213.09 262.38 7.77 o 5 0 1 1186.70 1219.35 29.03 o 7 0 1 4.69 4.92 1.85 o -8 1 1 283.23 254.22 5.02 o -7 1 1 11.40 14.65 2.02 o -6 1 1 642.05 642.23 9.76 o -5 1 1 316.13 314.17 6.30 o -4 1 1 1452.10 1558.70 21.32 o -3 1 1 18.28 23.73 1.54 o -2 1 1 2171.70 2278.74 27.35 o -1 1 1 157.75 137.79 3.02 o 0 1 1 210.39 225.52 3.56 o 1 1 1 99.46 80.06 2.20 o 2 1 1 253.90 356.93 7.43 o 3 1 1 563.40 578.93 10.50 o 4 1 1 78.30 122.57 3.47 o 5 1 1 8.92 16.12 1.65 o 6 1 1 65.14 77.34 2.42 o 7 1 1 73.48 73.34 2.99 o 8 1 1 109.14 114.83 4.46 o -8 2 1 3.34 3.20 2.74 o -7 2 1 9.33 3.05 1.31 o -6 2 1 6.43 10.29 1.34 o -5 2 1 25.12 17.36 1.34 o -4 2 1 13.47 13.39 1.26 o -3 2 1 331.99 310.54 4.66 o -2 2 1 276.65 222.18 4.62 o -1 2 1 192.22 202.84 3.30 o 0 2 1 1159.82 1117.83 13.58 o 1 2 1 907.72 930.08 11.51 o 2 2 1 4.11 7.98 1.32 o 3 2 1 898.18 682.70 10.04 o 4 2 1 102.89 133.76 2.99 o 5 2 1 17.68 16.09 1.54 o 6 2 1 4.21 4.27 1.40 o 7 2 1 293.50 286.78 9.03 o 8 2 1 2.01 1.42 1.54 o -8 3 1 135.40 136.45 5.94 o -7 3 1 185.97 177.32 4.60 o -6 3 1 612.09 594.94 9.54 o -5 3 1 13.48 18.61 1.58 o -4 3 1 639.84 694.45 9.10 o -3 3 1 1426.60 1409.90 17.37 o -2 3 1 167.55 247.95 4.06 o -1 3 1 351.34 409.07 5.13 o 0 3 1 252.89 246.08 3.80 o 1 3 1 998.56 916.72 11.35 o 2 3 1 263.66 268.83 4.52 o 3 3 1 184.51 143.27 3.08 o 4 3 1 93.48 131.47 3.33 o 5 3 1 3.01 5.01 1.36 o 6 3 1 224.65 266.28 13.83 o 7 3 1 114.71 100.53 7.31 o -8 4 1 38.13 33.68 2.50 o -7 4 1 27.30 19.22 2.10 o -6 4 1 24.84 24.88 2.18 o -5 4 1 3.25 5.64 1.45 o -4 4 1 44.85 23.60 1.67 o -3 4 1 0.20 0.57 1.11 o -2 4 1 232.83 217.57 3.21 o -1 4 1 3571.95 3207.33 37.18 o 0 4 1 4.43 2.72 1.08 o 1 4 1 466.84 419.70 9.33 o 2 4 1 0.16 0.74 1.05 o 3 4 1 4.54 5.94 1.17 o 4 4 1 105.37 127.31 2.56 o 5 4 1 884.79 745.59 10.98 o 6 4 1 19.41 22.74 2.18 o 7 4 1 4.21 7.31 1.94 o -7 5 1 9.71 6.40 1.94 o -6 5 1 138.23 159.99 4.35 o -5 5 1 1010.19 959.05 22.17 o -4 5 1 96.14 116.84 2.90 o -3 5 1 11.14 33.62 1.48 o -2 5 1 202.14 227.99 3.35 o -1 5 1 10.79 24.08 1.34 o 0 5 1 583.57 602.94 10.66 o 1 5 1 1621.23 1637.69 19.69 o 2 5 1 10.94 28.33 1.40 o 3 5 1 213.17 194.69 3.00 o 4 5 1 20.23 23.60 1.62 o 5 5 1 54.83 65.77 2.82 o 6 5 1 0.17 0.23 2.29 o 7 5 1 20.56 14.20 2.10 o -7 6 1 265.78 184.02 6.17 o -6 6 1 0.60 1.49 1.78 o -5 6 1 8.89 2.36 1.69 o -4 6 1 14.87 10.67 1.85 o -3 6 1 1414.36 1272.98 22.10 o -2 6 1 59.65 67.04 1.85 o -1 6 1 31.49 29.58 1.45 o 0 6 1 1.62 9.03 5.01 o 1 6 1 713.83 687.14 8.81 o 2 6 1 141.54 145.47 2.76 o 3 6 1 1638.26 1512.09 18.16 o 4 6 1 85.21 86.97 2.46 o 5 6 1 0.30 0.67 1.69 o 6 6 1 0.23 0.46 1.78 o 7 6 1 96.51 79.50 3.15 o -7 7 1 209.82 204.99 5.17 o -6 7 1 61.86 88.01 3.43 o -5 7 1 76.66 56.82 2.66 o -4 7 1 85.78 94.40 3.23 o -3 7 1 356.20 371.39 9.11 o -2 7 1 315.10 320.71 4.74 o -1 7 1 843.41 882.96 11.24 o 0 7 1 35.50 35.83 1.51 o 1 7 1 191.72 200.16 4.26 o 2 7 1 37.48 39.83 1.57 o 3 7 1 135.49 118.14 2.77 o 4 7 1 28.57 20.88 2.02 o 5 7 1 16.40 14.89 2.17 o 6 7 1 64.09 60.52 2.82 o 7 7 1 51.24 48.24 3.20 o -6 8 1 49.72 41.93 2.59 o -5 8 1 36.63 38.47 2.50 o -4 8 1 54.84 56.01 2.66 o -3 8 1 30.34 29.17 1.76 o -2 8 1 2.49 1.97 1.36 o -1 8 1 1225.58 1275.80 15.50 o 0 8 1 0.90 0.40 1.14 o 1 8 1 858.44 843.08 10.64 o 2 8 1 299.86 310.11 4.62 o 3 8 1 45.49 39.40 1.88 o 4 8 1 0.08 1.14 2.51 o 5 8 1 454.74 421.28 8.47 o 6 8 1 6.41 6.74 1.94 o -6 9 1 112.48 110.31 3.77 o -5 9 1 326.63 324.45 7.02 o -4 9 1 266.81 270.00 6.13 o -3 9 1 8.38 12.00 2.51 o -2 9 1 9.37 8.80 1.57 o -1 9 1 28.91 22.24 1.43 o 0 9 1 155.60 185.64 3.65 o 1 9 1 421.57 455.48 8.05 o 2 9 1 12.99 14.10 1.34 o 3 9 1 0.45 1.45 1.45 o 4 9 1 27.18 28.31 1.85 o 5 9 1 0.74 2.17 1.85 o 6 9 1 0.35 1.49 1.94 o -5 10 1 0.16 2.06 2.29 o -4 10 1 46.52 39.24 2.50 o -3 10 1 423.14 473.58 9.36 o -2 10 1 3.12 8.73 2.02 o -1 10 1 33.22 34.64 2.23 o 0 10 1 303.18 319.80 4.88 o 1 10 1 196.27 203.20 3.48 o 2 10 1 8.69 3.61 1.31 o 3 10 1 482.12 468.41 8.97 o 4 10 1 76.93 63.32 2.33 o 5 10 1 15.90 16.25 2.74 o -5 11 1 9.98 11.62 2.97 o -4 11 1 3.63 3.66 1.94 o -3 11 1 55.46 43.75 2.57 o -2 11 1 402.77 421.15 8.55 o -1 11 1 98.18 108.20 3.25 o 0 11 1 13.31 8.82 1.36 o 1 11 1 26.66 22.88 1.54 o 2 11 1 0.32 1.60 2.74 o 3 11 1 62.61 62.14 2.38 o 4 11 1 0.04 2.06 2.74 o -4 12 1 24.80 26.18 2.42 o -3 12 1 1.96 0.46 2.74 o -2 12 1 53.96 64.70 2.99 o -1 12 1 265.14 245.00 5.74 o 1 12 1 57.88 64.20 2.42 o 2 12 1 130.85 141.22 3.39 o 3 12 1 16.17 23.05 2.63 o 4 12 1 16.89 11.46 2.40 o -3 13 1 0.92 -0.46 2.51 o -2 13 1 3.47 4.80 2.08 o -1 13 1 18.97 12.24 2.18 o 0 13 1 84.38 84.58 4.11 o 1 13 1 99.34 89.23 2.72 o 2 13 1 7.28 7.66 2.10 o -8 0 2 95.84 87.99 5.03 o -6 0 2 178.47 120.45 5.03 o -4 0 2 301.87 336.96 6.94 o -2 0 2 1666.58 1352.63 36.14 o 0 0 2 22.44 20.76 1.49 o 2 0 2 1021.06 1092.50 26.06 o 4 0 2 1887.31 2023.18 46.63 o 6 0 2 245.87 288.21 8.69 o -8 1 2 73.18 74.18 5.37 o -7 1 2 119.11 119.72 3.87 o -6 1 2 53.38 59.57 1.86 o -5 1 2 478.50 476.94 5.93 o -4 1 2 52.26 37.21 1.35 o -3 1 2 1907.59 1946.95 21.08 o -2 1 2 318.91 264.22 3.64 o -1 1 2 4513.60 4279.25 38.80 o 0 1 2 3830.06 3928.95 42.41 o 1 1 2 1839.35 1904.24 25.71 o 2 1 2 573.01 582.70 10.50 o 3 1 2 54.06 38.17 2.10 o 4 1 2 364.06 445.51 10.74 o 5 1 2 10.44 2.63 1.62 o 6 1 2 270.83 330.79 6.87 o 7 1 2 23.13 25.55 1.80 o -8 2 2 1.26 2.72 2.02 o -7 2 2 0.12 1.60 1.78 o -6 2 2 302.30 301.39 4.71 o -5 2 2 61.25 63.12 2.05 o -4 2 2 831.07 664.42 7.82 o -3 2 2 114.74 110.07 2.33 o -2 2 2 265.83 343.81 6.38 o -1 2 2 13.45 13.67 1.08 o 0 2 2 30.17 34.18 1.43 o 1 2 2 731.17 692.87 10.10 o 2 2 2 2766.37 2850.09 45.58 o 3 2 2 0.04 1.19 1.53 o 4 2 2 15.97 17.69 1.85 o 5 2 2 47.27 56.48 2.06 o 6 2 2 159.36 172.66 4.60 o 7 2 2 16.83 15.03 2.10 o -8 3 2 120.89 107.19 5.03 o -7 3 2 198.81 212.29 4.35 o -6 3 2 32.84 36.50 1.93 o -5 3 2 462.98 454.69 7.54 o -4 3 2 0.38 4.79 1.40 o -3 3 2 952.88 898.00 13.52 o -2 3 2 2668.80 2484.16 35.02 o -1 3 2 722.72 756.64 8.76 o 0 3 2 644.36 653.93 7.69 o 1 3 2 851.54 840.44 14.38 o 2 3 2 73.53 83.54 2.00 o 3 3 2 1142.13 1120.48 15.70 o 4 3 2 60.50 61.59 1.83 o 5 3 2 9.72 10.05 1.45 o 6 3 2 312.18 355.89 5.98 o 7 3 2 88.23 98.96 3.47 o -8 4 2 57.97 46.40 3.89 o -7 4 2 20.49 19.32 2.10 o -6 4 2 126.64 88.88 2.67 o -5 4 2 4.53 2.55 1.40 o -4 4 2 837.57 895.13 13.45 o -3 4 2 98.89 92.49 2.54 o -2 4 2 468.31 425.18 8.36 o -1 4 2 37.48 19.90 1.16 o 0 4 2 1857.65 1847.68 21.83 o 1 4 2 288.26 323.60 4.71 o 2 4 2 3.84 7.75 1.17 o 3 4 2 8.19 3.81 1.32 o 4 4 2 981.82 1022.28 14.49 o 5 4 2 114.49 131.40 3.03 o 6 4 2 270.60 278.17 10.63 o 7 4 2 22.75 23.24 2.26 o -7 5 2 16.28 18.29 2.18 o -6 5 2 179.93 199.33 6.40 o -5 5 2 351.48 333.53 7.67 o -4 5 2 279.44 250.71 4.76 o -3 5 2 260.69 282.60 5.18 o -2 5 2 621.82 564.11 11.56 o -1 5 2 433.64 422.81 5.79 o 0 5 2 984.39 1020.71 12.59 o 1 5 2 1047.57 1025.42 12.66 o 2 5 2 8.98 17.61 4.95 o 3 5 2 0.21 2.06 1.14 o 4 5 2 154.17 143.21 3.16 o 5 5 2 45.00 39.63 1.93 o 6 5 2 0.53 -0.23 2.51 o 7 5 2 2.70 1.99 1.85 o -7 6 2 9.74 10.51 2.02 o -6 6 2 351.96 351.99 7.43 o -5 6 2 81.74 71.14 2.82 o -4 6 2 468.97 441.96 13.29 o -3 6 2 20.46 16.85 1.58 o -2 6 2 1.52 0.74 1.00 o -1 6 2 547.83 535.05 7.10 o 0 6 2 15.67 11.04 1.23 o 1 6 2 8.15 16.06 1.00 o 2 6 2 1800.86 1880.92 22.28 o 3 6 2 0.33 0.97 1.14 o 4 6 2 356.18 349.87 5.84 o 5 6 2 81.60 90.75 3.23 o 6 6 2 255.28 277.90 6.30 o 7 6 2 1.16 2.86 2.17 o -7 7 2 155.56 147.07 7.43 o -6 7 2 28.51 28.65 2.34 o -5 7 2 2.93 5.39 1.85 o -4 7 2 8.84 6.95 1.85 o -3 7 2 278.31 290.52 8.95 o -2 7 2 647.23 708.00 11.08 o -1 7 2 643.10 602.93 7.90 o 0 7 2 235.14 219.01 3.59 o 1 7 2 2.20 6.70 1.65 o 2 7 2 2.75 3.13 1.17 o 3 7 2 221.37 199.01 3.39 o 4 7 2 4.70 6.67 1.40 o 5 7 2 5.94 3.88 2.86 o 6 7 2 58.35 61.38 2.91 o -6 8 2 8.92 10.05 2.02 o -5 8 2 1.40 0.91 2.29 o -4 8 2 249.82 278.10 6.21 o -3 8 2 468.86 472.06 9.28 o -2 8 2 204.78 179.97 5.85 o -1 8 2 2.26 2.21 1.36 o 0 8 2 597.81 647.72 8.44 o 1 8 2 103.15 109.50 2.43 o 2 8 2 119.82 115.33 2.45 o 3 8 2 242.92 268.39 4.17 o 4 8 2 622.81 655.68 12.25 o 5 8 2 10.11 7.54 1.94 o 6 8 2 166.88 180.15 4.77 o -6 9 2 49.61 49.58 2.75 o -5 9 2 323.03 360.88 7.67 o -4 9 2 5.77 8.55 2.02 o -3 9 2 74.88 75.84 2.99 o -2 9 2 155.48 175.24 4.52 o -1 9 2 2.15 0.69 1.69 o 0 9 2 107.76 122.77 3.22 o 1 9 2 482.82 479.01 8.71 o 2 9 2 38.77 32.71 1.59 o 3 9 2 5.88 3.50 1.23 o 4 9 2 39.89 38.02 1.98 o 5 9 2 5.12 3.28 1.85 o -5 10 2 22.33 23.74 3.89 o -4 10 2 69.10 75.46 3.15 o -3 10 2 26.98 41.10 2.50 o -2 10 2 4.35 4.54 1.94 o -1 10 2 380.93 406.07 8.22 o 0 10 2 95.72 91.11 2.26 o 1 10 2 178.32 218.93 4.59 o 2 10 2 544.75 596.08 7.94 o 3 10 2 43.39 43.39 2.06 o 4 10 2 48.41 47.22 2.15 o 5 10 2 95.18 102.88 3.54 o -5 11 2 7.58 4.61 2.02 o -4 11 2 2.00 1.09 1.92 o -3 11 2 172.37 178.31 9.37 o -2 11 2 18.57 21.46 2.18 o -1 11 2 308.03 339.03 7.27 o 0 11 2 143.16 155.44 5.14 o 1 11 2 0.09 3.89 2.74 o 2 11 2 6.64 10.59 1.67 o 3 11 2 71.16 54.55 2.24 o 4 11 2 7.54 9.72 1.67 o -4 12 2 24.27 22.76 2.34 o -3 12 2 130.55 156.05 11.20 o -2 12 2 80.71 101.62 3.54 o -1 12 2 3.79 3.05 1.92 o 0 12 2 32.29 31.93 2.42 o 1 12 2 133.40 134.25 2.83 o 2 12 2 0.80 0.14 1.85 o 3 12 2 142.92 156.98 4.75 o -2 13 2 4.49 4.21 2.02 o -1 13 2 53.24 49.26 2.73 o 0 13 2 39.22 47.91 4.11 o 1 13 2 172.08 151.08 6.17 o 2 13 2 17.50 21.87 1.88 o -7 0 3 0.36 0.69 2.51 o -5 0 3 59.54 52.26 2.06 o -3 0 3 418.46 420.52 6.98 o -1 0 3 8316.28 8232.01 113.21 o 1 0 3 2.31 9.37 2.29 o 3 0 3 2262.96 2493.78 56.68 o 5 0 3 2527.47 2738.33 62.40 o 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