#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2002937.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_2002937_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 bk0061Crtsup8.hkl _[local]_cod_data_source_block Crt #BEGIN Tags that were not found in dictionaries: _shelx_title ' 15164 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 261.21 _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 18740.56 18228.86 1337.60 o 4 0 0 2291.64 2666.51 224.59 o 6 0 0 711.30 813.00 76.41 o 8 0 0 0.52 -0.57 10.01 o 1 1 0 1001.30 931.91 161.25 o 3 1 0 27.78 15.01 9.24 o 5 1 0 126.62 155.95 13.25 o 7 1 0 16.10 17.92 8.11 o 0 2 0 2196.06 2408.16 73.47 o 2 2 0 61.28 92.16 24.96 o 4 2 0 663.05 542.10 75.00 o 6 2 0 159.16 169.79 9.58 o 8 2 0 2.29 -3.78 8.78 o 1 3 0 1256.28 1418.83 121.69 o 3 3 0 299.27 239.72 44.57 o 5 3 0 233.33 229.07 27.96 o 7 3 0 4.54 7.31 7.74 o 0 4 0 456.89 466.14 16.84 o 2 4 0 393.94 404.60 65.35 o 4 4 0 25.50 32.39 21.49 o 6 4 0 14.50 19.25 7.28 o 8 4 0 8.26 14.09 8.90 o 1 5 0 2763.97 2845.08 154.89 o 3 5 0 1.97 -1.90 4.95 o 5 5 0 196.03 184.51 42.56 o 7 5 0 9.24 11.00 8.04 o 0 6 0 82.89 87.83 7.77 o 2 6 0 42.67 55.15 5.18 o 4 6 0 4.02 7.59 5.99 o 6 6 0 3.85 8.71 9.48 o 1 7 0 824.50 904.09 31.44 o 3 7 0 0.37 0.76 17.01 o 5 7 0 129.67 146.69 30.32 o 0 8 0 325.43 328.62 15.90 o 2 8 0 14.71 4.02 6.42 o 4 8 0 60.22 57.47 9.77 o 6 8 0 3.92 11.29 7.04 o 1 9 0 127.74 151.69 8.06 o 3 9 0 0.66 -6.32 5.53 o 5 9 0 18.67 9.89 6.48 o 0 10 0 16.61 17.90 7.77 o 2 10 0 0.29 0.96 5.75 o 1 11 0 0.79 4.38 6.28 o -7 1 1 40.11 32.94 8.31 o -5 1 1 337.20 257.63 37.03 o -3 1 1 47.71 8.21 3.90 o -1 1 1 1.45 3.52 1.70 o 1 1 1 889.53 791.70 59.69 o 3 1 1 1786.64 1502.08 130.46 o 5 1 1 139.26 153.65 8.56 o 7 1 1 38.35 48.17 8.44 o -8 2 1 0.06 -7.77 8.69 o -6 2 1 57.16 71.04 8.22 o -4 2 1 9.33 -11.46 5.47 o -2 2 1 5123.83 4703.02 741.71 o 0 2 1 6537.02 7049.44 150.31 o 2 2 1 79.89 110.73 20.49 o 4 2 1 401.63 363.52 37.44 o 6 2 1 0.88 -1.40 7.51 o 8 2 1 0.57 6.17 8.89 o -7 3 1 111.29 88.72 9.15 o -5 3 1 581.10 473.14 77.71 o -3 3 1 337.04 306.01 54.46 o -1 3 1 8160.39 8222.23 691.26 o 1 3 1 20.76 17.38 3.14 o 3 3 1 2980.90 2523.48 395.20 o 5 3 1 322.23 273.18 44.86 o 7 3 1 47.29 55.03 8.55 o -8 4 1 2.55 -6.13 10.42 o -6 4 1 372.82 334.07 49.86 o -4 4 1 416.38 371.67 71.41 o -2 4 1 295.36 263.88 36.68 o 0 4 1 119.86 112.41 4.74 o 2 4 1 2033.50 2008.91 246.26 o 4 4 1 1361.10 1140.20 214.23 o 6 4 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1 2.69 -0.47 5.50 o 2 10 1 2.40 -7.28 6.03 o -1 11 1 40.60 43.81 10.07 o 1 11 1 1.21 5.99 6.69 o -8 0 2 118.31 146.19 10.97 o -6 0 2 124.33 194.55 10.36 o -4 0 2 7087.28 7165.76 602.83 o -2 0 2 68232.18 66763.37 4481.64 o 0 0 2 10416.50 9932.29 268.69 o 2 0 2 12678.43 14058.90 299.28 o 4 0 2 2065.57 2348.99 82.36 o 6 0 2 40.25 21.80 16.54 o 8 0 2 10.61 3.00 8.83 o -7 1 2 22.00 35.65 8.23 o -5 1 2 0.73 5.80 6.22 o -3 1 2 394.78 484.93 53.93 o -1 1 2 590.68 568.99 56.63 o 1 1 2 220.87 251.81 6.91 o 3 1 2 501.46 599.08 49.16 o 5 1 2 56.35 65.36 7.68 o 7 1 2 0.36 -15.79 8.31 o -8 2 2 21.53 13.23 9.42 o -6 2 2 68.35 64.71 8.06 o -4 2 2 137.12 160.29 19.84 o -2 2 2 1087.64 930.12 145.47 o 0 2 2 66.85 58.25 3.31 o 2 2 2 2765.37 2359.38 170.96 o 4 2 2 517.63 514.60 43.68 o 6 2 2 46.28 38.39 7.96 o 8 2 2 34.57 29.85 9.74 o -7 3 2 45.37 37.49 8.42 o -5 3 2 28.36 15.35 6.51 o -3 3 2 643.75 690.13 105.14 o -1 3 2 618.08 602.44 53.81 o 1 3 2 1110.08 1177.86 26.50 o 3 3 2 562.92 514.55 50.45 o 5 3 2 78.71 61.00 7.61 o 7 3 2 93.24 89.00 9.37 o -8 4 2 1.19 -3.70 12.95 o -6 4 2 22.91 25.25 7.07 o -4 4 2 215.10 188.41 33.20 o -2 4 2 256.73 216.41 34.97 o 0 4 2 243.66 309.39 8.65 o 2 4 2 8.72 20.83 6.65 o 4 4 2 44.36 42.35 6.42 o 6 4 2 13.34 4.50 7.39 o 8 4 2 0.33 2.44 9.18 o -7 5 2 19.32 11.83 8.00 o -5 5 2 27.21 20.28 6.38 o -3 5 2 1553.44 1355.54 266.51 o -1 5 2 1569.01 1609.59 106.08 o 1 5 2 209.26 172.42 6.49 o 3 5 2 625.97 563.47 46.04 o 5 5 2 6.61 5.78 6.51 o 7 5 2 1.77 5.82 7.61 o -6 6 2 3.91 -3.20 6.92 o -4 6 2 29.20 32.21 5.36 o -2 6 2 38.94 38.90 9.77 o 0 6 2 18.77 15.45 4.61 o 2 6 2 2.16 -5.67 5.17 o 4 6 2 7.65 2.12 6.43 o 6 6 2 2.86 7.60 7.35 o -5 7 2 22.01 13.31 9.42 o -3 7 2 597.64 613.39 61.76 o -1 7 2 482.52 509.80 35.26 o 1 7 2 64.28 72.89 6.12 o 3 7 2 403.72 428.79 43.09 o 5 7 2 27.99 45.38 7.24 o -6 8 2 7.99 7.51 7.83 o -4 8 2 25.06 18.47 9.83 o -2 8 2 201.47 205.85 17.31 o 0 8 2 0.25 -1.71 5.06 o 2 8 2 155.17 143.63 7.73 o 4 8 2 2.15 -5.87 6.19 o -5 9 2 3.16 7.02 6.24 o -3 9 2 84.03 93.85 7.42 o -1 9 2 78.41 69.17 7.04 o 1 9 2 3.06 -5.24 5.95 o 3 9 2 47.67 40.33 6.38 o 5 9 2 6.77 20.02 11.19 o -2 10 2 9.37 2.26 5.98 o 0 10 2 5.84 9.74 11.66 o 2 10 2 50.69 45.56 7.15 o -1 11 2 0.08 6.97 6.37 o -7 1 3 32.15 38.75 7.74 o -5 1 3 3.74 -1.30 6.73 o -3 1 3 6.45 -8.60 3.51 o -1 1 3 1433.23 1781.43 69.76 o 1 1 3 3708.43 3431.56 142.29 o 3 1 3 127.49 135.85 6.03 o 5 1 3 342.80 309.95 32.44 o 7 1 3 69.12 82.75 8.94 o -8 2 3 1.68 23.02 8.26 o -6 2 3 17.50 5.49 13.66 o -4 2 3 1124.50 1078.95 164.54 o -2 2 3 1614.71 1688.90 187.80 o 0 2 3 571.72 640.72 35.91 o 2 2 3 854.06 793.23 18.69 o 4 2 3 48.77 36.32 6.25 o 6 2 3 11.22 5.31 12.72 o 8 2 3 8.34 4.36 8.78 o -7 3 3 68.03 54.56 8.29 o -5 3 3 150.97 144.22 25.14 o -3 3 3 1878.54 1617.03 312.43 o -1 3 3 307.17 369.53 39.74 o 1 3 3 5588.79 5879.18 182.73 o 3 3 3 295.55 275.22 17.37 o 5 3 3 370.51 331.21 22.14 o 7 3 3 155.27 147.47 13.30 o -8 4 3 59.35 65.69 17.43 o -6 4 3 41.86 57.10 22.43 o -4 4 3 178.87 153.32 26.67 o -2 4 3 0.28 2.31 3.24 o 0 4 3 3527.63 3793.02 156.01 o 2 4 3 2508.70 2323.72 101.85 o 4 4 3 42.59 52.97 6.87 o 6 4 3 371.70 421.46 52.92 o -7 5 3 3.05 2.54 7.50 o -5 5 3 15.77 24.17 5.86 o -3 5 3 3.01 -2.15 4.71 o -1 5 3 4.83 -1.07 6.83 o 1 5 3 31.72 33.28 4.57 o 3 5 3 261.74 308.96 41.33 o 5 5 3 54.33 53.72 6.87 o 7 5 3 0.50 16.33 7.56 o -6 6 3 2.62 2.60 12.66 o -4 6 3 349.00 318.15 63.46 o -2 6 3 246.15 230.85 27.26 o 0 6 3 398.97 411.88 12.06 o 2 6 3 463.77 438.42 14.60 o 4 6 3 13.67 8.29 6.37 o 6 6 3 61.25 57.18 8.21 o -5 7 3 21.00 23.52 9.07 o -3 7 3 186.54 174.81 18.01 o -1 7 3 9.19 10.88 6.06 o 1 7 3 101.02 101.54 7.11 o 3 7 3 6.76 15.48 5.90 o 5 7 3 3.65 8.43 9.07 o -6 8 3 2.71 3.50 7.02 o -4 8 3 12.93 9.26 4.63 o -2 8 3 70.09 76.21 9.36 o 0 8 3 117.26 109.59 12.48 o 2 8 3 38.82 42.94 6.37 o 4 8 3 1.80 0.29 6.60 o -5 9 3 0.21 8.50 4.49 o -3 9 3 14.22 10.91 5.53 o -1 9 3 1.54 0.00 5.01 o 1 9 3 39.74 53.35 6.49 o 3 9 3 0.00 -4.10 9.77 o -2 10 3 0.15 -1.58 5.38 o 0 10 3 0.03 2.67 5.89 o 2 10 3 10.61 13.10 13.54 o -8 0 4 0.04 0.51 9.05 o -6 0 4 1539.84 1525.54 157.54 o -4 0 4 9644.05 10414.22 882.12 o -2 0 4 395.22 582.83 40.62 o 0 0 4 15868.54 16769.22 826.31 o 2 0 4 2260.08 2533.51 55.30 o 4 0 4 486.53 403.17 12.20 o 6 0 4 45.49 17.63 7.65 o 8 0 4 37.75 44.70 9.57 o -7 1 4 8.00 5.41 7.69 o -5 1 4 172.13 187.47 16.84 o -3 1 4 112.25 90.26 12.60 o -1 1 4 335.51 339.12 8.94 o 1 1 4 968.40 972.29 40.44 o 3 1 4 119.73 140.82 6.41 o 5 1 4 10.41 28.99 7.37 o 7 1 4 1.60 13.76 8.42 o -8 2 4 2.44 0.91 8.66 o -6 2 4 57.33 72.42 18.01 o -4 2 4 221.93 168.60 33.14 o -2 2 4 292.05 312.90 19.90 o 0 2 4 3500.46 3061.32 215.23 o 2 2 4 581.98 553.24 26.90 o 4 2 4 341.53 323.81 10.82 o 6 2 4 167.35 186.98 9.78 o 8 2 4 1.16 -2.37 9.02 o -7 3 4 1.40 -4.32 8.48 o -5 3 4 136.65 156.21 28.32 o -3 3 4 66.31 42.91 5.71 o -1 3 4 1073.48 1169.97 96.90 o 1 3 4 485.82 454.19 22.43 o 3 3 4 456.76 439.05 12.49 o 5 3 4 351.17 318.49 12.95 o 7 3 4 3.48 4.50 8.20 o -8 4 4 9.94 24.23 12.01 o -6 4 4 64.08 56.18 7.43 o -4 4 4 59.81 40.66 9.48 o -2 4 4 26.26 29.60 3.65 o 0 4 4 1.18 4.98 3.21 o 2 4 4 44.02 46.40 5.08 o 4 4 4 3.82 -4.11 6.69 o 6 4 4 0.79 -11.97 7.57 o -7 5 4 21.09 5.50 7.54 o -5 5 4 383.27 367.90 65.11 o -3 5 4 286.63 263.37 44.86 o -1 5 4 396.91 379.82 42.50 o 1 5 4 660.27 625.64 28.85 o 3 5 4 5.86 8.26 6.20 o 5 5 4 20.52 33.34 7.08 o 7 5 4 5.73 0.39 8.11 o -6 6 4 8.57 2.59 6.59 o -4 6 4 5.43 2.16 4.53 o -2 6 4 3.47 -3.82 3.52 o 0 6 4 4.74 1.20 4.49 o 2 6 4 3.09 10.65 8.30 o 4 6 4 4.50 11.14 6.20 o 6 6 4 4.60 -8.20 7.40 o -5 7 4 209.02 177.30 26.14 o -3 7 4 106.51 101.59 17.25 o -1 7 4 207.76 199.23 24.14 o 1 7 4 555.47 570.77 19.78 o 3 7 4 12.40 17.89 7.95 o 5 7 4 63.77 71.96 7.65 o -4 8 4 49.90 50.82 10.71 o -2 8 4 14.02 8.36 5.30 o 0 8 4 146.20 126.10 10.54 o 2 8 4 2.76 5.84 5.71 o 4 8 4 60.34 76.76 10.71 o -3 9 4 19.88 18.83 7.36 o -1 9 4 9.92 10.19 6.18 o 1 9 4 45.19 49.39 6.64 o 3 9 4 1.71 -0.12 6.41 o -2 10 4 11.91 6.90 6.02 o 0 10 4 52.87 54.50 6.84 o 2 10 4 3.84 6.07 6.10 o -7 1 5 1.42 19.70 7.77 o -5 1 5 0.12 7.11 8.60 o -3 1 5 650.89 889.98 92.84 o -1 1 5 2063.91 2046.42 126.81 o 1 1 5 1.00 14.96 5.42 o 3 1 5 1285.45 1196.24 28.01 o 5 1 5 218.57 238.99 12.30 o 7 1 5 5.01 -9.96 8.46 o -8 2 5 4.69 2.62 8.18 o -6 2 5 120.26 128.60 8.57 o -4 2 5 112.79 147.85 20.72 o -2 2 5 404.83 404.13 35.20 o 0 2 5 420.08 429.60 32.97 o 2 2 5 244.54 225.67 9.83 o 4 2 5 27.36 11.92 12.48 o 6 2 5 46.49 73.26 8.24 o -7 3 5 19.46 25.64 8.09 o -5 3 5 151.54 140.04 24.20 o -3 3 5 370.48 422.12 61.70 o -1 3 5 2821.10 3106.91 207.17 o 1 3 5 10.56 12.44 4.13 o 3 3 5 1189.76 1109.83 26.67 o 5 3 5 345.51 304.90 21.49 o 7 3 5 0.56 -7.18 8.65 o -8 4 5 3.07 3.51 8.29 o -6 4 5 35.69 37.47 6.59 o -4 4 5 22.61 27.11 6.36 o -2 4 5 2125.34 2089.47 252.79 o 0 4 5 1682.28 1542.76 137.58 o 2 4 5 371.26 388.28 18.54 o 4 4 5 1085.68 1066.81 26.64 o 6 4 5 55.70 34.28 8.08 o -7 5 5 4.16 6.93 8.95 o -5 5 5 1.58 -6.43 4.99 o -3 5 5 0.28 6.53 9.95 o -1 5 5 71.57 63.03 10.95 o 1 5 5 342.39 397.86 30.20 o 3 5 5 60.33 66.02 6.90 o 5 5 5 12.31 17.40 7.08 o 7 5 5 1.98 0.06 8.45 o -6 6 5 57.96 59.80 16.66 o -4 6 5 16.57 10.29 4.77 o -2 6 5 325.79 322.33 41.21 o 0 6 5 252.14 252.63 26.14 o 2 6 5 134.18 134.52 7.88 o 4 6 5 187.40 166.40 9.10 o 6 6 5 0.01 10.72 7.44 o -5 7 5 59.78 56.29 6.08 o -3 7 5 2.16 -7.05 4.27 o -1 7 5 77.91 74.18 7.06 o 1 7 5 7.88 7.30 5.31 o 3 7 5 3.03 0.94 6.65 o 5 7 5 17.73 18.28 7.14 o -4 8 5 52.76 64.37 6.01 o -2 8 5 71.35 65.97 6.37 o 0 8 5 7.50 5.17 5.33 o 2 8 5 25.07 26.33 6.00 o 4 8 5 55.76 59.76 7.82 o -3 9 5 2.97 8.94 4.71 o -1 9 5 30.39 40.58 15.37 o 1 9 5 0.83 -5.19 6.59 o 3 9 5 41.31 44.94 6.83 o -2 10 5 2.55 7.70 7.42 o 0 10 5 13.87 21.74 11.66 o 2 10 5 10.21 15.71 6.39 o -8 0 6 236.31 236.09 33.32 o -6 0 6 1019.62 1107.23 130.52 o -4 0 6 32.39 15.96 5.64 o -2 0 6 5164.67 5112.10 388.13 o 0 0 6 557.06 613.52 59.52 o 2 0 6 1190.38 1113.35 36.79 o 4 0 6 28.86 16.31 7.43 o 6 0 6 221.07 252.39 11.45 o -7 1 6 53.68 54.43 13.19 o -5 1 6 23.74 18.75 13.83 o -3 1 6 165.74 180.38 13.19 o -1 1 6 541.88 524.77 38.74 o 1 1 6 55.55 79.21 5.46 o 3 1 6 56.82 67.76 6.86 o 5 1 6 1.96 -7.01 7.06 o 7 1 6 21.13 8.84 8.71 o -8 2 6 7.41 12.63 8.63 o -6 2 6 19.53 22.77 6.53 o -4 2 6 170.37 175.06 19.07 o -2 2 6 1301.97 1133.35 92.49 o 0 2 6 88.18 80.81 7.89 o 2 2 6 953.31 849.28 52.45 o 4 2 6 357.00 353.10 12.19 o 6 2 6 1.18 15.77 7.77 o -7 3 6 12.64 17.79 7.40 o -5 3 6 0.27 -6.55 10.42 o -3 3 6 383.63 452.18 59.75 o -1 3 6 114.77 82.87 17.01 o 1 3 6 840.28 922.99 81.12 o 3 3 6 598.94 561.34 15.79 o 5 3 6 0.04 -5.93 6.82 o 7 3 6 10.99 13.09 8.31 o -6 4 6 7.01 -2.02 7.77 o -4 4 6 0.01 9.08 13.25 o -2 4 6 4.66 1.83 3.84 o 0 4 6 8.81 8.29 4.17 o 2 4 6 1.25 3.69 5.88 o 4 4 6 3.67 -6.74 6.67 o 6 4 6 1.22 -18.80 7.53 o -7 5 6 49.09 59.62 16.48 o -5 5 6 20.79 23.37 5.40 o -3 5 6 189.64 181.99 27.08 o -1 5 6 223.06 178.37 16.48 o 1 5 6 64.81 81.59 6.29 o 3 5 6 35.63 54.45 6.64 o 5 5 6 32.47 10.18 10.07 o -6 6 6 0.54 2.75 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