#------------------------------------------------------------------------------ #$Date: 2016-04-02 20:30:52 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180711 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/29/2002935.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_2002935_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 bk0061Brtsup6.hkl _cod_data_source_block Brt #BEGIN Tags that were not found in dictionaries: _shelx_title ' 97264 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 86.07 _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 3884.60 4069.16 84.46 o 4 0 0 469.00 397.67 9.34 o 6 0 0 1087.83 1079.62 23.36 o 8 0 0 1.84 1.48 1.44 o 1 1 0 1279.59 1312.87 16.77 o 3 1 0 205.47 285.44 4.97 o 4 1 0 1439.45 1426.64 21.50 o 5 1 0 84.86 71.46 1.91 o 6 1 0 44.72 36.38 1.43 o 7 1 0 14.61 16.04 1.18 o 8 1 0 31.75 31.08 1.51 o 0 2 0 23.72 45.34 3.51 o 3 2 0 152.41 175.38 2.84 o 4 2 0 3315.27 3468.45 43.28 o 5 2 0 0.03 1.66 0.75 o 6 2 0 9.50 13.11 0.91 o 7 2 0 8.63 6.77 1.03 o 8 2 0 65.57 71.67 2.00 o 1 3 0 3631.93 3525.58 48.00 o 2 3 0 867.40 906.11 11.81 o 3 3 0 746.70 732.43 9.68 o 4 3 0 3258.29 3435.67 42.88 o 5 3 0 20.52 31.99 1.11 o 6 3 0 0.01 0.33 0.94 o 7 3 0 64.18 56.28 4.03 o 8 3 0 0.18 -0.28 1.35 o 1 4 0 194.47 183.96 3.70 o 2 4 0 184.09 202.04 2.77 o 3 4 0 2850.12 2881.41 36.07 o 4 4 0 1205.86 1175.59 15.14 o 5 4 0 8.75 9.18 0.86 o 6 4 0 696.45 741.22 9.84 o 7 4 0 33.94 37.16 1.49 o 8 4 0 2.55 3.91 1.09 o 1 5 0 364.38 410.44 5.73 o 2 5 0 597.11 633.38 8.47 o 3 5 0 516.60 461.02 5.58 o 4 5 0 193.04 186.80 3.01 o 5 5 0 898.98 893.97 11.71 o 6 5 0 343.73 338.12 9.90 o 7 5 0 47.88 41.54 1.81 o 0 6 0 19.94 23.33 1.20 o 1 6 0 854.87 942.05 12.27 o 2 6 0 1935.25 1863.59 23.58 o 3 6 0 17.01 20.02 0.97 o 4 6 0 78.72 88.75 1.82 o 5 6 0 196.73 201.53 8.40 o 6 6 0 30.59 27.57 1.11 o 7 6 0 8.54 5.96 1.09 o 1 7 0 504.87 524.95 7.16 o 2 7 0 55.21 45.21 1.28 o 3 7 0 159.68 158.44 2.67 o 4 7 0 137.56 148.01 2.55 o 5 7 0 200.44 186.79 3.37 o 6 7 0 119.95 112.01 2.32 o 7 7 0 235.71 208.92 9.09 o 0 8 0 798.20 687.61 11.28 o 1 8 0 8.39 11.58 0.89 o 2 8 0 6.38 4.71 0.81 o 3 8 0 132.87 140.03 2.46 o 4 8 0 223.26 230.74 3.71 o 5 8 0 14.27 13.40 0.95 o 6 8 0 106.79 116.74 2.21 o 1 9 0 2.57 1.67 0.67 o 2 9 0 3.66 3.12 0.81 o 3 9 0 305.93 316.72 4.64 o 4 9 0 211.48 219.41 3.45 o 5 9 0 73.64 73.76 1.68 o 6 9 0 0.08 0.62 1.40 o 0 10 0 5.21 2.66 1.44 o 1 10 0 0.03 0.19 0.94 o 2 10 0 328.59 309.20 4.55 o 3 10 0 1.46 0.77 0.79 o 4 10 0 72.79 73.16 1.67 o 5 10 0 116.55 117.16 2.48 o 1 11 0 34.93 28.13 1.37 o 2 11 0 132.48 155.91 2.68 o 3 11 0 5.04 5.64 0.87 o 4 11 0 0.22 0.79 0.80 o 5 11 0 16.49 20.97 0.93 o 0 12 0 421.60 455.65 10.67 o 1 12 0 1.82 1.08 1.07 o 2 12 0 41.59 41.48 1.92 o 3 12 0 35.05 29.29 1.16 o 4 12 0 3.96 3.20 0.86 o 1 13 0 20.56 20.51 1.56 o 2 13 0 18.33 21.55 1.31 o 3 13 0 5.20 5.27 0.89 o 0 14 0 5.29 5.52 1.59 o -7 0 1 35.75 39.56 2.38 o -5 0 1 46.70 57.06 2.38 o -3 0 1 25.50 31.43 1.80 o -1 0 1 52.80 60.33 2.15 o 1 0 1 191.17 246.82 5.33 o 3 0 1 161.19 196.44 5.22 o 5 0 1 758.07 683.56 15.22 o -8 1 1 102.59 124.02 6.86 o -7 1 1 0.35 1.59 0.69 o -6 1 1 377.49 383.26 17.08 o -5 1 1 177.42 186.33 3.94 o -4 1 1 1244.36 1277.40 20.32 o -3 1 1 9.57 13.43 0.85 o -2 1 1 2238.04 2257.54 24.78 o -1 1 1 201.34 176.51 2.46 o 0 1 1 273.00 281.80 3.25 o 1 1 1 92.95 76.52 1.26 o 2 1 1 202.12 256.16 3.82 o 3 1 1 475.25 509.85 8.23 o 4 1 1 55.71 78.01 1.99 o 5 1 1 0.92 3.44 1.20 o 6 1 1 22.74 25.75 1.29 o 7 1 1 33.38 27.73 1.34 o 8 1 1 28.45 30.90 1.41 o -8 2 1 2.78 2.79 1.55 o -7 2 1 1.56 0.67 0.79 o -6 2 1 5.55 7.88 0.85 o -5 2 1 34.78 28.78 1.15 o -4 2 1 18.21 19.52 0.94 o -3 2 1 212.03 205.32 3.28 o -2 2 1 243.49 203.65 2.50 o -1 2 1 197.16 203.77 2.50 o 0 2 1 1157.09 1053.14 10.76 o 1 2 1 851.39 878.17 10.05 o 2 2 1 23.42 31.63 1.07 o 3 2 1 748.82 585.21 7.87 o 4 2 1 72.75 91.19 1.83 o 5 2 1 5.25 5.44 0.81 o 6 2 1 1.95 0.86 0.94 o 7 2 1 100.61 102.83 2.41 o 8 2 1 2.91 1.82 0.99 o -8 3 1 40.21 48.25 2.29 o -7 3 1 51.39 53.47 1.24 o -6 3 1 348.89 369.63 10.31 o -5 3 1 16.06 18.10 0.83 o -4 3 1 510.73 556.84 6.75 o -3 3 1 1274.64 1266.06 14.25 o -2 3 1 179.20 226.46 3.03 o -1 3 1 296.14 325.45 3.69 o 0 3 1 239.43 227.36 2.73 o 1 3 1 862.77 785.45 9.05 o 2 3 1 289.39 299.44 4.36 o 3 3 1 103.10 87.22 1.77 o 4 3 1 26.45 36.16 1.15 o 5 3 1 0.56 2.59 0.77 o 6 3 1 111.12 133.63 2.85 o 7 3 1 40.92 34.19 1.44 o 8 3 1 8.25 9.32 1.15 o -8 4 1 19.06 22.48 1.42 o -7 4 1 12.24 9.60 0.80 o -6 4 1 24.48 23.61 1.04 o -5 4 1 0.24 0.26 0.74 o -4 4 1 22.85 12.91 0.76 o -3 4 1 1.40 2.67 1.37 o -2 4 1 164.77 152.23 2.01 o -1 4 1 3113.98 2768.77 27.46 o 0 4 1 6.48 6.02 0.66 o 1 4 1 466.26 434.47 7.47 o 2 4 1 0.09 0.45 0.70 o 3 4 1 0.28 2.90 0.94 o 4 4 1 115.67 135.48 2.37 o 5 4 1 451.21 399.33 5.63 o 6 4 1 1.44 2.05 0.99 o 7 4 1 6.16 5.61 1.06 o -7 5 1 7.81 4.52 0.75 o -6 5 1 61.77 66.08 1.56 o -5 5 1 558.90 513.35 7.03 o -4 5 1 67.25 82.46 1.73 o -3 5 1 5.01 14.92 0.77 o -2 5 1 149.80 156.69 2.06 o -1 5 1 13.70 22.08 0.84 o 0 5 1 492.99 517.10 6.17 o 1 5 1 1216.66 1188.36 14.81 o 2 5 1 4.75 12.17 0.85 o 3 5 1 95.45 88.24 1.79 o 4 5 1 10.56 13.33 0.90 o 5 5 1 30.80 34.01 1.16 o 6 5 1 4.20 2.36 0.97 o 7 5 1 3.86 1.27 1.00 o -7 6 1 110.19 97.10 4.14 o -6 6 1 0.01 1.27 1.00 o -5 6 1 8.57 4.26 0.81 o -4 6 1 3.66 1.94 0.77 o -3 6 1 884.02 816.60 9.42 o -2 6 1 46.83 51.18 1.16 o -1 6 1 29.29 27.88 0.91 o 0 6 1 6.10 5.59 0.68 o 1 6 1 528.74 488.47 10.03 o 2 6 1 114.96 130.03 3.74 o 3 6 1 1085.45 1018.93 13.23 o 4 6 1 46.47 48.08 1.32 o 5 6 1 10.05 10.17 0.89 o 6 6 1 1.49 1.50 0.99 o 7 6 1 32.87 28.60 1.39 o -7 7 1 53.21 56.45 1.51 o -6 7 1 24.42 34.67 1.05 o -5 7 1 36.13 28.95 0.97 o -4 7 1 34.39 39.70 1.07 o -3 7 1 237.42 245.85 3.28 o -2 7 1 197.25 191.45 2.68 o -1 7 1 518.90 531.78 6.35 o 0 7 1 26.31 27.70 0.91 o 1 7 1 115.83 110.92 2.14 o 2 7 1 23.68 27.50 1.07 o 3 7 1 55.80 47.70 1.32 o 4 7 1 16.68 13.27 0.92 o 5 7 1 14.49 10.98 0.90 o 6 7 1 25.29 27.20 2.75 o 7 7 1 6.62 6.91 1.10 o -7 8 1 7.05 4.83 0.90 o -6 8 1 20.49 17.47 0.89 o -5 8 1 6.87 6.86 0.76 o -4 8 1 30.82 33.99 1.02 o -3 8 1 9.66 9.69 0.76 o -2 8 1 7.11 6.01 0.72 o -1 8 1 756.62 738.63 8.59 o 0 8 1 0.14 0.13 0.76 o 1 8 1 542.96 514.87 8.33 o 2 8 1 184.25 187.33 3.13 o 3 8 1 30.55 27.07 1.08 o 4 8 1 0.78 2.09 0.80 o 5 8 1 173.32 164.25 2.77 o 6 8 1 1.72 2.53 1.02 o -6 9 1 35.02 35.08 1.07 o -5 9 1 110.16 109.49 1.85 o -4 9 1 118.81 116.91 1.92 o -3 9 1 0.59 0.95 0.68 o -2 9 1 8.83 8.38 0.75 o -1 9 1 13.19 9.82 0.76 o 0 9 1 75.31 86.01 2.15 o 1 9 1 196.15 199.24 3.78 o 2 9 1 4.29 4.38 0.82 o 3 9 1 0.25 0.74 0.78 o 4 9 1 11.56 12.08 0.93 o 5 9 1 0.98 1.19 0.81 o 6 9 1 0.00 1.12 1.44 o -6 10 1 4.11 4.40 1.08 o -5 10 1 1.01 0.52 0.97 o -4 10 1 19.94 15.46 0.85 o -3 10 1 159.05 145.57 2.22 o -2 10 1 1.67 4.78 0.85 o -1 10 1 17.55 16.85 0.98 o 0 10 1 163.38 174.28 3.43 o 1 10 1 87.71 85.50 2.16 o 2 10 1 3.96 1.39 0.81 o 3 10 1 201.38 200.81 3.23 o 4 10 1 30.65 28.32 1.14 o 5 10 1 12.63 10.99 1.00 o -5 11 1 2.17 2.88 0.75 o -4 11 1 0.67 0.88 0.70 o -3 11 1 21.59 19.69 1.05 o -2 11 1 162.37 159.33 2.73 o -1 11 1 25.57 27.01 1.12 o 0 11 1 4.79 2.77 1.04 o 1 11 1 11.24 9.64 1.13 o 2 11 1 0.10 0.19 0.97 o 3 11 1 12.32 12.55 0.95 o 4 11 1 0.13 0.11 0.78 o 5 11 1 1.56 1.15 1.03 o -4 12 1 6.90 7.73 0.92 o -3 12 1 4.83 1.65 0.89 o -2 12 1 18.57 19.20 1.04 o -1 12 1 90.61 76.33 2.06 o 0 12 1 0.06 0.86 1.44 o 1 12 1 19.06 17.08 1.24 o 2 12 1 43.24 49.07 1.68 o 3 12 1 4.39 5.23 1.07 o 4 12 1 2.90 2.75 0.86 o -3 13 1 0.02 0.65 0.82 o -2 13 1 1.39 2.27 0.84 o -1 13 1 8.63 5.39 1.11 o 0 13 1 29.89 28.51 1.41 o 1 13 1 21.99 15.69 1.24 o 2 13 1 2.48 2.08 1.07 o 3 13 1 7.07 8.94 1.17 o 0 14 1 16.77 16.36 1.26 o -8 0 2 23.69 29.82 2.13 o -6 0 2 71.23 59.95 1.84 o -4 0 2 208.23 223.64 4.24 o -2 0 2 1629.96 1443.70 22.70 o 0 0 2 45.18 44.14 1.48 o 2 0 2 928.28 1023.45 16.73 o 4 0 2 1186.01 1206.46 25.93 o 6 0 2 164.58 176.09 4.89 o -8 1 2 16.86 16.74 1.31 o -7 1 2 55.83 64.20 3.88 o -6 1 2 27.99 31.39 1.20 o -5 1 2 312.74 312.83 3.97 o -4 1 2 21.14 18.14 0.92 o -3 1 2 1578.01 1627.02 18.03 o -2 1 2 288.43 251.81 4.25 o -1 1 2 4348.78 4074.29 44.25 o 0 1 2 3834.30 3954.18 38.99 o 1 1 2 1907.23 1967.16 25.71 o 2 1 2 396.51 389.04 4.31 o 3 1 2 42.83 35.57 0.98 o 4 1 2 296.41 322.81 4.67 o 5 1 2 2.39 0.99 0.92 o 6 1 2 96.58 103.84 2.42 o 7 1 2 10.02 9.97 0.90 o 8 1 2 3.04 3.37 1.06 o -8 2 2 0.46 1.49 1.04 o -7 2 2 0.28 1.05 0.83 o -6 2 2 120.18 129.23 2.02 o -5 2 2 34.82 37.53 1.03 o -4 2 2 571.46 481.19 5.76 o -3 2 2 82.33 82.41 1.47 o -2 2 2 258.46 313.32 3.57 o -1 2 2 21.32 21.78 0.73 o 0 2 2 27.10 28.71 0.80 o 1 2 2 649.77 610.65 6.46 o 2 2 2 2518.51 2652.71 29.20 o 3 2 2 2.84 5.80 0.77 o 4 2 2 0.52 1.78 0.75 o 5 2 2 25.23 28.57 1.31 o 6 2 2 58.00 57.98 1.75 o 7 2 2 6.10 4.81 1.04 o -8 3 2 31.78 33.01 1.54 o -7 3 2 90.44 91.08 2.96 o -6 3 2 18.29 17.25 0.75 o -5 3 2 269.57 272.86 3.21 o -4 3 2 1.24 4.67 0.61 o -3 3 2 749.22 716.73 7.51 o -2 3 2 2141.91 2029.84 20.28 o -1 3 2 691.27 744.48 7.77 o 0 3 2 546.21 572.49 6.09 o 1 3 2 673.96 650.55 6.86 o 2 3 2 55.01 61.82 1.26 o 3 3 2 856.85 840.77 11.02 o 4 3 2 45.87 54.65 1.78 o 5 3 2 2.62 2.16 0.95 o 6 3 2 128.57 136.87 3.50 o 7 3 2 35.39 40.27 1.54 o -8 4 2 10.51 12.49 1.22 o -7 4 2 7.12 7.80 0.90 o -6 4 2 48.51 36.03 1.04 o -5 4 2 0.13 0.40 0.65 o -4 4 2 511.18 539.77 5.80 o -3 4 2 74.85 70.95 1.23 o -2 4 2 367.12 342.77 3.99 o -1 4 2 34.11 27.15 0.79 o 0 4 2 1553.64 1517.90 15.30 o 1 4 2 235.65 255.14 6.53 o 2 4 2 12.00 11.83 0.73 o 3 4 2 1.71 13.39 8.59 o 4 4 2 610.26 647.83 8.67 o 5 4 2 71.71 74.78 1.99 o 6 4 2 158.65 155.52 3.77 o 7 4 2 5.11 5.61 1.85 o -7 5 2 2.22 4.16 0.86 o -6 5 2 73.27 80.76 1.78 o -5 5 2 190.17 180.42 2.67 o -4 5 2 128.67 124.25 1.96 o -3 5 2 202.18 202.91 2.92 o -2 5 2 448.15 429.43 4.71 o -1 5 2 323.56 317.86 3.63 o 0 5 2 726.80 719.44 7.53 o 1 5 2 836.33 828.69 10.79 o 2 5 2 10.47 11.04 0.73 o 3 5 2 0.44 2.25 0.76 o 4 5 2 92.63 88.67 1.83 o 5 5 2 19.63 15.84 1.18 o 6 5 2 1.41 0.79 1.37 o 7 5 2 4.91 4.63 1.08 o -7 6 2 2.38 3.35 1.04 o -6 6 2 110.85 121.48 2.31 o -5 6 2 49.13 46.94 1.15 o -4 6 2 259.05 243.11 3.25 o -3 6 2 21.54 20.23 0.84 o -2 6 2 0.27 0.26 0.56 o -1 6 2 372.51 362.27 4.93 o 0 6 2 10.35 8.26 0.70 o 1 6 2 10.52 14.30 0.88 o 2 6 2 1199.75 1234.19 13.91 o 3 6 2 0.03 0.37 0.74 o 4 6 2 272.67 265.26 3.98 o 5 6 2 48.90 52.25 1.68 o 6 6 2 105.06 111.32 2.55 o 7 6 2 0.04 1.42 1.50 o -7 7 2 54.87 51.61 1.46 o -6 7 2 23.68 20.72 1.06 o -5 7 2 0.47 1.04 0.69 o -4 7 2 3.88 3.34 0.69 o -3 7 2 141.47 136.67 2.10 o -2 7 2 372.80 391.05 4.90 o -1 7 2 471.84 463.70 10.28 o 0 7 2 149.82 144.04 2.17 o 1 7 2 0.48 2.53 0.76 o 2 7 2 9.57 9.68 0.87 o 3 7 2 129.23 116.97 2.67 o 4 7 2 0.20 0.81 0.77 o 5 7 2 7.62 4.44 1.04 o 6 7 2 11.67 12.67 1.18 o -6 8 2 1.01 0.81 0.81 o -5 8 2 2.71 3.09 0.73 o -4 8 2 121.23 135.64 2.11 o -3 8 2 268.78 270.50 3.55 o -2 8 2 115.34 105.59 1.77 o -1 8 2 0.61 0.92 0.67 o 0 8 2 373.31 386.04 4.78 o 1 8 2 54.64 52.63 1.65 o 2 8 2 92.20 92.39 2.23 o 3 8 2 157.80 169.18 2.82 o 4 8 2 240.42 256.83 4.24 o 5 8 2 8.67 7.81 1.09 o 6 8 2 60.71 64.70 1.90 o -6 9 2 12.82 16.09 1.02 o -5 9 2 129.13 130.70 2.07 o -4 9 2 0.30 1.13 0.98 o -3 9 2 40.07 39.68 1.08 o -2 9 2 89.94 94.08 1.65 o -1 9 2 0.06 1.67 0.80 o 0 9 2 40.45 45.78 2.91 o 1 9 2 287.12 266.05 4.82 o 2 9 2 15.92 13.07 1.12 o 3 9 2 13.67 9.08 0.89 o 4 9 2 14.56 15.04 0.97 o 5 9 2 2.36 1.15 0.97 o 6 9 2 0.20 0.97 1.06 o -5 10 2 8.57 8.55 0.94 o -4 10 2 24.95 24.74 0.94 o -3 10 2 18.65 27.80 0.97 o -2 10 2 4.15 4.00 0.84 o -1 10 2 187.46 192.91 3.12 o 0 10 2 44.90 42.74 1.55 o 1 10 2 130.32 144.63 3.01 o 2 10 2 208.11 225.96 4.20 o 3 10 2 19.84 20.30 1.27 o 4 10 2 25.12 25.77 1.10 o 5 10 2 28.48 33.18 1.47 o -5 11 2 0.76 0.58 1.02 o -4 11 2 0.77 0.99 0.71 o -3 11 2 64.03 61.79 1.54 o -2 11 2 1.19 1.93 0.85 o -1 11 2 165.87 173.39 2.90 o 0 11 2 60.84 66.39 1.90 o 2 11 2 1.72 2.50 1.04 o 3 11 2 20.74 14.78 1.21 o 4 11 2 1.48 1.15 1.01 o -4 12 2 4.23 4.13 0.92 o -3 12 2 51.95 55.40 1.48 o -2 12 2 27.97 32.47 1.19 o -1 12 2 3.01 1.78 0.84 o 0 12 2 3.28 2.51 1.03 o 1 12 2 38.26 42.48 1.64 o 2 12 2 0.14 0.73 1.01 o 3 12 2 56.82 63.62 1.90 o -3 13 2 23.81 26.77 1.14 o -2 13 2 0.21 0.14 0.82 o -1 13 2 14.36 14.16 1.24 o 0 13 2 9.16 11.67 1.18 o 1 13 2 54.72 57.50 1.82 o 2 13 2 7.26 9.25 1.15 o -7 0 3 0.23 0.75 1.42 o -5 0 3 46.43 39.80 1.99 o -3 0 3 339.86 331.53 5.86 o -1 0 3 7408.56 6796.66 154.57 o 1 0 3 20.78 27.81 1.02 o 3 0 3 1431.39 1456.90 19.17 o 5 0 3 1469.22 1364.81 29.20 o 7 0 3 20.64 21.49 1.82 o -8 1 3 36.51 40.97 1.69 o -7 1 3 19.60 29.73 1.99 o -6 1 3 206.96 217.13 4.39 o -5 1 3 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