#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2100368.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_2100368_Fobs loop_ _publ_author_name 'Britton, Doyle' _publ_section_title ; 3,5-Dihalo-4-hydroxybenzonitriles: isostructures, polymorphs and solvates ; _journal_coeditor_code DE5020 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 109 _journal_page_last 117 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.000 _cell_angle_gamma 90.000 _cell_length_a 4.5522 _cell_length_b 15.0670 _cell_length_c 13.6360 _exptl_crystal_F_000 488.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file de5020MCl-Xysup4.hkl _[local]_cod_data_source_block MCl-Xy #BEGIN Tags that were not found in dictionaries: _shelx_title 'MCl-Xy in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 201.33 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 2928.95 2763.54 39.24 o 4 0 0 105.15 97.57 10.88 o 1 1 0 856.58 826.64 10.08 o 2 1 0 1137.40 1132.36 13.85 o 3 1 0 30.47 33.43 5.26 o 4 1 0 243.49 254.55 11.54 o 5 1 0 64.70 101.53 18.15 o 0 2 0 1772.06 1653.70 22.05 o 1 2 0 49.75 60.92 3.86 o 2 2 0 53.68 37.83 3.55 o 3 2 0 1233.75 1155.22 16.06 o 4 2 0 12.43 22.60 9.97 o 5 2 0 43.37 54.96 24.53 o 1 3 0 7609.19 7557.67 66.30 o 2 3 0 22.60 32.92 3.55 o 3 3 0 1504.91 1431.36 18.54 o 4 3 0 0.13 4.11 8.73 o 5 3 0 9.14 27.04 14.40 o 0 4 0 3974.90 4022.96 51.80 o 1 4 0 562.40 531.34 7.41 o 2 4 0 132.66 127.77 4.63 o 3 4 0 304.74 283.04 7.93 o 4 4 0 16.70 28.68 9.66 o 5 4 0 96.29 127.31 15.65 o 1 5 0 1678.22 1638.67 17.55 o 2 5 0 867.68 903.11 12.37 o 3 5 0 417.14 397.20 9.18 o 4 5 0 47.86 50.92 13.46 o 5 5 0 8.15 23.83 15.23 o 0 6 0 6847.72 6789.99 86.27 o 1 6 0 853.49 927.82 11.85 o 2 6 0 1464.44 1401.59 17.20 o 3 6 0 198.92 193.91 8.20 o 4 6 0 313.88 301.42 15.35 o 5 6 0 37.66 55.18 15.95 o 1 7 0 143.25 169.54 5.03 o 2 7 0 69.28 82.67 5.13 o 3 7 0 79.80 87.07 9.74 o 4 7 0 74.23 95.97 12.87 o 0 8 0 7256.23 7725.11 99.47 o 1 8 0 52.62 67.37 4.57 o 2 8 0 301.70 280.76 7.34 o 3 8 0 491.69 481.18 15.54 o 4 8 0 0.08 40.40 12.52 o 1 9 0 720.38 683.33 11.16 o 2 9 0 142.32 144.73 7.39 o 3 9 0 160.22 154.27 11.98 o 4 9 0 103.68 135.36 17.10 o 0 10 0 146.68 160.63 8.82 o 1 10 0 0.25 6.71 5.44 o 2 10 0 52.67 54.13 7.33 o 3 10 0 4.07 3.85 11.64 o 4 10 0 2.14 7.39 13.15 o 1 11 0 2594.12 2443.56 28.15 o 2 11 0 238.82 226.15 11.78 o 3 11 0 570.30 550.79 21.45 o 4 11 0 95.10 105.55 14.73 o 0 12 0 1205.78 1239.69 25.37 o 1 12 0 81.74 78.69 8.69 o 2 12 0 287.16 283.57 14.77 o 3 12 0 136.14 145.84 14.27 o 1 13 0 139.71 130.00 11.16 o 2 13 0 122.97 123.72 21.05 o 3 13 0 20.37 23.66 15.41 o 0 14 0 941.07 951.16 23.46 o 1 14 0 88.28 96.95 9.41 o 2 14 0 450.05 439.59 19.06 o 3 14 0 80.68 137.12 23.37 o 1 15 0 205.86 202.56 12.66 o 2 15 0 226.14 236.65 15.61 o 0 16 0 1.47 8.63 17.54 o 1 16 0 4.30 46.44 13.52 o 2 16 0 21.35 26.38 13.94 o 1 17 0 442.84 490.81 22.23 o -5 0 1 87.65 107.99 20.33 o -3 0 1 18.92 37.35 6.76 o -1 0 1 412.39 378.16 8.42 o 1 0 1 1435.57 1448.30 23.35 o 3 0 1 709.32 735.33 17.53 o 5 0 1 59.67 116.17 22.62 o -5 1 1 5.87 65.43 30.19 o -4 1 1 81.40 98.08 7.48 o -3 1 1 382.67 391.15 8.67 o -2 1 1 99.63 116.18 4.26 o -1 1 1 4483.69 4258.07 38.15 o 0 1 1 625.84 610.21 6.34 o 1 1 1 1939.74 1910.52 18.74 o 2 1 1 3780.83 3908.26 37.57 o 3 1 1 22.13 31.57 5.22 o 4 1 1 683.03 689.07 14.75 o 5 1 1 197.30 205.00 26.50 o -5 2 1 1.53 16.19 16.06 o -4 2 1 10.35 21.81 7.42 o -3 2 1 48.89 56.14 5.16 o -2 2 1 1241.84 1163.16 14.13 o -1 2 1 1873.89 1776.66 17.58 o 0 2 1 33.47 43.82 2.39 o 1 2 1 1047.47 961.79 12.49 o 2 2 1 1414.31 1418.35 16.54 o 3 2 1 157.78 138.90 6.32 o 4 2 1 11.67 22.44 14.99 o 5 2 1 379.37 376.23 19.80 o -5 3 1 23.68 27.54 15.49 o -4 3 1 225.56 224.40 13.14 o -3 3 1 2.17 1.37 4.87 o -2 3 1 799.06 772.25 10.74 o -1 3 1 2691.80 2664.42 33.39 o 0 3 1 495.35 487.82 6.22 o 1 3 1 15.25 20.03 2.11 o 2 3 1 385.26 381.92 7.16 o 3 3 1 15.17 22.94 5.08 o 4 3 1 13.17 23.75 8.30 o 5 3 1 0.01 14.45 14.46 o -5 4 1 400.51 394.35 19.76 o -4 4 1 50.47 52.63 10.53 o -3 4 1 191.21 182.51 6.99 o -2 4 1 82.22 66.83 4.51 o -1 4 1 40.47 47.88 2.68 o 0 4 1 587.40 627.22 8.02 o 1 4 1 5940.08 6004.55 69.84 o 2 4 1 463.31 438.48 7.79 o 3 4 1 1086.06 1077.95 15.65 o 4 4 1 57.29 58.16 9.31 o 5 4 1 64.18 90.27 27.71 o -5 5 1 55.72 82.91 28.88 o -4 5 1 149.27 176.40 15.09 o -3 5 1 170.42 173.32 6.94 o -2 5 1 769.07 771.57 11.06 o -1 5 1 4431.75 4426.97 41.00 o 0 5 1 65.17 96.49 4.23 o 1 5 1 937.78 866.87 10.76 o 2 5 1 1761.05 1822.20 20.59 o 3 5 1 131.38 132.30 8.38 o 4 5 1 1149.52 1123.44 24.85 o 5 5 1 11.36 9.57 15.85 o -5 6 1 123.00 130.46 16.66 o -4 6 1 137.22 131.74 11.93 o -3 6 1 377.51 365.80 10.71 o -2 6 1 1257.26 1286.92 16.00 o -1 6 1 3563.20 3729.84 35.77 o 0 6 1 259.19 235.97 5.40 o 1 6 1 158.95 173.61 6.55 o 2 6 1 584.06 617.63 9.97 o 3 6 1 138.78 144.42 8.62 o 4 6 1 134.67 113.47 12.36 o -4 7 1 847.13 818.49 32.00 o -3 7 1 96.46 100.46 8.96 o -2 7 1 31.16 41.15 4.50 o -1 7 1 928.99 934.20 12.48 o 0 7 1 450.01 452.32 7.85 o 1 7 1 635.74 696.20 10.23 o 2 7 1 1076.54 1005.86 15.76 o 3 7 1 284.62 277.17 10.65 o 4 7 1 218.11 254.56 16.06 o -4 8 1 1.58 13.64 11.53 o -3 8 1 19.59 14.05 8.08 o -2 8 1 1184.46 1191.80 15.92 o -1 8 1 135.71 112.71 5.00 o 0 8 1 2.36 7.69 3.62 o 1 8 1 1641.90 1714.73 19.86 o 2 8 1 292.31 285.22 8.53 o 3 8 1 226.06 199.90 11.75 o 4 8 1 35.05 44.62 13.21 o -4 9 1 317.98 300.62 16.85 o -3 9 1 53.42 46.52 12.47 o -2 9 1 310.64 315.63 8.90 o -1 9 1 458.77 478.70 13.04 o 0 9 1 462.48 500.90 9.19 o 1 9 1 902.43 857.30 12.70 o 2 9 1 283.41 279.63 11.54 o 3 9 1 0.44 -0.65 12.12 o 4 9 1 9.87 22.57 13.15 o -4 10 1 46.07 52.58 13.49 o -3 10 1 106.15 114.30 11.85 o -2 10 1 15.41 14.98 7.78 o -1 10 1 33.92 35.80 5.97 o 0 10 1 5.76 9.35 4.39 o 1 10 1 991.38 963.10 14.27 o 2 10 1 8.72 11.02 6.86 o 3 10 1 246.08 250.62 14.45 o 4 10 1 5.54 -2.27 15.57 o -4 11 1 2.56 41.21 13.95 o -3 11 1 2.87 4.86 10.62 o -2 11 1 61.74 62.60 9.15 o -1 11 1 1.11 11.96 5.70 o 0 11 1 160.10 158.68 6.64 o 1 11 1 827.05 837.35 15.37 o 2 11 1 483.70 454.65 14.76 o 3 11 1 21.72 41.99 11.48 o 4 11 1 8.09 11.16 14.03 o -4 12 1 5.14 36.52 15.32 o -3 12 1 10.83 22.60 11.60 o -2 12 1 689.04 621.86 17.40 o -1 12 1 1130.66 1175.12 18.65 o 0 12 1 1263.70 1294.59 18.34 o 1 12 1 451.47 444.17 11.49 o 2 12 1 359.13 345.28 13.53 o 3 12 1 85.81 106.84 13.77 o -3 13 1 8.90 -0.02 15.01 o -2 13 1 26.70 30.13 11.50 o -1 13 1 1.07 6.53 7.46 o 0 13 1 55.00 66.30 6.83 o 1 13 1 261.83 237.50 9.74 o 2 13 1 177.82 220.43 23.10 o 3 13 1 1.40 17.50 15.62 o -3 14 1 31.66 3.83 14.18 o -2 14 1 6.44 24.68 11.12 o -1 14 1 39.11 32.78 9.46 o 0 14 1 20.20 40.11 8.63 o 1 14 1 21.51 16.68 9.08 o 2 14 1 59.09 74.69 23.78 o 3 14 1 9.80 9.76 13.95 o -2 15 1 30.00 11.12 13.23 o -1 15 1 386.49 373.61 15.50 o 0 15 1 161.59 162.18 11.03 o 1 15 1 156.81 192.93 16.58 o 2 15 1 255.88 270.78 17.24 o -2 16 1 26.09 13.83 16.26 o -1 16 1 20.46 30.88 13.89 o 0 16 1 4.44 37.95 17.46 o 1 16 1 733.19 734.25 22.79 o 2 16 1 9.19 48.58 15.17 o -1 17 1 2.20 41.62 17.63 o 0 17 1 234.19 245.37 20.59 o 1 17 1 3.21 32.29 22.03 o -4 0 2 452.82 463.47 15.68 o -2 0 2 2261.40 2257.99 33.05 o 0 0 2 246.29 227.21 4.60 o 2 0 2 25.34 34.06 9.18 o 4 0 2 0.52 15.55 11.82 o -5 1 2 57.16 100.20 28.59 o -4 1 2 14.55 12.98 7.54 o -3 1 2 17.63 22.10 4.77 o -2 1 2 264.57 272.36 5.82 o -1 1 2 611.53 617.74 7.69 o 0 1 2 2814.96 2702.64 24.58 o 1 1 2 717.17 741.57 11.95 o 2 1 2 64.34 82.08 4.20 o 3 1 2 655.09 679.49 11.88 o 4 1 2 47.14 44.75 11.42 o 5 1 2 12.90 28.30 17.10 o -5 2 2 22.68 28.70 13.88 o -4 2 2 54.98 57.12 9.71 o -3 2 2 506.11 489.75 9.69 o -2 2 2 62.14 64.00 4.43 o -1 2 2 713.68 719.78 9.52 o 0 2 2 665.39 665.35 7.54 o 1 2 2 14.17 21.66 2.47 o 2 2 2 4.84 9.57 3.33 o 3 2 2 288.67 277.06 7.88 o 4 2 2 10.34 28.61 8.77 o 5 2 2 164.02 172.81 20.81 o -5 3 2 0.46 34.57 18.48 o -4 3 2 78.83 90.11 8.85 o -3 3 2 364.74 358.15 8.45 o -2 3 2 185.00 182.50 5.03 o -1 3 2 1275.28 1270.79 19.55 o 0 3 2 127.03 141.44 3.32 o 1 3 2 329.53 312.37 7.02 o 2 3 2 128.60 146.01 4.87 o 3 3 2 8.00 11.67 5.59 o 4 3 2 9.81 20.38 8.95 o 5 3 2 65.77 83.66 19.08 o -5 4 2 17.85 39.32 14.37 o -4 4 2 9.39 14.15 7.85 o -3 4 2 303.16 300.93 8.06 o -2 4 2 292.41 304.01 7.65 o -1 4 2 121.49 114.10 3.86 o 0 4 2 6971.94 7122.53 62.71 o 1 4 2 1.64 6.82 2.82 o 2 4 2 468.82 445.59 9.09 o 3 4 2 132.48 129.79 8.63 o 4 4 2 1191.03 1188.53 32.90 o 5 4 2 28.40 1.59 16.06 o -5 5 2 481.87 464.13 23.38 o -4 5 2 94.91 104.23 10.17 o -3 5 2 160.11 160.36 7.19 o -2 5 2 431.77 399.60 9.59 o -1 5 2 2.32 4.39 2.42 o 0 5 2 1368.45 1417.31 15.46 o 1 5 2 605.06 686.48 9.88 o 2 5 2 537.94 539.91 9.02 o 3 5 2 35.61 61.49 7.53 o 4 5 2 104.32 113.74 10.87 o 5 5 2 37.23 57.86 18.23 o -5 6 2 26.19 35.82 21.47 o -4 6 2 396.52 397.47 16.99 o -3 6 2 231.75 205.70 8.84 o -2 6 2 156.70 164.86 5.25 o -1 6 2 2.81 9.89 2.81 o 0 6 2 3979.84 4032.79 40.27 o 1 6 2 458.84 478.46 9.00 o 2 6 2 553.16 548.18 10.96 o 3 6 2 6.30 4.20 7.46 o 4 6 2 133.93 134.39 12.63 o -4 7 2 364.40 320.48 15.42 o -3 7 2 27.10 30.98 6.60 o -2 7 2 933.12 945.27 14.67 o -1 7 2 0.10 4.63 3.30 o 0 7 2 6.36 10.37 3.85 o 1 7 2 2138.86 2186.82 23.43 o 2 7 2 4.83 14.05 6.28 o 3 7 2 2158.33 2119.47 37.42 o 4 7 2 60.74 49.05 11.87 o -4 8 2 50.92 69.39 12.25 o -3 8 2 62.94 71.71 10.73 o -2 8 2 1029.22 1030.24 15.84 o -1 8 2 36.20 44.53 4.67 o 0 8 2 183.33 215.02 6.01 o 1 8 2 24.24 32.32 4.12 o 2 8 2 93.39 93.00 9.35 o 3 8 2 1350.54 1280.73 23.27 o 4 8 2 25.93 56.08 13.52 o -4 9 2 24.43 28.38 12.59 o -3 9 2 194.08 184.79 11.20 o -2 9 2 202.02 178.04 8.26 o -1 9 2 757.69 784.95 12.11 o 0 9 2 32.91 32.99 4.27 o 1 9 2 239.78 240.77 6.67 o 2 9 2 0.16 2.99 7.23 o 3 9 2 65.54 72.83 10.22 o 4 9 2 12.90 7.12 13.82 o -4 10 2 0.85 21.24 12.98 o -3 10 2 56.33 58.67 10.56 o -2 10 2 9.53 14.91 6.90 o -1 10 2 0.02 5.29 4.70 o 0 10 2 1207.31 1171.07 16.22 o 1 10 2 1.60 16.12 5.47 o 2 10 2 273.91 277.35 10.84 o 3 10 2 130.33 124.91 11.55 o 4 10 2 78.89 123.63 28.41 o -4 11 2 4.79 11.65 14.27 o -3 11 2 315.81 284.25 15.31 o -2 11 2 94.07 121.12 16.23 o -1 11 2 532.57 544.99 11.74 o 0 11 2 255.80 243.74 9.39 o 1 11 2 23.35 37.44 6.92 o 2 11 2 358.14 358.62 12.21 o 3 11 2 38.59 61.17 14.04 o 4 11 2 20.27 32.19 14.96 o -4 12 2 58.03 82.02 16.14 o -3 12 2 139.51 145.86 13.90 o -2 12 2 654.76 624.18 17.58 o -1 12 2 244.63 272.82 11.87 o 0 12 2 435.66 446.64 13.66 o 1 12 2 297.02 281.19 9.97 o 2 12 2 21.24 38.43 10.82 o 3 12 2 1.00 4.42 12.60 o -3 13 2 39.44 36.71 13.15 o -2 13 2 140.68 120.51 11.33 o -1 13 2 240.82 239.15 14.16 o 0 13 2 32.09 47.25 7.35 o 1 13 2 110.47 104.03 9.61 o 2 13 2 27.87 26.31 10.55 o 3 13 2 131.94 145.60 17.82 o -3 14 2 0.70 8.65 13.84 o -2 14 2 3.52 29.68 11.96 o -1 14 2 2.30 28.94 11.77 o 0 14 2 117.04 129.08 9.00 o 1 14 2 52.98 93.96 9.50 o 2 14 2 50.05 40.86 11.44 o 3 14 2 224.37 199.72 17.21 o -2 15 2 208.87 195.49 17.64 o -1 15 2 85.69 72.97 12.71 o 0 15 2 69.15 73.57 10.01 o 1 15 2 0.00 25.22 10.49 o 2 15 2 1.15 16.67 15.70 o -2 16 2 140.39 112.08 15.48 o -1 16 2 8.40 29.72 12.72 o 0 16 2 167.55 183.92 13.31 o 1 16 2 6.07 49.19 20.56 o 2 16 2 87.58 70.30 16.19 o -1 17 2 336.12 356.25 30.82 o 0 17 2 0.04 7.72 15.55 o 1 17 2 73.06 108.82 19.01 o -5 0 3 227.93 238.06 22.75 o -3 0 3 2702.96 2648.31 44.77 o -1 0 3 40535.57 42436.75 2076.70 o 1 0 3 129.87 155.77 5.51 o 3 0 3 51.02 51.61 8.19 o 5 0 3 43.30 11.05 34.33 o -5 1 3 19.63 30.53 12.86 o -4 1 3 0.11 10.09 7.47 o -3 1 3 17.22 21.53 4.74 o -2 1 3 493.11 471.51 7.84 o -1 1 3 10113.87 10158.55 135.19 o 0 1 3 2944.65 2874.50 26.53 o 1 1 3 3742.40 4045.94 37.49 o 2 1 3 156.13 128.51 7.21 o 3 1 3 234.97 225.60 7.68 o 4 1 3 261.23 271.78 13.51 o 5 1 3 7.85 7.90 17.55 o -5 2 3 0.21 14.48 11.92 o -4 2 3 55.61 64.22 8.27 o -3 2 3 138.04 132.45 6.05 o -2 2 3 494.99 475.45 7.81 o -1 2 3 2794.18 2841.58 29.16 o 0 2 3 2940.16 2981.70 27.65 o 1 2 3 1341.07 1396.51 17.56 o 2 2 3 3115.90 3142.58 34.69 o 3 2 3 246.77 229.74 8.45 o 4 2 3 0.95 -3.80 10.01 o 5 2 3 2.71 -11.29 15.19 o -5 3 3 4.90 19.17 13.62 o -4 3 3 789.30 794.79 18.55 o -3 3 3 20.16 27.03 5.84 o -2 3 3 1492.20 1372.09 17.23 o -1 3 3 1349.56 1430.60 18.40 o 0 3 3 4808.50 4837.71 43.51 o 1 3 3 0.10 5.66 3.32 o 2 3 3 10.58 16.44 3.51 o 3 3 3 18.41 25.29 8.49 o 4 3 3 616.94 611.72 24.66 o 5 3 3 0.35 9.78 18.67 o -5 4 3 14.11 16.73 13.67 o -4 4 3 0.05 15.66 7.85 o -3 4 3 220.81 210.57 7.71 o -2 4 3 880.07 863.00 12.88 o -1 4 3 247.51 242.63 6.32 o 0 4 3 286.65 290.32 5.18 o 1 4 3 1959.17 2046.77 25.78 o 2 4 3 991.85 1035.54 15.08 o 3 4 3 388.49 408.54 12.20 o 4 4 3 51.69 52.67 9.94 o -5 5 3 14.63 15.14 13.89 o -4 5 3 170.63 194.14 10.09 o -3 5 3 19.32 28.14 6.04 o -2 5 3 1007.24 972.64 14.18 o -1 5 3 491.55 458.86 7.89 o 0 5 3 1087.94 1114.86 13.93 o 1 5 3 2626.86 2703.69 29.93 o 2 5 3 294.29 309.55 9.74 o 3 5 3 71.62 82.59 9.35 o 4 5 3 28.58 32.94 10.41 o -5 6 3 176.04 246.67 19.48 o -4 6 3 5.36 17.82 9.43 o -3 6 3 1244.51 1198.67 20.40 o -2 6 3 15.04 35.28 4.57 o -1 6 3 1126.74 1029.71 12.68 o 0 6 3 425.41 433.93 7.31 o 1 6 3 168.58 141.85 8.09 o 2 6 3 351.14 363.27 10.48 o 3 6 3 169.95 166.86 9.92 o 4 6 3 71.69 70.64 11.39 o -4 7 3 0.04 13.13 10.71 o -3 7 3 0.00 6.20 7.39 o -2 7 3 6.71 7.58 5.29 o -1 7 3 95.73 99.63 4.33 o 0 7 3 2356.21 2500.47 26.13 o 1 7 3 139.05 159.41 6.07 o 2 7 3 589.03 612.76 15.26 o 3 7 3 55.42 66.23 9.17 o 4 7 3 235.98 227.22 14.67 o -4 8 3 52.99 54.05 12.00 o -3 8 3 177.92 183.59 9.28 o -2 8 3 213.66 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