#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/65/2016506.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_2016506_Fobs loop_ _publ_author_name 'Britton, Doyle' _publ_section_title ; 3,4,6-Trichloro-5-cyano-2-hydroxybenzamide ; _journal_coeditor_code LN3085 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o109 _journal_page_last o110 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 109.196 _cell_angle_beta 94.937 _cell_angle_gamma 104.076 _cell_length_a 6.3020 _cell_length_b 9.0437 _cell_length_c 9.3822 _exptl_crystal_F_000 264.00 _reflns_d_resolution_high 0.7707 _[local]_cod_data_source_file ln3085Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'new in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 173.39 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 1 0 0 1675.03 1609.44 19.15 o 2 0 0 188.24 185.67 2.29 o 3 0 0 9.97 11.37 0.45 o 4 0 0 630.85 602.60 6.49 o 5 0 0 191.47 187.06 2.92 o 6 0 0 159.65 160.83 3.89 o 7 0 0 0.17 0.95 0.74 o -7 1 0 30.57 28.98 1.34 o -6 1 0 225.65 226.86 4.39 o -5 1 0 51.03 46.65 1.14 o -4 1 0 30.18 21.91 0.54 o -3 1 0 1827.38 1899.68 21.03 o -2 1 0 4994.19 4972.13 50.24 o -1 1 0 161.87 160.09 2.04 o 0 1 0 722.80 741.57 7.87 o 1 1 0 53.39 57.80 0.90 o 2 1 0 18.47 19.30 0.47 o 3 1 0 208.66 194.32 2.31 o 4 1 0 192.15 192.13 3.19 o 5 1 0 27.77 27.89 0.98 o 6 1 0 228.29 226.14 3.59 o 7 1 0 4.50 5.74 1.30 o -8 2 0 61.40 62.40 2.92 o -7 2 0 687.86 686.31 11.35 o 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902.97 1002.28 10.31 o 1 4 0 1725.61 1726.61 17.59 o 2 4 0 131.19 131.84 1.71 o 3 4 0 4.67 2.89 0.55 o 4 4 0 386.31 373.84 10.17 o 5 4 0 0.21 0.42 0.58 o 6 4 0 1.25 1.79 1.13 o -7 5 0 63.20 65.93 2.09 o -6 5 0 133.73 135.36 7.90 o -5 5 0 853.44 825.13 13.71 o -4 5 0 1214.65 1200.46 14.56 o -3 5 0 969.57 947.84 11.52 o -2 5 0 30.43 33.61 0.62 o -1 5 0 219.89 226.79 2.61 o 0 5 0 436.45 424.14 4.67 o 1 5 0 93.21 98.83 1.65 o 2 5 0 11.90 11.02 1.53 o 3 5 0 4.16 3.47 0.85 o 4 5 0 16.17 17.89 1.07 o 5 5 0 32.93 28.55 1.41 o -7 6 0 8.78 8.04 1.00 o -6 6 0 44.76 45.31 1.19 o -5 6 0 13.85 14.51 1.05 o -4 6 0 94.45 93.83 1.71 o -3 6 0 13.80 14.29 0.54 o -2 6 0 90.70 86.27 1.47 o -1 6 0 222.63 219.31 2.60 o 0 6 0 3.40 3.57 0.33 o 1 6 0 363.14 359.34 7.16 o 2 6 0 816.71 804.01 10.04 o 3 6 0 35.17 35.45 1.37 o 4 6 0 687.83 684.05 11.21 o 5 6 0 106.29 106.03 2.89 o -7 7 0 147.15 150.01 3.58 o -6 7 0 74.03 74.06 1.77 o -5 7 0 120.62 121.89 2.18 o -4 7 0 19.45 20.00 0.72 o -3 7 0 254.02 239.95 3.45 o 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115.35 116.72 3.03 o -5 -6 1 12.17 11.00 1.65 o -4 -6 1 6.73 5.86 0.82 o -3 -6 1 103.33 97.96 3.00 o -2 -6 1 267.29 259.32 3.70 o -1 -6 1 154.92 156.76 2.42 o 0 -6 1 8.28 10.35 0.46 o 1 -6 1 1522.46 1533.98 17.33 o 2 -6 1 570.35 560.79 6.01 o 3 -6 1 72.56 81.44 1.87 o 4 -6 1 248.16 252.15 3.60 o 5 -6 1 22.17 23.95 0.96 o 6 -6 1 31.01 30.18 1.91 o 7 -6 1 181.14 180.48 5.84 o -6 -5 1 98.30 94.79 3.93 o -5 -5 1 0.33 1.08 0.60 o -4 -5 1 44.42 43.47 1.73 o -3 -5 1 124.82 118.46 2.00 o -2 -5 1 406.13 403.44 5.27 o -1 -5 1 1515.00 1503.83 17.84 o 0 -5 1 939.60 973.91 12.80 o 1 -5 1 294.25 352.72 4.50 o 2 -5 1 312.38 282.78 3.17 o 3 -5 1 141.57 137.00 2.66 o 4 -5 1 343.90 337.30 4.55 o 5 -5 1 1067.18 1052.84 12.98 o 6 -5 1 21.07 19.76 1.05 o 7 -5 1 85.64 87.99 2.74 o -6 -4 1 70.65 75.96 2.70 o -5 -4 1 280.16 281.93 5.28 o -4 -4 1 244.46 247.51 4.60 o -3 -4 1 923.43 860.56 14.39 o -2 -4 1 4.92 9.79 0.49 o -1 -4 1 20.02 18.91 1.29 o 0 -4 1 137.47 151.75 2.11 o 1 -4 1 154.17 178.88 2.71 o 2 -4 1 0.70 0.94 0.15 o 3 -4 1 988.46 979.89 10.15 o 4 -4 1 74.23 67.38 1.27 o 5 -4 1 0.11 0.16 0.40 o 6 -4 1 117.33 115.54 2.85 o 7 -4 1 81.64 80.48 2.34 o -7 -3 1 126.62 129.06 4.72 o -5 -3 1 140.54 143.83 3.14 o -4 -3 1 64.05 64.30 1.34 o -3 -3 1 4.50 4.92 0.57 o -2 -3 1 19.66 22.58 0.72 o -1 -3 1 566.11 584.86 6.14 o 0 -3 1 26.77 25.84 0.69 o 1 -3 1 113.20 135.02 1.56 o 2 -3 1 309.71 310.16 3.78 o 3 -3 1 131.54 129.28 1.59 o 4 -3 1 948.31 952.91 12.73 o 5 -3 1 1180.79 1192.49 18.20 o 6 -3 1 9.59 8.66 1.81 o 7 -3 1 64.34 64.99 3.01 o -7 -2 1 5.41 3.87 0.93 o -6 -2 1 201.92 211.49 3.42 o -5 -2 1 109.86 112.30 2.05 o -4 -2 1 93.11 87.79 1.61 o -3 -2 1 53.26 49.94 0.84 o -2 -2 1 1263.72 1268.27 19.91 o -1 -2 1 1284.67 1260.00 14.19 o 0 -2 1 1062.78 1125.80 18.91 o 1 -2 1 1769.87 1803.38 18.31 o 2 -2 1 3745.86 3756.49 51.82 o 3 -2 1 774.61 719.31 7.51 o 4 -2 1 0.71 0.47 0.16 o 5 -2 1 33.88 32.04 1.72 o 6 -2 1 72.78 73.19 2.65 o 7 -2 1 42.99 39.34 1.55 o -7 -1 1 31.31 32.85 1.40 o -6 -1 1 200.12 199.88 3.23 o -5 -1 1 75.26 75.58 1.54 o -4 -1 1 32.77 31.74 0.84 o -3 -1 1 535.83 491.38 5.28 o -2 -1 1 6635.32 6111.89 73.36 o -1 -1 1 134.94 146.92 1.65 o 0 -1 1 52.03 55.89 1.09 o 1 -1 1 1124.71 1155.93 12.16 o 2 -1 1 1674.27 1653.04 30.60 o 3 -1 1 26.19 29.09 0.77 o 4 -1 1 372.50 363.77 4.81 o 5 -1 1 3.01 3.05 0.47 o 6 -1 1 148.26 143.61 2.54 o 7 -1 1 1.62 1.43 0.60 o -7 0 1 26.22 25.80 1.51 o -6 0 1 182.57 183.63 3.00 o -5 0 1 468.33 469.67 6.19 o -4 0 1 1828.00 1785.20 33.39 o -3 0 1 176.24 175.29 2.08 o -2 0 1 38.88 42.16 0.74 o -1 0 1 10.76 11.56 0.22 o 0 0 1 135.65 135.50 1.78 o 1 0 1 269.69 254.74 6.95 o 2 0 1 222.76 202.63 2.67 o 3 0 1 1.38 3.01 0.30 o 4 0 1 49.58 46.10 1.02 o 5 0 1 981.24 985.27 12.27 o 6 0 1 126.94 127.91 2.38 o 7 0 1 135.05 131.58 3.17 o -8 1 1 0.54 0.61 1.10 o -7 1 1 48.57 50.94 1.74 o -6 1 1 4.11 3.89 0.67 o -5 1 1 92.21 88.08 1.40 o -4 1 1 56.43 54.97 0.91 o -3 1 1 1127.90 1190.25 12.22 o -2 1 1 280.36 272.14 4.10 o -1 1 1 505.16 514.75 6.86 o 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5.40 5.32 0.44 o 2 6 1 35.75 34.32 2.11 o 3 6 1 47.52 49.96 1.71 o 4 6 1 18.62 16.82 2.15 o -7 7 1 6.06 3.59 1.10 o -6 7 1 151.76 148.36 2.63 o -5 7 1 481.09 491.64 6.63 o -4 7 1 28.19 27.20 0.83 o -3 7 1 198.93 189.42 2.88 o -2 7 1 69.31 66.56 2.03 o -1 7 1 3.38 4.73 0.54 o 0 7 1 2.18 1.71 0.35 o 1 7 1 106.04 109.56 1.99 o 2 7 1 162.94 150.63 3.33 o 3 7 1 4.98 5.35 0.78 o 4 7 1 36.78 38.23 1.71 o -6 8 1 8.16 6.50 0.70 o -5 8 1 0.01 -0.42 0.42 o -4 8 1 28.85 25.16 0.88 o -3 8 1 122.35 121.74 2.71 o -2 8 1 36.20 38.72 1.75 o -1 8 1 322.33 287.63 5.15 o 0 8 1 2.76 4.72 0.95 o 1 8 1 3.26 4.52 0.59 o 2 8 1 65.33 66.11 2.06 o 3 8 1 0.19 0.52 0.78 o -6 9 1 51.74 54.36 1.83 o -5 9 1 619.93 649.33 10.63 o -4 9 1 210.75 214.87 4.28 o -3 9 1 3.94 3.81 1.54 o -2 9 1 135.43 122.65 5.38 o -1 9 1 26.20 30.79 1.23 o 0 9 1 477.80 481.05 8.08 o 1 9 1 141.98 146.21 3.38 o 2 9 1 10.03 10.76 1.97 o -4 10 1 0.83 0.50 0.97 o -3 10 1 28.06 26.67 1.23 o -2 10 1 420.26 430.13 7.55 o -1 10 1 75.74 74.03 2.16 o 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31.52 32.45 1.99 o -5 -2 9 6.88 7.10 2.54 o -4 -2 9 51.10 51.48 1.35 o -3 -2 9 26.28 25.34 1.27 o -2 -2 9 133.69 134.59 2.34 o -1 -2 9 207.61 204.50 3.16 o 0 -2 9 359.58 361.15 5.03 o 1 -2 9 97.82 94.84 2.32 o 2 -2 9 21.41 21.25 1.10 o 3 -2 9 50.20 50.45 1.75 o 4 -2 9 0.03 1.94 1.01 o -6 -1 9 1.49 0.82 0.75 o -5 -1 9 11.31 12.77 0.95 o -4 -1 9 425.07 436.25 7.48 o -3 -1 9 4.83 4.16 0.56 o -2 -1 9 1199.78 1176.97 14.39 o -1 -1 9 85.90 86.84 1.72 o 0 -1 9 6.39 7.63 0.60 o 1 -1 9 158.60 165.64 3.42 o 2 -1 9 55.66 55.65 1.76 o 3 -1 9 19.39 20.93 1.19 o 4 -1 9 11.29 15.90 1.67 o -5 0 9 2.09 2.56 0.68 o -4 0 9 33.39 32.98 1.35 o -3 0 9 5.59 6.72 0.96 o -2 0 9 42.26 41.73 1.14 o -1 0 9 411.47 407.00 5.57 o 0 0 9 133.59 131.62 2.02 o 1 0 9 35.78 35.51 1.36 o 2 0 9 46.90 43.95 1.59 o 3 0 9 3.45 3.30 0.75 o -5 1 9 55.64 52.96 1.80 o -4 1 9 2.82 1.59 0.56 o -3 1 9 242.46 236.89 4.56 o -2 1 9 0.78 0.16 0.41 o -1 1 9 5.97 6.01 0.59 o 0 1 9 4.53 4.47 1.13 o 1 1 9 68.85 69.24 2.22 o 2 1 9 41.69 43.21 1.65 o 3 1 9 47.49 50.72 2.60 o -5 2 9 4.15 4.70 0.88 o -4 2 9 8.84 7.94 1.45 o -3 2 9 142.13 143.76 3.23 o -2 2 9 5.52 4.62 1.32 o -1 2 9 204.58 204.81 3.26 o 0 2 9 4.74 4.07 0.78 o 1 2 9 95.22 88.14 2.38 o 2 2 9 36.56 40.02 1.60 o -4 3 9 27.03 25.65 1.29 o -3 3 9 405.57 391.21 6.92 o -2 3 9 124.72 129.75 2.98 o -1 3 9 1.59 1.87 0.54 o 0 3 9 190.21 211.78 6.20 o 1 3 9 1.78 1.89 0.75 o -3 4 9 36.45 39.17 2.60 o -2 4 9 48.73 49.63 1.69 o -1 4 9 10.65 9.49 1.27 o 0 4 9 26.65 29.74 1.97 o 0 -9 10 385.67 393.70 7.02 o 1 -9 10 102.69 101.60 2.63 o 2 -9 10 127.71 135.16 3.14 o -2 -8 10 257.66 262.64 7.34 o -1 -8 10 10.25 10.05 0.94 o 0 -8 10 199.04 207.00 7.61 o 1 -8 10 12.10 10.99 0.95 o 2 -8 10 9.15 10.15 0.94 o 3 -8 10 8.22 8.67 1.46 o -3 -7 10 58.46 59.66 2.21 o -2 -7 10 92.02 94.89 3.62 o -1 -7 10 69.52 72.91 2.14 o 0 -7 10 128.98 128.90 2.98 o 1 -7 10 6.89 6.32 0.83 o 2 -7 10 49.40 47.62 2.45 o 3 -7 10 400.27 386.99 6.92 o -3 -6 10 103.94 108.32 2.88 o -2 -6 10 271.87 261.46 5.31 o -1 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5.76 o 0 -2 10 8.84 9.53 1.09 o 1 -2 10 124.24 121.34 2.87 o 2 -2 10 232.96 243.45 4.79 o 3 -2 10 15.45 14.22 1.09 o -5 -1 10 63.52 67.98 2.10 o -4 -1 10 13.52 13.56 0.97 o -3 -1 10 131.16 134.55 2.47 o -2 -1 10 9.56 9.66 0.69 o -1 -1 10 190.80 184.17 3.03 o 0 -1 10 34.65 33.72 1.08 o 1 -1 10 1.06 1.39 0.63 o 2 -1 10 34.82 36.79 1.47 o -5 0 10 133.50 129.62 4.38 o -4 0 10 13.90 13.18 1.05 o -3 0 10 10.17 10.96 0.92 o -2 0 10 0.87 0.66 0.47 o -1 0 10 32.61 36.24 1.11 o 0 0 10 104.85 104.39 4.02 o 1 0 10 19.69 20.82 2.03 o 2 0 10 10.65 11.05 0.99 o -4 1 10 105.11 108.45 3.81 o -3 1 10 110.63 116.21 2.87 o -2 1 10 14.55 14.01 0.92 o -1 1 10 11.84 9.14 0.73 o 0 1 10 6.46 4.72 0.88 o 1 1 10 29.67 27.02 1.58 o -3 2 10 19.12 18.85 1.11 o -2 2 10 208.82 210.86 4.29 o -1 2 10 22.01 23.78 1.61 o 0 2 10 89.00 93.47 2.51 o -2 3 10 16.80 16.64 1.67 o 0 -8 11 0.00 -0.06 0.93 o 1 -8 11 1.10 1.46 0.95 o -1 -7 11 66.14 59.26 1.95 o 0 -7 11 36.19 37.18 1.56 o 1 -7 11 201.02 200.56 4.13 o 2 -7 11 52.94 49.67 2.56 o -2 -6 11 41.68 37.88 1.64 o -1 -6 11 155.71 151.28 3.46 o 0 -6 11 0.17 1.04 1.31 o 1 -6 11 47.67 51.07 1.72 o 2 -6 11 5.72 5.76 1.32 o -3 -5 11 15.16 15.08 1.27 o -2 -5 11 112.41 108.02 2.85 o -1 -5 11 70.99 72.91 2.23 o 0 -5 11 230.19 226.48 4.06 o 1 -5 11 26.35 26.40 1.30 o 2 -5 11 0.08 0.67 0.73 o -3 -4 11 205.03 211.98 9.38 o -2 -4 11 208.58 196.41 4.17 o -1 -4 11 35.84 36.91 1.25 o 0 -4 11 1.39 1.63 0.56 o 1 -4 11 132.86 136.05 3.19 o 2 -4 11 33.76 35.76 1.66 o -3 -3 11 7.78 6.47 0.76 o -2 -3 11 9.08 8.84 0.96 o -1 -3 11 35.73 36.84 1.73 o 0 -3 11 97.39 99.29 3.47 o 1 -3 11 0.24 1.54 0.83 o 2 -3 11 46.85 43.49 1.70 o -4 -2 11 24.13 24.06 1.82 o -3 -2 11 122.81 122.64 2.97 o -2 -2 11 1.92 1.88 0.55 o -1 -2 11 93.74 97.08 3.03 o 0 -2 11 48.35 45.71 1.67 o 1 -2 11 90.76 91.01 2.49 o -4 -1 11 33.21 34.12 2.05 o -3 -1 11 128.97 133.16 3.16 o -2 -1 11 19.52 18.79 0.91 o -1 -1 11 592.81 603.37 8.07 o 0 -1 11 76.08 76.06 2.22 o 1 -1 11 6.79 5.33 0.96 o -3 0 11 48.96 45.32 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