#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:10:02 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180973 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/53/2205364.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_2205364_Fobs loop_ _publ_author_name 'Bowes, Katharine F.' 'Cole, Jacqueline M.' 'Szablewski, Marek' _publ_section_title ; 2,3,5-Trichloro-6-(4-methylpiperidin-1-yl)-1,4-benzoquinone: a synchrotron study ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o696 _journal_page_last o698 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 70.642 _cell_angle_beta 83.961 _cell_angle_gamma 82.271 _cell_length_a 6.9577 _cell_length_b 9.3611 _cell_length_c 10.7240 _exptl_crystal_F_000 316.00 _reflns_d_resolution_high 0.7505 _cod_data_source_file su6166Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cam152 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 154.45 _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 2 0 0 228.35 197.18 9.05 o 3 0 0 2.91 0.80 0.20 o 4 0 0 105.59 104.92 4.82 o 5 0 0 18.60 23.12 1.21 o 6 0 0 332.39 320.13 10.95 o 7 0 0 10.95 10.36 0.57 o -8 1 0 1.35 1.81 0.60 o -7 1 0 11.78 10.65 0.80 o -6 1 0 62.19 70.48 2.17 o -5 1 0 191.39 205.46 5.74 o -4 1 0 76.01 77.19 2.22 o -3 1 0 584.37 691.64 24.12 o -2 1 0 154.11 126.83 4.42 o -1 1 0 320.17 320.51 10.02 o 0 1 0 565.33 617.88 21.91 o 1 1 0 2238.84 2283.77 96.08 o 3 1 0 607.27 622.70 28.34 o 4 1 0 17.97 16.88 1.01 o 5 1 0 46.84 50.48 1.71 o 6 1 0 217.26 209.95 7.44 o 7 1 0 15.76 17.69 1.21 o 8 1 0 364.62 370.65 13.27 o -8 2 0 66.89 67.13 3.42 o -7 2 0 63.69 65.53 3.22 o -6 2 0 210.26 212.86 9.85 o -5 2 0 99.01 96.13 3.12 o -4 2 0 0.16 0.34 0.18 o -3 2 0 2253.10 2253.23 52.17 o -2 2 0 61.08 60.17 2.53 o -1 2 0 345.41 330.92 10.21 o 0 2 0 488.92 466.35 14.46 o 1 2 0 826.32 808.43 33.97 o 2 2 0 84.64 93.87 2.91 o 3 2 0 991.17 932.31 28.72 o 4 2 0 1077.82 1057.19 32.61 o 5 2 0 52.80 64.36 2.06 o 6 2 0 694.79 675.36 28.54 o 8 2 0 14.45 14.27 1.21 o 9 2 0 10.33 13.27 1.21 o -8 3 0 253.77 250.25 11.46 o -7 3 0 230.03 210.05 9.65 o -6 3 0 15.96 17.29 1.21 o -5 3 0 792.65 755.36 34.37 o -4 3 0 48.12 45.79 1.40 o -3 3 0 476.84 422.55 10.27 o -2 3 0 38.66 54.12 1.33 o -1 3 0 371.80 348.33 14.67 o 0 3 0 2494.70 2517.14 77.72 o 1 3 0 64.01 71.07 3.02 o 2 3 0 154.98 170.65 7.24 o 3 3 0 210.62 233.21 7.84 o 4 3 0 39.32 43.18 1.71 o 5 3 0 126.49 122.41 5.43 o 6 3 0 425.39 398.79 16.88 o 7 3 0 2.03 1.81 0.60 o 9 3 0 35.96 38.99 2.01 o -8 4 0 473.38 486.62 22.31 o -7 4 0 553.96 549.54 25.13 o -6 4 0 6.35 6.83 0.80 o -5 4 0 75.97 71.76 3.42 o -4 4 0 5.19 4.32 0.28 o -3 4 0 502.14 526.27 15.58 o -2 4 0 70.87 95.16 4.52 o -1 4 0 110.77 133.06 4.11 o 0 4 0 3187.84 3396.43 104.59 o 1 4 0 3408.11 3328.75 136.18 o 2 4 0 35.43 31.38 1.06 o 3 4 0 4775.77 4619.41 194.17 o 4 4 0 98.88 106.33 4.62 o 5 4 0 3.03 3.42 0.40 o 6 4 0 22.52 29.15 1.61 o 7 4 0 84.87 85.02 3.82 o -7 5 0 26.46 21.91 1.21 o -6 5 0 203.12 211.65 9.85 o -5 5 0 60.77 66.33 3.22 o -4 5 0 79.68 80.54 2.55 o -3 5 0 292.98 283.76 8.86 o -2 5 0 374.79 363.23 17.89 o -1 5 0 598.70 592.58 18.29 o 0 5 0 150.37 168.19 5.25 o 1 5 0 1362.43 1389.18 42.82 o 2 5 0 3.98 3.34 0.30 o 3 5 0 0.01 0.20 0.40 o 4 5 0 56.39 45.02 2.21 o 5 5 0 80.85 84.22 3.82 o 6 5 0 313.41 352.76 15.08 o 7 5 0 81.93 80.40 3.62 o -7 6 0 1.64 2.81 0.60 o -6 6 0 102.21 108.54 5.23 o -5 6 0 24.62 26.53 1.41 o -4 6 0 372.32 359.99 16.48 o -3 6 0 382.13 376.79 11.69 o -2 6 0 15.78 18.11 0.71 o -1 6 0 26.35 28.86 1.81 o 0 6 0 660.74 616.35 23.62 o 1 6 0 81.53 83.09 2.63 o 2 6 0 0.17 1.01 0.40 o 3 6 0 0.88 2.01 0.40 o 4 6 0 562.50 509.74 21.51 o 5 6 0 122.22 127.84 5.63 o 6 6 0 111.70 103.31 4.62 o 7 6 0 307.40 334.47 14.27 o 8 6 0 33.95 40.00 2.01 o -6 7 0 42.73 48.04 2.41 o -5 7 0 185.63 174.47 8.04 o -4 7 0 190.44 176.48 8.24 o -3 7 0 39.15 38.54 1.34 o -2 7 0 733.91 691.03 35.38 o -1 7 0 20.78 14.60 0.63 o 0 7 0 57.32 60.03 1.99 o 1 7 0 0.89 0.80 0.40 o 2 7 0 199.43 224.72 9.65 o 3 7 0 13.41 12.26 1.01 o 4 7 0 322.35 316.38 13.47 o 5 7 0 44.22 36.78 1.81 o 6 7 0 88.98 81.41 3.62 o 7 7 0 9.18 10.45 1.01 o -6 8 0 41.00 43.42 2.41 o -5 8 0 126.73 135.47 6.43 o -4 8 0 253.61 249.64 11.46 o -3 8 0 14.49 14.47 0.80 o -2 8 0 106.72 96.67 3.12 o -1 8 0 88.36 75.51 5.63 o 0 8 0 224.84 212.26 9.05 o 1 8 0 12.80 18.29 1.21 o 2 8 0 45.14 42.01 2.01 o 3 8 0 651.71 630.94 26.73 o 4 8 0 173.95 163.01 7.04 o 5 8 0 13.24 16.88 1.21 o 6 8 0 397.92 384.11 16.28 o 7 8 0 162.80 151.55 6.63 o -5 9 0 81.47 91.25 4.42 o -4 9 0 1.64 1.81 0.40 o -3 9 0 32.51 27.34 1.41 o -2 9 0 35.61 33.83 1.41 o -1 9 0 332.52 334.67 14.27 o 0 9 0 485.56 490.24 20.70 o 1 9 0 151.09 159.59 7.04 o 2 9 0 282.11 259.49 11.06 o 3 9 0 13.24 10.85 0.80 o 4 9 0 64.74 66.73 3.22 o 5 9 0 48.05 40.80 2.01 o 6 9 0 0.48 1.21 0.60 o -4 10 0 11.70 13.27 1.21 o -3 10 0 137.22 134.07 6.23 o 0 10 0 40.08 43.62 2.21 o 1 10 0 21.53 23.72 1.41 o 2 10 0 2.61 2.81 0.60 o 3 10 0 49.98 47.84 2.41 o 4 10 0 0.24 0.40 0.40 o 5 10 0 48.64 51.26 2.61 o -1 11 0 306.22 345.52 14.67 o 0 11 0 31.54 37.19 2.01 o 1 11 0 43.04 46.63 2.41 o 2 11 0 24.30 27.94 1.61 o 3 11 0 1.14 1.41 0.60 o 4 11 0 22.40 22.51 1.41 o -3 -11 1 1.06 2.61 0.60 o -1 -11 1 34.50 31.76 1.81 o 0 -11 1 14.84 16.68 1.21 o -5 -10 1 4.12 5.43 0.80 o -4 -10 1 27.20 24.52 1.41 o -3 -10 1 183.36 161.60 7.04 o -2 -10 1 10.09 13.27 1.01 o -1 -10 1 0.23 0.60 0.60 o 0 -10 1 2.61 2.81 0.60 o 1 -10 1 220.76 231.55 10.05 o 3 -10 1 242.23 238.79 11.06 o -6 -9 1 65.43 63.72 3.02 o -4 -9 1 2.04 1.41 0.60 o -3 -9 1 5.45 4.02 0.60 o -2 -9 1 57.96 56.48 2.61 o -1 -9 1 372.58 355.57 15.08 o 0 -9 1 8.06 10.05 1.01 o 1 -9 1 23.16 25.53 1.41 o 2 -9 1 6.59 6.63 0.60 o 3 -9 1 104.45 108.14 5.03 o 4 -9 1 2.56 2.01 0.40 o -7 -8 1 5.11 4.22 0.60 o -6 -8 1 18.52 14.07 1.01 o -5 -8 1 288.60 258.49 11.06 o -4 -8 1 12.70 14.47 1.01 o -3 -8 1 0.00 -0.20 0.40 o -2 -8 1 362.99 355.37 15.08 o -1 -8 1 80.31 67.54 3.02 o 0 -8 1 113.51 131.66 5.83 o 1 -8 1 5.02 10.27 0.57 o 2 -8 1 93.07 90.82 2.91 o 3 -8 1 203.01 177.08 8.24 o 4 -8 1 0.68 0.60 0.40 o 5 -8 1 55.19 53.27 2.61 o -7 -7 1 6.89 5.63 0.80 o -6 -7 1 22.18 28.74 1.61 o -5 -7 1 410.89 358.79 15.28 o -4 -7 1 1216.33 964.60 40.60 o -3 -7 1 3.92 3.82 0.60 o -2 -7 1 238.87 231.35 9.85 o -1 -7 1 843.61 821.49 34.57 o 0 -7 1 3.94 2.92 0.28 o 1 -7 1 123.83 147.35 6.73 o 2 -7 1 211.33 195.29 6.17 o 3 -7 1 12.53 8.44 0.80 o 4 -7 1 25.68 22.31 1.21 o 5 -7 1 36.01 35.58 1.81 o 6 -7 1 95.87 101.30 4.82 o -8 -6 1 5.15 6.23 0.80 o -7 -6 1 38.98 41.61 2.21 o -6 -6 1 142.93 144.12 6.23 o -5 -6 1 7.28 9.85 0.80 o -4 -6 1 284.56 266.73 11.46 o -3 -6 1 8.63 8.04 0.80 o -2 -6 1 85.13 88.84 3.82 o -1 -6 1 0.05 0.40 0.18 o 0 -6 1 185.10 173.46 5.46 o 1 -6 1 52.92 58.23 1.91 o 2 -6 1 145.41 139.97 4.40 o 3 -6 1 112.53 106.61 3.40 o 4 -6 1 952.66 882.60 40.20 o 5 -6 1 201.52 196.38 9.05 o 6 -6 1 71.88 76.58 3.62 o 7 -6 1 51.55 56.08 2.81 o -8 -5 1 0.64 1.01 0.60 o -7 -5 1 67.28 68.54 3.22 o -6 -5 1 2.37 2.61 0.60 o -5 -5 1 759.15 775.66 32.76 o -4 -5 1 485.54 514.36 21.71 o -3 -5 1 28.31 31.36 1.61 o -2 -5 1 355.65 346.00 15.68 o -1 -5 1 168.32 183.24 5.74 o 0 -5 1 263.33 279.71 8.66 o 2 -5 1 1566.94 1613.50 49.91 o 3 -5 1 1.27 1.01 0.28 o 6 -5 1 93.81 94.07 4.42 o 7 -5 1 116.89 128.24 6.03 o -8 -4 1 20.69 24.32 1.41 o -7 -4 1 126.99 129.44 5.63 o -6 -4 1 1.50 2.01 0.60 o -5 -4 1 46.48 50.85 2.41 o -4 -4 1 93.45 93.06 4.02 o -3 -4 1 75.32 64.35 2.06 o -2 -4 1 207.63 226.60 7.03 o -1 -4 1 170.41 159.48 4.97 o 0 -4 1 24.86 27.59 2.61 o 2 -4 1 407.95 453.46 14.04 o 3 -4 1 258.59 244.54 5.67 o 4 -4 1 39.75 43.42 2.21 o 5 -4 1 0.84 1.21 0.40 o 6 -4 1 3.20 3.02 0.40 o 7 -4 1 83.88 86.23 4.22 o 8 -4 1 168.53 172.06 8.04 o -7 -3 1 76.27 70.15 3.22 o -6 -3 1 58.53 56.08 2.61 o -5 -3 1 54.50 52.06 2.41 o -4 -3 1 797.89 858.04 26.52 o -3 -3 1 16.72 23.43 0.85 o -2 -3 1 238.24 216.71 6.74 o -1 -3 1 5057.37 5357.33 239.79 o 0 -3 1 479.00 509.94 16.08 o 1 -3 1 1957.94 2064.97 63.68 o 2 -3 1 3178.76 3224.30 74.51 o 3 -3 1 116.91 123.75 2.89 o 4 -3 1 5.17 2.50 0.23 o 5 -3 1 203.36 184.92 8.44 o 6 -3 1 35.90 36.98 1.81 o 7 -3 1 2.84 2.81 0.60 o 8 -3 1 96.36 95.48 4.62 o -9 -2 1 30.14 30.15 1.61 o -7 -2 1 0.19 0.20 0.40 o -6 -2 1 82.09 87.03 3.82 o -5 -2 1 0.33 0.40 0.28 o -4 -2 1 516.93 568.73 17.58 o -3 -2 1 1977.32 2031.36 62.68 o -2 -2 1 215.39 248.44 7.66 o -1 -2 1 2.37 3.07 0.40 o 0 -2 1 22.35 19.27 1.81 o 1 -2 1 0.06 0.50 0.14 o 2 -2 1 2053.31 2275.72 52.68 o 3 -2 1 51.92 53.01 1.79 o 4 -2 1 60.56 56.14 1.74 o 5 -2 1 357.57 377.70 10.52 o 6 -2 1 22.41 22.03 0.85 o 7 -2 1 417.21 422.30 19.30 o 8 -2 1 24.04 25.53 1.41 o -8 -1 1 30.44 30.35 1.61 o -7 -1 1 56.46 54.07 2.61 o -6 -1 1 84.83 97.45 3.20 o -5 -1 1 28.86 35.18 1.81 o -4 -1 1 1014.01 1075.96 49.04 o -3 -1 1 42.42 47.24 2.21 o -2 -1 1 2746.65 2921.75 132.66 o -1 -1 1 1493.01 1730.22 78.79 o 0 -1 1 1146.75 1128.24 53.47 o 1 -1 1 7.61 7.60 0.80 o 2 -1 1 1913.40 1746.22 53.96 o 3 -1 1 913.10 873.88 24.18 o 4 -1 1 166.61 158.19 5.63 o 5 -1 1 1074.79 1053.37 29.21 o 6 -1 1 25.28 21.92 0.85 o 7 -1 1 95.19 96.64 2.85 o 8 -1 1 63.61 59.30 3.02 o -7 0 1 352.17 342.60 9.60 o -6 0 1 1527.72 1459.07 66.33 o -5 0 1 206.30 198.39 9.25 o -4 0 1 304.83 290.45 13.27 o -3 0 1 184.09 203.82 9.25 o -2 0 1 148.08 141.10 6.43 o -1 0 1 1821.16 1871.52 85.22 o 0 0 1 2549.81 2519.75 114.77 o 1 0 1 1959.13 2297.00 63.57 o 2 0 1 6963.37 7465.57 205.44 o 3 0 1 2.64 5.93 0.43 o 4 0 1 157.40 129.22 3.67 o 5 0 1 21.17 24.53 0.85 o 6 0 1 14.86 14.27 0.71 o 7 0 1 23.59 20.52 0.85 o 8 0 1 200.93 214.07 7.84 o -8 1 1 28.47 30.95 1.81 o -7 1 1 1.57 1.41 0.60 o -6 1 1 869.27 810.14 22.35 o -5 1 1 32.06 35.38 1.81 o -4 1 1 580.11 587.33 26.73 o -3 1 1 235.59 210.45 9.65 o -2 1 1 1.34 1.61 0.40 o -1 1 1 1589.25 1563.61 61.10 o 0 1 1 369.62 410.38 16.48 o 1 1 1 17.12 14.30 0.60 o 2 1 1 23855.93 19026.42 1253.64 o 3 1 1 1504.96 1579.06 66.33 o 4 1 1 14.50 12.56 0.57 o 5 1 1 54.69 55.00 1.38 o 6 1 1 138.09 145.21 5.33 o 7 1 1 9.52 10.65 0.80 o 8 1 1 181.84 184.52 6.83 o -8 2 1 2.23 2.41 0.60 o -7 2 1 56.81 62.51 3.02 o -6 2 1 1.15 0.60 0.40 o -5 2 1 128.17 132.63 3.81 o -4 2 1 15.52 22.82 0.85 o -3 2 1 1563.88 1433.66 39.44 o -2 2 1 135.96 119.11 2.80 o -1 2 1 569.59 669.23 20.64 o 0 2 1 919.45 951.21 29.35 o 1 2 1 1288.73 1202.19 50.45 o 2 2 1 1343.89 1308.52 54.87 o 3 2 1 484.05 544.93 19.20 o 4 2 1 149.91 150.62 5.83 o 5 2 1 258.44 263.00 8.64 o 6 2 1 5.02 6.03 0.60 o 7 2 1 25.39 24.12 1.41 o 8 2 1 145.53 168.44 6.23 o 9 2 1 0.02 -0.80 0.80 o -8 3 1 16.33 14.07 1.21 o -7 3 1 8.36 7.64 0.80 o -6 3 1 9.49 10.45 0.80 o -5 3 1 144.22 141.50 6.63 o -4 3 1 34.78 37.01 1.51 o -3 3 1 170.52 173.74 4.11 o -2 3 1 398.21 418.31 11.93 o 0 3 1 20.45 25.03 1.61 o 1 3 1 85.56 88.06 2.77 o 2 3 1 1096.07 1198.37 50.25 o 3 3 1 683.01 598.58 25.13 o 4 3 1 195.89 199.25 6.17 o 5 3 1 1451.47 1494.44 62.71 o 6 3 1 767.95 807.82 33.97 o 8 3 1 96.50 104.32 4.02 o 9 3 1 1.61 3.02 0.80 o -8 4 1 43.11 42.41 2.21 o -7 4 1 11.07 11.26 1.01 o -6 4 1 1183.95 1147.31 52.06 o -5 4 1 809.14 864.10 39.40 o -4 4 1 308.52 304.25 9.43 o -2 4 1 49.09 55.15 4.72 o -1 4 1 90.65 78.79 2.48 o 0 4 1 1473.95 1558.94 48.08 o 1 4 1 1473.88 1650.61 50.99 o 2 4 1 62.38 58.89 2.61 o 3 4 1 104.21 100.10 4.42 o 4 4 1 20.42 23.32 1.21 o 5 4 1 72.62 66.53 3.02 o 6 4 1 47.35 56.68 2.61 o 7 4 1 0.44 1.61 0.60 o 9 4 1 10.32 7.84 0.80 o -7 5 1 1.55 1.81 0.40 o -6 5 1 517.27 478.38 21.91 o -5 5 1 1005.10 987.32 44.82 o -4 5 1 108.24 96.23 3.12 o -3 5 1 285.16 277.64 8.66 o -2 5 1 36.53 37.49 1.28 o -1 5 1 154.74 156.69 5.83 o 0 5 1 41.77 69.19 2.20 o 1 5 1 94.12 115.64 3.62 o 2 5 1 1376.31 1115.36 46.83 o 3 5 1 1387.71 1388.72 58.29 o 4 5 1 54.75 53.47 2.41 o 5 5 1 759.26 723.00 30.55 o 6 5 1 2.97 3.62 0.60 o 7 5 1 1.16 1.61 0.60 o -7 6 1 34.82 38.99 2.01 o -6 6 1 1.75 1.61 0.40 o -5 6 1 47.96 50.45 2.61 o -4 6 1 27.34 28.03 1.21 o -3 6 1 5.94 7.40 0.70 o -2 6 1 463.63 444.09 20.90 o -1 6 1 119.26 128.55 4.11 o 0 6 1 1408.83 1436.95 44.31 o 1 6 1 550.93 534.49 16.52 o 2 6 1 76.12 85.02 3.82 o 3 6 1 368.51 363.01 15.48 o 4 6 1 4.70 5.03 0.60 o 5 6 1 7.38 7.44 0.80 o 6 6 1 21.89 21.31 1.21 o 7 6 1 75.50 71.36 3.22 o -6 7 1 163.99 179.69 8.44 o -5 7 1 0.97 0.40 0.40 o -4 7 1 31.07 34.97 1.81 o -3 7 1 54.84 61.40 2.61 o -2 7 1 818.15 725.61 22.41 o -1 7 1 1.37 2.23 0.28 o 0 7 1 1.82 2.72 0.28 o 1 7 1 123.97 119.19 5.23 o 2 7 1 355.73 359.79 15.28 o 3 7 1 13.49 14.67 1.01 o 4 7 1 2.73 2.01 0.40 o 5 7 1 1.23 0.80 0.40 o 6 7 1 481.30 461.50 19.50 o 7 7 1 112.46 115.98 5.03 o 8 7 1 76.05 75.98 3.42 o -6 8 1 0.86 1.01 0.40 o -5 8 1 28.71 32.16 1.81 o -4 8 1 4.84 5.83 0.60 o -3 8 1 448.76 455.42 14.18 o -2 8 1 292.50 293.45 9.15 o -1 8 1 106.39 116.17 3.69 o 0 8 1 408.13 409.64 17.29 o 1 8 1 0.62 2.41 0.60 o 2 8 1 89.83 83.01 3.62 o 3 8 1 105.91 104.32 4.62 o 4 8 1 257.06 245.82 10.45 o 5 8 1 7.78 7.84 0.80 o 6 8 1 274.41 245.62 10.65 o 7 8 1 44.15 44.22 2.21 o -5 9 1 402.92 417.28 19.10 o -4 9 1 114.95 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