#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/25/2202545.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_2202545_Fobs loop_ _publ_author_name 'Gdaniec, Maria' _publ_section_title ; 2,3,4,5,6-Pentafluorobenzamide ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1642 _journal_page_last o1644 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.073 _cell_angle_gamma 90.000 _cell_length_a 12.7305 _cell_length_b 6.1929 _cell_length_c 9.5856 _exptl_crystal_F_000 416.00 _reflns_d_resolution_high 0.8003 _[local]_cod_data_source_file cm6057Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pol334 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 115.40 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3 0 0 0.15 4.26 1.52 o 4 0 0 264.47 253.49 6.88 o 5 0 0 6627.10 6148.18 72.40 o 6 0 0 1394.75 1332.75 6.66 o 7 0 0 1546.38 1402.33 23.16 o 8 0 0 702.34 673.14 5.75 o 9 0 0 76.49 76.45 3.47 o 10 0 0 168.68 170.01 4.13 o 11 0 0 1083.20 1151.61 19.93 o 12 0 0 2772.45 2994.21 23.56 o 13 0 0 139.52 161.58 6.29 o 14 0 0 536.71 585.79 21.93 o 15 0 0 14.56 11.37 2.48 o 2 1 0 2916.32 2745.27 8.13 o 3 1 0 227.74 225.21 1.47 o 4 1 0 1698.29 1577.02 4.25 o 5 1 0 784.05 777.05 3.95 o 6 1 0 23.91 21.12 1.00 o 7 1 0 527.57 541.68 4.79 o 8 1 0 112.70 108.00 2.37 o 9 1 0 697.13 713.32 4.56 o 10 1 0 96.73 97.46 3.16 o 11 1 0 2.57 2.64 0.89 o 12 1 0 248.59 258.02 3.58 o 13 1 0 37.36 35.58 2.12 o 14 1 0 30.03 26.35 1.86 o 15 1 0 26.61 27.87 2.32 o 0 2 0 1933.76 1919.45 9.13 o 1 2 0 117.63 129.75 1.91 o 2 2 0 120.80 131.53 1.24 o 3 2 0 278.29 252.16 3.43 o 4 2 0 132.21 115.45 4.39 o 5 2 0 1618.69 1685.01 9.96 o 6 2 0 167.85 164.00 1.55 o 7 2 0 288.79 334.34 3.94 o 8 2 0 3.50 2.82 0.82 o 9 2 0 34.76 31.69 1.42 o 10 2 0 15.67 15.37 1.30 o 11 2 0 54.11 51.70 2.27 o 12 2 0 22.95 18.89 2.70 o 13 2 0 0.19 2.52 1.13 o 14 2 0 17.71 17.60 2.85 o 15 2 0 0.40 2.89 1.72 o 1 3 0 7.47 4.19 0.70 o 2 3 0 1462.90 1482.54 9.23 o 3 3 0 330.01 306.97 3.47 o 4 3 0 414.36 412.12 3.76 o 5 3 0 1352.02 1371.33 5.04 o 6 3 0 3.68 4.40 0.67 o 7 3 0 509.04 512.90 4.38 o 8 3 0 33.00 34.24 2.50 o 9 3 0 14.90 11.10 1.31 o 10 3 0 304.07 294.71 8.64 o 11 3 0 117.91 114.46 4.19 o 12 3 0 45.38 33.48 3.09 o 13 3 0 82.94 80.55 4.08 o 14 3 0 51.89 49.20 4.46 o 0 4 0 2705.05 2836.43 25.35 o 1 4 0 9.68 8.99 1.05 o 2 4 0 518.69 585.34 4.42 o 3 4 0 1.07 1.61 0.68 o 4 4 0 18.13 23.53 1.77 o 5 4 0 59.93 53.61 1.84 o 6 4 0 13.48 8.11 2.75 o 7 4 0 150.13 143.60 5.49 o 8 4 0 156.83 154.04 5.90 o 9 4 0 29.62 24.57 3.13 o 10 4 0 6.42 3.92 1.17 o 11 4 0 4.12 5.53 1.75 o 12 4 0 116.05 111.79 3.50 o 13 4 0 2.24 0.94 1.31 o 1 5 0 116.94 111.12 2.50 o 2 5 0 30.06 31.99 1.78 o 3 5 0 1001.94 1049.26 13.38 o 4 5 0 114.76 117.19 2.68 o 5 5 0 574.32 606.30 6.04 o 6 5 0 45.84 47.35 4.25 o 7 5 0 169.59 170.04 6.27 o 8 5 0 24.75 28.08 3.85 o 9 5 0 484.83 524.22 10.75 o 10 5 0 30.78 28.16 2.23 o 11 5 0 71.02 79.07 3.93 o 0 6 0 26.09 23.81 2.28 o 1 6 0 2.29 2.02 0.77 o 2 6 0 2.91 3.16 1.02 o 3 6 0 4.91 3.68 1.00 o 4 6 0 118.20 121.30 2.73 o 5 6 0 7.14 8.94 3.39 o 6 6 0 4.43 5.82 2.66 o 7 6 0 5.25 2.39 2.12 o 8 6 0 148.32 163.01 7.38 o 9 6 0 38.99 28.54 2.95 o 1 7 0 6.02 4.24 1.02 o 2 7 0 5.15 3.82 1.14 o 3 7 0 53.32 56.19 2.42 o 4 7 0 94.62 88.12 5.30 o 5 7 0 44.00 40.48 3.53 o 6 7 0 21.99 17.48 2.74 o -15 1 1 97.54 109.16 4.23 o -14 1 1 10.35 13.56 3.48 o -13 1 1 0.10 1.05 0.79 o -12 1 1 495.29 516.05 4.75 o -11 1 1 28.73 30.22 1.62 o -10 1 1 24.57 24.81 1.59 o -9 1 1 38.19 34.70 1.71 o -8 1 1 925.88 948.28 13.89 o -7 1 1 638.50 693.79 4.50 o -6 1 1 140.38 139.09 2.01 o -5 1 1 2376.60 2404.13 8.24 o -4 1 1 31.54 30.72 1.22 o -3 1 1 2035.54 1898.21 16.60 o -2 1 1 725.15 644.22 2.44 o -1 1 1 334.79 325.11 3.27 o 0 1 1 542.56 531.63 3.98 o 1 1 1 32.26 28.15 0.72 o 2 1 1 4746.21 4437.91 18.79 o 3 1 1 402.83 360.02 4.56 o 4 1 1 1828.42 1685.98 11.49 o 5 1 1 2410.35 2359.92 11.17 o 6 1 1 219.99 243.99 2.72 o 7 1 1 85.16 96.53 2.32 o 8 1 1 38.98 37.72 2.05 o 9 1 1 99.76 97.81 2.61 o 10 1 1 25.11 23.53 1.52 o 11 1 1 0.47 1.49 0.72 o 12 1 1 25.79 24.25 1.63 o 13 1 1 44.82 44.66 2.15 o 14 1 1 231.52 245.20 3.92 o 15 1 1 7.56 3.38 1.04 o -15 2 1 11.94 7.93 1.82 o -14 2 1 0.12 1.70 1.00 o -13 2 1 2.92 2.49 1.07 o -12 2 1 7.33 3.98 1.28 o -11 2 1 8.92 7.32 1.63 o -10 2 1 315.64 302.96 3.80 o -9 2 1 374.48 356.45 2.78 o -8 2 1 9.10 9.03 1.04 o -7 2 1 1538.23 1600.13 4.96 o -6 2 1 38.41 38.93 0.74 o -5 2 1 2398.51 2377.79 11.05 o -4 2 1 1337.49 1362.63 11.81 o -3 2 1 7010.27 6735.35 29.04 o -2 2 1 639.05 619.33 6.15 o -1 2 1 1221.80 1129.87 6.18 o 0 2 1 129.78 135.87 2.17 o 1 2 1 11.90 12.15 0.96 o 2 2 1 7464.10 6942.47 32.54 o 3 2 1 270.34 253.95 1.89 o 4 2 1 19.32 23.28 0.71 o 5 2 1 11.64 10.98 0.59 o 6 2 1 99.04 95.29 1.21 o 7 2 1 544.98 528.88 5.77 o 8 2 1 0.27 1.22 0.64 o 9 2 1 1242.11 1272.61 20.72 o 10 2 1 197.05 201.23 4.11 o 11 2 1 5.42 4.63 1.32 o 12 2 1 132.28 121.61 4.33 o 13 2 1 0.54 2.09 1.26 o 14 2 1 28.12 34.72 3.09 o -14 3 1 41.60 39.29 3.29 o -13 3 1 69.53 64.39 3.46 o -12 3 1 134.74 129.28 6.56 o -11 3 1 104.09 104.76 2.78 o -10 3 1 0.16 1.31 0.83 o -9 3 1 16.63 15.86 1.91 o -8 3 1 341.21 359.68 3.49 o -7 3 1 100.31 97.57 1.92 o -6 3 1 41.17 48.41 1.99 o -5 3 1 108.54 99.44 1.55 o -4 3 1 1.08 2.99 0.65 o -3 3 1 13.51 14.89 0.95 o -2 3 1 688.46 771.44 4.29 o -1 3 1 232.76 197.55 2.55 o 0 3 1 5.17 17.41 9.85 o 1 3 1 92.31 92.41 2.12 o 2 3 1 831.83 916.81 11.35 o 3 3 1 0.13 0.62 0.27 o 4 3 1 25.57 18.48 0.73 o 5 3 1 226.45 205.05 1.82 o 6 3 1 686.31 683.30 4.74 o 7 3 1 42.93 41.45 1.95 o 8 3 1 9.05 16.88 3.35 o 9 3 1 314.86 336.15 8.15 o 10 3 1 9.29 8.09 2.78 o 11 3 1 59.49 66.35 3.59 o 12 3 1 11.18 7.22 1.84 o 13 3 1 16.27 17.32 3.78 o 14 3 1 91.04 90.65 4.85 o -13 4 1 1.22 1.98 1.32 o -12 4 1 4.71 4.95 1.76 o -11 4 1 63.00 64.13 3.24 o -10 4 1 101.17 93.56 3.69 o -9 4 1 17.55 15.71 2.14 o -8 4 1 111.52 93.59 3.38 o -7 4 1 408.24 435.49 5.42 o -6 4 1 28.28 22.73 1.84 o -5 4 1 9.28 8.35 0.92 o -4 4 1 553.41 609.89 7.19 o -3 4 1 107.12 117.47 2.35 o -2 4 1 53.31 44.24 1.70 o -1 4 1 39.37 35.69 2.05 o 0 4 1 100.14 93.24 2.23 o 1 4 1 1108.27 1158.53 5.30 o 2 4 1 9.13 12.13 1.17 o 3 4 1 112.42 101.59 2.56 o 4 4 1 857.60 892.01 6.17 o 5 4 1 1326.79 1335.37 10.83 o 6 4 1 216.83 216.35 4.96 o 7 4 1 60.18 64.96 3.78 o 8 4 1 1.15 1.99 1.96 o 9 4 1 7.15 5.34 2.54 o 10 4 1 9.24 8.67 2.75 o 11 4 1 48.88 52.24 3.53 o 12 4 1 18.06 18.33 2.58 o 13 4 1 0.80 1.03 1.35 o -12 5 1 10.93 8.46 1.81 o -11 5 1 3.21 4.53 1.60 o -10 5 1 180.02 186.99 4.97 o -9 5 1 487.21 521.08 16.81 o -8 5 1 43.33 45.50 4.12 o -7 5 1 506.49 552.76 10.58 o -6 5 1 0.66 1.40 1.01 o -5 5 1 65.04 58.44 5.47 o -4 5 1 126.22 112.81 2.78 o -3 5 1 1317.30 1384.81 12.94 o -2 5 1 1078.52 1130.62 7.59 o -1 5 1 163.60 170.74 2.86 o 0 5 1 41.93 36.06 1.92 o 1 5 1 1.23 1.73 0.69 o 2 5 1 46.65 45.03 1.73 o 3 5 1 968.19 1015.51 8.02 o 4 5 1 743.12 770.93 11.20 o 5 5 1 304.65 306.65 4.94 o 6 5 1 141.01 150.90 5.30 o 7 5 1 5.80 6.56 1.60 o 8 5 1 0.98 3.53 1.63 o 9 5 1 754.64 838.69 10.47 o 10 5 1 21.76 23.65 2.75 o 11 5 1 0.03 3.06 1.34 o -10 6 1 8.58 10.64 2.22 o -9 6 1 24.80 19.12 2.47 o -8 6 1 6.15 6.10 1.72 o -7 6 1 0.03 1.32 2.23 o -6 6 1 64.07 64.63 4.97 o -5 6 1 75.50 77.51 3.53 o -4 6 1 0.17 1.45 1.08 o -3 6 1 375.62 379.80 4.84 o -2 6 1 144.03 139.76 4.33 o -1 6 1 41.82 40.37 1.93 o 0 6 1 179.86 185.20 3.19 o 1 6 1 1.96 1.10 0.72 o 2 6 1 24.66 20.99 1.65 o 3 6 1 21.62 19.57 1.41 o 4 6 1 50.68 49.77 2.47 o 5 6 1 95.11 95.17 3.76 o 6 6 1 11.00 8.10 1.73 o 7 6 1 10.43 11.43 1.75 o 8 6 1 68.60 85.15 3.74 o 9 6 1 452.04 515.72 6.46 o -6 7 1 77.59 85.33 9.04 o -5 7 1 18.92 19.17 3.61 o -4 7 1 32.29 24.54 2.73 o -3 7 1 69.55 65.23 2.99 o -2 7 1 46.60 39.70 2.12 o -1 7 1 112.75 131.82 3.65 o 0 7 1 153.51 157.39 3.35 o 1 7 1 6.29 4.15 1.00 o 2 7 1 19.52 17.00 1.66 o 3 7 1 40.31 41.26 2.53 o 4 7 1 307.44 319.59 6.79 o 5 7 1 36.30 38.49 3.36 o 6 7 1 36.30 43.08 3.78 o -15 0 2 66.73 61.93 3.34 o -14 0 2 26.61 25.71 2.68 o -13 0 2 437.68 467.64 6.79 o -12 0 2 1246.30 1318.06 10.09 o -11 0 2 44.14 42.07 3.85 o -10 0 2 2521.19 2557.15 17.65 o -9 0 2 29.17 31.32 3.00 o -8 0 2 309.88 340.07 6.19 o -7 0 2 1052.07 1072.06 9.53 o -6 0 2 16.17 21.62 2.04 o -5 0 2 3552.63 3193.96 13.58 o -4 0 2 9.57 6.12 1.01 o -3 0 2 2130.52 1892.16 6.16 o -2 0 2 1378.21 1384.31 11.96 o -1 0 2 157.54 138.98 1.21 o 0 0 2 8985.18 8282.40 188.43 o 1 0 2 3624.16 3362.52 177.75 o 2 0 2 13316.96 12325.30 21.56 o 3 0 2 2.17 4.06 1.49 o 4 0 2 1502.97 1482.37 9.40 o 5 0 2 1647.27 1607.70 10.69 o 6 0 2 352.89 374.33 5.89 o 7 0 2 51.97 44.12 2.98 o 8 0 2 0.47 2.06 1.19 o 9 0 2 323.92 344.73 5.02 o 10 0 2 31.09 31.22 2.50 o 11 0 2 14.25 14.14 1.86 o 12 0 2 27.10 31.69 2.65 o 13 0 2 317.13 360.34 16.62 o 14 0 2 77.60 70.62 3.77 o -15 1 2 18.71 17.87 2.14 o -14 1 2 16.63 16.47 2.39 o -13 1 2 174.84 185.25 3.28 o -12 1 2 162.06 159.81 3.44 o -11 1 2 220.84 221.38 4.00 o -10 1 2 317.19 311.16 3.83 o -9 1 2 419.75 429.28 5.25 o -8 1 2 327.69 342.16 3.12 o -7 1 2 86.55 85.62 1.54 o -6 1 2 1890.48 1868.10 7.76 o -5 1 2 2810.11 2721.44 13.26 o -4 1 2 174.95 176.28 1.67 o -3 1 2 436.73 426.39 5.67 o -2 1 2 3.99 3.85 0.65 o -1 1 2 822.84 832.76 6.74 o 0 1 2 3248.30 3021.33 26.00 o 1 1 2 4443.77 4127.73 53.44 o 2 1 2 12931.30 12156.51 29.58 o 3 1 2 36.02 32.27 0.91 o 4 1 2 90.23 111.47 1.47 o 5 1 2 0.13 0.92 0.42 o 6 1 2 551.55 520.05 4.12 o 7 1 2 2489.69 2519.05 10.85 o 8 1 2 99.63 95.25 3.86 o 9 1 2 149.05 159.16 3.05 o 10 1 2 10.70 8.52 1.23 o 11 1 2 49.30 45.64 1.82 o 12 1 2 201.87 207.08 3.57 o 13 1 2 440.71 488.53 5.69 o 14 1 2 602.20 697.30 17.02 o -15 2 2 0.56 2.97 1.17 o -14 2 2 0.09 2.20 0.93 o -13 2 2 47.79 49.09 2.76 o -12 2 2 55.31 46.25 3.60 o -11 2 2 11.20 11.50 3.02 o -10 2 2 51.75 53.98 1.69 o -9 2 2 72.63 79.86 1.81 o -8 2 2 57.06 58.85 1.31 o -7 2 2 11.73 8.94 0.87 o -6 2 2 129.78 136.96 1.51 o -5 2 2 1145.46 1303.02 4.42 o -4 2 2 18.90 22.82 3.15 o -3 2 2 291.92 308.51 2.97 o -2 2 2 1925.26 1835.73 7.08 o -1 2 2 164.12 150.26 2.44 o 0 2 2 1886.63 1924.72 7.97 o 1 2 2 17.50 18.14 0.86 o 2 2 2 0.44 1.00 0.34 o 3 2 2 1042.69 1049.44 8.94 o 4 2 2 482.24 473.15 2.86 o 5 2 2 46.42 49.25 1.26 o 6 2 2 676.18 670.79 5.89 o 7 2 2 557.75 601.39 5.15 o 8 2 2 74.91 80.61 2.13 o 9 2 2 60.27 60.09 2.12 o 10 2 2 2.94 3.21 1.36 o 11 2 2 226.20 220.59 3.93 o 12 2 2 49.80 44.83 2.29 o 13 2 2 6.18 6.28 1.81 o 14 2 2 45.02 46.47 3.50 o -14 3 2 45.82 31.26 4.32 o -13 3 2 283.17 291.49 5.89 o -12 3 2 233.16 229.29 5.03 o -11 3 2 66.97 62.96 3.11 o -10 3 2 35.97 27.63 2.00 o -9 3 2 38.70 39.92 1.77 o -8 3 2 244.88 242.72 2.87 o -7 3 2 119.06 124.36 2.20 o -6 3 2 31.37 25.97 1.30 o -5 3 2 902.01 881.77 4.68 o -4 3 2 16.66 13.55 0.81 o -3 3 2 109.86 110.22 1.58 o -2 3 2 26.91 37.52 1.71 o -1 3 2 1275.65 1289.50 7.54 o 0 3 2 6246.59 6405.23 61.08 o 1 3 2 561.18 559.05 4.98 o 2 3 2 50.19 45.15 1.04 o 3 3 2 86.70 87.80 1.89 o 4 3 2 36.79 34.23 1.01 o 5 3 2 220.03 233.69 3.62 o 6 3 2 567.57 552.17 5.93 o 7 3 2 0.65 1.71 0.72 o 8 3 2 295.31 297.69 4.65 o 9 3 2 1.38 5.53 2.75 o 10 3 2 13.50 11.59 2.72 o 11 3 2 168.43 177.74 7.02 o 12 3 2 43.40 38.93 3.03 o 13 3 2 6.08 9.41 2.45 o -13 4 2 4.86 5.57 2.90 o -12 4 2 14.81 13.08 3.34 o -11 4 2 29.39 26.94 2.14 o -10 4 2 253.02 231.59 4.99 o -9 4 2 301.44 298.32 4.09 o -8 4 2 62.92 74.56 2.00 o -7 4 2 276.30 268.42 3.11 o -6 4 2 0.45 1.79 0.54 o -5 4 2 3.86 2.94 0.65 o -4 4 2 278.60 277.15 2.79 o -3 4 2 2.86 3.42 1.22 o -2 4 2 18.96 21.37 1.86 o -1 4 2 30.11 23.93 2.77 o 0 4 2 142.68 138.47 2.16 o 1 4 2 144.04 143.80 2.40 o 2 4 2 203.70 208.82 2.67 o 3 4 2 68.93 64.25 1.57 o 4 4 2 2.14 6.01 1.22 o 5 4 2 1528.64 1564.77 14.32 o 6 4 2 353.78 361.45 4.85 o 7 4 2 152.92 156.56 5.47 o 8 4 2 10.79 10.69 2.82 o 9 4 2 177.50 175.85 6.49 o 10 4 2 64.22 64.40 4.98 o 11 4 2 121.00 133.04 6.25 o 12 4 2 18.51 15.47 2.39 o -12 5 2 4.15 2.58 1.44 o -11 5 2 13.21 10.99 2.09 o -10 5 2 1.84 1.71 1.34 o -9 5 2 107.83 96.48 3.50 o -8 5 2 137.39 122.36 5.81 o -7 5 2 470.67 489.09 5.17 o -6 5 2 68.93 60.71 2.19 o -5 5 2 23.09 19.95 2.31 o -4 5 2 0.27 2.20 0.94 o -3 5 2 412.11 411.01 4.56 o -2 5 2 56.46 61.91 3.11 o -1 5 2 89.90 83.46 4.34 o 0 5 2 80.68 93.23 3.63 o 1 5 2 138.22 135.87 2.99 o 2 5 2 29.15 27.74 1.52 o 3 5 2 2.22 1.21 0.72 o 4 5 2 175.54 191.62 6.90 o 5 5 2 308.32 334.15 4.24 o 6 5 2 38.44 36.95 2.51 o 7 5 2 13.08 12.58 1.98 o 8 5 2 0.11 4.05 1.60 o 9 5 2 23.59 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