#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:21:09 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180853 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/84/2018484.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_2018484_Fobs loop_ _publ_author_name 'Tillmann, Jan' 'Lerner, Hans-Wolfram' 'Sinke, Tanja' 'Bolte, Michael' _publ_section_title ; Analysis of geometric parameters and packing considerations for triphenylboroxine derivatives, with tris(pentafluorophenyl)boroxine as an example ; _journal_coeditor_code SK3434 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o204 _journal_page_last o208 _journal_volume 68 _journal_year 2012 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.846 _cell_angle_gamma 90.000 _cell_length_a 16.8250 _cell_length_b 13.1810 _cell_length_c 8.1049 _exptl_crystal_F_000 1128.00 _reflns_d_resolution_high 0.8214 _cod_data_source_file sk3434Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa1389 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 347.32 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 1373.44 1397.35 50.61 o 6 0 0 7.15 10.87 25.84 o 8 0 0 4.10 29.70 22.75 o 10 0 0 6.72 12.68 23.93 o 12 0 0 0.67 16.07 23.88 o 14 0 0 381.74 383.81 35.24 o 16 0 0 5.93 61.92 31.62 o 18 0 0 33316.59 35415.10 158.91 o 20 0 0 42.11 193.51 31.99 o 3 1 0 8539.21 8807.14 237.02 o 5 1 0 858.38 802.77 26.70 o 7 1 0 1646.94 1519.06 27.23 o 9 1 0 10247.43 9892.58 173.73 o 11 1 0 684.29 607.50 23.47 o 13 1 0 303.60 298.47 25.16 o 15 1 0 78.36 102.51 20.49 o 17 1 0 9.32 15.94 20.45 o 19 1 0 4.54 44.70 24.08 o 2 2 0 1377.52 1332.29 59.73 o 4 2 0 814.09 808.58 27.76 o 6 2 0 26329.36 25362.45 1352.51 o 8 2 0 609.80 608.29 36.78 o 10 2 0 244.41 229.05 19.34 o 12 2 0 2661.16 2736.32 36.76 o 14 2 0 425.56 439.12 29.24 o 16 2 0 25.17 46.60 19.60 o 18 2 0 917.73 932.69 23.92 o 20 2 0 88.68 99.73 21.02 o 1 3 0 329.29 346.59 55.13 o 3 3 0 504.70 482.76 28.92 o 5 3 0 991.83 938.05 27.45 o 7 3 0 3101.57 3165.06 141.86 o 9 3 0 2560.60 2853.88 117.04 o 11 3 0 533.05 515.66 21.42 o 13 3 0 59.76 56.81 17.67 o 15 3 0 81.10 73.24 18.06 o 17 3 0 14.34 -15.26 19.94 o 19 3 0 16.25 33.84 17.48 o 0 4 0 1139.68 966.12 67.13 o 2 4 0 1085.74 958.62 44.08 o 4 4 0 251.33 283.24 22.52 o 6 4 0 161.35 158.03 18.11 o 8 4 0 1632.01 1727.18 29.43 o 10 4 0 731.30 779.94 21.01 o 12 4 0 422.07 529.24 20.42 o 14 4 0 138.47 137.52 16.90 o 16 4 0 57.67 64.84 22.76 o 18 4 0 3.22 14.82 18.09 o 1 5 0 4324.92 4749.13 115.82 o 3 5 0 80.38 63.10 27.17 o 5 5 0 531.27 480.75 27.45 o 7 5 0 91.15 93.95 16.40 o 9 5 0 915.43 942.57 33.03 o 11 5 0 0.02 -7.40 15.44 o 13 5 0 19.52 34.32 13.81 o 15 5 0 142.51 174.46 19.45 o 17 5 0 111.51 137.72 16.96 o 19 5 0 114.50 142.13 26.57 o 0 6 0 12938.06 13322.82 735.98 o 2 6 0 3126.56 3113.10 273.05 o 4 6 0 818.05 819.92 22.59 o 6 6 0 1442.58 1411.78 27.85 o 8 6 0 872.60 840.03 30.45 o 10 6 0 251.26 249.85 16.73 o 12 6 0 392.58 379.84 18.66 o 14 6 0 18.03 37.12 16.09 o 16 6 0 395.21 413.77 18.70 o 18 6 0 1434.87 1306.31 156.92 o 1 7 0 954.37 1121.32 42.30 o 3 7 0 5625.69 6012.11 156.75 o 5 7 0 1577.43 1514.28 49.76 o 7 7 0 985.59 836.76 32.20 o 9 7 0 595.78 620.64 34.30 o 11 7 0 67.34 58.59 15.54 o 13 7 0 1.37 0.22 15.28 o 15 7 0 1880.53 1760.10 111.46 o 17 7 0 77.95 88.94 18.69 o 0 8 0 2482.35 3540.08 273.22 o 2 8 0 1.01 6.55 15.73 o 4 8 0 1.34 6.32 12.48 o 6 8 0 1457.86 1517.41 39.37 o 8 8 0 9.94 56.07 13.04 o 10 8 0 86.28 94.01 15.69 o 12 8 0 7.97 6.64 13.58 o 14 8 0 75.57 78.85 18.16 o 16 8 0 0.02 0.26 18.22 o 1 9 0 55.98 52.64 15.16 o 3 9 0 255.79 283.00 15.11 o 5 9 0 1.06 15.17 11.22 o 7 9 0 264.19 263.14 14.32 o 9 9 0 58842.61 61932.80 1580.60 o 11 9 0 499.58 508.29 17.06 o 13 9 0 440.90 418.70 16.71 o 15 9 0 48.02 41.71 14.72 o 0 10 0 15972.41 16488.02 1495.52 o 2 10 0 440.12 458.94 19.10 o 4 10 0 405.20 370.26 13.90 o 6 10 0 2693.34 2716.95 75.58 o 8 10 0 1.94 3.65 13.81 o 10 10 0 81.95 689.30 106.69 o 12 10 0 2469.53 2549.51 54.00 o 14 10 0 62.20 57.39 15.42 o 1 11 0 0.05 17.31 12.87 o 3 11 0 1064.72 946.78 38.13 o 5 11 0 151.88 155.34 11.53 o 7 11 0 162.59 147.58 12.87 o 9 11 0 2326.07 2361.79 52.57 o 11 11 0 529.61 618.59 36.66 o 13 11 0 881.25 864.37 20.08 o 0 12 0 67.19 43.72 18.41 o 2 12 0 80.99 91.07 13.12 o 4 12 0 12.67 19.45 11.13 o 6 12 0 308.66 302.88 13.67 o 8 12 0 13.92 12.00 11.93 o 10 12 0 14.53 39.73 13.75 o 12 12 0 39.54 105.28 13.74 o 1 13 0 717.26 736.34 23.31 o 3 13 0 168.82 130.24 13.52 o 5 13 0 4.83 -1.14 12.55 o 7 13 0 173.88 166.02 12.72 o 9 13 0 381.13 382.95 16.16 o 11 13 0 29.64 30.04 15.43 o 0 14 0 1384.94 1330.22 24.48 o 2 14 0 51.50 50.25 11.29 o 4 14 0 135.42 148.16 13.06 o 6 14 0 101.07 96.15 13.21 o 8 14 0 85.78 98.83 13.21 o 10 14 0 164.84 210.88 84.09 o 1 15 0 388.24 355.28 21.26 o 3 15 0 591.28 632.02 16.10 o 5 15 0 0.16 28.36 11.67 o 7 15 0 43.43 50.02 11.13 o 0 16 0 283.55 267.64 17.55 o -19 1 1 84.49 109.10 34.99 o -17 1 1 423.23 411.11 40.94 o -15 1 1 373.79 366.61 18.93 o -13 1 1 11.97 15.57 16.35 o -11 1 1 1281.06 1234.23 21.72 o -9 1 1 8.85 2.10 15.40 o -7 1 1 757.88 778.20 22.77 o -5 1 1 237.96 253.81 22.64 o -3 1 1 562.02 686.14 25.49 o 3 1 1 922.86 903.62 30.26 o 5 1 1 34.77 30.19 18.00 o 7 1 1 5019.13 4768.73 97.88 o 9 1 1 165.74 156.92 16.08 o 11 1 1 1091.08 1023.28 21.74 o 13 1 1 243.87 249.96 15.45 o 15 1 1 105.11 101.88 17.75 o 17 1 1 85.18 81.96 22.30 o 19 1 1 31.52 48.69 21.78 o -20 2 1 444.56 458.40 35.52 o -18 2 1 3.26 15.86 17.89 o -16 2 1 2.77 11.92 17.47 o -14 2 1 1028.69 1054.64 20.96 o -12 2 1 1504.15 1349.98 23.21 o -10 2 1 1895.55 1794.30 43.74 o -8 2 1 4632.35 4916.79 124.29 o -6 2 1 522.86 476.93 20.60 o -4 2 1 10.53 12.30 20.42 o -2 2 1 9865.71 10105.76 273.45 o 0 2 1 332.74 302.11 23.43 o 2 2 1 2364.10 2284.40 57.03 o 4 2 1 8920.15 9218.59 458.57 o 6 2 1 6322.02 6301.38 176.77 o 8 2 1 3553.21 3688.94 129.21 o 10 2 1 3193.53 3326.02 111.45 o 12 2 1 11.98 17.92 13.60 o 14 2 1 71.34 78.57 13.96 o 16 2 1 818.73 828.93 79.72 o 18 2 1 42.22 45.92 20.21 o 20 2 1 143.35 138.93 25.89 o -19 3 1 1.27 -16.10 18.54 o -17 3 1 12.23 22.65 16.03 o -15 3 1 353.83 369.86 17.26 o -13 3 1 191.37 175.30 14.47 o -11 3 1 33917.18 33221.83 600.44 o -9 3 1 636.14 644.78 20.49 o -7 3 1 28.15 27.95 16.49 o -5 3 1 162.30 141.68 19.95 o -3 3 1 2115.45 1982.67 49.15 o -1 3 1 2043.02 1813.12 58.47 o 1 3 1 2187.34 1995.30 126.45 o 3 3 1 151.29 160.76 18.41 o 5 3 1 1822.49 1926.07 77.65 o 7 3 1 83422.62 75863.14 4027.25 o 9 3 1 493.24 573.34 16.03 o 11 3 1 547.33 583.13 16.42 o 13 3 1 4.62 18.56 13.91 o 15 3 1 58.40 55.44 16.78 o 17 3 1 6.74 22.57 17.24 o 19 3 1 59.26 59.35 21.28 o -18 4 1 14.40 16.31 16.23 o -16 4 1 3.65 10.18 15.28 o -14 4 1 526.40 490.67 17.85 o -12 4 1 366.99 313.89 17.50 o -10 4 1 193.05 172.34 15.18 o -8 4 1 2186.33 1914.05 26.90 o -6 4 1 154.28 152.03 17.75 o -4 4 1 1075.81 1123.14 28.46 o -2 4 1 34545.38 33868.84 1360.97 o 0 4 1 817.99 870.45 24.67 o 2 4 1 0.07 0.84 17.44 o 4 4 1 15285.42 14124.78 306.47 o 6 4 1 1477.65 1593.49 53.45 o 8 4 1 916.94 910.46 22.60 o 10 4 1 6.60 10.60 13.34 o 12 4 1 0.23 3.27 15.14 o 14 4 1 104.99 112.03 18.36 o 16 4 1 2536.70 2442.79 53.94 o 18 4 1 39.90 47.80 21.49 o -19 5 1 12.61 13.40 17.21 o -17 5 1 1242.62 1352.17 23.28 o -15 5 1 150.27 161.95 17.32 o -13 5 1 235.82 233.09 15.23 o -11 5 1 6117.31 6023.35 331.45 o -9 5 1 219.20 215.65 14.75 o -7 5 1 63.05 64.01 16.47 o -5 5 1 25701.41 23569.62 1810.31 o -3 5 1 3469.15 3312.16 214.00 o -1 5 1 2673.19 2585.53 107.38 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445.86 413.17 17.64 o -3 9 1 265.70 255.38 14.89 o -1 9 1 134.62 117.45 19.13 o 1 9 1 299.50 260.45 20.20 o 3 9 1 166.34 168.83 12.38 o 5 9 1 309.93 340.90 15.98 o 7 9 1 2189.82 2418.14 58.91 o 9 9 1 69.30 87.12 16.39 o 11 9 1 95.28 102.75 13.65 o 13 9 1 258.08 254.54 16.30 o 15 9 1 0.26 8.38 13.76 o -14 10 1 14.32 27.39 12.49 o -12 10 1 429.31 396.68 15.68 o -10 10 1 906.09 920.25 40.24 o -8 10 1 781.07 808.07 17.84 o -6 10 1 65.78 73.19 13.48 o -4 10 1 131.63 137.89 12.72 o -2 10 1 6987.41 7662.86 212.19 o 0 10 1 130.70 135.50 17.22 o 2 10 1 101.09 101.90 12.39 o 4 10 1 54.66 59.04 14.55 o 6 10 1 1268.40 1206.65 75.33 o 8 10 1 969.17 937.29 26.14 o 10 10 1 146.23 157.46 13.74 o 12 10 1 890.23 867.23 25.54 o 14 10 1 297.38 263.76 17.34 o -13 11 1 46.01 49.91 10.66 o -11 11 1 6440.89 6031.35 170.14 o -9 11 1 2.39 1.16 12.06 o -7 11 1 9.12 21.34 12.56 o -5 11 1 452.16 402.73 15.43 o -3 11 1 1721.85 1686.91 74.45 o -1 11 1 1481.05 1427.36 44.39 o 1 11 1 304.52 219.32 15.29 o 3 11 1 51.73 55.20 11.57 o 5 11 1 126.43 129.19 11.98 o 7 11 1 10442.28 10473.10 260.22 o 9 11 1 13.89 7.14 12.20 o 11 11 1 112.70 108.53 14.86 o 13 11 1 271.48 294.61 24.78 o -12 12 1 653.51 657.95 21.23 o -10 12 1 474.58 469.68 15.96 o -8 12 1 124.00 137.89 12.02 o -6 12 1 90.25 91.05 10.68 o -4 12 1 300.19 288.53 12.61 o -2 12 1 10709.38 9469.69 356.05 o 0 12 1 163.12 131.76 12.69 o 2 12 1 1.96 0.18 12.11 o 4 12 1 418.19 361.10 14.11 o 6 12 1 1104.10 1062.66 50.43 o 8 12 1 1126.90 1051.89 53.13 o 10 12 1 111.13 106.89 12.40 o 12 12 1 64.64 62.04 14.01 o -11 13 1 1226.59 1265.06 30.13 o -9 13 1 0.54 -4.23 11.38 o -7 13 1 5.17 17.20 10.33 o -5 13 1 696.20 602.00 12.76 o -3 13 1 6.94 9.38 13.11 o -1 13 1 24.61 27.88 10.90 o 1 13 1 1818.44 1450.00 66.14 o 3 13 1 12.21 25.30 11.01 o 5 13 1 1.64 9.92 12.90 o 7 13 1 1877.46 1885.54 49.75 o 9 13 1 10.89 18.21 12.62 o 11 13 1 1.34 5.41 12.51 o -8 14 1 703.77 624.69 19.24 o -6 14 1 142.01 128.41 11.70 o -4 14 1 101.44 97.49 10.29 o -2 14 1 1434.01 1211.59 39.24 o 0 14 1 76.04 62.43 13.73 o 2 14 1 83.29 70.94 16.02 o 4 14 1 1980.31 1867.35 56.89 o 6 14 1 35.34 46.89 14.30 o 8 14 1 14.81 32.21 14.46 o -5 15 1 512.99 520.78 13.21 o -3 15 1 74.14 69.03 10.86 o -1 15 1 100.63 102.42 12.70 o 1 15 1 191.78 205.08 19.21 o 3 15 1 75.24 97.19 11.85 o 5 15 1 336.89 372.89 15.54 o -20 0 2 9.69 17.50 28.47 o -18 0 2 128.30 159.78 29.65 o -16 0 2 245.75 166.24 30.13 o -14 0 2 12.49 25.23 23.83 o -12 0 2 4.99 13.81 21.17 o -10 0 2 1325.55 1241.15 25.50 o -8 0 2 355.39 394.08 26.42 o -6 0 2 263.66 373.75 24.59 o -2 0 2 1590.12 1889.02 51.98 o 0 0 2 1014.30 1054.33 37.07 o 2 0 2 3414.60 3425.14 60.76 o 4 0 2 0.60 6.16 28.71 o 6 0 2 56.13 40.67 26.14 o 8 0 2 3225.23 2851.70 116.67 o 10 0 2 1047.36 919.58 60.52 o 12 0 2 79.76 73.34 17.87 o 14 0 2 67996.84 72621.41 4231.10 o 16 0 2 103.90 93.67 19.61 o 18 0 2 778.08 708.67 37.31 o -19 1 2 962.93 973.64 26.46 o -17 1 2 82.08 99.74 21.57 o -15 1 2 118.04 118.23 17.27 o -13 1 2 2493.43 2276.13 60.06 o -11 1 2 404.79 393.52 16.30 o -9 1 2 67.54 61.62 13.88 o -7 1 2 311.68 205.03 16.47 o -5 1 2 17.69 5.72 15.55 o -3 1 2 161.10 160.41 20.28 o -1 1 2 31700.83 32766.92 906.89 o 1 1 2 2043.57 2138.95 30.05 o 3 1 2 2269.65 2316.25 40.83 o 5 1 2 13018.69 12513.94 282.09 o 7 1 2 1484.35 1606.75 29.36 o 9 1 2 416.06 419.13 14.54 o 11 1 2 1153.39 1209.19 37.32 o 13 1 2 3.11 6.61 13.57 o 15 1 2 2.04 -1.26 15.13 o 17 1 2 3045.46 3044.44 69.74 o 19 1 2 26.04 44.18 20.47 o -20 2 2 18.76 -10.43 30.92 o -18 2 2 145.06 172.51 18.88 o -16 2 2 786.88 781.53 19.88 o -14 2 2 12.83 9.05 15.90 o -12 2 2 184.38 190.58 14.12 o -10 2 2 8539.43 8250.61 191.42 o -8 2 2 498.32 505.41 20.37 o -6 2 2 535.64 586.40 19.90 o -4 2 2 2855.43 2979.96 60.65 o -2 2 2 805.92 854.83 26.78 o 0 2 2 292.49 261.19 22.17 o 2 2 2 30233.58 31500.18 561.30 o 4 2 2 989.07 1069.27 29.32 o 6 2 2 1313.05 1442.01 22.66 o 8 2 2 5094.88 5850.29 147.65 o 10 2 2 732.80 646.74 24.12 o 12 2 2 6.69 13.59 13.18 o 14 2 2 686.72 686.37 19.72 o 16 2 2 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