#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:00:20 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180896 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/36/2103697.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_2103697_Fobs loop_ _publ_author_name 'Xia, Aibing' 'Selegue, John P.' 'Carrillo, Alberto' 'Patrick, Brian O.' 'Parkin, Sean' 'Brock, Carolyn Pratt' _publ_section_title ; Two fluoradene derivatives: pseudosymmetry, eccentric ellipsoids and a phase transition ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 507 _journal_page_last 516 _journal_volume 57 _journal_year 2001 _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 109.240 _cell_angle_gamma 90.000 _cell_length_a 15.3720 _cell_length_b 15.4140 _cell_length_c 17.0040 _exptl_crystal_F_000 1680.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file bs0015Fldnb2csup5.hkl _cod_data_source_block Fldnb2c #BEGIN Tags that were not found in dictionaries: _shelx_title ' k00037 (FLDNB2)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 232.33 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, 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 1487.95 1201.62 17.96 o 4 0 0 16.22 25.55 2.07 o 5 0 0 2207.63 1935.71 25.55 o 6 0 0 5121.65 5372.75 79.42 o 7 0 0 2155.37 2272.03 33.84 o 8 0 0 398.44 434.38 9.67 o 9 0 0 1254.87 1254.79 24.86 o 10 0 0 17.05 23.48 3.45 o 11 0 0 271.98 301.79 10.36 o 12 0 0 1012.73 965.44 32.46 o 13 0 0 1501.04 1627.71 62.15 o 14 0 0 660.74 595.98 36.60 o 15 0 0 15.63 -2.76 11.05 o 16 0 0 142.79 207.87 37.29 o 1 1 0 16.22 17.29 0.98 o 2 1 0 27221.69 26944.29 315.66 o 3 1 0 238.75 196.37 2.81 o 4 1 0 7810.77 7740.75 67.30 o 5 1 0 917.49 794.61 8.95 o 6 1 0 1291.55 1185.03 12.18 o 7 1 0 208.99 188.18 6.22 o 8 1 0 177.38 171.31 3.91 o 9 1 0 355.89 328.54 6.97 o 10 1 0 934.57 899.15 14.93 o 11 1 0 21.09 33.95 11.74 o 12 1 0 425.17 447.50 16.23 o 13 1 0 195.71 198.70 6.97 o 14 1 0 36.84 25.59 4.39 o 15 1 0 2.23 16.79 9.44 o 16 1 0 0.03 -9.53 24.17 o 0 2 0 15893.73 16072.92 251.14 o 1 2 0 0.40 0.69 1.46 o 2 2 0 180.69 234.57 10.36 o 3 2 0 825.64 655.89 7.07 o 4 2 0 23.10 19.05 1.95 o 5 2 0 43.72 38.75 2.30 o 6 2 0 343.49 349.70 5.87 o 7 2 0 0.76 4.39 2.76 o 8 2 0 1352.34 1569.39 33.49 o 9 2 0 20.56 31.66 2.93 o 10 2 0 4188.24 4257.63 87.60 o 11 2 0 403.74 380.39 9.62 o 12 2 0 2188.63 2221.14 56.25 o 13 2 0 25.69 24.35 4.49 o 14 2 0 1.49 5.41 7.25 o 15 2 0 19.51 23.59 12.43 o 16 2 0 0.33 -6.23 15.92 o 17 2 0 2.17 -15.19 15.88 o 1 3 0 0.21 7.32 3.11 o 2 3 0 3867.85 4061.84 42.22 o 3 3 0 374.49 324.60 5.11 o 4 3 0 3169.73 3091.02 44.20 o 5 3 0 354.27 296.65 4.31 o 6 3 0 7486.89 7816.60 70.45 o 7 3 0 11.69 4.21 3.11 o 8 3 0 107.82 144.04 4.31 o 9 3 0 218.65 242.40 6.29 o 10 3 0 49.99 66.98 4.47 o 11 3 0 1199.57 1179.14 25.71 o 12 3 0 353.15 371.79 11.45 o 13 3 0 253.24 256.58 9.44 o 14 3 0 252.23 250.41 12.94 o 15 3 0 25.60 22.44 12.09 o 16 3 0 106.59 107.93 23.65 o 17 3 0 4.67 -15.88 15.88 o 0 4 0 0.82 62.77 16.92 o 1 4 0 4.94 16.93 3.02 o 2 4 0 8584.53 8318.49 95.06 o 3 4 0 167.36 138.34 6.91 o 4 4 0 752.24 683.46 9.51 o 5 4 0 413.77 388.73 6.56 o 6 4 0 2004.71 2279.25 22.94 o 7 4 0 2.46 4.21 4.49 o 8 4 0 166.20 131.92 3.96 o 9 4 0 99.32 103.13 4.49 o 10 4 0 2.39 7.70 3.31 o 11 4 0 36.51 41.28 4.71 o 12 4 0 1191.43 1245.74 32.68 o 13 4 0 608.80 610.43 19.02 o 14 4 0 24.08 44.83 15.88 o 15 4 0 72.04 89.01 23.13 o 16 4 0 59.23 66.18 34.53 o 1 5 0 156.46 124.89 4.26 o 2 5 0 7364.12 7447.29 203.38 o 3 5 0 811.49 819.12 11.41 o 4 5 0 902.95 871.75 14.16 o 5 5 0 39.54 39.80 4.14 o 6 5 0 212.15 248.36 5.60 o 7 5 0 272.68 277.14 5.97 o 8 5 0 444.17 427.42 8.13 o 9 5 0 317.94 299.48 8.29 o 10 5 0 69.99 86.83 4.97 o 11 5 0 404.21 417.13 12.39 o 12 5 0 789.02 708.86 20.90 o 13 5 0 46.11 40.45 5.47 o 14 5 0 1360.67 1322.11 103.73 o 15 5 0 25.06 72.75 21.40 o 16 5 0 43.19 -0.84 62.50 o 0 6 0 289.53 240.78 7.28 o 1 6 0 350.15 347.08 15.19 o 2 6 0 14.05 18.26 7.94 o 3 6 0 161.08 149.56 11.05 o 4 6 0 5582.28 5640.58 74.93 o 5 6 0 48.55 46.19 4.13 o 6 6 0 3393.64 3755.16 59.82 o 7 6 0 281.36 310.44 9.67 o 8 6 0 2642.05 2789.76 40.49 o 9 6 0 192.91 181.54 9.67 o 10 6 0 1664.95 1773.28 37.91 o 11 6 0 109.69 112.24 6.11 o 12 6 0 32.10 40.60 6.91 o 13 6 0 29.60 19.41 6.97 o 14 6 0 30.34 9.59 8.54 o 15 6 0 103.50 133.53 27.07 o 16 6 0 554.75 667.80 168.50 o 1 7 0 42.60 43.45 4.68 o 2 7 0 122.82 75.23 8.98 o 3 7 0 636.08 602.98 9.51 o 4 7 0 574.49 724.92 10.22 o 5 7 0 472.85 409.52 9.73 o 6 7 0 3178.40 3590.11 59.08 o 7 7 0 296.08 263.82 8.26 o 8 7 0 626.93 555.12 22.44 o 9 7 0 406.03 401.32 11.45 o 10 7 0 994.73 1020.50 39.36 o 11 7 0 589.88 626.36 20.07 o 12 7 0 1329.08 1368.07 44.96 o 13 7 0 0.12 -2.24 6.38 o 14 7 0 2.61 0.95 7.41 o 15 7 0 29.29 8.31 13.76 o 0 8 0 2374.20 2457.79 55.25 o 1 8 0 932.48 885.25 45.23 o 2 8 0 2757.35 2765.98 34.18 o 3 8 0 2.34 9.24 3.55 o 4 8 0 224.24 252.46 11.39 o 5 8 0 530.68 531.79 11.10 o 6 8 0 317.48 328.46 8.45 o 7 8 0 115.97 104.43 10.36 o 8 8 0 0.01 7.96 4.49 o 9 8 0 165.07 155.17 12.09 o 10 8 0 0.64 8.56 7.94 o 11 8 0 746.42 642.89 21.73 o 12 8 0 163.88 165.74 13.91 o 13 8 0 97.40 90.31 12.01 o 14 8 0 127.89 144.40 18.61 o 15 8 0 243.83 273.47 72.51 o 1 9 0 235.01 263.11 8.98 o 2 9 0 1074.73 1066.54 20.38 o 3 9 0 144.48 127.61 6.57 o 4 9 0 190.46 206.96 7.11 o 5 9 0 305.89 345.70 8.94 o 6 9 0 278.55 265.24 9.12 o 7 9 0 1259.56 1211.56 28.70 o 8 9 0 0.01 3.14 4.49 o 9 9 0 30.21 32.88 5.87 o 10 9 0 126.85 117.30 7.60 o 11 9 0 0.30 8.83 10.01 o 12 9 0 23.19 18.54 26.93 o 13 9 0 11.75 5.13 11.10 o 14 9 0 0.49 9.36 17.26 o 15 9 0 5.28 35.91 41.44 o 0 10 0 504.37 538.66 24.86 o 1 10 0 34.23 37.98 6.22 o 2 10 0 62.48 74.28 9.67 o 3 10 0 1.02 13.92 5.00 o 4 10 0 158.96 141.17 7.00 o 5 10 0 452.52 433.87 12.64 o 6 10 0 549.56 520.60 15.24 o 7 10 0 1.54 -0.55 5.75 o 8 10 0 545.74 567.70 17.70 o 9 10 0 251.92 235.73 10.95 o 10 10 0 792.64 783.38 38.67 o 11 10 0 548.71 551.01 34.17 o 12 10 0 0.26 15.97 24.17 o 13 10 0 23.47 4.43 11.10 o 14 10 0 8.20 3.45 13.81 o 1 11 0 0.34 9.67 6.91 o 2 11 0 213.13 176.79 8.98 o 3 11 0 137.23 136.05 13.12 o 4 11 0 24.93 28.29 10.70 o 5 11 0 63.43 49.81 5.23 o 6 11 0 17.76 31.66 5.49 o 7 11 0 866.91 855.81 28.21 o 8 11 0 2003.71 2065.53 60.62 o 9 11 0 571.73 621.86 27.34 o 10 11 0 225.34 237.78 18.57 o 11 11 0 0.23 7.39 14.50 o 12 11 0 1.17 27.74 16.38 o 13 11 0 29.47 49.11 24.36 o 0 12 0 29.30 31.08 9.67 o 1 12 0 120.16 135.35 10.36 o 2 12 0 1366.95 1365.98 40.74 o 3 12 0 58.69 53.87 6.91 o 4 12 0 701.64 672.60 25.88 o 5 12 0 884.12 865.37 29.33 o 6 12 0 428.21 448.42 20.95 o 7 12 0 66.88 85.60 15.54 o 8 12 0 996.07 1054.78 74.73 o 9 12 0 9.16 34.18 12.09 o 10 12 0 305.45 333.65 46.27 o 11 12 0 79.86 86.13 24.86 o 12 12 0 112.75 103.73 19.65 o 13 12 0 41.66 54.46 19.86 o 1 13 0 67.46 53.87 9.67 o 2 13 0 133.80 131.21 15.19 o 3 13 0 0.06 0.00 7.60 o 4 13 0 393.95 368.08 22.79 o 5 13 0 1628.51 1767.04 80.09 o 6 13 0 195.33 191.18 11.69 o 7 13 0 37.01 59.19 17.58 o 8 13 0 143.69 65.95 13.44 o 9 13 0 190.29 166.47 22.93 o 10 13 0 238.26 192.84 27.97 o 11 13 0 0.07 15.54 16.57 o 12 13 0 216.75 160.44 39.29 o 0 14 0 205.42 231.35 20.03 o 1 14 0 85.62 84.94 10.36 o 2 14 0 26.88 33.15 13.12 o 3 14 0 439.83 456.48 33.84 o 4 14 0 1094.88 1094.58 64.22 o 5 14 0 41.81 40.40 22.44 o 6 14 0 117.50 145.25 22.85 o 7 14 0 218.92 246.04 35.40 o 8 14 0 86.47 96.20 17.36 o 9 14 0 25.48 26.98 15.31 o 10 14 0 0.65 21.72 25.55 o 11 14 0 34.26 30.90 50.76 o 1 15 0 13.43 -1.38 11.74 o 2 15 0 3.84 15.19 10.36 o 3 15 0 0.01 9.67 19.34 o 4 15 0 67.22 48.34 15.19 o 5 15 0 34.77 59.20 49.38 o 6 15 0 481.23 505.68 60.95 o 7 15 0 1.15 -13.67 16.57 o 8 15 0 61.38 47.46 21.53 o 9 15 0 0.01 -9.33 13.99 o 0 16 0 356.74 300.40 104.28 o 1 16 0 3.67 0.69 17.26 o 2 16 0 32.74 58.01 16.57 o 3 16 0 83.54 85.63 15.88 o 4 16 0 7.58 26.93 26.24 o 5 16 0 44.45 34.04 16.84 o 6 16 0 236.10 262.99 50.52 o 7 16 0 3.95 -2.00 19.41 o 8 16 0 12.94 22.79 37.29 o 1 17 0 209.59 164.36 29.70 o 2 17 0 24.03 53.87 24.86 o 3 17 0 15.23 35.22 20.03 o 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4.80 o 15 3 1 2.69 25.46 19.68 o 16 3 1 1.28 22.61 27.28 o -17 4 1 0.34 -17.96 18.65 o -16 4 1 608.00 660.07 104.96 o -15 4 1 4.86 18.57 12.61 o -14 4 1 314.83 254.96 15.06 o -13 4 1 155.10 156.76 7.07 o -12 4 1 792.03 749.18 21.07 o -11 4 1 339.85 369.36 10.45 o -10 4 1 635.46 642.80 14.93 o -9 4 1 16.91 6.77 3.45 o -8 4 1 107.27 121.28 3.91 o -7 4 1 1145.31 1157.42 12.76 o -6 4 1 2194.49 2158.44 22.81 o -5 4 1 921.62 861.31 11.41 o -4 4 1 299.57 346.20 7.07 o -3 4 1 565.82 516.09 7.94 o -2 4 1 536.84 521.34 19.68 o -1 4 1 3517.39 3048.82 37.91 o 0 4 1 21992.28 21967.15 245.11 o 1 4 1 10.96 18.52 2.16 o 2 4 1 1600.39 1620.36 18.08 o 3 4 1 134.32 116.92 3.15 o 4 4 1 1.43 37.03 2.93 o 5 4 1 994.11 918.98 9.93 o 6 4 1 1904.03 2015.25 18.92 o 7 4 1 154.36 167.00 6.91 o 8 4 1 461.02 414.33 9.19 o 9 4 1 394.34 388.44 8.26 o 10 4 1 389.66 374.00 9.94 o 11 4 1 389.15 372.84 11.10 o 12 4 1 1032.57 1059.47 28.83 o 13 4 1 132.70 129.60 7.92 o 14 4 1 9.56 15.97 7.94 o 15 4 1 29.79 38.08 14.16 o 16 4 1 64.02 57.01 51.79 o -16 5 1 205.16 124.07 72.51 o -15 5 1 84.33 58.40 15.38 o -14 5 1 380.22 342.92 19.91 o -13 5 1 0.90 5.07 4.43 o -12 5 1 29.40 47.69 5.05 o -11 5 1 0.49 13.24 7.60 o -10 5 1 282.88 270.72 12.78 o -9 5 1 9.95 2.39 4.83 o -8 5 1 45.17 81.26 4.83 o -7 5 1 744.19 705.00 12.58 o -6 5 1 4.59 0.74 3.64 o -5 5 1 568.98 535.18 16.57 o -4 5 1 6378.39 6254.71 66.43 o -3 5 1 241.65 257.10 12.43 o -2 5 1 15701.36 16071.07 224.83 o -1 5 1 0.28 -3.09 3.09 o 0 5 1 10132.38 10619.40 106.00 o 1 5 1 35.33 26.40 8.29 o 2 5 1 8393.44 8113.56 91.26 o 3 5 1 702.47 626.03 8.45 o 4 5 1 291.34 300.15 5.11 o 5 5 1 24.92 22.10 3.02 o 6 5 1 844.57 875.11 10.42 o 7 5 1 8.91 9.44 2.47 o 8 5 1 690.66 623.16 11.60 o 9 5 1 0.31 6.96 3.80 o 10 5 1 91.54 93.33 4.71 o 11 5 1 55.28 61.71 4.87 o 12 5 1 680.96 686.01 20.73 o 13 5 1 324.15 352.66 18.48 o 14 5 1 197.16 146.97 14.93 o 15 5 1 3.87 26.26 27.28 o 16 5 1 7.17 -4.14 19.34 o -16 6 1 98.20 79.42 35.22 o -15 6 1 14.11 -12.52 42.13 o -14 6 1 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