#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015345.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_2015345_Fobs loop_ _publ_author_name 'Batsanov, Andrei S.' 'Collings, Jonathan C.' 'Marder, Todd B.' _publ_section_title ; Arene--perfluoroarene interactions in crystal engineering. XV. Ferrocene--decafluorobiphenyl (1/1) ; _journal_coeditor_code BG3003 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m229 _journal_page_last m231 _journal_volume 62 _journal_year 2006 _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 98.690 _cell_angle_gamma 90.000 _cell_length_a 13.3025 _cell_length_b 6.1690 _cell_length_c 23.0257 _exptl_crystal_F_000 1032.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file bg3003Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 03srv200 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 238.95 _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 2 0 0 13678.17 13894.36 265.62 o 4 0 0 19367.37 19521.71 373.87 o 6 0 0 6856.52 6927.68 150.22 o 8 0 0 3863.34 3576.60 94.54 o 10 0 0 11143.78 10799.88 238.92 o 12 0 0 2245.93 2080.81 101.13 o 14 0 0 238.48 110.45 60.94 o 16 0 0 271.15 324.40 86.64 o 1 1 0 24730.46 24082.14 279.17 o 3 1 0 10765.39 10917.03 133.46 o 5 1 0 2447.93 2671.12 54.52 o 7 1 0 4499.86 4068.24 70.95 o 9 1 0 7777.20 7388.82 120.11 o 11 1 0 15.44 -13.58 18.82 o 13 1 0 377.10 382.97 40.95 o 15 1 0 659.37 734.03 81.15 o 0 2 0 10519.41 10700.89 269.74 o 2 2 0 7527.16 7418.57 96.19 o 4 2 0 11510.91 11289.94 142.70 o 6 2 0 22842.90 22664.13 297.64 o 8 2 0 4438.33 4281.62 82.22 o 10 2 0 3780.44 3810.96 92.82 o 12 2 0 134.01 112.64 23.60 o 14 2 0 1143.33 1086.86 61.36 o 16 2 0 1039.51 998.46 76.93 o 1 3 0 886.04 835.46 30.18 o 3 3 0 442.04 709.00 20.86 o 5 3 0 4110.65 3912.95 68.84 o 7 3 0 2355.98 2144.67 55.12 o 9 3 0 684.37 608.80 34.39 o 11 3 0 711.37 739.74 39.53 o 13 3 0 1738.00 1889.47 68.19 o 15 3 0 736.58 680.86 67.15 o 0 4 0 9924.04 9390.13 183.46 o 2 4 0 4574.96 4230.86 69.19 o 4 4 0 4801.87 4529.00 73.31 o 6 4 0 3236.56 3016.97 69.70 o 8 4 0 3947.35 3532.37 81.92 o 10 4 0 5289.38 5366.30 126.04 o 12 4 0 206.19 182.20 42.96 o 14 4 0 1533.78 1477.73 107.49 o 1 5 0 334.70 344.39 22.08 o 3 5 0 713.82 756.35 30.76 o 5 5 0 219.92 187.50 23.59 o 7 5 0 2384.78 2282.93 63.76 o 9 5 0 1837.44 1656.82 64.45 o 11 5 0 1019.57 1116.25 114.13 o 13 5 0 60.96 -1.70 35.55 o 0 6 0 6825.56 6914.93 159.33 o 2 6 0 390.38 440.38 27.46 o 4 6 0 707.87 714.44 37.35 o 6 6 0 616.46 698.41 42.44 o 8 6 0 325.59 307.39 41.77 o 10 6 0 1271.21 1285.30 70.60 o 1 7 0 168.23 243.93 34.58 o 3 7 0 451.83 449.38 40.84 o 5 7 0 272.59 235.24 50.41 o 7 7 0 8.33 6.12 37.64 o 0 8 0 53.11 41.98 81.80 o -17 1 1 262.20 212.51 65.35 o -15 1 1 31.21 35.38 50.34 o -13 1 1 1750.61 1651.98 77.99 o -11 1 1 3262.30 3095.20 86.31 o -9 1 1 150.93 184.45 15.99 o -7 1 1 451.30 585.45 26.63 o -5 1 1 1862.93 1947.63 36.80 o -3 1 1 3191.48 3398.03 55.26 o -1 1 1 14662.59 15258.18 179.73 o 1 1 1 1487.17 1615.12 24.29 o 3 1 1 9.75 11.58 4.12 o 5 1 1 10827.40 11094.31 177.27 o 7 1 1 2276.31 2507.62 57.56 o 9 1 1 712.87 781.36 42.33 o 11 1 1 548.59 573.06 67.83 o 13 1 1 153.23 214.26 32.33 o 15 1 1 25.90 49.50 46.24 o -16 2 1 151.25 198.74 48.31 o -14 2 1 456.78 466.39 46.26 o -12 2 1 695.21 733.44 73.92 o -10 2 1 525.68 526.19 49.83 o -8 2 1 1650.03 1852.12 46.00 o -6 2 1 70.90 57.90 10.75 o -4 2 1 1412.77 1600.33 33.22 o -2 2 1 3308.48 3539.39 51.55 o 0 2 1 4336.11 4387.90 60.74 o 2 2 1 2637.74 2950.91 46.13 o 4 2 1 147.00 245.00 11.05 o 6 2 1 4493.07 4233.60 76.59 o 8 2 1 243.63 282.48 28.52 o 10 2 1 4085.64 4086.70 96.96 o 12 2 1 836.76 729.60 39.78 o 14 2 1 62.51 12.36 33.20 o 16 2 1 306.92 260.38 52.41 o -15 3 1 20.18 46.00 41.64 o -13 3 1 153.45 95.71 27.52 o -11 3 1 160.22 162.64 31.17 o -9 3 1 5.10 -4.69 17.18 o -7 3 1 93.43 91.39 16.26 o -5 3 1 938.95 999.36 36.01 o -3 3 1 169.97 198.04 11.62 o -1 3 1 287.46 278.39 14.56 o 1 3 1 192.39 180.97 10.20 o 3 3 1 8379.51 9225.82 122.97 o 5 3 1 134.73 240.61 13.50 o 7 3 1 46.75 83.29 14.00 o 9 3 1 10.84 14.27 18.52 o 11 3 1 306.62 348.57 27.93 o 13 3 1 57.23 76.74 26.72 o 15 3 1 53.81 -3.26 56.76 o -14 4 1 5.54 -34.89 40.46 o -12 4 1 338.51 350.45 32.94 o -10 4 1 629.25 609.69 38.13 o -8 4 1 116.51 107.02 18.13 o -6 4 1 3253.74 3636.49 79.69 o -4 4 1 1359.56 1419.29 38.40 o -2 4 1 748.73 759.58 24.07 o 0 4 1 406.76 431.12 18.35 o 2 4 1 6.43 1.06 9.47 o 4 4 1 443.00 444.19 20.42 o 6 4 1 441.74 381.78 22.87 o 8 4 1 515.88 472.98 27.44 o 10 4 1 1005.02 980.94 45.29 o 12 4 1 1281.56 1149.83 59.95 o 14 4 1 4.20 -5.99 44.10 o -13 5 1 49.23 91.41 38.46 o -11 5 1 691.63 761.05 51.24 o -9 5 1 26.44 19.39 23.62 o -7 5 1 253.39 241.65 21.47 o -5 5 1 190.78 195.24 19.05 o -3 5 1 30.18 45.80 15.20 o -1 5 1 120.96 116.69 13.54 o 1 5 1 88.50 101.55 13.01 o 3 5 1 83.57 67.63 14.14 o 5 5 1 122.69 111.86 20.11 o 7 5 1 310.86 319.02 24.21 o 9 5 1 94.62 134.79 27.53 o 11 5 1 470.60 485.66 42.26 o 13 5 1 142.30 155.40 39.86 o -10 6 1 445.24 401.24 59.51 o -8 6 1 6.36 -14.96 30.09 o -6 6 1 31.08 15.03 22.85 o -4 6 1 107.48 104.50 20.83 o -2 6 1 15.00 20.31 18.58 o 0 6 1 7528.51 7425.86 118.77 o 2 6 1 196.54 222.07 21.04 o 4 6 1 103.06 39.62 27.45 o 6 6 1 645.98 653.87 45.40 o 8 6 1 10.15 -29.13 32.32 o 10 6 1 17.43 -15.62 35.83 o -7 7 1 0.08 -17.48 37.45 o -5 7 1 435.57 446.41 46.87 o -3 7 1 75.69 64.19 37.05 o -1 7 1 105.52 92.84 26.67 o 1 7 1 1.23 45.16 31.41 o 3 7 1 3.16 32.36 32.99 o 5 7 1 451.49 509.40 45.06 o 7 7 1 15.67 30.40 39.87 o 0 8 1 118.54 80.30 81.02 o -16 0 2 471.14 594.01 97.82 o -14 0 2 2096.06 1928.84 149.16 o -12 0 2 1194.85 1103.66 70.87 o -10 0 2 62.40 42.77 17.89 o -8 0 2 5399.78 5630.56 131.98 o -6 0 2 11095.52 10788.89 220.60 o -4 0 2 943.09 966.55 29.94 o -2 0 2 1883.73 2168.61 48.33 o 0 0 2 3335.22 3333.39 54.28 o 2 0 2 57096.63 42665.71 982.55 o 4 0 2 3203.74 3168.58 96.09 o 6 0 2 36579.82 34955.49 679.12 o 8 0 2 2125.59 2087.16 66.65 o 10 0 2 2454.42 2456.40 116.11 o 12 0 2 1797.60 1734.43 129.74 o 14 0 2 462.66 409.48 75.66 o 16 0 2 2088.03 2157.70 178.97 o -17 1 2 771.58 769.15 87.79 o -15 1 2 1642.55 1647.90 106.74 o -13 1 2 3386.14 3500.02 121.13 o -11 1 2 4710.84 4623.94 152.75 o -9 1 2 1900.44 1653.58 46.99 o -7 1 2 20656.59 20263.20 314.21 o -5 1 2 16847.93 16886.40 240.14 o -3 1 2 25440.13 25540.81 378.78 o -1 1 2 9932.71 10496.69 125.86 o 1 1 2 30574.63 29290.37 338.87 o 3 1 2 14207.97 14362.10 184.63 o 5 1 2 9525.53 9492.73 142.94 o 7 1 2 5278.72 5312.92 100.82 o 9 1 2 3800.52 3653.17 77.22 o 11 1 2 403.23 387.04 29.98 o 13 1 2 1442.05 1459.49 73.54 o 15 1 2 114.82 278.11 41.46 o -16 2 2 25.80 10.10 49.74 o -14 2 2 1007.11 993.62 59.07 o -12 2 2 1379.01 1348.81 58.98 o -10 2 2 26.79 74.80 18.76 o -8 2 2 3393.70 3307.89 86.50 o -6 2 2 1692.02 1872.19 55.80 o -4 2 2 8686.02 8872.82 124.50 o -2 2 2 313.48 327.60 11.76 o 0 2 2 9073.36 9283.31 116.75 o 2 2 2 5480.60 5474.33 74.48 o 4 2 2 70.01 122.92 11.18 o 6 2 2 3627.32 3502.26 67.27 o 8 2 2 163.85 197.64 17.64 o 10 2 2 3460.32 3436.91 86.79 o 12 2 2 2907.19 2977.46 87.90 o 14 2 2 243.99 257.65 35.36 o 16 2 2 223.17 329.59 68.76 o -15 3 2 57.76 92.19 34.91 o -13 3 2 872.82 952.98 50.04 o -11 3 2 2621.83 2735.33 79.80 o -9 3 2 1114.42 1134.65 41.11 o -7 3 2 10194.30 10023.17 166.57 o -5 3 2 4186.23 4239.42 72.90 o -3 3 2 4030.09 4306.97 65.49 o -1 3 2 27972.18 25996.10 310.87 o 1 3 2 2322.05 2327.23 43.76 o 3 3 2 31054.50 31032.41 368.86 o 5 3 2 457.67 339.15 15.45 o 7 3 2 1558.35 1493.07 43.69 o 9 3 2 406.03 337.84 41.45 o 11 3 2 1157.57 1185.65 50.76 o 13 3 2 364.59 352.96 44.16 o 15 3 2 550.70 479.71 57.41 o -14 4 2 768.92 817.03 57.48 o -12 4 2 3.66 61.07 28.55 o -10 4 2 454.02 512.05 31.16 o -8 4 2 28.33 39.93 18.14 o -6 4 2 76.97 54.21 16.02 o -4 4 2 6124.31 6130.29 101.28 o -2 4 2 216.31 161.22 12.41 o 0 4 2 1259.52 1195.93 30.33 o 2 4 2 9593.29 9893.64 141.49 o 4 4 2 96.09 108.86 11.71 o 6 4 2 3575.84 3496.00 77.39 o 8 4 2 1266.02 1115.24 42.36 o 10 4 2 82.22 14.22 25.99 o 12 4 2 3417.86 3391.23 111.78 o 14 4 2 426.77 431.01 56.63 o -13 5 2 2595.33 2823.63 107.05 o -11 5 2 122.95 121.37 34.43 o -9 5 2 148.04 208.08 26.34 o -7 5 2 3580.29 3433.89 83.27 o -5 5 2 3714.62 3571.51 81.49 o -3 5 2 5025.67 4921.29 90.31 o -1 5 2 4096.25 3978.92 71.04 o 1 5 2 187.58 145.06 14.36 o 3 5 2 1159.92 1087.12 36.19 o 5 5 2 4822.24 4680.60 97.62 o 7 5 2 51.33 64.92 22.66 o 9 5 2 1433.47 1477.61 66.14 o 11 5 2 496.13 452.32 43.01 o 13 5 2 177.68 151.11 42.80 o -10 6 2 186.15 207.73 41.10 o -8 6 2 378.43 391.72 33.68 o -6 6 2 623.60 793.12 40.29 o -4 6 2 1298.50 1340.94 48.57 o -2 6 2 15.69 17.85 17.91 o 0 6 2 896.64 835.46 40.92 o 2 6 2 362.94 376.87 25.80 o 4 6 2 400.94 455.47 59.26 o 6 6 2 2165.32 2102.79 80.09 o 8 6 2 890.35 844.77 56.06 o 10 6 2 284.95 205.23 36.48 o -7 7 2 731.51 886.74 56.89 o -5 7 2 405.56 427.38 44.70 o -3 7 2 779.36 773.63 69.44 o -1 7 2 61.75 174.32 36.65 o 1 7 2 283.54 380.98 66.81 o 3 7 2 800.44 692.33 75.83 o 5 7 2 419.76 410.84 36.77 o 7 7 2 618.54 588.65 50.40 o -17 1 3 178.95 295.35 58.75 o -15 1 3 150.67 146.12 46.74 o -13 1 3 821.43 903.25 56.08 o -11 1 3 2212.16 2143.27 77.86 o -9 1 3 3945.30 3963.67 84.12 o -7 1 3 171.63 154.25 12.61 o -5 1 3 537.52 537.89 18.36 o -3 1 3 188.23 201.43 7.49 o -1 1 3 139.86 183.43 8.32 o 1 1 3 4877.09 5018.49 61.73 o 3 1 3 3780.51 3941.81 59.58 o 5 1 3 3785.77 3896.66 69.21 o 7 1 3 2666.45 2892.74 64.89 o 9 1 3 402.10 408.30 25.36 o 11 1 3 37.74 23.32 21.19 o 13 1 3 753.96 583.49 44.75 o 15 1 3 55.57 73.61 41.70 o -16 2 3 10.56 -34.05 46.63 o -14 2 3 146.69 78.09 36.25 o -12 2 3 1840.56 1778.88 82.45 o -10 2 3 74.41 109.51 20.14 o -8 2 3 2663.90 3051.75 82.52 o -6 2 3 47.25 55.51 11.10 o -4 2 3 3901.03 4243.43 94.18 o -2 2 3 51.90 45.99 5.24 o 0 2 3 5198.49 5526.70 74.39 o 2 2 3 6184.91 6640.23 88.17 o 4 2 3 229.31 223.13 17.06 o 6 2 3 287.17 331.40 20.12 o 8 2 3 277.93 286.26 20.82 o 10 2 3 3613.73 3780.23 92.64 o 12 2 3 42.05 34.12 25.41 o 14 2 3 18.76 -21.22 33.05 o 16 2 3 173.88 194.23 68.09 o -15 3 3 51.20 44.01 55.96 o -13 3 3 165.57 145.61 26.71 o -11 3 3 471.27 499.23 31.93 o -9 3 3 4.43 22.96 16.52 o -7 3 3 182.74 177.84 16.98 o -5 3 3 286.84 347.42 17.60 o -3 3 3 35.05 37.17 7.44 o -1 3 3 5880.67 5865.12 83.48 o 1 3 3 149.51 184.45 14.58 o 3 3 3 1392.78 1470.97 31.63 o 5 3 3 2011.96 2115.30 42.79 o 7 3 3 36.78 34.91 15.05 o 9 3 3 982.38 1098.38 44.55 o 11 3 3 292.51 281.93 31.01 o 13 3 3 235.06 171.50 33.02 o 15 3 3 53.91 47.04 45.64 o -14 4 3 1.76 6.87 34.70 o -12 4 3 637.72 717.89 53.75 o -10 4 3 165.36 197.75 22.24 o -8 4 3 384.64 290.67 33.97 o -6 4 3 3620.31 3803.86 82.56 o -4 4 3 81.04 67.23 11.94 o -2 4 3 235.60 270.76 14.59 o 0 4 3 2440.66 2415.69 46.64 o 2 4 3 74.70 110.68 12.03 o 4 4 3 693.47 737.27 24.53 o 6 4 3 26.72 68.55 15.83 o 8 4 3 594.35 621.41 35.69 o 10 4 3 2937.90 2924.80 96.33 o 12 4 3 11.83 -1.91 31.30 o 14 4 3 0.74 40.07 42.16 o -13 5 3 103.01 50.76 58.94 o -11 5 3 634.69 668.03 39.80 o -9 5 3 206.03 152.10 24.07 o -7 5 3 483.22 409.85 27.26 o -5 5 3 326.40 329.85 23.39 o -3 5 3 227.59 205.61 16.99 o -1 5 3 2192.41 2353.58 50.15 o 1 5 3 85.25 70.50 13.34 o 3 5 3 324.52 390.43 21.56 o 5 5 3 198.01 226.81 24.65 o 7 5 3 43.70 -4.90 24.77 o 9 5 3 3.75 -15.24 30.04 o 11 5 3 222.67 165.35 34.24 o -10 6 3 10.44 -11.69 40.73 o -8 6 3 14.11 30.61 25.94 o -6 6 3 221.88 217.23 35.27 o -4 6 3 72.24 66.81 20.88 o -2 6 3 1070.08 1132.07 39.29 o 0 6 3 620.86 642.29 30.55 o 2 6 3 20.64 27.09 23.40 o 4 6 3 18.58 45.76 28.46 o 6 6 3 967.50 817.12 48.90 o 8 6 3 264.69 312.14 48.14 o 10 6 3 25.47 14.37 38.31 o -7 7 3 430.65 362.48 50.11 o -5 7 3 195.97 234.65 48.19 o -3 7 3 1653.98 1687.21 64.08 o -1 7 3 2.76 -17.70 31.18 o 1 7 3 116.43 129.38 32.25 o 3 7 3 5.27 11.06 43.65 o 5 7 3 28.10 18.86 33.37 o 7 7 3 19.83 31.60 38.69 o -16 0 4 754.73 713.87 112.15 o -14 0 4 2019.87 2093.49 163.28 o -12 0 4 672.61 719.56 82.72 o -10 0 4 1783.91 1733.34 60.18 o -8 0 4 31132.74 29347.78 568.93 o -6 0 4 45.53 40.99 17.34 o -4 0 4 775.25 967.13 30.81 o -2 0 4 53063.48 48729.58 1354.02 o 0 0 4 10838.76 10948.51 168.13 o 2 0 4 47187.74 40942.91 774.85 o 4 0 4 1070.41 1215.34 70.79 o 6 0 4 9237.14 10874.88 286.77 o 8 0 4 4228.83 4554.03 118.20 o 10 0 4 3289.12 3302.04 100.03 o 12 0 4 51.01 36.77 42.28 o 14 0 4 1302.85 1341.89 133.66 o 16 0 4 25.96 33.35 79.52 o -17 1 4 395.46 362.08 100.64 o -15 1 4 799.63 736.22 75.18 o -13 1 4 381.92 454.37 42.86 o -11 1 4 3482.74 3404.50 144.38 o -9 1 4 796.07 688.47 31.29 o -7 1 4 1023.59 984.65 31.27 o -5 1 4 10605.98 11057.66 162.81 o -3 1 4 29608.44 30170.19 389.21 o -1 1 4 45703.75 44318.80 644.23 o 3 1 4 1538.96 1652.48 44.61 o 5 1 4 4574.91 4202.68 74.46 o 7 1 4 4159.81 4240.84 79.94 o 9 1 4 2751.44 2690.15 62.34 o 11 1 4 2390.66 2391.68 78.30 o 13 1 4 703.01 651.64 51.45 o 15 1 4 876.56 880.03 67.28 o -16 2 4 1233.70 1182.68 82.35 o -14 2 4 1703.74 1764.91 87.46 o -12 2 4 1440.89 1456.09 60.66 o -10 2 4 4301.95 4302.44 110.30 o -8 2 4 3242.11 3257.79 77.68 o -6 2 4 16630.44 16798.74 271.12 o -4 2 4 2223.65 2109.81 40.10 o -2 2 4 7340.53 7512.40 106.29 o 0 2 4 136.40 137.10 7.49 o 2 2 4 2124.05 1981.55 32.23 o 4 2 4 1641.96 1518.61 32.77 o 6 2 4 1895.41 1815.63 43.64 o 8 2 4 8033.05 7906.95 135.17 o 10 2 4 1191.60 1118.52 44.72 o 12 2 4 262.57 348.58 29.89 o 14 2 4 52.55 58.59 41.93 o 16 2 4 451.83 639.74 65.90 o -15 3 4 1133.59 1263.23 70.70 o -13 3 4 802.40 811.73 44.18 o -11 3 4 5.22 37.28 20.91 o -9 3 4 291.41 345.26 22.85 o -7 3 4 511.92 561.10 43.36 o -5 3 4 1314.52 1123.21 30.61 o -3 3 4 8233.20 8376.93 113.33 o -1 3 4 1485.63 1707.49 33.54 o 1 3 4 311.86 234.33 15.93 o 3 3 4 111.42 69.59 8.24 o 5 3 4 15276.54 14866.58 191.03 o 7 3 4 2288.11 2083.39 59.17 o 9 3 4 14265.93 14167.33 251.68 o 11 3 4 117.81 98.16 28.96 o 13 3 4 534.63 593.32 46.10 o 15 3 4 1663.41 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