#------------------------------------------------------------------------------ #$Date: 2011-08-08 08:56:15 +0300 (Mon, 08 Aug 2011) $ #$Revision: 23417 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2230630.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_2230630_Fobs loop_ _publ_author_name 'Cordes, David B.' 'Hua, Guoxiong' 'Slawin, Alexandra M. Z.' 'Woollins, J. Derek' _publ_section_title ; Phenyl(2,4,5-triphenylcyclopenta-1,4-dien-1-yl)methanone ; _journal_coeditor_code FJ2426 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1718 _journal_volume 67 _journal_year 2011 _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 102.236 _cell_angle_gamma 90.000 _cell_length_a 25.9460 _cell_length_b 6.1573 _cell_length_c 26.6020 _exptl_crystal_F_000 1680.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file fj2426Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hua162 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 366.25 _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 98.09 107.77 13.68 o 6 0 0 21082.69 16067.05 909.81 o 8 0 0 38276.13 37987.49 2917.08 o 10 0 0 518.59 593.51 87.78 o 12 0 0 530.49 536.64 64.23 o 14 0 0 30117.72 29198.26 3456.29 o 16 0 0 125.17 146.89 31.02 o 18 0 0 477.61 441.41 45.18 o 20 0 0 1478.86 1430.63 150.42 o 22 0 0 1712.64 1651.67 345.98 o 24 0 0 286.72 349.57 114.85 o 26 0 0 111.45 148.59 89.01 o 28 0 0 365.26 498.16 210.32 o 30 0 0 1331.84 2359.52 841.99 o 32 0 0 450.94 394.08 215.34 o 1 1 0 11827.63 7589.70 523.95 o 3 1 0 38300.61 27840.21 1146.47 o 5 1 0 21383.33 18337.02 768.49 o 7 1 0 15512.26 14156.46 853.96 o 9 1 0 408.63 346.74 30.34 o 11 1 0 998.68 832.39 60.24 o 13 1 0 659.18 557.60 33.12 o 15 1 0 0.38 7.05 12.45 o 17 1 0 282.04 269.14 30.12 o 19 1 0 0.38 29.53 23.23 o 21 1 0 1449.85 1654.88 122.49 o 23 1 0 662.48 881.63 122.81 o 25 1 0 2086.90 2385.01 297.90 o 27 1 0 342.48 631.07 132.20 o 29 1 0 751.84 1159.06 218.78 o 31 1 0 164.46 160.68 110.03 o 0 2 0 3429.49 2395.26 227.90 o 2 2 0 1825.25 1270.35 105.78 o 4 2 0 5275.99 4865.77 276.19 o 6 2 0 55.48 42.81 12.83 o 8 2 0 11210.71 10187.63 517.47 o 10 2 0 127.61 171.69 16.70 o 12 2 0 19.58 65.73 17.61 o 14 2 0 1050.73 1020.92 70.32 o 16 2 0 1350.70 1252.57 84.82 o 18 2 0 7.19 5.95 17.46 o 20 2 0 1015.80 1478.86 188.82 o 22 2 0 392.32 622.19 115.52 o 24 2 0 2.63 44.91 32.94 o 26 2 0 2570.77 3714.65 526.43 o 28 2 0 13.03 113.25 60.83 o 30 2 0 144.89 210.23 98.52 o 1 3 0 117.63 164.95 23.11 o 3 3 0 1739.45 1412.87 155.10 o 5 3 0 311.00 339.52 31.51 o 7 3 0 5146.90 5696.30 291.84 o 9 3 0 1891.07 1736.21 167.43 o 11 3 0 400.15 550.35 44.83 o 13 3 0 0.06 39.02 17.93 o 15 3 0 624.89 543.75 47.87 o 17 3 0 186.76 160.93 30.56 o 19 3 0 4058.64 4056.82 383.14 o 21 3 0 250.94 207.31 45.59 o 23 3 0 635.13 753.33 116.51 o 25 3 0 683.87 686.52 145.17 o 27 3 0 233.91 211.98 70.88 o 29 3 0 90.28 48.18 58.15 o 0 4 0 397.44 294.52 54.56 o 2 4 0 165.92 163.41 36.83 o 4 4 0 1221.12 1165.32 75.10 o 6 4 0 748.55 795.50 53.11 o 8 4 0 472.85 458.35 41.74 o 10 4 0 164.50 139.61 32.55 o 12 4 0 1.40 -6.82 21.76 o 14 4 0 99.22 57.63 32.49 o 16 4 0 141.45 92.32 50.18 o 18 4 0 138.21 115.03 30.72 o 20 4 0 87.58 79.55 27.63 o 22 4 0 73.83 101.11 33.61 o 24 4 0 258.17 388.37 85.99 o 26 4 0 133.80 135.79 80.15 o 1 5 0 3841.30 3800.06 544.36 o 3 5 0 1211.61 1206.53 178.09 o 5 5 0 222.71 411.77 71.96 o 7 5 0 1104.14 1191.23 171.47 o 9 5 0 21.22 44.00 18.40 o 11 5 0 0.23 -14.10 33.57 o 13 5 0 1608.55 1565.13 186.92 o 15 5 0 743.50 784.55 131.76 o 17 5 0 14.00 32.36 37.55 o 19 5 0 48.68 20.32 45.13 o 21 5 0 20.81 50.86 53.15 o 23 5 0 1.01 28.28 42.40 o 25 5 0 17.43 259.85 235.44 o 0 6 0 21.15 317.99 144.28 o 2 6 0 213.39 331.66 99.07 o 4 6 0 98.24 74.51 57.84 o 6 6 0 768.18 711.08 146.72 o 8 6 0 42.16 25.08 34.13 o 10 6 0 123.76 87.21 40.31 o 12 6 0 82.68 56.85 40.84 o 14 6 0 0.00 -8.85 36.83 o 16 6 0 8.15 21.64 41.39 o 18 6 0 13.61 234.72 192.37 o 20 6 0 3.20 -30.15 99.06 o 1 7 0 60.40 102.91 79.93 o 3 7 0 10.53 46.20 68.46 o 5 7 0 113.47 -9.33 89.73 o 7 7 0 386.27 831.87 160.80 o 9 7 0 19.26 46.41 48.11 o 11 7 0 177.15 22.25 117.00 o 13 7 0 0.75 3.59 103.36 o 15 7 0 0.05 119.16 165.10 o -31 1 1 38.09 191.10 96.44 o -29 1 1 1204.31 1796.54 359.49 o -27 1 1 14.41 284.09 180.15 o -25 1 1 117.94 222.22 81.86 o -23 1 1 6.89 99.13 60.89 o -21 1 1 1024.06 1112.88 98.35 o -19 1 1 1279.69 1380.00 111.90 o -17 1 1 258.14 232.06 24.20 o -15 1 1 886.85 873.13 51.83 o -13 1 1 7229.56 7397.95 388.12 o -11 1 1 5872.94 5391.94 279.17 o -9 1 1 6195.19 5557.63 234.77 o -7 1 1 9477.16 8594.73 480.67 o -5 1 1 6808.55 8134.13 600.32 o -3 1 1 34373.88 25593.49 910.47 o -1 1 1 5605.07 3129.76 374.37 o 1 1 1 12069.62 7409.55 350.40 o 3 1 1 40.47 97.16 26.60 o 5 1 1 18905.53 14542.94 559.58 o 7 1 1 14153.43 12413.46 651.38 o 9 1 1 1381.69 1449.34 63.67 o 11 1 1 1310.73 1216.47 88.49 o 13 1 1 2188.93 1704.34 69.93 o 15 1 1 889.43 850.33 42.44 o 17 1 1 563.29 625.99 49.61 o 19 1 1 3.76 14.16 12.78 o 21 1 1 2670.53 2634.19 182.22 o 23 1 1 127.06 156.43 53.96 o 25 1 1 175.19 472.21 118.12 o 27 1 1 408.82 568.14 120.95 o 29 1 1 1264.34 1802.52 342.37 o 31 1 1 8.45 40.72 88.88 o -32 2 1 6.22 69.52 101.68 o -30 2 1 7.14 165.47 84.17 o -28 2 1 113.29 84.15 52.48 o -26 2 1 2056.70 2261.67 304.85 o -24 2 1 34.61 79.99 51.17 o -22 2 1 874.17 1199.44 139.24 o -20 2 1 3513.58 3854.54 516.81 o -18 2 1 410.13 481.82 44.80 o -16 2 1 212.48 283.61 25.08 o -14 2 1 3141.83 3174.17 156.83 o -12 2 1 3398.85 3692.69 188.45 o -10 2 1 2147.24 2326.35 107.61 o -8 2 1 516.93 681.56 35.15 o -6 2 1 5050.59 4204.76 172.22 o -4 2 1 1015.83 903.78 59.43 o -2 2 1 931.14 776.45 54.46 o 0 2 1 9130.33 6088.48 324.10 o 2 2 1 583.52 418.52 26.59 o 4 2 1 3336.83 2951.29 258.73 o 6 2 1 668.80 567.32 23.45 o 8 2 1 356.34 293.02 20.27 o 10 2 1 1615.22 1594.64 75.61 o 12 2 1 154.35 155.91 17.77 o 14 2 1 492.83 529.87 37.64 o 16 2 1 44.66 36.43 16.55 o 18 2 1 65.41 48.35 18.22 o 20 2 1 3370.41 3524.60 261.98 o 22 2 1 180.27 492.46 148.68 o 24 2 1 17.46 65.35 43.13 o 26 2 1 1.27 5.61 62.09 o 28 2 1 1.19 -2.19 48.80 o 30 2 1 42.18 124.78 92.24 o -29 3 1 4.07 47.25 50.40 o -27 3 1 103.07 120.09 51.85 o -25 3 1 110.94 438.18 186.70 o -23 3 1 449.92 504.03 72.51 o -21 3 1 95.83 79.92 34.01 o -19 3 1 119.37 150.10 30.52 o -17 3 1 1004.72 1068.19 77.64 o -15 3 1 41.12 27.83 15.35 o -13 3 1 549.48 527.44 50.19 o -11 3 1 1973.89 1741.30 139.52 o -9 3 1 1147.80 990.85 118.11 o -7 3 1 1032.09 952.11 80.52 o -5 3 1 3670.65 3564.73 214.56 o -3 3 1 6304.64 4940.64 393.19 o -1 3 1 6.37 5.69 15.22 o 1 3 1 128.60 231.19 71.61 o 3 3 1 76.15 73.12 17.58 o 5 3 1 12.63 18.75 11.25 o 7 3 1 39.42 56.00 14.75 o 9 3 1 973.63 790.20 43.50 o 11 3 1 1553.17 1439.52 104.81 o 13 3 1 365.03 393.80 35.35 o 15 3 1 3901.55 3722.30 240.51 o 17 3 1 584.05 626.28 53.58 o 19 3 1 568.86 445.65 61.96 o 21 3 1 14.71 37.68 28.18 o 23 3 1 66.45 73.27 39.10 o 25 3 1 0.38 119.20 59.79 o 27 3 1 0.73 59.39 46.04 o 29 3 1 189.30 193.37 96.43 o -28 4 1 1.98 238.31 182.32 o -26 4 1 72.03 112.59 55.98 o -24 4 1 36.58 63.19 37.30 o -22 4 1 396.03 394.26 78.17 o -20 4 1 100.34 128.85 31.34 o -18 4 1 164.25 189.29 51.39 o -16 4 1 552.26 349.26 146.78 o -14 4 1 547.09 567.14 78.35 o -12 4 1 232.06 292.74 42.91 o -10 4 1 344.55 375.93 47.76 o -8 4 1 849.78 751.17 57.68 o -6 4 1 4849.12 4778.87 381.61 o -4 4 1 75.65 85.07 18.27 o -2 4 1 519.34 463.43 61.96 o 0 4 1 733.00 711.84 68.75 o 2 4 1 2260.36 2203.24 187.82 o 4 4 1 93.77 103.27 25.69 o 6 4 1 9.66 22.34 23.28 o 8 4 1 349.35 391.98 45.51 o 10 4 1 954.65 856.01 92.49 o 12 4 1 2016.02 1942.23 175.01 o 14 4 1 881.19 1000.46 105.90 o 16 4 1 663.95 653.10 85.96 o 18 4 1 4.46 8.08 24.13 o 20 4 1 1200.97 1098.65 108.21 o 22 4 1 158.65 224.32 56.57 o 24 4 1 2.97 11.16 34.20 o 26 4 1 18.51 234.16 114.67 o -25 5 1 23.27 122.74 153.61 o -23 5 1 0.35 75.47 50.41 o -21 5 1 122.67 158.03 83.38 o -19 5 1 245.86 392.09 116.53 o -17 5 1 142.48 110.84 52.69 o -15 5 1 271.94 391.04 107.06 o -13 5 1 3.80 -32.85 32.85 o -11 5 1 6.92 -3.12 24.43 o -9 5 1 423.19 392.98 35.76 o -7 5 1 5029.70 6191.04 480.80 o -5 5 1 70.05 93.60 53.48 o -3 5 1 112.96 204.70 69.27 o -1 5 1 208.19 324.20 79.14 o 1 5 1 293.46 383.76 89.50 o 3 5 1 1596.01 1376.31 207.15 o 5 5 1 4533.80 5002.46 608.90 o 7 5 1 2163.68 2393.15 283.40 o 9 5 1 56.38 105.93 41.03 o 11 5 1 0.57 43.42 31.60 o 13 5 1 45.50 59.58 35.98 o 15 5 1 23.45 57.79 64.24 o 17 5 1 895.74 862.02 126.51 o 19 5 1 255.99 361.81 110.90 o 21 5 1 136.33 219.12 64.37 o 23 5 1 47.98 152.63 63.68 o -20 6 1 244.43 556.30 317.27 o -18 6 1 0.20 68.19 110.54 o -16 6 1 4.23 1.90 42.58 o -14 6 1 549.82 920.05 146.03 o -12 6 1 11.50 25.82 34.14 o -10 6 1 67.42 3.06 24.85 o -8 6 1 5.27 148.06 76.94 o -6 6 1 792.69 818.25 143.41 o -4 6 1 1641.69 1995.10 347.64 o -2 6 1 727.93 1088.50 214.51 o 0 6 1 135.15 300.26 93.10 o 2 6 1 343.22 513.45 164.38 o 4 6 1 64.40 8.99 42.90 o 6 6 1 312.66 378.64 245.13 o 8 6 1 33.39 102.40 45.20 o 10 6 1 788.86 834.40 200.05 o 12 6 1 61.91 63.44 43.59 o 14 6 1 187.18 190.88 60.85 o 16 6 1 83.50 162.50 66.04 o 18 6 1 228.35 162.94 137.10 o 20 6 1 1.88 3.59 101.93 o -15 7 1 8.62 106.95 165.81 o -13 7 1 309.23 361.77 268.46 o -11 7 1 38.04 -25.12 144.28 o -9 7 1 9.06 -30.17 43.96 o -7 7 1 170.07 371.22 97.72 o -5 7 1 330.49 374.60 104.57 o -3 7 1 4.48 43.70 110.54 o -1 7 1 11.14 -15.25 58.36 o 1 7 1 4.78 29.43 61.92 o 3 7 1 11.85 41.42 64.21 o 5 7 1 118.71 149.87 87.10 o 7 7 1 25.77 79.53 56.85 o 9 7 1 177.93 274.20 179.45 o 11 7 1 0.01 -19.38 93.31 o 13 7 1 96.75 58.14 131.36 o 15 7 1 40.02 66.04 170.12 o -32 0 2 92.36 -37.33 112.70 o -30 0 2 730.01 652.49 232.57 o -28 0 2 1166.69 1668.18 418.48 o -26 0 2 4310.17 4452.56 979.81 o -24 0 2 332.91 345.27 138.54 o -22 0 2 103.18 165.81 86.85 o -20 0 2 664.90 608.59 77.01 o -18 0 2 746.97 747.70 78.99 o -16 0 2 203.86 282.11 32.15 o -14 0 2 182.31 165.26 25.51 o -12 0 2 9253.11 8737.34 689.15 o -10 0 2 46.10 64.58 30.62 o -8 0 2 4781.87 3571.54 251.69 o -6 0 2 13598.97 10663.92 638.35 o -4 0 2 109.58 73.50 8.97 o 4 0 2 20350.77 20412.18 889.49 o 8 0 2 14102.29 14219.28 1472.68 o 10 0 2 4058.67 3710.13 276.00 o 12 0 2 1432.22 1446.43 107.59 o 14 0 2 4686.36 3893.96 228.88 o 16 0 2 406.69 376.48 52.70 o 18 0 2 433.17 387.81 57.78 o 20 0 2 97.81 85.16 35.59 o 22 0 2 841.31 625.53 195.66 o 24 0 2 0.83 -72.50 75.37 o 26 0 2 1563.26 2239.76 447.19 o 28 0 2 311.48 328.96 127.74 o 30 0 2 952.36 1623.66 430.00 o -33 1 2 194.31 359.62 300.76 o -31 1 2 546.57 788.30 217.23 o -29 1 2 1512.55 2003.19 344.29 o -27 1 2 814.01 1093.51 197.22 o -25 1 2 11.51 14.33 64.96 o -23 1 2 1483.05 1721.91 241.79 o -21 1 2 119.45 202.53 44.69 o -19 1 2 1985.98 1840.70 122.72 o -17 1 2 0.05 -21.24 21.24 o -15 1 2 1102.87 992.72 54.14 o -13 1 2 6434.37 6549.25 334.65 o -11 1 2 5081.01 4752.52 220.05 o -9 1 2 7273.58 6456.50 335.14 o -7 1 2 317.18 279.04 19.37 o -5 1 2 33179.65 29363.79 1660.83 o -3 1 2 5842.71 4882.46 120.35 o -1 1 2 1177.85 842.46 29.34 o 1 1 2 15040.35 9099.24 497.41 o 3 1 2 106869.74 57279.44 4158.91 o 5 1 2 2877.93 2626.08 91.54 o 7 1 2 19981.45 20428.67 1706.24 o 9 1 2 9026.58 9195.58 439.61 o 11 1 2 324.87 371.66 28.83 o 13 1 2 98.60 60.69 12.09 o 15 1 2 176.55 187.97 21.17 o 17 1 2 153.99 133.71 19.77 o 19 1 2 294.00 316.00 26.67 o 21 1 2 875.50 838.38 98.92 o 23 1 2 428.76 410.23 51.50 o 25 1 2 803.14 1026.38 151.55 o 27 1 2 50.45 258.03 185.17 o 29 1 2 27.82 829.04 529.05 o 31 1 2 344.55 358.26 259.49 o -32 2 2 215.58 210.18 121.30 o -30 2 2 6.29 184.28 85.23 o -28 2 2 4.47 7.01 48.02 o -26 2 2 2.88 59.48 43.85 o -24 2 2 19.43 19.62 31.40 o -22 2 2 1354.68 1808.70 400.77 o -20 2 2 82.55 96.20 35.19 o -18 2 2 1471.25 1512.28 121.76 o -16 2 2 668.49 679.75 42.41 o -14 2 2 792.00 761.01 53.51 o -12 2 2 904.78 1138.85 55.99 o -10 2 2 9452.02 8580.58 424.61 o -8 2 2 6153.27 6153.05 286.55 o -6 2 2 1620.32 1462.36 59.44 o -4 2 2 2264.46 2057.37 64.17 o -2 2 2 794.20 688.51 52.94 o 0 2 2 100.23 111.11 13.67 o 2 2 2 3.36 -5.19 22.59 o 4 2 2 3314.16 2543.25 117.20 o 6 2 2 2877.88 2906.50 115.70 o 8 2 2 6198.03 6422.29 305.84 o 10 2 2 8843.76 7511.59 385.98 o 12 2 2 3881.05 3891.27 200.53 o 14 2 2 900.85 987.58 57.32 o 16 2 2 778.68 731.67 51.11 o 18 2 2 8.56 4.21 14.09 o 20 2 2 3733.47 3936.46 325.00 o 22 2 2 847.40 745.10 92.00 o 24 2 2 45.09 46.02 36.14 o 26 2 2 252.00 406.20 96.76 o 28 2 2 1034.18 1084.05 192.95 o 30 2 2 159.82 256.84 117.71 o -29 3 2 11.29 87.86 86.69 o -27 3 2 151.74 122.01 56.26 o -25 3 2 7.58 55.23 35.27 o -23 3 2 1.41 3.36 24.28 o -21 3 2 928.08 915.38 94.27 o -19 3 2 913.19 840.00 83.61 o -17 3 2 491.83 529.94 46.15 o -15 3 2 0.27 39.22 16.39 o -13 3 2 1.97 8.82 12.59 o -11 3 2 96.57 162.91 17.76 o -9 3 2 2245.53 2199.18 170.60 o -7 3 2 3006.61 2829.66 197.20 o -5 3 2 1791.74 1848.23 144.84 o -3 3 2 1463.91 1176.73 106.61 o -1 3 2 4596.03 3827.24 257.25 o 1 3 2 173.91 264.37 43.89 o 3 3 2 1540.54 1246.21 101.74 o 5 3 2 8.66 18.97 12.27 o 7 3 2 3211.25 2770.03 190.00 o 9 3 2 3.00 -10.92 16.00 o 11 3 2 546.71 521.81 38.34 o 13 3 2 711.11 696.22 52.32 o 15 3 2 178.45 397.25 76.61 o 17 3 2 220.29 197.25 29.00 o 19 3 2 385.41 386.31 43.09 o 21 3 2 133.57 169.29 36.79 o 23 3 2 5.45 7.95 28.36 o 25 3 2 270.48 260.63 80.32 o 27 3 2 1663.64 1659.97 249.95 o 29 3 2 293.24 173.71 135.67 o -28 4 2 192.94 251.95 231.85 o -26 4 2 0.84 92.87 49.06 o -24 4 2 71.33 143.59 55.83 o -22 4 2 52.67 32.21 26.87 o -20 4 2 21.13 25.33 30.52 o -18 4 2 9.86 65.77 25.82 o -16 4 2 45.24 41.38 38.53 o -14 4 2 104.07 72.84 41.02 o -12 4 2 1040.43 838.90 94.90 o -10 4 2 1034.64 911.18 156.34 o -8 4 2 243.70 231.91 20.39 o -6 4 2 5.06 3.08 10.14 o -4 4 2 315.10 310.87 27.52 o -2 4 2 153.83 160.92 39.30 o 0 4 2 365.53 365.22 47.31 o 2 4 2 2351.93 2049.84 164.91 o 4 4 2 0.19 4.27 16.59 o 6 4 2 19.70 34.99 16.85 o 8 4 2 221.98 191.98 27.70 o 10 4 2 796.74 881.13 82.51 o 12 4 2 59.42 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