#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/83/2238341.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_2238341_Fobs loop_ _publ_author_name 'Kakoullis, Jr, James' 'Fronczek, Frank R.' 'Maverick, Andrew W.' _publ_section_title ; Tris(4-formylphenyl)phosphane oxide tetrahydrofuran hemisolvate ; _journal_coeditor_code FJ2638 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1362 _journal_page_last o1363 _journal_volume 69 _journal_year 2013 _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 99.018 _cell_angle_gamma 90.000 _cell_length_a 21.3710 _cell_length_b 13.4740 _cell_length_c 13.4360 _exptl_crystal_F_000 1664.00 _reflns_d_resolution_high 0.6400 _[local]_cod_data_source_file fj2638Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' JK1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 428.06 _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 0 860.07 669.78 11.67 o 6 0 0 11096.89 11353.11 170.85 o 8 0 0 2285.67 2159.78 32.58 o 10 0 0 1345.89 1404.70 22.53 o 12 0 0 23770.62 23708.79 416.64 o 14 0 0 7462.64 7834.52 141.91 o 16 0 0 1978.62 1826.74 47.14 o 18 0 0 4651.71 4595.98 95.09 o 20 0 0 1357.32 1371.12 42.68 o 22 0 0 749.58 766.37 47.14 o 24 0 0 215.06 253.89 27.93 o 26 0 0 234.48 163.25 28.18 o 28 0 0 23.10 18.77 24.98 o 30 0 0 1.27 65.09 31.51 o 32 0 0 331.40 329.90 46.38 o 3 1 0 17204.60 16487.02 289.88 o 5 1 0 5549.59 5872.75 59.54 o 7 1 0 1249.25 1079.86 13.82 o 9 1 0 104.59 124.92 3.74 o 11 1 0 112.24 136.69 8.25 o 13 1 0 852.41 780.67 16.82 o 15 1 0 177.82 98.14 7.05 o 17 1 0 2956.49 2987.98 47.40 o 19 1 0 91.10 91.77 10.70 o 21 1 0 125.85 86.71 18.58 o 23 1 0 3395.19 3553.51 74.64 o 25 1 0 237.93 262.04 22.49 o 27 1 0 51.11 49.47 17.72 o 29 1 0 0.10 20.39 20.66 o 31 1 0 39.89 64.86 31.50 o 2 2 0 5249.05 5233.24 53.81 o 4 2 0 7237.56 7841.32 84.72 o 6 2 0 183235.78 163959.97 2790.16 o 8 2 0 27649.83 27984.22 363.89 o 10 2 0 3286.02 3374.58 41.27 o 12 2 0 489.23 485.25 10.84 o 14 2 0 4059.85 3980.82 59.87 o 16 2 0 85.18 71.55 19.83 o 18 2 0 5574.89 5263.25 94.27 o 20 2 0 316.97 398.26 16.58 o 22 2 0 602.67 627.18 24.34 o 24 2 0 146.35 169.76 18.77 o 26 2 0 404.49 437.41 23.47 o 28 2 0 108.27 67.91 30.66 o 30 2 0 131.08 95.86 39.61 o 32 2 0 631.88 642.29 43.56 o 1 3 0 8458.76 7973.57 83.43 o 3 3 0 2858.11 3641.63 37.38 o 5 3 0 3727.95 4019.94 47.70 o 7 3 0 1972.69 2254.33 28.02 o 9 3 0 213.59 313.23 7.19 o 11 3 0 11.25 -4.05 5.79 o 13 3 0 1506.64 1466.40 27.14 o 15 3 0 395.91 338.01 12.46 o 17 3 0 1447.01 1326.41 41.02 o 19 3 0 344.59 330.72 15.32 o 21 3 0 231.36 227.48 15.22 o 23 3 0 1092.18 1028.14 44.69 o 25 3 0 551.65 601.71 36.56 o 27 3 0 388.38 407.26 25.36 o 29 3 0 689.56 614.50 38.00 o 31 3 0 37.13 6.38 29.19 o 0 4 0 15688.48 14367.91 233.68 o 2 4 0 2518.39 2887.89 30.47 o 4 4 0 786.65 711.98 14.72 o 6 4 0 6792.83 7822.04 82.98 o 8 4 0 24397.03 25777.00 315.64 o 10 4 0 15635.57 17098.13 216.39 o 12 4 0 5096.87 5427.42 101.34 o 14 4 0 1920.85 2017.86 34.90 o 16 4 0 798.24 730.10 18.65 o 18 4 0 28.77 22.49 12.17 o 20 4 0 181.65 195.54 22.97 o 22 4 0 201.38 176.87 14.41 o 24 4 0 2298.87 2550.85 60.14 o 26 4 0 863.06 836.86 30.02 o 28 4 0 1086.41 1122.28 37.95 o 30 4 0 15.71 4.11 71.77 o 32 4 0 365.25 358.58 51.22 o 1 5 0 299.73 303.16 4.93 o 3 5 0 136.53 213.68 4.15 o 5 5 0 1384.90 1804.92 20.29 o 7 5 0 69.37 46.02 7.22 o 9 5 0 473.28 763.23 25.51 o 11 5 0 809.00 1093.33 20.49 o 13 5 0 1681.33 1607.42 38.19 o 15 5 0 3871.23 3818.29 62.46 o 17 5 0 2842.34 2830.17 120.89 o 19 5 0 3.37 11.77 80.65 o 21 5 0 268.37 273.44 17.26 o 23 5 0 1624.22 1581.13 42.60 o 25 5 0 69.71 100.88 16.92 o 27 5 0 80.48 51.28 37.94 o 29 5 0 494.90 553.59 30.93 o 31 5 0 33.06 13.94 35.86 o 0 6 0 168.68 298.76 7.48 o 2 6 0 1767.53 2012.04 23.00 o 4 6 0 2831.94 3081.33 33.25 o 6 6 0 942.46 1089.72 14.59 o 8 6 0 21.84 94.48 18.23 o 10 6 0 49.07 37.88 7.81 o 12 6 0 307.07 388.93 10.42 o 14 6 0 350.35 550.58 12.15 o 16 6 0 400.55 449.53 12.97 o 18 6 0 709.81 829.94 18.71 o 20 6 0 867.28 748.14 20.07 o 22 6 0 444.59 535.78 65.50 o 24 6 0 166.02 165.97 24.57 o 26 6 0 696.62 675.63 28.84 o 28 6 0 117.94 97.14 24.09 o 30 6 0 32.34 12.91 20.71 o 1 7 0 190.13 276.97 8.79 o 3 7 0 489.07 316.99 9.35 o 5 7 0 70.64 33.16 2.43 o 7 7 0 54.07 47.17 5.37 o 9 7 0 1286.97 1099.86 18.70 o 11 7 0 1417.45 1326.21 30.10 o 13 7 0 198.31 193.76 12.96 o 15 7 0 354.55 268.69 8.32 o 17 7 0 610.43 564.78 16.87 o 19 7 0 25.39 18.13 12.77 o 21 7 0 574.64 629.24 33.42 o 23 7 0 522.01 539.85 22.59 o 25 7 0 0.16 2.32 13.72 o 27 7 0 796.06 929.97 32.40 o 29 7 0 188.67 181.21 26.22 o 31 7 0 342.78 315.52 31.13 o 0 8 0 3419.47 4003.98 59.83 o 2 8 0 105.42 150.91 4.61 o 4 8 0 4.38 1.57 3.11 o 6 8 0 1564.49 1485.03 20.34 o 8 8 0 20.97 40.00 4.26 o 10 8 0 1200.53 1138.73 20.90 o 12 8 0 1033.25 935.72 20.59 o 14 8 0 10.99 9.60 2.99 o 16 8 0 734.35 671.83 18.81 o 18 8 0 21.62 16.88 16.63 o 20 8 0 870.07 823.83 25.80 o 22 8 0 22.91 4.91 31.67 o 24 8 0 15.14 -0.84 19.42 o 26 8 0 372.84 416.26 24.57 o 28 8 0 485.57 526.02 67.69 o 30 8 0 61.91 87.65 29.95 o 1 9 0 551.98 648.06 17.26 o 3 9 0 344.72 261.25 6.55 o 5 9 0 42.27 41.83 3.75 o 7 9 0 6.33 0.33 3.97 o 9 9 0 10388.56 9955.23 135.77 o 11 9 0 201.02 163.66 6.74 o 13 9 0 666.87 685.68 21.10 o 15 9 0 94.83 92.83 11.50 o 17 9 0 49.19 71.31 10.31 o 19 9 0 125.25 136.99 13.53 o 21 9 0 343.98 323.14 19.27 o 23 9 0 310.97 402.31 23.05 o 25 9 0 398.57 441.65 32.29 o 27 9 0 19.16 4.29 23.55 o 29 9 0 397.41 333.10 25.01 o 0 10 0 250.77 270.02 7.83 o 2 10 0 5.67 10.29 4.77 o 4 10 0 1156.11 1246.00 30.13 o 6 10 0 2465.71 2450.00 39.19 o 8 10 0 2550.18 2621.05 46.22 o 10 10 0 5239.06 5089.90 80.78 o 12 10 0 106.30 108.90 10.04 o 14 10 0 300.06 339.11 15.77 o 16 10 0 198.39 201.00 12.67 o 18 10 0 40.60 38.83 16.38 o 20 10 0 455.67 412.27 69.67 o 22 10 0 83.70 84.54 19.76 o 24 10 0 1154.27 1245.87 51.47 o 26 10 0 601.50 662.30 65.90 o 28 10 0 3.00 -2.89 22.63 o 1 11 0 56.15 68.35 6.94 o 3 11 0 1420.01 1374.77 21.64 o 5 11 0 1978.46 1862.76 30.66 o 7 11 0 205.69 159.96 9.76 o 9 11 0 767.28 755.78 17.84 o 11 11 0 80.97 76.83 11.24 o 13 11 0 396.61 331.94 16.32 o 15 11 0 467.64 509.11 19.45 o 17 11 0 60.05 93.57 18.20 o 19 11 0 176.44 223.88 22.09 o 21 11 0 18.34 -1.16 14.51 o 23 11 0 189.48 214.45 20.06 o 25 11 0 251.32 205.29 32.48 o 27 11 0 430.58 522.24 44.74 o 0 12 0 2498.46 2579.17 60.48 o 2 12 0 898.45 906.13 18.10 o 4 12 0 675.49 596.65 13.24 o 6 12 0 3215.29 3127.49 54.46 o 8 12 0 144.20 178.66 13.93 o 10 12 0 182.30 208.90 14.03 o 12 12 0 94.03 140.11 10.89 o 14 12 0 776.83 774.26 26.36 o 16 12 0 0.02 -0.46 10.78 o 18 12 0 1882.81 2096.41 52.60 o 20 12 0 38.56 16.83 16.18 o 22 12 0 59.40 57.65 31.79 o 24 12 0 3.45 5.69 33.07 o 26 12 0 206.01 171.67 34.14 o 1 13 0 1699.73 1504.41 30.14 o 3 13 0 1.68 7.18 10.61 o 5 13 0 47.09 43.42 7.59 o 7 13 0 5.15 -8.96 8.96 o 9 13 0 579.14 535.49 18.64 o 11 13 0 0.32 -1.94 19.18 o 13 13 0 174.03 197.10 14.33 o 15 13 0 34.97 70.39 15.08 o 17 13 0 0.66 6.58 12.64 o 19 13 0 10.65 29.80 16.48 o 21 13 0 115.43 147.64 54.01 o 23 13 0 38.13 -13.74 39.23 o 25 13 0 29.76 89.19 34.52 o 0 14 0 12191.63 11463.25 323.50 o 2 14 0 1073.44 1165.81 44.56 o 4 14 0 299.83 299.20 13.08 o 6 14 0 269.78 269.23 14.40 o 8 14 0 677.69 699.21 38.85 o 10 14 0 185.40 184.83 15.10 o 12 14 0 957.02 1018.99 31.03 o 14 14 0 660.94 642.41 27.47 o 16 14 0 662.29 660.87 55.70 o 18 14 0 214.60 211.12 21.81 o 20 14 0 147.37 192.63 32.70 o 22 14 0 415.76 364.42 61.20 o 24 14 0 117.78 171.04 46.51 o 1 15 0 451.22 335.38 12.65 o 3 15 0 46.28 60.94 9.86 o 5 15 0 89.53 72.86 16.23 o 7 15 0 416.76 420.81 32.20 o 9 15 0 584.93 622.26 22.81 o 11 15 0 157.16 181.18 31.45 o 13 15 0 79.61 102.31 16.16 o 15 15 0 70.19 84.11 32.64 o 17 15 0 61.77 31.51 22.47 o 19 15 0 0.02 37.03 33.27 o 21 15 0 490.10 527.80 44.88 o 23 15 0 553.46 532.38 60.13 o 0 16 0 188.65 187.38 21.81 o 2 16 0 1.29 -0.63 9.28 o 4 16 0 1361.98 1413.91 35.13 o 6 16 0 2096.07 2134.07 139.53 o 8 16 0 1265.15 1190.11 41.49 o 10 16 0 64.64 67.91 25.61 o 12 16 0 517.11 549.89 39.92 o 14 16 0 76.33 88.25 35.78 o 16 16 0 20.23 17.51 29.37 o 18 16 0 314.01 277.55 34.21 o 20 16 0 116.26 71.68 33.08 o 1 17 0 0.26 10.61 13.68 o 3 17 0 412.45 416.89 31.70 o 5 17 0 0.16 4.96 13.06 o 7 17 0 11.32 -15.00 15.00 o 9 17 0 153.13 139.84 20.71 o 11 17 0 17.91 8.16 18.89 o 13 17 0 33.13 -0.63 31.76 o 15 17 0 701.89 701.22 47.76 o 17 17 0 705.48 702.60 63.77 o 19 17 0 26.27 -32.76 32.76 o 0 18 0 1023.70 1055.85 55.36 o 2 18 0 39.54 45.07 15.82 o 4 18 0 9.15 -1.26 17.07 o 6 18 0 364.53 341.82 25.04 o 8 18 0 5.46 -12.49 24.98 o 10 18 0 176.64 167.77 26.61 o 12 18 0 277.71 237.38 20.84 o 14 18 0 411.92 339.06 42.43 o 16 18 0 48.59 93.52 36.34 o 1 19 0 1338.19 1486.61 59.88 o 3 19 0 6.98 28.18 23.98 o 5 19 0 59.86 57.24 21.21 o 7 19 0 34.33 38.91 16.88 o 9 19 0 47.44 45.07 21.84 o 11 19 0 203.98 261.92 31.63 o 13 19 0 121.00 91.14 30.63 o 0 20 0 277.14 275.92 30.82 o 2 20 0 180.57 147.63 20.71 o 4 20 0 72.62 40.17 23.85 o 6 20 0 3.02 4.96 25.61 o 8 20 0 2.73 13.18 16.95 o 10 20 0 60.55 25.61 18.26 o 1 21 0 13.64 8.16 19.46 o -33 1 1 198.26 239.52 98.57 o -31 1 1 88.39 115.73 28.17 o -29 1 1 772.82 851.86 72.09 o -27 1 1 78.84 80.83 31.89 o -25 1 1 179.07 219.45 41.43 o -23 1 1 350.61 330.42 22.94 o -21 1 1 208.69 219.24 15.79 o -19 1 1 1455.81 1486.67 36.44 o -17 1 1 615.87 556.33 43.59 o -15 1 1 3435.96 3273.26 56.66 o -13 1 1 5.39 10.44 4.76 o -11 1 1 4065.98 4114.16 85.24 o -9 1 1 893.79 1086.84 14.88 o -7 1 1 383.62 455.53 6.40 o -5 1 1 237.01 318.19 4.44 o -3 1 1 38435.25 34802.73 634.43 o 3 1 1 85643.30 75846.66 1333.92 o 5 1 1 21329.98 22452.91 222.98 o 7 1 1 506.76 635.19 8.92 o 9 1 1 5242.05 5280.44 56.65 o 11 1 1 608.09 664.24 13.22 o 13 1 1 1387.30 1348.28 24.03 o 15 1 1 12260.14 12070.16 157.62 o 17 1 1 4502.37 4857.77 72.57 o 19 1 1 165.51 164.35 10.21 o 21 1 1 992.27 1024.87 44.63 o 23 1 1 1298.09 1319.70 35.70 o 25 1 1 483.49 507.59 24.81 o 27 1 1 82.78 77.96 19.77 o 29 1 1 28.55 24.40 37.66 o 31 1 1 17.62 27.99 23.98 o -32 2 1 113.31 47.30 25.84 o -30 2 1 67.48 5.07 27.88 o -28 2 1 152.33 178.41 28.92 o -26 2 1 1289.42 1277.84 50.72 o -24 2 1 282.32 224.51 15.96 o -22 2 1 1013.02 996.59 27.55 o -20 2 1 238.32 219.23 31.35 o -18 2 1 8244.00 8009.51 124.94 o -16 2 1 62.84 49.09 10.98 o -14 2 1 5.97 9.40 11.33 o -12 2 1 428.94 473.32 11.50 o -10 2 1 6545.40 7039.54 75.74 o -8 2 1 6.48 11.58 2.81 o -6 2 1 92789.93 88009.21 1455.69 o -4 2 1 5193.43 5799.32 63.37 o -2 2 1 505.72 727.06 15.57 o 0 2 1 8844.46 8345.59 132.09 o 2 2 1 34199.93 31752.35 501.66 o 4 2 1 34009.68 34448.74 607.28 o 6 2 1 10431.31 11802.08 124.70 o 8 2 1 254.83 176.51 4.99 o 10 2 1 999.15 869.53 12.54 o 12 2 1 1023.06 1062.49 19.54 o 14 2 1 221.38 156.74 14.28 o 16 2 1 1627.86 1476.59 31.71 o 18 2 1 299.42 367.44 17.54 o 20 2 1 256.20 252.52 13.35 o 22 2 1 5.05 30.80 35.53 o 24 2 1 0.19 4.29 26.08 o 26 2 1 361.49 403.42 21.32 o 28 2 1 188.46 205.04 48.61 o 30 2 1 25.90 33.57 22.31 o 32 2 1 364.84 310.57 35.56 o -31 3 1 219.84 162.39 26.34 o -29 3 1 80.10 66.52 20.61 o -27 3 1 23.81 35.42 41.43 o -25 3 1 15.86 51.36 13.55 o -23 3 1 736.12 753.93 24.44 o -21 3 1 1514.30 1542.62 38.44 o -19 3 1 1176.41 1162.48 29.94 o -17 3 1 1833.77 1865.06 35.93 o -15 3 1 185.13 138.91 11.86 o -13 3 1 6.08 7.25 5.07 o -11 3 1 7150.35 8463.19 118.93 o -9 3 1 17029.27 18126.19 209.72 o -7 3 1 811.91 786.93 10.39 o -5 3 1 26233.23 26549.26 285.70 o -3 3 1 41893.20 41925.16 757.83 o -1 3 1 124.21 213.26 9.16 o 1 3 1 2265.96 2598.01 27.07 o 3 3 1 5623.77 5818.98 58.06 o 5 3 1 852.55 786.71 10.40 o 7 3 1 5752.74 6093.58 65.70 o 9 3 1 10519.07 11698.06 135.67 o 11 3 1 17179.16 18517.18 267.95 o 13 3 1 574.59 535.31 39.79 o 15 3 1 839.54 868.96 22.33 o 17 3 1 16.60 15.71 8.29 o 19 3 1 620.10 646.43 19.53 o 21 3 1 223.92 270.95 19.77 o 23 3 1 923.55 962.31 30.26 o 25 3 1 272.92 250.07 29.37 o 27 3 1 3.78 -4.24 30.72 o 29 3 1 576.36 592.77 100.52 o 31 3 1 134.64 102.47 28.55 o -32 4 1 184.33 203.72 31.39 o -30 4 1 19.27 12.43 26.89 o -28 4 1 18.12 34.33 17.94 o -26 4 1 439.64 454.62 32.95 o -24 4 1 1359.42 1388.00 95.81 o -22 4 1 798.15 778.83 72.78 o -20 4 1 3272.78 3328.93 63.89 o -18 4 1 1928.95 1652.21 33.83 o -16 4 1 24.73 46.25 6.65 o -14 4 1 2631.94 2762.63 45.57 o -12 4 1 23053.95 23551.89 313.89 o -10 4 1 3590.71 3825.30 64.99 o -8 4 1 8254.87 7846.88 84.05 o -6 4 1 6839.25 7894.92 84.82 o -4 4 1 10825.30 11301.87 118.61 o -2 4 1 906.02 872.78 9.91 o 0 4 1 30799.84 29456.20 485.38 o 2 4 1 931.34 816.77 9.59 o 4 4 1 226.74 244.07 4.71 o 6 4 1 2297.63 1992.26 36.91 o 8 4 1 108.20 67.55 3.48 o 10 4 1 360.60 527.24 10.97 o 12 4 1 3751.35 4382.43 66.94 o 14 4 1 16.41 55.53 10.07 o 16 4 1 882.76 811.40 22.91 o 18 4 1 1441.96 1342.83 32.95 o 20 4 1 111.78 110.09 13.94 o 22 4 1 2.62 -10.54 13.12 o 24 4 1 976.70 1044.12 35.32 o 26 4 1 1118.39 1035.31 34.27 o 28 4 1 94.10 125.39 68.54 o 30 4 1 154.71 174.39 27.81 o 32 4 1 66.52 1.67 59.56 o -31 5 1 82.75 72.63 26.66 o -29 5 1 88.84 46.83 18.74 o -27 5 1 671.56 661.95 86.77 o -25 5 1 39.97 61.70 19.05 o -23 5 1 1201.07 1177.68 39.26 o -21 5 1 266.24 271.12 33.67 o -19 5 1 280.06 213.76 13.46 o -17 5 1 523.97 519.49 17.50 o -15 5 1 15.01 10.60 6.60 o -13 5 1 457.32 428.25 12.22 o -11 5 1 20857.94 22095.12 278.52 o -9 5 1 21922.95 22913.74 278.73 o -7 5 1 10097.49 10925.27 118.35 o -5 5 1 432.82 536.46 7.39 o -3 5 1 108.41 89.65 3.33 o -1 5 1 280.87 235.55 6.53 o 1 5 1 47.24 63.32 3.08 o 3 5 1 20.59 55.82 2.86 o 5 5 1 2289.88 2734.43 31.33 o 7 5 1 1374.72 1445.37 22.82 o 9 5 1 5686.34 6042.12 76.96 o 11 5 1 0.86 15.68 9.73 o 13 5 1 3.66 10.33 6.04 o 15 5 1 25.94 25.70 6.89 o 17 5 1 234.02 331.43 12.80 o 19 5 1 351.90 325.50 16.69 o 21 5 1 51.01 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