#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2208161.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_2208161_Fobs loop_ _publ_author_name 'Li, Shi-Jun' 'Zhong, Jian-Hua' _publ_section_title ; 4-Nitrobenzyl 3-oxo-2-(triphenylphosphoranylidene)butanoate ; _journal_coeditor_code SG6053 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o642 _journal_page_last o643 _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 93.928 _cell_angle_gamma 90.000 _cell_length_a 39.8258 _cell_length_b 8.1857 _cell_length_c 15.1786 _exptl_crystal_F_000 2080.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file sg6053Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' new in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 509.04 _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 6 0 0 64717.54 57526.77 1028.77 o 8 0 0 2554.56 2517.98 33.30 o 10 0 0 17118.62 16563.18 183.99 o 12 0 0 9003.84 8751.19 106.53 o 14 0 0 840.07 821.21 36.18 o 16 0 0 16966.88 15965.62 185.40 o 18 0 0 9400.32 10213.03 125.27 o 20 0 0 28845.23 31458.75 518.68 o 22 0 0 1188.27 1175.61 85.65 o 24 0 0 1261.52 1256.70 42.00 o 26 0 0 97.90 302.68 48.33 o 28 0 0 1067.20 1090.41 43.61 o 30 0 0 2815.45 2886.72 74.90 o 32 0 0 2003.61 2262.85 90.41 o 34 0 0 6.35 36.22 45.53 o 36 0 0 11031.50 10671.88 184.62 o 38 0 0 290.84 473.06 49.30 o 40 0 0 481.58 553.17 83.42 o 42 0 0 2734.23 2848.44 73.41 o 44 0 0 74.15 13.64 29.24 o 46 0 0 264.99 372.23 66.20 o 48 0 0 328.01 364.87 94.03 o 50 0 0 41.32 27.92 29.21 o 5 1 0 26246.90 25977.38 251.13 o 7 1 0 51201.39 49067.29 453.26 o 9 1 0 21124.37 19867.07 156.32 o 11 1 0 30783.68 31213.99 258.89 o 13 1 0 4.68 0.26 12.30 o 15 1 0 2455.13 2320.09 40.59 o 17 1 0 19.53 19.97 13.57 o 19 1 0 2053.80 2079.53 37.65 o 21 1 0 5748.46 6028.12 64.59 o 23 1 0 197.47 281.51 23.84 o 25 1 0 469.04 377.47 24.68 o 27 1 0 4285.50 4624.33 54.46 o 29 1 0 19.74 8.75 16.99 o 31 1 0 638.07 747.39 26.04 o 33 1 0 13.56 7.59 18.58 o 35 1 0 73.74 78.72 19.56 o 37 1 0 0.07 17.43 27.49 o 39 1 0 260.81 210.28 25.57 o 41 1 0 379.79 419.90 32.00 o 43 1 0 0.10 -4.01 26.71 o 45 1 0 13.41 49.74 26.41 o 47 1 0 112.42 39.67 22.87 o 49 1 0 8.36 33.82 41.23 o 51 1 0 0.33 97.92 56.80 o 0 2 0 34849.32 34853.25 342.04 o 2 2 0 394.14 457.24 16.60 o 4 2 0 13.86 11.23 13.33 o 6 2 0 10665.36 10841.81 99.75 o 8 2 0 4208.10 4156.06 47.34 o 10 2 0 778.04 882.46 30.71 o 12 2 0 2282.00 1949.51 46.53 o 14 2 0 3495.37 3781.63 57.91 o 16 2 0 30632.42 31058.84 323.21 o 18 2 0 95.86 102.28 24.90 o 20 2 0 7785.01 7618.96 63.11 o 22 2 0 145.62 152.98 10.34 o 24 2 0 867.41 925.13 20.03 o 26 2 0 69.81 80.46 12.69 o 28 2 0 572.20 471.84 23.31 o 30 2 0 393.25 570.54 22.13 o 32 2 0 2170.29 2305.22 50.04 o 34 2 0 62.51 65.40 14.89 o 36 2 0 543.32 643.87 31.74 o 38 2 0 118.44 164.49 31.95 o 40 2 0 38.93 21.51 16.72 o 42 2 0 3.96 17.03 22.75 o 44 2 0 243.22 258.84 45.47 o 46 2 0 44.80 9.38 47.75 o 48 2 0 74.52 47.87 37.31 o 50 2 0 71.99 -8.39 68.01 o 1 3 0 8776.58 8342.09 78.84 o 3 3 0 4053.63 3816.20 45.87 o 5 3 0 29.29 73.62 16.92 o 7 3 0 850.13 842.43 20.29 o 9 3 0 83.18 58.32 20.20 o 11 3 0 15948.22 16310.86 201.35 o 13 3 0 48.64 27.64 14.09 o 15 3 0 18646.42 18617.30 200.83 o 17 3 0 5199.15 4902.43 74.66 o 19 3 0 840.88 870.70 61.74 o 21 3 0 587.76 636.54 26.41 o 23 3 0 232.37 226.78 29.61 o 25 3 0 3805.71 3729.45 84.18 o 27 3 0 2.26 -1.97 20.49 o 29 3 0 52.57 40.65 26.77 o 31 3 0 4271.11 4108.40 122.63 o 33 3 0 179.42 218.34 41.23 o 35 3 0 1.74 8.85 27.24 o 37 3 0 161.47 140.44 44.16 o 39 3 0 42.42 52.64 33.53 o 41 3 0 223.32 302.38 85.45 o 43 3 0 270.30 254.45 65.43 o 45 3 0 35.32 47.32 27.36 o 47 3 0 51.80 -8.22 61.81 o 49 3 0 9.01 64.09 49.50 o 0 4 0 2752.21 2907.60 73.15 o 2 4 0 1453.96 1404.30 45.94 o 4 4 0 3.65 6.42 13.84 o 6 4 0 834.77 909.47 24.33 o 8 4 0 359.64 366.35 21.23 o 10 4 0 164.33 185.39 15.55 o 12 4 0 30.11 13.55 6.54 o 14 4 0 112.99 128.15 11.68 o 16 4 0 1756.85 1697.66 75.36 o 18 4 0 1657.69 1341.56 115.75 o 20 4 0 5319.75 5066.79 69.58 o 22 4 0 1194.23 1143.30 33.22 o 24 4 0 362.54 338.12 25.09 o 26 4 0 71.23 77.37 29.47 o 28 4 0 95.51 106.77 27.36 o 30 4 0 34.92 19.25 25.17 o 32 4 0 98.33 98.87 33.71 o 34 4 0 425.50 393.14 39.85 o 36 4 0 19.99 -18.95 33.83 o 38 4 0 4.80 -25.57 37.09 o 40 4 0 88.50 39.75 29.87 o 42 4 0 49.41 -0.33 71.34 o 46 4 0 30.43 44.38 77.26 o 1 5 0 852.52 658.93 28.28 o 3 5 0 253.62 308.23 26.69 o 5 5 0 6.24 -9.82 14.33 o 7 5 0 184.89 212.95 18.95 o 9 5 0 806.32 723.82 27.41 o 11 5 0 3021.52 3129.82 45.99 o 13 5 0 136.47 119.02 20.22 o 15 5 0 7911.75 8227.19 132.22 o 17 5 0 927.80 1014.38 71.02 o 19 5 0 229.35 246.14 60.96 o 21 5 0 3779.31 3496.93 86.09 o 23 5 0 95.13 108.43 58.10 o 25 5 0 2103.25 1903.10 99.29 o 27 5 0 53.84 -34.85 65.10 o 29 5 0 658.87 950.81 154.36 o 31 5 0 157.73 75.18 72.17 o 33 5 0 18.80 -9.56 47.40 o 35 5 0 1.58 45.30 53.94 o 37 5 0 836.84 861.72 117.04 o 39 5 0 73.55 70.34 120.17 o 41 5 0 339.79 409.00 98.96 o 43 5 0 19.89 7.23 85.15 o 45 5 0 2.23 234.60 184.61 o 0 6 0 281.43 282.55 43.17 o 2 6 0 892.93 809.17 31.58 o 4 6 0 580.78 645.23 33.03 o 6 6 0 0.21 -7.68 16.92 o 8 6 0 475.70 446.17 20.82 o 10 6 0 0.23 1.12 11.77 o 12 6 0 150.18 160.61 19.95 o 14 6 0 126.26 109.09 19.60 o 16 6 0 6313.25 6140.84 125.36 o 18 6 0 210.59 220.82 18.55 o 20 6 0 1093.60 1194.14 70.97 o 22 6 0 414.94 562.43 89.86 o 24 6 0 13.21 8.25 48.51 o 26 6 0 201.80 71.34 69.04 o 28 6 0 2.56 -31.24 63.45 o 30 6 0 105.03 179.84 84.82 o 32 6 0 126.49 79.89 77.92 o 34 6 0 4.96 78.58 81.87 o 36 6 0 13.86 52.49 61.47 o 38 6 0 1.28 -45.04 89.76 o 40 6 0 26.45 -42.93 89.10 o 1 7 0 43.76 30.62 28.62 o 3 7 0 592.95 569.47 30.85 o 5 7 0 3464.69 3418.85 60.14 o 7 7 0 272.72 292.69 26.61 o 9 7 0 1636.84 1533.43 73.37 o 11 7 0 1.64 10.44 12.96 o 13 7 0 293.84 253.08 28.48 o 15 7 0 507.96 533.98 27.86 o 17 7 0 80.30 80.32 20.64 o 19 7 0 56.49 48.34 27.06 o 21 7 0 1003.71 992.44 60.90 o 23 7 0 5.86 54.15 47.38 o 25 7 0 163.62 158.80 117.37 o 29 7 0 19.27 96.00 73.32 o 31 7 0 207.25 181.48 86.47 o 33 7 0 75.49 159.79 98.63 o 0 8 0 10253.47 10771.82 191.47 o 2 8 0 403.20 398.05 34.48 o 4 8 0 1340.39 1408.60 110.70 o 6 8 0 2268.63 2313.23 117.88 o 8 8 0 58.33 54.93 15.92 o 10 8 0 54.64 52.12 34.45 o 12 8 0 38.85 33.08 27.26 o 14 8 0 22.07 19.93 24.87 o 16 8 0 15.85 46.89 22.92 o 18 8 0 108.67 130.67 31.12 o 20 8 0 10.51 -26.63 94.03 o 22 8 0 49.52 40.11 101.92 o 24 8 0 135.16 19.40 103.56 o 26 8 0 0.32 12.49 48.97 o 28 8 0 88.08 69.35 56.24 o 30 8 0 186.11 238.69 144.66 o 1 9 0 2.74 7.99 22.86 o 3 9 0 71.22 130.89 33.23 o 5 9 0 665.27 715.04 49.51 o 7 9 0 32.82 22.59 28.65 o 9 9 0 13.58 -32.31 35.84 o 11 9 0 314.85 208.99 57.72 o 13 9 0 50.25 31.89 46.39 o 15 9 0 87.62 57.54 55.56 o 17 9 0 6.39 11.51 53.92 o 19 9 0 68.04 42.74 62.47 o 21 9 0 59.66 28.27 66.74 o 23 9 0 2.99 -26.63 112.11 o 25 9 0 38.19 29.92 118.03 o 27 9 0 0.09 18.08 131.18 o 0 10 0 94.67 56.97 70.19 o 2 10 0 0.88 -17.71 42.74 o 4 10 0 135.96 91.77 30.36 o 6 10 0 15.50 35.24 26.61 o 8 10 0 114.52 94.66 35.51 o 10 10 0 195.34 194.25 41.43 o 12 10 0 68.69 205.49 98.63 o 14 10 0 8.34 144.00 105.54 o 16 10 0 273.58 89.76 111.46 o -51 1 1 307.04 305.81 69.70 o -49 1 1 2.66 -19.18 55.46 o -47 1 1 507.35 562.73 30.56 o -45 1 1 247.36 355.23 37.27 o -43 1 1 623.29 656.60 30.94 o -41 1 1 775.82 913.85 64.46 o -39 1 1 89.78 94.92 23.29 o -37 1 1 1426.57 1320.27 33.38 o -35 1 1 1931.01 1910.25 36.24 o -33 1 1 105.74 128.44 33.49 o -31 1 1 667.69 747.23 29.99 o -29 1 1 1246.72 1283.49 28.99 o -27 1 1 940.98 909.59 21.86 o -25 1 1 642.44 714.54 21.04 o -23 1 1 778.10 998.04 30.53 o -21 1 1 8374.85 9222.90 103.79 o -19 1 1 146.44 63.50 15.26 o -17 1 1 669.21 751.65 24.11 o -15 1 1 11442.35 10594.98 87.98 o -13 1 1 169.60 115.98 16.58 o -11 1 1 123844.48 116734.48 1341.87 o -9 1 1 10881.25 10269.16 172.68 o -7 1 1 12567.19 12041.04 151.59 o -5 1 1 3083.14 3073.53 35.25 o -3 1 1 23822.30 23309.14 208.27 o 3 1 1 2401.30 2388.85 26.78 o 5 1 1 77177.92 70727.59 745.46 o 7 1 1 1550.15 1409.82 19.64 o 9 1 1 1779.79 1866.08 22.50 o 11 1 1 213.43 218.72 13.40 o 13 1 1 29.87 18.49 12.69 o 15 1 1 318.63 296.05 16.06 o 17 1 1 504.41 592.44 17.70 o 19 1 1 328.12 256.43 20.96 o 21 1 1 450.95 415.78 18.15 o 23 1 1 340.47 275.09 16.77 o 25 1 1 498.23 437.16 24.30 o 27 1 1 2359.51 2532.71 49.01 o 29 1 1 1185.18 1139.00 30.98 o 31 1 1 1389.79 1339.14 36.56 o 33 1 1 312.91 335.81 23.79 o 35 1 1 1882.66 1847.06 40.98 o 37 1 1 2560.41 2701.38 54.49 o 39 1 1 82.76 69.97 20.60 o 41 1 1 2434.24 2486.85 98.70 o 43 1 1 51.65 29.35 25.09 o 45 1 1 54.25 72.60 27.61 o 47 1 1 132.24 70.83 30.11 o 49 1 1 52.61 29.14 72.59 o 51 1 1 139.33 268.44 112.93 o -50 2 1 43.62 41.84 45.34 o -48 2 1 37.40 15.09 32.69 o -46 2 1 196.29 239.45 138.25 o -44 2 1 0.01 11.76 37.11 o -42 2 1 2032.67 1949.17 66.10 o -40 2 1 255.44 306.10 45.21 o -38 2 1 1692.86 1843.18 44.68 o -36 2 1 116.81 132.71 19.05 o -34 2 1 65.20 91.77 16.42 o -32 2 1 845.43 850.16 26.81 o -30 2 1 756.46 852.83 22.25 o -28 2 1 633.09 559.72 25.32 o -26 2 1 320.74 291.33 16.76 o -24 2 1 32.63 38.29 10.94 o -22 2 1 721.27 786.20 18.36 o -20 2 1 367.77 265.52 17.99 o -18 2 1 3974.64 4013.56 59.21 o -16 2 1 4298.83 4334.18 67.87 o -14 2 1 2483.18 2825.96 42.03 o -12 2 1 832.03 689.99 23.67 o -10 2 1 35253.16 34192.42 303.83 o -8 2 1 282.04 274.70 18.60 o -6 2 1 205.18 237.90 19.30 o -4 2 1 39.61 43.37 15.78 o -2 2 1 1853.84 2195.19 45.14 o 0 2 1 11520.02 11531.84 99.39 o 2 2 1 2670.20 2808.20 32.26 o 4 2 1 7604.61 7001.74 64.46 o 6 2 1 30507.52 29003.67 271.65 o 8 2 1 9804.00 8884.23 84.89 o 10 2 1 5.11 9.26 12.97 o 12 2 1 1062.37 926.23 24.59 o 14 2 1 13.73 20.56 16.09 o 16 2 1 1202.02 1050.57 21.23 o 18 2 1 1942.81 1913.28 31.86 o 20 2 1 329.38 334.36 19.75 o 22 2 1 2252.25 2336.27 32.63 o 24 2 1 1.01 -0.61 9.64 o 26 2 1 674.70 790.34 23.53 o 28 2 1 470.48 441.75 20.68 o 30 2 1 428.50 443.81 19.26 o 32 2 1 451.78 444.54 32.81 o 34 2 1 221.12 205.32 20.40 o 36 2 1 1.44 -2.04 14.50 o 38 2 1 1095.11 1017.09 49.72 o 40 2 1 34.77 22.96 18.37 o 42 2 1 160.48 111.31 23.14 o 44 2 1 111.15 67.73 45.29 o 46 2 1 46.70 13.16 48.22 o 48 2 1 16.37 16.47 32.15 o 50 2 1 11.90 95.02 141.70 o -49 3 1 9.57 25.79 47.00 o -47 3 1 119.55 35.84 42.41 o -45 3 1 40.47 83.86 38.84 o -43 3 1 84.63 22.17 32.49 o -41 3 1 101.91 112.61 77.92 o -39 3 1 0.00 -16.65 26.32 o -37 3 1 59.68 33.04 31.80 o -35 3 1 83.91 87.31 23.99 o -33 3 1 15.35 59.70 35.37 o -31 3 1 12046.47 11655.59 225.51 o -29 3 1 298.51 303.16 34.71 o -27 3 1 5344.65 5071.96 80.46 o -25 3 1 1151.05 1255.38 40.63 o -23 3 1 15.50 1.30 21.35 o -21 3 1 6708.88 6512.49 89.89 o -19 3 1 2141.90 2315.04 42.28 o -17 3 1 1363.02 1173.96 30.64 o -15 3 1 83.85 209.49 58.68 o -13 3 1 103.33 79.37 13.21 o -11 3 1 29578.61 31225.81 307.86 o -9 3 1 653.13 763.15 21.52 o -7 3 1 4105.77 4441.03 50.99 o -5 3 1 1848.03 2042.32 38.37 o -3 3 1 3007.21 2942.93 39.93 o -1 3 1 8.67 23.93 15.22 o 1 3 1 953.57 922.94 19.37 o 3 3 1 277.65 380.91 16.51 o 5 3 1 18711.54 18451.21 138.20 o 7 3 1 163.50 195.01 17.53 o 9 3 1 10186.64 10456.58 94.12 o 11 3 1 432.59 468.31 17.27 o 13 3 1 1110.01 1316.33 22.26 o 15 3 1 8779.54 8728.59 113.62 o 17 3 1 379.85 353.96 21.11 o 19 3 1 277.72 309.21 18.39 o 21 3 1 8338.38 8589.61 112.56 o 23 3 1 36.97 49.80 20.57 o 25 3 1 140.74 145.84 31.27 o 27 3 1 702.09 680.37 45.94 o 29 3 1 1606.69 1704.49 50.93 o 31 3 1 10.46 1.28 34.80 o 33 3 1 1655.52 1779.33 71.09 o 35 3 1 106.05 40.08 35.64 o 37 3 1 15.37 12.66 39.79 o 39 3 1 45.46 44.41 32.97 o 41 3 1 69.44 -3.29 31.56 o 43 3 1 103.91 49.97 124.94 o 45 3 1 0.38 31.74 40.03 o 47 3 1 751.06 550.85 411.96 o 49 3 1 0.04 15.67 47.07 o -46 4 1 10.09 -28.48 57.62 o -44 4 1 38.17 13.48 72.66 o -42 4 1 0.10 -14.14 28.27 o -40 4 1 304.62 322.10 67.77 o -38 4 1 958.99 786.09 131.51 o -36 4 1 271.22 340.20 104.72 o -34 4 1 607.17 490.97 73.52 o -32 4 1 20.48 97.84 32.66 o -30 4 1 405.83 324.54 36.66 o -28 4 1 827.45 707.59 33.34 o -26 4 1 25116.50 24581.76 293.84 o -24 4 1 10.87 55.33 26.09 o -22 4 1 2604.88 2483.19 46.73 o -20 4 1 2338.84 2157.50 55.05 o -18 4 1 66.68 76.28 39.67 o -16 4 1 681.01 801.29 50.67 o -14 4 1 2682.62 2634.66 61.41 o -12 4 1 7776.64 7391.85 86.49 o -10 4 1 29955.43 31945.30 411.48 o -8 4 1 7578.40 8280.76 74.94 o -6 4 1 82.52 161.33 17.95 o -4 4 1 7093.13 6750.23 68.56 o -2 4 1 1117.17 1214.70 30.34 o 0 4 1 908.86 725.61 23.96 o 2 4 1 632.15 580.80 18.87 o 4 4 1 1385.49 1515.27 28.67 o 6 4 1 3.78 35.82 14.64 o 8 4 1 4117.46 4411.44 49.96 o 10 4 1 11269.21 11777.38 106.37 o 12 4 1 623.41 513.35 17.49 o 14 4 1 535.90 633.41 20.05 o 16 4 1 6742.69 7388.38 105.40 o 18 4 1 9.39 22.62 28.55 o 20 4 1 4110.61 4094.87 96.44 o 22 4 1 6478.62 5907.53 101.74 o 24 4 1 505.65 699.80 64.98 o 26 4 1 16307.96 15745.28 357.28 o 28 4 1 244.33 393.63 108.43 o 30 4 1 926.66 1163.09 85.33 o 32 4 1 28.36 -3.54 40.26 o 34 4 1 302.01 269.74 58.93 o 38 4 1 27.20 55.88 62.14 o 40 4 1 128.00 204.42 47.06 o 42 4 1 661.25 738.10 115.07 o 44 4 1 12.61 -16.83 54.20 o 46 4 1 85.60 -20.38 74.30 o -43 5 1 4.38 -4.35 66.58 o -41 5 1 15.78 52.93 73.97 o -37 5 1 45.42 46.64 52.84 o -35 5 1 35.99 43.87 22.99 o -33 5 1 0.01 22.14 25.27 o -31 5 1 949.39 725.93 151.81 o -29 5 1 91.27 6.46 26.09 o -27 5 1 2879.80 2252.31 232.61 o -25 5 1 1113.26 767.74 62.78 o -23 5 1 801.00 604.46 167.89 o -21 5 1 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