#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/29/2012912.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_2012912_Fobs loop_ _publ_author_name 'Ku\'znik, Nikodem' 'Zawadiak, Jan' 'Gilner, Danuta' 'Wieckol, Angelika' 'Wagner, Pawe\/l' 'Kubicki, Maciej' _publ_section_title ; 1,4-Bis[(1-methyl-1-phenylethyl)peroxymethyl]benzene ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o549 _journal_page_last o550 _journal_volume 58 _journal_year 2002 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-I 2ya' _symmetry_space_group_name_H-M 'I 1 2/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.440 _cell_angle_gamma 90.000 _cell_length_a 15.3680 _cell_length_b 6.2200 _cell_length_c 23.1420 _exptl_crystal_F_000 872.00 _reflns_d_resolution_high 0.8390 _[local]_cod_data_source_file av1111Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Nadt1 in I2/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 254.67 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '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 2 0 0 18039.40 21550.44 254.29 o 4 0 0 30254.29 32928.82 266.85 o 6 0 0 18938.36 20771.50 104.01 o 8 0 0 4453.72 4587.00 138.42 o 10 0 0 503.84 459.00 10.45 o 12 0 0 446.47 439.39 8.45 o 14 0 0 73.95 82.44 4.76 o 16 0 0 77.75 81.29 5.23 o 18 0 0 0.15 -2.37 6.96 o 1 1 0 10516.29 10714.99 78.74 o 3 1 0 7058.85 6603.19 81.98 o 5 1 0 3897.78 4105.55 44.58 o 7 1 0 7869.10 8243.81 71.65 o 9 1 0 8.14 25.06 6.22 o 11 1 0 14.26 15.70 11.94 o 13 1 0 43.09 2.08 23.65 o 15 1 0 216.03 204.42 7.07 o 17 1 0 2.46 19.63 26.60 o 0 2 0 12709.93 13698.82 108.91 o 2 2 0 1326.91 1347.38 31.30 o 4 2 0 2331.89 2320.26 37.49 o 6 2 0 707.82 681.48 14.86 o 8 2 0 1805.28 1848.60 33.23 o 10 2 0 35.00 31.36 14.46 o 12 2 0 141.17 163.70 6.05 o 14 2 0 1.02 1.01 23.17 o 16 2 0 9.77 -3.94 25.77 o 1 3 0 145.38 155.13 3.81 o 3 3 0 14.83 15.50 4.96 o 5 3 0 656.51 734.89 26.82 o 7 3 0 23.71 21.68 5.29 o 9 3 0 344.79 309.82 11.45 o 11 3 0 6.02 1.58 23.13 o 13 3 0 225.23 210.16 10.77 o 15 3 0 46.16 25.02 12.61 o 0 4 0 484.84 510.55 13.48 o 2 4 0 607.06 700.89 12.99 o 4 4 0 12.41 16.12 28.41 o 6 4 0 621.56 681.26 27.30 o 8 4 0 15.96 12.12 25.77 o 10 4 0 352.50 334.85 11.95 o 12 4 0 0.82 -4.19 6.94 o 14 4 0 2.16 -12.61 29.75 o 1 5 0 116.99 103.86 8.91 o 3 5 0 2.51 -8.96 27.57 o 5 5 0 459.02 437.12 14.99 o 7 5 0 1334.75 1259.48 22.65 o 9 5 0 159.81 158.47 9.25 o 11 5 0 1.98 1.26 19.33 o 13 5 0 4.26 3.99 30.12 o 0 6 0 192.14 192.09 8.75 o 2 6 0 62.28 58.15 5.71 o 4 6 0 53.57 39.52 11.94 o 6 6 0 118.69 120.07 6.42 o 8 6 0 29.74 20.62 8.59 o 10 6 0 104.62 119.43 6.54 o 1 7 0 48.16 19.65 32.93 o 3 7 0 73.87 57.84 6.66 o 5 7 0 22.99 4.41 13.95 o -18 1 1 56.63 79.02 8.07 o -16 1 1 87.88 72.97 7.73 o -14 1 1 325.67 317.39 8.41 o -12 1 1 1552.86 1478.06 38.23 o -10 1 1 996.69 950.53 25.00 o -8 1 1 4518.46 4215.41 78.29 o -6 1 1 426.86 379.07 10.45 o -4 1 1 17856.35 19574.44 128.71 o -2 1 1 12526.20 12421.71 86.59 o 0 1 1 12596.86 12699.21 79.54 o 2 1 1 15216.32 15892.63 98.75 o 4 1 1 580.35 528.88 14.54 o 6 1 1 3890.96 3673.29 63.96 o 8 1 1 1.53 -24.54 24.54 o 10 1 1 403.12 402.18 10.78 o 12 1 1 162.74 165.51 6.73 o 14 1 1 627.02 564.71 15.50 o 16 1 1 95.83 82.39 7.73 o 18 1 1 12.33 -9.75 41.02 o -17 2 1 1.56 12.44 40.34 o -15 2 1 53.02 -5.38 38.00 o -13 2 1 67.01 74.65 6.73 o -11 2 1 454.02 492.77 12.80 o -9 2 1 367.25 368.10 10.10 o -7 2 1 150.94 148.05 5.38 o -5 2 1 1272.04 1321.87 35.95 o -3 2 1 856.18 868.43 24.04 o -1 2 1 292.44 279.81 8.09 o 1 2 1 1132.54 1059.43 27.86 o 3 2 1 253.28 254.36 7.07 o 5 2 1 33.98 15.47 25.89 o 7 2 1 19.07 7.73 26.90 o 9 2 1 242.46 251.09 6.73 o 11 2 1 274.39 284.40 7.40 o 13 2 1 165.36 160.80 7.40 o 15 2 1 46.31 23.87 42.70 o 17 2 1 1.01 -6.39 37.32 o -16 3 1 3.09 -15.46 42.36 o -14 3 1 0.93 0.00 37.65 o -12 3 1 72.34 54.48 7.06 o -10 3 1 779.00 758.79 17.20 o -8 3 1 1.23 -24.88 30.93 o -6 3 1 170.02 164.20 5.72 o -4 3 1 1535.95 1649.67 42.73 o -2 3 1 58.99 77.69 5.38 o 0 3 1 1949.03 1670.20 45.62 o 2 3 1 182.82 176.70 6.39 o 4 3 1 38.21 67.25 5.38 o 6 3 1 993.55 991.40 27.37 o 8 3 1 2.07 -8.40 30.59 o 10 3 1 70.08 31.27 38.34 o 12 3 1 213.54 193.46 7.74 o 14 3 1 4.59 0.00 37.32 o 16 3 1 2.18 -42.36 42.36 o -15 4 1 23.05 28.58 44.04 o -13 4 1 0.40 19.50 36.64 o -11 4 1 17.42 -38.33 39.00 o -9 4 1 608.72 628.09 15.16 o -7 4 1 62.14 68.26 7.06 o -5 4 1 38.11 41.36 6.39 o -3 4 1 475.09 544.17 16.17 o -1 4 1 342.10 350.23 9.43 o 1 4 1 43.03 50.10 5.72 o 3 4 1 46.39 -4.71 33.29 o 5 4 1 96.15 92.16 6.73 o 7 4 1 58.88 52.46 7.06 o 9 4 1 126.88 130.17 7.74 o 11 4 1 18.32 31.27 37.99 o 13 4 1 29.56 30.60 38.67 o 15 4 1 17.98 31.60 45.72 o -12 5 1 22.97 27.23 43.71 o -10 5 1 11.63 -41.69 41.69 o -8 5 1 173.57 197.13 8.41 o -6 5 1 9.88 -24.21 39.34 o -4 5 1 4.25 14.46 40.01 o -2 5 1 201.43 228.46 8.41 o 0 5 1 38.98 37.32 7.40 o 2 5 1 241.75 235.90 8.41 o 4 5 1 426.84 462.01 13.81 o 6 5 1 69.40 -22.19 43.72 o 8 5 1 51.07 54.81 7.73 o 10 5 1 17.45 26.90 43.03 o 12 5 1 80.43 85.41 8.74 o -9 6 1 38.21 -6.05 42.03 o -7 6 1 66.91 64.90 8.74 o -5 6 1 263.15 256.06 9.42 o -3 6 1 267.84 271.55 9.42 o -1 6 1 101.01 110.31 8.41 o 1 6 1 90.13 77.01 8.41 o 3 6 1 676.16 657.74 16.85 o 5 6 1 9.86 -15.80 47.07 o 7 6 1 21.14 -8.41 40.68 o 9 6 1 169.94 156.41 9.75 o -6 7 1 4.76 9.75 45.72 o -4 7 1 90.36 94.49 9.42 o -2 7 1 19.19 3.03 43.37 o 0 7 1 27.87 -18.16 47.07 o 2 7 1 115.38 110.98 9.75 o 4 7 1 0.05 18.83 48.41 o -18 0 2 35.07 -38.33 41.69 o -16 0 2 65.64 84.07 7.40 o -14 0 2 632.12 597.42 14.83 o -12 0 2 2084.88 2015.11 51.88 o -10 0 2 97.07 89.81 5.05 o -8 0 2 4589.91 4532.31 79.08 o -6 0 2 1407.67 1145.11 30.93 o -4 0 2 7197.76 6564.91 68.93 o -2 0 2 2349.48 2230.56 33.06 o 2 0 2 10376.78 10831.56 70.73 o 4 0 2 5741.75 5340.82 62.92 o 6 0 2 181.09 179.44 4.71 o 8 0 2 7.40 3.70 22.53 o 10 0 2 2206.56 2063.52 53.69 o 12 0 2 118.54 121.09 6.39 o 16 0 2 2.44 16.47 33.96 o 18 0 2 8.16 -3.03 40.34 o -17 1 2 27.29 0.00 38.66 o -15 1 2 8.27 25.21 31.94 o -13 1 2 233.82 260.44 7.74 o -11 1 2 564.88 516.31 12.47 o -9 1 2 25.03 22.86 4.71 o -7 1 2 0.92 -4.37 23.53 o -5 1 2 21.03 -20.85 21.86 o -3 1 2 17.54 12.44 4.37 o -1 1 2 9632.11 9623.88 73.13 o 1 1 2 8563.32 8386.21 68.34 o 3 1 2 3703.22 3482.94 52.21 o 5 1 2 52.65 49.44 4.04 o 7 1 2 2565.55 2736.64 61.16 o 9 1 2 9.84 -1.34 23.53 o 11 1 2 168.80 179.66 6.39 o 13 1 2 8.00 -8.40 33.62 o 15 1 2 56.94 49.43 7.06 o 17 1 2 0.62 -6.05 40.01 o -16 2 2 93.46 91.47 7.73 o -14 2 2 6.39 19.50 32.61 o -12 2 2 2157.02 2125.34 51.18 o -10 2 2 14.09 -1.68 29.25 o -8 2 2 309.97 274.43 6.06 o -6 2 2 10231.88 11229.06 122.03 o -4 2 2 7525.96 8176.15 94.67 o -2 2 2 657.72 602.54 15.55 o 0 2 2 1233.46 1138.90 30.61 o 2 2 2 59.98 46.42 4.37 o 4 2 2 772.01 716.13 19.61 o 6 2 2 110.04 103.28 5.38 o 8 2 2 289.89 306.05 8.75 o 10 2 2 212.89 197.19 6.73 o 12 2 2 259.82 258.79 7.74 o 14 2 2 21.57 12.10 36.31 o 16 2 2 3.23 -11.77 38.66 o -15 3 2 56.75 -8.74 41.36 o -13 3 2 0.01 -33.62 33.62 o -11 3 2 46.17 47.07 7.06 o -9 3 2 220.11 235.22 7.07 o -7 3 2 3.13 -30.59 30.59 o -5 3 2 546.23 594.12 15.85 o -3 3 2 240.94 255.54 8.08 o -1 3 2 344.32 355.12 9.77 o 1 3 2 1108.31 1165.34 30.81 o 3 3 2 3115.97 3258.17 70.88 o 5 3 2 272.42 296.28 7.74 o 7 3 2 289.05 252.49 7.74 o 9 3 2 97.68 84.08 6.73 o 11 3 2 702.41 718.65 16.85 o 13 3 2 85.28 63.89 7.40 o 15 3 2 7.81 -26.22 40.68 o -14 4 2 26.42 -26.90 43.37 o -12 4 2 2.41 23.20 36.98 o -10 4 2 99.34 94.17 7.74 o -8 4 2 514.18 500.58 13.81 o -6 4 2 557.17 574.90 16.85 o -4 4 2 394.74 407.53 9.77 o -2 4 2 141.79 119.77 6.39 o 0 4 2 87.93 85.43 6.05 o 2 4 2 25.38 13.79 30.93 o 4 4 2 30.56 38.33 6.39 o 6 4 2 168.37 163.17 7.40 o 8 4 2 136.64 125.47 7.74 o 10 4 2 40.39 11.43 36.99 o 12 4 2 2.53 -36.98 36.98 o 14 4 2 30.32 32.95 8.07 o -13 5 2 0.12 22.19 44.38 o -11 5 2 2.08 0.00 42.02 o -9 5 2 200.46 179.31 8.75 o -7 5 2 114.65 109.98 8.07 o -5 5 2 752.76 712.71 18.54 o -3 5 2 405.16 388.24 11.79 o -1 5 2 788.04 791.19 22.60 o 1 5 2 159.15 180.31 8.07 o 3 5 2 172.07 170.56 8.41 o 5 5 2 0.46 -0.34 7.73 o 7 5 2 218.92 226.10 8.75 o 9 5 2 205.86 171.57 8.75 o 11 5 2 10.43 34.29 43.37 o 13 5 2 6.95 15.80 45.39 o -10 6 2 2.09 -47.40 47.74 o -8 6 2 69.89 66.58 8.74 o -6 6 2 0.14 -2.69 43.03 o -4 6 2 90.63 90.13 8.41 o -2 6 2 268.22 276.26 9.42 o 0 6 2 130.82 126.46 8.41 o 2 6 2 247.87 218.71 9.42 o 4 6 2 167.19 167.18 9.08 o 6 6 2 134.05 119.40 9.08 o 8 6 2 16.09 29.25 43.71 o 10 6 2 2.90 -44.04 44.04 o -5 7 2 84.65 99.20 9.42 o -3 7 2 1.84 -30.59 44.04 o -1 7 2 0.20 36.64 44.38 o 1 7 2 36.95 -18.16 46.74 o 3 7 2 44.62 58.17 9.08 o 5 7 2 19.62 7.40 9.41 o -18 1 3 21.42 20.51 8.07 o -16 1 3 247.79 256.71 8.75 o -14 1 3 37.78 16.48 34.97 o -12 1 3 12.42 21.18 31.60 o -10 1 3 2787.22 2689.84 69.14 o -8 1 3 1278.97 1388.70 35.22 o -6 1 3 10024.48 10679.57 109.28 o -4 1 3 5575.64 5548.15 70.34 o -2 1 3 1735.53 1495.67 36.42 o 0 1 3 8622.53 8248.97 69.83 o 2 1 3 35.71 41.71 4.37 o 4 1 3 63.88 63.91 4.37 o 6 1 3 77.35 70.30 4.37 o 8 1 3 479.82 497.56 14.83 o 10 1 3 271.26 270.98 7.74 o 12 1 3 30.03 33.29 6.05 o 14 1 3 7.89 -39.00 39.00 o 16 1 3 71.56 88.77 7.73 o 18 1 3 0.41 -3.36 44.04 o -17 2 3 1.31 -6.39 41.69 o -15 2 3 83.06 78.69 7.40 o -13 2 3 249.93 228.81 7.74 o -11 2 3 995.67 950.55 26.33 o -9 2 3 20.19 20.51 28.92 o -7 2 3 1636.82 1626.30 42.07 o -5 2 3 2439.31 2596.18 59.78 o -3 2 3 3609.14 3867.93 64.64 o -1 2 3 5176.69 5332.29 71.32 o 1 2 3 2903.60 3072.51 55.16 o 3 2 3 13.97 5.38 22.86 o 5 2 3 718.71 721.85 20.27 o 7 2 3 68.24 77.02 5.04 o 9 2 3 0.38 -3.36 5.38 o 11 2 3 247.02 260.81 7.40 o 13 2 3 230.62 237.55 8.08 o 15 2 3 134.29 26.91 42.04 o 17 2 3 23.33 15.13 7.73 o -16 3 3 2.28 -5.38 7.73 o -14 3 3 39.03 48.08 7.73 o -12 3 3 199.06 214.98 8.07 o -10 3 3 208.37 198.52 7.74 o -8 3 3 25.24 26.56 6.05 o -6 3 3 504.21 548.37 15.17 o -4 3 3 1068.89 1226.70 31.45 o -2 3 3 4.30 8.07 28.24 o 0 3 3 93.49 89.14 5.38 o 2 3 3 1.80 -15.13 27.23 o 4 3 3 1438.26 1472.88 37.96 o 6 3 3 771.08 791.42 21.60 o 8 3 3 678.16 693.97 18.88 o 10 3 3 1185.07 1192.31 29.72 o 12 3 3 206.31 218.68 8.07 o 14 3 3 30.63 29.92 43.04 o 16 3 3 49.02 6.39 41.69 o -15 4 3 7.91 26.90 8.07 o -13 4 3 158.28 157.42 8.75 o -11 4 3 61.56 5.04 37.32 o -9 4 3 1071.41 1068.62 27.34 o -7 4 3 75.07 93.15 7.06 o -5 4 3 2.47 -33.62 33.62 o -3 4 3 41.80 52.79 6.39 o -1 4 3 27.47 25.89 31.94 o 1 4 3 69.96 63.90 6.05 o 3 4 3 2.70 -23.87 32.95 o 5 4 3 25.65 28.58 6.72 o 7 4 3 0.33 11.43 37.99 o 9 4 3 186.64 187.39 8.41 o 11 4 3 169.00 147.67 8.41 o 13 4 3 6.19 -28.24 42.02 o 15 4 3 7.60 31.94 45.39 o -12 5 3 116.30 137.55 9.08 o -10 5 3 3.18 10.09 7.73 o -8 5 3 22.59 34.63 7.73 o -6 5 3 12.21 4.37 7.73 o -4 5 3 5.62 -8.40 38.33 o -2 5 3 57.66 60.19 7.73 o 0 5 3 19.67 -2.02 39.00 o 2 5 3 20.79 19.84 40.01 o 4 5 3 0.79 -20.84 38.66 o 6 5 3 34.67 29.25 7.73 o 8 5 3 4.73 -4.71 39.33 o 10 5 3 28.51 35.64 8.07 o 12 5 3 116.84 127.80 9.08 o -9 6 3 44.65 42.37 8.74 o -7 6 3 42.36 48.75 8.74 o -5 6 3 1.33 -45.72 45.72 o -3 6 3 393.80 367.27 10.44 o -1 6 3 83.62 79.36 8.41 o 1 6 3 32.89 0.00 38.33 o 3 6 3 2.02 8.74 8.07 o 5 6 3 0.04 2.69 43.37 o 7 6 3 0.04 -5.72 44.71 o 9 6 3 31.02 15.80 8.74 o -4 7 3 3.80 -51.77 51.77 o -2 7 3 3.31 -42.70 44.71 o 0 7 3 64.26 70.95 9.42 o 2 7 3 12.28 9.75 8.74 o 4 7 3 29.26 40.68 50.77 o -18 0 4 254.04 292.03 9.76 o -16 0 4 6.95 -33.28 37.32 o -14 0 4 1.85 1.68 6.39 o -12 0 4 3001.95 2648.65 68.39 o -10 0 4 1816.99 1693.76 45.10 o -8 0 4 3785.88 3843.68 74.19 o -6 0 4 2727.82 2896.54 56.92 o -4 0 4 855.09 778.50 20.34 o -2 0 4 693.04 655.67 18.34 o 0 0 4 11314.53 11117.47 75.01 o 2 0 4 2095.99 1960.73 36.69 o 4 0 4 2089.05 2049.89 43.92 o 6 0 4 6885.24 6854.37 86.79 o 8 0 4 1147.68 1391.88 36.55 o 10 0 4 0.02 3.70 5.04 o 12 0 4 20.36 -5.72 30.26 o 14 0 4 1235.11 1235.84 31.06 o 16 0 4 579.66 539.90 13.47 o 18 0 4 94.03 122.74 8.41 o -17 1 4 20.35 23.20 7.40 o -15 1 4 129.26 130.16 7.40 o -13 1 4 1.83 -12.78 33.96 o -11 1 4 4.91 1.68 29.25 o -9 1 4 365.08 353.31 10.10 o -7 1 4 8.74 18.49 23.87 o -5 1 4 1985.90 2107.39 48.82 o -3 1 4 324.71 322.80 7.76 o -1 1 4 19442.82 20468.35 121.76 o 1 1 4 24436.21 25631.57 137.91 o 3 1 4 675.85 638.75 16.59 o 5 1 4 308.78 326.21 9.10 o 7 1 4 234.18 219.51 6.06 o 9 1 4 216.42 210.35 5.72 o 11 1 4 115.21 107.30 6.39 o 13 1 4 116.24 125.12 7.06 o 15 1 4 103.20 87.78 7.40 o 17 1 4 12.40 30.59 41.02 o -16 2 4 27.52 -3.03 39.34 o -14 2 4 20.41 24.88 6.72 o -12 2 4 34.12 42.03 6.72 o -10 2 4 465.94 495.87 11.79 o -8 2 4 0.02 14.79 5.04 o -6 2 4 243.87 278.77 7.74 o -4 2 4 1469.41 1489.04 38.38 o -2 2 4 498.91 479.32 13.16 o 0 2 4 3.99 8.07 23.20 o 2 2 4 13.51 12.44 4.37 o 4 2 4 73.73 82.41 4.71 o 6 2 4 2056.26 2127.30 54.78 o 8 2 4 129.38 153.07 5.72 o 10 2 4 9.62 24.88 30.26 o 12 2 4 412.98 388.91 8.75 o 14 2 4 136.83 127.14 7.74 o 16 2 4 0.63 5.72 40.01 o -15 3 4 37.38 -20.51 43.04 o -13 3 4 3.55 8.74 7.06 o -11 3 4 20.14 -23.87 36.98 o -9 3 4 590.49 562.14 15.84 o -7 3 4 36.44 33.96 6.05 o -5 3 4 723.77 764.70 19.24 o -3 3 4 305.22 310.18 7.07 o -1 3 4 4536.76 4872.15 82.21 o 1 3 4 941.63 1034.66 28.40 o 3 3 4 85.46 110.32 5.72 o 5 3 4 279.51 318.84 8.08 o 7 3 4 114.47 129.50 6.39 o 9 3 4 534.67 526.63 14.15 o 11 3 4 5.33 23.87 32.95 o 13 3 4 445.06 439.72 11.45 o 15 3 4 2.22 -40.01 40.01 o -14 4 4 12.26 18.15 43.03 o -12 4 4 35.79 31.94 38.67 o -10 4 4 186.91 225.73 8.41 o -8 4 4 576.94 610.20 16.51 o -6 4 4 117.38 116.04 7.40 o -4 4 4 92.99 95.85 6.73 o -2 4 4 191.58 195.17 6.73 o 0 4 4 258.65 245.05 7.41 o 2 4 4 61.09 84.41 6.39 o 4 4 4 49.20 51.78 6.73 o 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