#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/92/2209259.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_2209259_Fobs loop_ _publ_author_name 'Butt, M. Saeed' 'Akhtar, Zareen' 'Bolte, Michael' 'Khawar Rauf, M.' 'Zafar-uz-Zaman, M' _publ_section_title ; Bis(4-aminophenoxy)methane ; _journal_coeditor_code LH2080 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2541 _journal_page_last o2543 _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 109.867 _cell_angle_gamma 90.000 _cell_length_a 29.3750 _cell_length_b 9.6601 _cell_length_c 17.0900 _exptl_crystal_F_000 1952.00 _reflns_d_resolution_high 0.8229 _[local]_cod_data_source_file lh2080Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rauf11 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 690.43 _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 8.03 0.00 34.28 o 8 0 0 154873.55 154508.27 11553.38 o 10 0 0 60.63 58.98 93.85 o 12 0 0 1391.16 1202.35 118.44 o 14 0 0 28.19 56.77 92.56 o 16 0 0 2128.59 1479.23 183.50 o 18 0 0 8.84 -24.49 106.81 o 20 0 0 14.80 96.97 268.21 o 22 0 0 136.47 -26.53 148.70 o 24 0 0 12005.26 11201.26 268.89 o 26 0 0 39.29 -49.95 182.97 o 28 0 0 618.90 695.18 189.49 o 30 0 0 404.76 196.77 306.69 o 32 0 0 1615.89 2223.37 242.01 o 5 1 0 2016.17 1408.71 85.71 o 7 1 0 588.47 510.20 51.89 o 9 1 0 1132.65 1087.29 68.06 o 11 1 0 761.54 783.67 65.68 o 13 1 0 23.48 44.27 76.64 o 15 1 0 247.43 261.02 71.33 o 17 1 0 179.77 243.20 73.89 o 19 1 0 125.47 10.10 84.85 o 21 1 0 116.98 240.71 94.79 o 23 1 0 1223.41 1227.42 123.75 o 25 1 0 409.99 407.54 123.48 o 27 1 0 3032.73 3041.35 150.61 o 29 1 0 93.16 234.82 139.21 o 31 1 0 8.10 168.56 149.96 o 33 1 0 32.04 251.15 173.84 o 0 2 0 8.70 0.00 24.66 o 2 2 0 195255.63 190660.00 8153.42 o 4 2 0 158.29 49.98 31.57 o 6 2 0 4326.32 3912.89 203.54 o 8 2 0 62.86 87.26 35.62 o 10 2 0 66585.78 63740.86 1445.09 o 12 2 0 0.69 115.44 55.95 o 14 2 0 293.46 364.03 68.28 o 16 2 0 0.02 -13.72 72.91 o 18 2 0 263.33 293.29 84.98 o 20 2 0 122.32 79.13 88.84 o 22 2 0 9026.92 8758.68 189.25 o 24 2 0 258.03 311.07 119.42 o 26 2 0 45.28 34.61 171.43 o 28 2 0 2.01 105.24 139.95 o 30 2 0 133.77 294.89 151.38 o 32 2 0 1.97 37.48 166.87 o 1 3 0 24406.83 23246.84 421.44 o 3 3 0 426.61 359.78 36.32 o 5 3 0 5.42 50.08 36.98 o 7 3 0 3467.22 3425.06 101.21 o 9 3 0 36.92 106.69 49.10 o 11 3 0 228.89 299.38 57.22 o 13 3 0 41.42 153.53 64.34 o 15 3 0 612.28 716.72 74.60 o 17 3 0 4846.16 5154.93 147.28 o 19 3 0 0.20 43.51 85.65 o 21 3 0 758.48 832.40 107.41 o 23 3 0 204.56 208.92 107.80 o 25 3 0 600.45 706.02 137.79 o 27 3 0 13.62 96.13 137.03 o 29 3 0 18.33 57.97 149.35 o 31 3 0 0.60 164.68 175.88 o 0 4 0 2604.66 2649.14 157.32 o 2 4 0 611.05 570.84 48.08 o 4 4 0 18882.24 20203.36 432.06 o 6 4 0 181.39 252.99 56.63 o 8 4 0 591.84 670.66 60.81 o 10 4 0 131.70 92.51 59.15 o 12 4 0 1317.41 1551.02 86.48 o 14 4 0 590.79 629.88 83.47 o 16 4 0 990.07 1047.38 97.10 o 18 4 0 51.59 241.09 95.08 o 20 4 0 7072.81 7274.38 157.27 o 22 4 0 3.18 -100.13 132.18 o 24 4 0 15.99 153.01 149.77 o 26 4 0 11.75 42.90 168.42 o 28 4 0 247.26 254.18 176.16 o 30 4 0 70.26 156.79 180.97 o 1 5 0 9783.02 10852.96 165.39 o 3 5 0 29.27 115.43 54.74 o 5 5 0 213.05 210.00 59.35 o 7 5 0 50.83 57.03 65.24 o 9 5 0 1855.43 1713.84 83.70 o 11 5 0 27.71 98.54 71.16 o 13 5 0 7.80 42.14 80.18 o 15 5 0 472.14 497.25 93.34 o 17 5 0 806.73 895.70 104.56 o 19 5 0 1407.54 1525.62 117.86 o 21 5 0 24.55 211.82 141.73 o 23 5 0 2979.32 2998.55 176.89 o 25 5 0 10.20 163.38 165.08 o 27 5 0 290.90 351.23 167.79 o 29 5 0 136.22 157.51 193.02 o 0 6 0 263.72 368.93 168.79 o 2 6 0 2538.63 2990.89 110.82 o 4 6 0 228.21 251.94 75.21 o 6 6 0 2342.95 2357.77 95.52 o 8 6 0 215.53 201.89 78.17 o 10 6 0 1852.19 1938.01 101.42 o 12 6 0 103.59 97.73 84.62 o 14 6 0 76.63 120.82 98.81 o 16 6 0 9.95 87.58 98.94 o 18 6 0 8044.89 8105.99 215.49 o 20 6 0 87.94 215.02 153.27 o 22 6 0 523.41 516.48 162.27 o 24 6 0 148.86 213.41 169.39 o 26 6 0 1233.07 1413.37 201.17 o 28 6 0 8.99 171.66 210.60 o 1 7 0 0.84 142.26 109.61 o 3 7 0 1.53 124.96 114.60 o 5 7 0 974.40 965.69 104.62 o 7 7 0 90.63 42.45 109.73 o 9 7 0 140.42 242.29 114.28 o 11 7 0 6773.01 6809.59 358.22 o 13 7 0 378.44 278.19 122.26 o 15 7 0 25.29 58.84 141.00 o 17 7 0 1415.52 1445.29 163.30 o 19 7 0 458.74 387.82 162.82 o 21 7 0 422.49 372.54 177.17 o 23 7 0 20.47 149.26 182.46 o 25 7 0 0.18 47.17 217.25 o 0 8 0 1107.75 1178.38 276.50 o 2 8 0 18.61 -5.56 179.28 o 4 8 0 140.67 348.04 144.10 o 6 8 0 33.57 141.24 147.21 o 8 8 0 61.04 268.95 139.71 o 10 8 0 103.50 114.50 138.21 o 12 8 0 1032.17 1136.02 135.10 o 14 8 0 105.40 16.96 138.33 o 16 8 0 6247.37 6129.40 217.99 o 18 8 0 101.77 -41.65 187.63 o 20 8 0 1473.58 1551.20 199.76 o 22 8 0 35.47 -2.73 193.12 o 24 8 0 77.14 302.33 218.21 o 1 9 0 12.47 22.44 192.96 o 3 9 0 2.42 -121.16 191.57 o 5 9 0 1386.29 1624.34 176.04 o 7 9 0 0.42 -53.39 163.16 o 9 9 0 520.39 256.90 162.10 o 11 9 0 967.10 922.08 164.43 o 13 9 0 109.48 168.33 154.63 o 15 9 0 23.57 107.22 154.73 o 17 9 0 120.83 301.46 164.36 o 19 9 0 161.30 380.92 170.52 o 21 9 0 404.62 302.08 212.10 o 0 10 0 22.30 160.02 311.61 o 2 10 0 205.00 334.90 232.57 o 4 10 0 10.96 -16.86 222.36 o 6 10 0 1382.97 1435.44 199.96 o 8 10 0 91.47 77.47 198.79 o 10 10 0 20.61 135.35 170.84 o 12 10 0 18.95 80.80 176.54 o 14 10 0 1442.33 1129.16 182.98 o 16 10 0 103.93 198.71 188.44 o 1 11 0 273.61 347.58 270.28 o 3 11 0 75.21 318.96 266.16 o 5 11 0 510.77 554.60 269.03 o 7 11 0 535.85 320.41 203.12 o 9 11 0 11.93 85.98 212.87 o 11 11 0 185.21 215.19 237.27 o -33 1 1 265.02 310.40 167.63 o -31 1 1 421.22 503.62 150.95 o -29 1 1 507.17 556.21 141.61 o -27 1 1 886.82 772.76 134.56 o -25 1 1 631.71 553.18 129.24 o -23 1 1 4.64 124.68 152.22 o -21 1 1 192.19 329.48 100.71 o -19 1 1 20.36 7.85 109.22 o -17 1 1 64.80 83.26 79.14 o -15 1 1 37.38 120.05 60.11 o -13 1 1 1292.56 1388.15 78.31 o -11 1 1 63.27 115.10 42.40 o -9 1 1 67.66 69.31 34.18 o -7 1 1 3032.29 2486.80 107.54 o -5 1 1 483.30 271.45 39.10 o 3 1 1 92.37 0.00 29.98 o 5 1 1 55.38 6.88 27.20 o 7 1 1 36.27 59.58 35.28 o 9 1 1 4424.29 4048.23 286.03 o 11 1 1 26.59 63.15 53.47 o 13 1 1 181.95 186.47 66.05 o 15 1 1 1.26 75.35 73.43 o 17 1 1 77.46 179.66 85.82 o 19 1 1 21.19 -25.77 91.99 o 21 1 1 34.52 -100.21 100.21 o 23 1 1 45.90 2.94 103.12 o 25 1 1 999.43 1206.62 127.44 o 27 1 1 373.60 298.24 134.97 o 29 1 1 34.04 26.08 143.18 o 31 1 1 2.72 -74.42 154.33 o -32 2 1 859.31 1003.73 169.39 o -30 2 1 12.70 55.43 148.71 o -28 2 1 59.68 148.06 138.94 o -26 2 1 80.54 59.71 123.58 o -24 2 1 17971.26 18382.92 372.70 o -22 2 1 23.58 102.08 103.99 o -20 2 1 186.75 189.22 98.31 o -18 2 1 16.89 -86.88 86.88 o -16 2 1 11984.07 13188.68 481.64 o -14 2 1 0.40 -18.97 58.62 o -12 2 1 30347.30 29962.76 1130.61 o -10 2 1 40.17 70.34 40.13 o -8 2 1 7566.19 6587.14 185.05 o -6 2 1 66.05 21.85 29.77 o -4 2 1 174717.41 173248.70 1880.18 o -2 2 1 101.14 17.04 23.03 o 0 2 1 22806.55 20703.95 438.14 o 2 2 1 337.29 138.62 55.98 o 4 2 1 2768.70 2150.12 142.08 o 6 2 1 0.23 21.89 44.47 o 8 2 1 12887.70 12903.13 245.72 o 10 2 1 108.68 181.44 63.21 o 12 2 1 910.94 759.74 75.64 o 14 2 1 0.12 -6.57 73.20 o 16 2 1 1997.10 2455.33 112.41 o 18 2 1 147.79 147.40 91.78 o 20 2 1 13.65 170.57 90.46 o 22 2 1 153.52 195.42 100.25 o 24 2 1 2597.48 2501.65 128.71 o 26 2 1 82.54 159.05 124.81 o 28 2 1 2225.32 2081.97 150.87 o 30 2 1 76.53 156.48 150.48 o 32 2 1 356.03 539.67 173.58 o -31 3 1 261.39 284.86 170.47 o -29 3 1 134.52 93.48 151.23 o -27 3 1 146.72 134.89 132.67 o -25 3 1 299.37 404.84 129.31 o -23 3 1 2425.95 2348.82 168.80 o -21 3 1 78.46 112.75 105.03 o -19 3 1 4402.23 4271.53 135.00 o -17 3 1 71.79 106.94 82.09 o -15 3 1 1517.49 1561.99 87.73 o -13 3 1 23.41 105.37 57.73 o -11 3 1 1294.00 1447.10 79.68 o -9 3 1 1884.00 1996.28 83.34 o -7 3 1 1048.52 1157.61 57.40 o -5 3 1 645.92 586.93 49.27 o -3 3 1 6337.83 5852.36 135.93 o -1 3 1 47930.06 48563.09 700.19 o 1 3 1 0.95 29.44 31.53 o 3 3 1 699.09 595.75 66.55 o 5 3 1 5574.03 4892.03 190.55 o 7 3 1 26.80 74.29 46.08 o 9 3 1 10.01 94.41 50.20 o 11 3 1 687.52 760.22 80.91 o 13 3 1 81.42 65.64 71.36 o 15 3 1 2603.07 2626.65 114.07 o 17 3 1 1.57 -83.21 83.21 o 19 3 1 30.64 -32.63 104.10 o 21 3 1 164.81 219.91 99.47 o 23 3 1 285.75 290.56 106.19 o 25 3 1 688.80 648.58 119.65 o 27 3 1 298.61 189.53 145.66 o 29 3 1 9.94 47.95 151.22 o 31 3 1 1664.45 1447.86 285.70 o -32 4 1 10.78 143.49 208.77 o -30 4 1 1354.78 1449.91 194.91 o -28 4 1 292.83 294.40 180.76 o -26 4 1 751.87 820.54 168.02 o -24 4 1 101.87 97.38 150.83 o -22 4 1 3925.58 4264.47 172.46 o -20 4 1 1.73 184.76 122.22 o -18 4 1 1206.18 1315.79 126.59 o -16 4 1 36.74 82.40 114.11 o -14 4 1 48448.27 51166.35 731.98 o -12 4 1 6.58 142.48 59.68 o -10 4 1 429.52 511.35 72.08 o -8 4 1 3.13 20.11 60.64 o -6 4 1 27609.12 27195.90 296.78 o -4 4 1 84.06 115.07 42.73 o -2 4 1 953.80 895.20 57.79 o 0 4 1 66.15 98.29 44.01 o 2 4 1 30049.52 29418.61 284.28 o 4 4 1 17.80 40.29 51.79 o 6 4 1 0.02 26.46 51.26 o 8 4 1 21.82 28.50 48.48 o 10 4 1 914.42 1075.71 71.88 o 12 4 1 0.64 88.13 63.98 o 14 4 1 230.39 242.37 78.82 o 16 4 1 435.57 347.13 89.12 o 18 4 1 343.93 509.89 105.61 o 20 4 1 75.14 206.82 109.60 o 22 4 1 88.10 96.58 118.82 o 24 4 1 9.78 30.05 131.77 o 26 4 1 2454.74 2771.90 184.80 o 28 4 1 103.85 -24.17 174.77 o 30 4 1 0.00 339.25 192.72 o -29 5 1 13.65 49.61 184.09 o -27 5 1 0.02 -116.99 169.70 o -25 5 1 1846.65 1823.13 183.47 o -23 5 1 0.53 9.92 171.19 o -21 5 1 775.16 668.07 154.91 o -19 5 1 376.17 537.27 137.09 o -17 5 1 1366.43 1193.25 139.61 o -15 5 1 47.43 -113.04 113.04 o -13 5 1 617.85 753.39 114.78 o -11 5 1 3159.02 3015.30 137.28 o -9 5 1 327.74 311.77 95.71 o -7 5 1 67.50 155.26 94.54 o -5 5 1 79.69 259.40 82.75 o -3 5 1 14408.84 15137.52 425.30 o -1 5 1 2529.49 2745.88 85.07 o 1 5 1 5.27 44.62 53.40 o 3 5 1 157.57 176.92 55.59 o 5 5 1 257.43 370.31 59.78 o 7 5 1 1028.23 997.48 80.56 o 9 5 1 104.22 153.89 65.32 o 11 5 1 193.65 252.70 92.15 o 13 5 1 1567.88 1604.30 97.40 o 15 5 1 3799.95 3919.45 233.13 o 17 5 1 318.76 320.39 103.60 o 19 5 1 29.33 127.93 111.90 o 21 5 1 4371.26 4711.84 149.24 o 23 5 1 0.57 264.27 127.62 o 25 5 1 27.77 116.70 179.87 o 27 5 1 20.38 61.41 181.56 o 29 5 1 107.88 219.44 209.67 o -28 6 1 49.98 67.78 202.39 o -26 6 1 0.99 215.08 178.47 o -24 6 1 3473.30 2960.34 253.75 o -22 6 1 63.47 94.57 154.26 o -20 6 1 3427.47 3757.00 179.58 o -18 6 1 531.51 520.83 145.15 o -16 6 1 1324.28 1391.52 142.53 o -14 6 1 10.45 50.75 131.42 o -12 6 1 907.36 985.18 136.02 o -10 6 1 3.63 37.98 114.70 o -8 6 1 11313.35 11454.50 362.33 o -6 6 1 0.01 -11.60 102.14 o -4 6 1 482.27 641.23 85.51 o -2 6 1 172.07 237.90 75.46 o 0 6 1 2727.75 2883.37 109.04 o 2 6 1 161.26 268.56 69.14 o 4 6 1 1344.75 1363.35 81.76 o 6 6 1 136.56 123.46 74.12 o 8 6 1 652.77 663.88 94.95 o 10 6 1 0.59 82.48 82.07 o 12 6 1 830.29 923.84 97.31 o 14 6 1 105.81 -64.57 95.94 o 16 6 1 2844.08 2715.03 121.75 o 18 6 1 36.50 66.73 117.72 o 20 6 1 91.43 260.52 125.63 o 22 6 1 5.71 74.28 131.47 o 24 6 1 134.15 487.44 177.01 o 26 6 1 120.14 143.78 180.76 o 28 6 1 2396.55 2277.47 208.50 o -27 7 1 27.79 90.13 211.50 o -25 7 1 137.25 251.46 188.78 o -23 7 1 231.59 163.55 174.80 o -21 7 1 0.16 54.68 161.24 o -19 7 1 614.95 565.28 165.99 o -17 7 1 94.62 4.00 154.14 o -15 7 1 1393.99 1118.49 158.17 o -13 7 1 6939.82 6848.60 199.26 o -11 7 1 1158.48 1145.69 132.19 o -9 7 1 268.74 212.49 131.42 o -7 7 1 629.26 604.72 134.46 o -5 7 1 68.22 37.29 125.71 o -3 7 1 209.00 253.29 94.92 o -1 7 1 20.28 -35.97 114.39 o 1 7 1 168.48 43.46 96.17 o 3 7 1 524.50 515.76 82.79 o 5 7 1 167.29 400.60 83.30 o 7 7 1 7.35 135.29 86.86 o 9 7 1 6472.15 6876.09 183.20 o 11 7 1 1134.72 1126.78 108.13 o 13 7 1 421.11 489.54 101.20 o 15 7 1 114.63 215.32 107.76 o 17 7 1 173.65 203.41 114.25 o 19 7 1 1580.83 1500.00 135.88 o 21 7 1 61.91 -15.78 186.87 o 23 7 1 42.09 -69.28 183.29 o 25 7 1 13.90 150.19 194.84 o -24 8 1 13.40 150.35 194.56 o -22 8 1 292.68 354.40 189.31 o -20 8 1 14.12 44.79 176.47 o -18 8 1 9622.75 8934.13 242.58 o -16 8 1 610.67 564.65 169.48 o -14 8 1 40.89 -33.72 136.27 o -12 8 1 240.13 179.24 134.94 o -10 8 1 10767.15 10929.85 498.21 o -8 8 1 27.16 17.06 135.74 o -6 8 1 61.69 72.64 134.97 o -4 8 1 30.21 132.67 146.76 o -2 8 1 1057.34 1234.40 190.00 o 0 8 1 5.38 35.75 176.52 o 2 8 1 313.35 325.05 117.16 o 4 8 1 87.67 78.35 116.91 o 6 8 1 33.21 29.11 116.25 o 8 8 1 170.33 172.47 123.04 o 10 8 1 28.56 71.04 120.15 o 12 8 1 224.21 269.48 118.68 o 14 8 1 492.44 711.27 135.57 o 16 8 1 3.24 168.57 149.17 o 18 8 1 147.13 -49.08 181.46 o 20 8 1 144.27 25.24 184.98 o 22 8 1 946.30 1143.20 214.08 o -21 9 1 22.15 -29.76 205.60 o -19 9 1 5.06 53.50 166.68 o -17 9 1 689.00 699.61 164.33 o -15 9 1 1728.92 1446.88 182.98 o -13 9 1 3136.50 2921.59 192.25 o -11 9 1 2.16 83.17 146.92 o -9 9 1 1197.25 1233.70 170.26 o -7 9 1 1566.46 1736.93 181.32 o -5 9 1 5.53 167.32 161.84 o -3 9 1 218.66 219.59 201.44 o -1 9 1 34.98 -0.80 206.87 o 1 9 1 66.11 133.15 203.65 o 3 9 1 479.88 568.89 159.94 o 5 9 1 115.05 235.82 160.97 o 7 9 1 134.32 225.35 165.40 o 9 9 1 237.63 313.59 175.35 o 11 9 1 1263.38 1223.64 161.86 o 13 9 1 90.01 137.24 162.97 o 15 9 1 16.25 -42.19 157.46 o 17 9 1 235.86 227.77 178.48 o 19 9 1 568.86 347.83 211.35 o -18 10 1 5.63 36.67 272.89 o -16 10 1 736.54 539.72 187.05 o -14 10 1 125.77 318.76 185.64 o -12 10 1 239.65 179.63 172.11 o -10 10 1 187.86 228.41 181.81 o -8 10 1 2997.03 2970.84 227.25 o -6 10 1 158.34 103.21 204.97 o -4 10 1 2346.45 2192.30 409.04 o -2 10 1 88.59 137.63 236.65 o 0 10 1 5.35 -44.37 225.99 o 2 10 1 0.06 -83.08 230.19 o 4 10 1 1386.54 1252.79 236.51 o 6 10 1 1.50 -43.10 181.17 o 8 10 1 5175.79 5023.21 321.45 o 10 10 1 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