#------------------------------------------------------------------------------ #$Date: 2011-08-08 08:56:15 +0300 (Mon, 08 Aug 2011) $ #$Revision: 23417 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2230911.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_2230911_Fobs loop_ _publ_author_name 'Lee, Eunji' 'Moon, Suk-Hee' 'Kim, Tae Ho' 'Park, Ki-Min' _publ_section_title ; 25,26,27,28-Tetrakis(3-bromobenzyloxy)calix[4]arene ; _journal_coeditor_code WN2436 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1716 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.822 _cell_angle_gamma 90.000 _cell_length_a 13.4377 _cell_length_b 10.4789 _cell_length_c 17.1666 _exptl_crystal_F_000 1104.00 _reflns_d_resolution_high 0.7489 _[local]_cod_data_source_file wn2436Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CTBmBr in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 378.01 _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+1/2, -z+1/2' '-x, -y, -z' '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 1 0 0 1329.61 1547.08 26.82 o 2 0 0 22324.31 22970.20 332.93 o 3 0 0 1123.30 1322.36 18.55 o 4 0 0 1172.19 1203.79 32.60 o 5 0 0 2166.97 2372.45 36.78 o 6 0 0 490.57 587.14 12.78 o 7 0 0 952.52 1093.45 20.63 o 8 0 0 526.83 517.56 15.96 o 9 0 0 4354.67 4497.48 69.72 o 10 0 0 1955.87 1982.76 36.77 o 11 0 0 10406.80 10061.16 149.79 o 12 0 0 1580.38 1745.30 39.68 o 13 0 0 923.87 962.65 29.28 o 14 0 0 873.39 902.28 29.37 o 15 0 0 163.95 157.01 23.70 o 16 0 0 28.07 43.21 21.27 o 17 0 0 192.23 219.15 45.06 o 1 1 0 4947.57 5256.33 53.80 o 2 1 0 10589.82 11055.38 120.10 o 3 1 0 7189.97 7392.64 87.83 o 4 1 0 251.53 221.72 5.22 o 5 1 0 5.79 7.47 3.77 o 6 1 0 334.51 475.81 10.84 o 7 1 0 2108.56 2024.18 28.21 o 8 1 0 7794.70 7824.32 87.56 o 9 1 0 3427.27 3386.96 41.07 o 10 1 0 2695.79 2585.46 33.04 o 11 1 0 783.99 789.28 19.54 o 12 1 0 1377.72 1344.50 21.94 o 13 1 0 3.17 -5.94 9.48 o 14 1 0 23.78 11.44 10.49 o 15 1 0 40.81 15.91 12.59 o 16 1 0 0.66 -7.87 14.13 o 17 1 0 10.11 -3.53 15.20 o 0 2 0 779.56 741.48 14.29 o 1 2 0 5362.08 6237.53 74.10 o 2 2 0 1504.20 1584.61 17.54 o 3 2 0 9530.20 10037.28 101.71 o 4 2 0 2219.48 2111.64 23.03 o 5 2 0 12990.36 12856.17 130.56 o 6 2 0 7619.00 7261.77 88.06 o 7 2 0 8707.63 8509.41 103.00 o 8 2 0 4668.73 4782.85 55.29 o 9 2 0 170.41 181.80 6.73 o 10 2 0 576.91 601.39 11.16 o 11 2 0 37.31 45.60 7.15 o 12 2 0 1519.38 1463.62 23.44 o 13 2 0 214.52 213.60 10.52 o 14 2 0 14.83 22.55 11.28 o 15 2 0 200.74 191.39 15.23 o 16 2 0 90.28 90.74 16.65 o 17 2 0 50.04 63.15 15.54 o 1 3 0 7422.45 7652.22 90.51 o 2 3 0 7361.03 7477.95 88.71 o 3 3 0 2717.87 2741.02 29.86 o 4 3 0 915.32 874.59 12.07 o 5 3 0 5842.67 6017.51 62.76 o 6 3 0 44.59 110.16 4.05 o 7 3 0 386.05 411.03 7.70 o 8 3 0 966.37 991.10 13.50 o 9 3 0 30.22 36.18 5.08 o 10 3 0 157.04 158.79 8.36 o 11 3 0 584.88 561.76 13.51 o 12 3 0 2171.29 2132.42 27.63 o 13 3 0 1120.73 1063.20 20.77 o 14 3 0 995.21 980.40 22.83 o 15 3 0 797.88 797.31 33.87 o 16 3 0 84.48 79.57 21.59 o 17 3 0 223.21 242.71 38.45 o 0 4 0 658.02 893.83 20.93 o 1 4 0 2007.59 2044.35 26.85 o 2 4 0 67.45 47.97 4.13 o 3 4 0 2814.64 2784.45 35.57 o 4 4 0 997.03 1169.07 15.96 o 5 4 0 19.77 2.06 3.85 o 6 4 0 156.07 197.92 5.85 o 7 4 0 47.72 34.08 4.50 o 8 4 0 71.32 57.49 5.51 o 9 4 0 25.21 26.55 5.65 o 10 4 0 2.51 -4.24 6.53 o 11 4 0 61.94 47.78 7.18 o 12 4 0 74.81 92.86 19.79 o 13 4 0 109.98 85.98 11.61 o 14 4 0 10.15 -2.67 11.49 o 15 4 0 18.39 19.12 13.44 o 16 4 0 10.53 -6.36 27.05 o 1 5 0 1837.07 2008.89 30.34 o 2 5 0 53.82 44.91 5.05 o 3 5 0 79.67 68.27 5.25 o 4 5 0 7215.10 8028.46 96.85 o 5 5 0 19.24 18.73 4.95 o 6 5 0 151.05 162.90 9.01 o 7 5 0 57.33 68.80 5.61 o 8 5 0 45.88 45.37 7.66 o 9 5 0 556.93 537.06 16.30 o 10 5 0 1.54 3.84 10.46 o 11 5 0 84.11 78.25 12.28 o 12 5 0 201.45 212.50 21.73 o 13 5 0 7.40 -8.68 19.94 o 14 5 0 14.73 13.96 16.13 o 15 5 0 411.99 442.63 26.45 o 16 5 0 196.96 211.31 18.03 o 0 6 0 82.10 84.26 12.99 o 1 6 0 76.97 82.22 9.68 o 2 6 0 118.88 124.33 8.78 o 3 6 0 346.43 366.71 15.12 o 4 6 0 3222.56 3384.06 44.46 o 5 6 0 1164.61 1199.95 19.86 o 6 6 0 1285.32 1247.96 23.90 o 7 6 0 1588.92 1431.29 30.36 o 8 6 0 194.05 186.89 26.88 o 9 6 0 123.10 96.33 12.86 o 10 6 0 40.40 16.88 12.48 o 11 6 0 46.23 40.32 13.44 o 12 6 0 76.94 78.76 15.25 o 13 6 0 102.89 115.67 16.67 o 14 6 0 38.86 47.28 16.29 o 15 6 0 9.60 10.24 16.60 o 1 7 0 439.48 476.51 24.34 o 2 7 0 497.77 496.45 14.25 o 3 7 0 3229.91 3336.46 49.09 o 4 7 0 356.25 325.76 13.31 o 5 7 0 1209.66 1130.80 23.84 o 6 7 0 676.73 700.03 20.49 o 7 7 0 2.58 -1.71 12.00 o 8 7 0 871.90 839.11 31.69 o 9 7 0 9.51 32.03 13.77 o 10 7 0 71.04 47.25 14.86 o 11 7 0 145.74 124.07 16.19 o 12 7 0 3.38 -15.66 15.66 o 13 7 0 80.69 90.44 17.86 o 14 7 0 71.19 110.13 19.12 o 15 7 0 5.76 -0.37 18.87 o 0 8 0 235.65 253.92 18.67 o 1 8 0 935.99 992.24 41.21 o 2 8 0 462.95 517.70 18.55 o 3 8 0 158.99 182.57 14.30 o 4 8 0 1239.94 1236.85 30.64 o 5 8 0 804.03 799.61 22.01 o 6 8 0 778.90 791.59 25.01 o 7 8 0 114.06 103.92 15.31 o 8 8 0 111.19 126.08 16.17 o 9 8 0 103.58 89.05 18.90 o 10 8 0 104.62 128.66 18.03 o 11 8 0 139.00 151.64 20.64 o 12 8 0 69.88 90.00 19.65 o 13 8 0 30.82 -7.29 18.91 o 14 8 0 19.73 29.21 29.15 o 1 9 0 73.32 89.49 15.55 o 2 9 0 241.93 190.68 18.10 o 3 9 0 90.44 108.76 17.00 o 4 9 0 6.93 4.68 16.62 o 5 9 0 224.31 206.12 21.93 o 6 9 0 105.94 87.11 21.30 o 7 9 0 16.58 30.78 20.34 o 8 9 0 405.28 498.25 28.92 o 9 9 0 1015.51 1142.23 42.13 o 10 9 0 8.67 -7.19 22.97 o 11 9 0 1.04 -4.55 23.87 o 12 9 0 20.50 31.10 25.61 o 13 9 0 7.13 -10.29 27.87 o 0 10 0 583.83 509.45 44.46 o 1 10 0 12.68 26.91 22.50 o 2 10 0 58.37 79.56 31.24 o 3 10 0 275.96 270.49 22.93 o 4 10 0 211.95 190.81 31.24 o 5 10 0 119.86 152.82 31.84 o 6 10 0 118.39 155.23 41.45 o 7 10 0 100.56 66.80 29.41 o 8 10 0 2.62 -0.76 23.69 o 9 10 0 6.39 6.88 23.80 o 10 10 0 6.76 29.10 40.44 o 11 10 0 42.42 37.04 30.04 o 12 10 0 12.68 17.33 37.46 o 1 11 0 0.61 -21.95 27.15 o 2 11 0 40.27 27.11 27.88 o 3 11 0 242.10 239.29 32.50 o 4 11 0 53.42 4.81 40.85 o 5 11 0 272.76 315.38 34.21 o 6 11 0 108.74 105.05 32.04 o 7 11 0 11.85 -4.53 37.25 o 8 11 0 21.00 14.90 33.86 o 9 11 0 15.93 -12.52 34.03 o 10 11 0 9.77 26.41 39.34 o 0 12 0 558.94 538.28 58.87 o 1 12 0 567.04 580.73 42.45 o 2 12 0 407.05 473.78 49.86 o 3 12 0 102.04 112.94 46.86 o 4 12 0 1.01 -12.02 49.26 o 5 12 0 2.54 16.82 51.67 o 6 12 0 22.12 -30.04 52.87 o 7 12 0 1.95 -19.22 52.87 o 8 12 0 3.28 -49.26 49.26 o 1 13 0 3.65 -59.48 59.48 o 2 13 0 33.90 39.65 52.87 o 3 13 0 11.03 -44.46 52.87 o 4 13 0 0.83 -1.20 54.07 o 5 13 0 0.07 -48.06 48.06 o -17 1 1 180.94 150.92 14.85 o -16 1 1 302.29 300.77 19.47 o -15 1 1 347.58 348.06 14.78 o -14 1 1 96.53 112.62 10.97 o -13 1 1 747.44 757.17 17.78 o -12 1 1 406.13 401.48 11.58 o -11 1 1 7647.19 7559.00 86.41 o -10 1 1 3198.21 3039.78 37.91 o -9 1 1 3623.76 3521.85 46.82 o -8 1 1 4959.44 4814.59 60.79 o -7 1 1 8614.66 8520.42 102.91 o -6 1 1 3616.32 3417.07 47.29 o -5 1 1 2114.68 2159.14 30.86 o -4 1 1 3765.26 3933.51 58.51 o -3 1 1 3779.10 3912.84 51.85 o -2 1 1 3225.07 3454.03 41.01 o -1 1 1 1012.18 1085.26 12.90 o 0 1 1 6726.77 6893.58 82.57 o 1 1 1 127.19 196.31 6.56 o 2 1 1 764.61 923.33 12.13 o 3 1 1 18071.00 19133.83 181.95 o 4 1 1 3993.39 4275.35 39.87 o 5 1 1 56.03 61.34 3.25 o 6 1 1 303.75 361.36 6.95 o 7 1 1 265.77 245.25 7.10 o 8 1 1 73.61 69.07 5.24 o 9 1 1 211.28 209.90 8.79 o 10 1 1 2129.14 2131.05 29.03 o 11 1 1 323.76 336.68 10.81 o 12 1 1 992.66 985.19 20.92 o 13 1 1 393.58 379.73 14.92 o 14 1 1 491.29 476.56 19.22 o 15 1 1 219.68 240.50 16.72 o 16 1 1 209.94 219.47 20.35 o 17 1 1 10.15 13.98 16.38 o -17 2 1 57.85 63.68 26.38 o -16 2 1 362.87 416.35 15.44 o -15 2 1 258.73 308.20 25.70 o -14 2 1 19.98 16.41 9.36 o -13 2 1 49.17 48.58 8.41 o -12 2 1 747.94 721.23 16.45 o -11 2 1 17.27 12.28 8.92 o -10 2 1 2926.82 2853.55 58.94 o -9 2 1 1818.28 1767.68 27.48 o -8 2 1 1589.11 1509.47 23.93 o -7 2 1 32.80 74.18 6.82 o -6 2 1 1148.92 1219.64 20.48 o -5 2 1 827.05 972.18 16.62 o -4 2 1 2633.57 2826.67 35.91 o -3 2 1 4109.24 4186.33 46.20 o -2 2 1 6087.65 6934.90 75.91 o -1 2 1 9988.65 9764.07 106.07 o 0 2 1 22380.61 21566.46 324.02 o 1 2 1 55231.76 50708.39 1063.15 o 2 2 1 67585.52 61513.20 997.05 o 3 2 1 9472.13 9522.58 96.65 o 4 2 1 1753.84 1503.18 17.24 o 5 2 1 993.55 928.68 11.19 o 6 2 1 9.96 4.77 2.85 o 7 2 1 28.51 62.09 3.91 o 8 2 1 576.03 640.78 15.48 o 9 2 1 482.11 456.39 9.69 o 10 2 1 384.95 377.85 13.21 o 11 2 1 2707.29 2653.67 35.21 o 12 2 1 1571.38 1545.70 26.70 o 13 2 1 1062.18 1120.25 36.21 o 14 2 1 418.31 502.71 19.39 o 15 2 1 273.44 276.72 16.79 o 16 2 1 236.32 235.93 18.48 o 17 2 1 11.16 -2.64 22.43 o -17 3 1 7.77 16.85 36.65 o -16 3 1 120.08 76.05 24.89 o -15 3 1 548.99 570.55 34.74 o -14 3 1 891.51 897.60 23.51 o -13 3 1 1065.64 1011.33 24.18 o -12 3 1 17.28 6.51 10.94 o -11 3 1 14.09 12.41 9.61 o -10 3 1 164.74 180.02 10.38 o -9 3 1 799.30 791.92 17.39 o -8 3 1 1596.79 1513.94 20.24 o -7 3 1 1849.48 1814.95 21.58 o -6 3 1 4044.57 4278.41 46.49 o -5 3 1 1646.27 1901.26 21.88 o -4 3 1 650.66 714.39 10.15 o -3 3 1 6501.20 6827.87 70.23 o -2 3 1 9366.71 9685.45 105.80 o -1 3 1 9470.08 9810.22 106.98 o 0 3 1 5538.46 6207.44 73.93 o 1 3 1 13447.64 14298.65 167.55 o 2 3 1 3108.06 3419.21 46.37 o 3 3 1 8944.91 9453.95 97.00 o 4 3 1 201.05 308.71 6.08 o 5 3 1 13566.26 14548.42 156.56 o 6 3 1 143.32 108.95 5.32 o 7 3 1 74.55 94.43 5.03 o 8 3 1 321.45 302.40 7.94 o 9 3 1 875.38 889.82 16.53 o 10 3 1 2478.17 2546.45 42.56 o 11 3 1 398.22 399.14 11.36 o 12 3 1 43.86 40.15 9.31 o 13 3 1 54.89 60.38 10.62 o 14 3 1 3.55 0.60 14.02 o 15 3 1 3.10 19.46 13.94 o 16 3 1 374.29 399.80 34.19 o -16 4 1 113.58 111.67 28.74 o -15 4 1 84.94 100.78 26.73 o -14 4 1 57.37 40.26 19.19 o -13 4 1 31.83 36.28 8.03 o -12 4 1 556.60 560.74 12.81 o -11 4 1 219.79 228.35 10.27 o -10 4 1 334.85 367.52 10.63 o -9 4 1 141.98 163.98 7.49 o -8 4 1 203.13 205.21 11.82 o -7 4 1 4895.17 4720.84 50.89 o -6 4 1 6657.35 6503.30 68.26 o -5 4 1 7750.01 7216.08 75.13 o -4 4 1 9038.63 8653.06 89.27 o -3 4 1 9980.28 9821.33 108.13 o -2 4 1 5266.78 5309.49 64.96 o -1 4 1 386.42 398.93 13.61 o 0 4 1 1281.87 1542.11 19.56 o 1 4 1 2935.33 3175.77 39.76 o 2 4 1 1429.36 1557.40 25.61 o 3 4 1 167.38 201.64 9.55 o 4 4 1 5434.59 5626.44 58.80 o 5 4 1 5325.77 5144.95 60.46 o 6 4 1 7718.44 7345.79 87.62 o 7 4 1 5914.86 5567.02 63.25 o 8 4 1 7312.25 7015.96 78.89 o 9 4 1 2206.42 2048.16 40.90 o 10 4 1 3341.63 3205.11 70.18 o 11 4 1 78.74 85.92 9.93 o 12 4 1 395.97 342.41 15.42 o 13 4 1 217.56 206.68 14.43 o 14 4 1 1.01 9.25 13.67 o 15 4 1 55.45 42.81 16.89 o 16 4 1 26.20 49.19 30.57 o -16 5 1 17.35 -5.20 27.98 o -15 5 1 307.73 384.75 17.76 o -14 5 1 271.95 340.75 17.86 o -13 5 1 935.11 936.99 25.72 o -12 5 1 1031.31 1007.82 26.30 o -11 5 1 195.76 196.47 12.63 o -10 5 1 305.53 306.56 11.83 o -9 5 1 119.98 116.29 7.49 o -8 5 1 65.63 61.19 7.91 o -7 5 1 1732.90 1701.08 21.97 o -6 5 1 456.11 459.22 9.88 o -5 5 1 2.24 4.65 4.59 o -4 5 1 960.23 853.01 14.33 o -3 5 1 1410.82 1235.73 18.97 o -2 5 1 7832.99 7808.78 103.75 o -1 5 1 8333.47 8630.35 128.37 o 0 5 1 4936.98 4977.15 56.72 o 1 5 1 1674.53 1699.39 26.16 o 2 5 1 946.01 956.77 15.52 o 3 5 1 5779.98 6125.78 82.55 o 4 5 1 2725.30 2616.10 38.79 o 5 5 1 7209.36 7281.39 104.04 o 6 5 1 545.37 580.62 10.31 o 7 5 1 478.62 473.32 10.89 o 8 5 1 622.26 589.57 13.67 o 9 5 1 123.78 120.65 11.69 o 10 5 1 411.36 390.81 29.66 o 11 5 1 490.64 423.92 18.47 o 12 5 1 0.14 0.58 12.61 o 13 5 1 265.26 274.62 25.32 o 14 5 1 342.20 426.43 22.51 o 15 5 1 45.82 39.70 26.61 o 16 5 1 261.29 286.60 24.79 o -15 6 1 288.86 314.60 38.00 o -14 6 1 521.84 507.60 22.20 o -13 6 1 54.45 31.64 14.77 o -12 6 1 490.00 444.25 25.92 o -11 6 1 33.74 34.88 18.38 o -10 6 1 482.82 457.91 18.91 o -9 6 1 1186.14 1156.13 28.27 o -8 6 1 5.07 3.81 10.95 o -7 6 1 95.02 87.23 7.87 o -6 6 1 272.90 293.60 10.21 o -5 6 1 468.37 482.08 12.26 o -4 6 1 161.88 156.63 7.86 o -3 6 1 14.08 5.59 6.39 o -2 6 1 496.39 551.11 14.58 o -1 6 1 958.34 923.51 18.35 o 0 6 1 619.49 580.65 18.59 o 1 6 1 5484.15 5811.03 90.72 o 2 6 1 438.95 447.26 14.45 o 3 6 1 227.44 220.47 10.05 o 4 6 1 575.59 599.99 15.85 o 5 6 1 6.23 14.43 8.06 o 6 6 1 16.38 14.10 8.30 o 7 6 1 6.85 8.35 10.47 o 8 6 1 594.26 569.73 21.50 o 9 6 1 162.91 138.51 13.71 o 10 6 1 94.32 93.55 13.33 o 11 6 1 248.87 254.97 16.71 o 12 6 1 505.38 448.80 36.42 o 13 6 1 5.54 -12.91 14.92 o 14 6 1 76.27 64.75 19.08 o 15 6 1 174.77 162.35 19.76 o -15 7 1 14.50 64.38 28.08 o -14 7 1 31.33 69.69 26.52 o -13 7 1 2.87 -22.97 22.97 o -12 7 1 23.50 29.70 19.08 o -11 7 1 27.46 35.24 15.74 o -10 7 1 43.61 39.02 14.76 o -9 7 1 556.58 533.30 20.78 o -8 7 1 116.03 144.96 22.55 o -7 7 1 4025.55 4105.94 72.14 o -6 7 1 98.77 133.88 11.79 o -5 7 1 290.70 267.00 16.72 o -4 7 1 121.82 149.09 17.21 o -3 7 1 1.52 11.41 7.51 o -2 7 1 55.54 100.00 9.08 o -1 7 1 45.41 37.31 7.87 o 0 7 1 4.00 -5.45 6.81 o 1 7 1 97.42 107.73 8.38 o 2 7 1 220.58 225.33 11.46 o 3 7 1 59.34 67.93 9.54 o 4 7 1 115.12 107.41 10.47 o 5 7 1 2523.40 2378.53 38.54 o 6 7 1 3386.36 3432.15 73.36 o 7 7 1 3629.19 3335.12 76.91 o 8 7 1 278.46 321.40 18.90 o 9 7 1 35.16 44.73 14.23 o 10 7 1 1245.48 1232.60 42.19 o 11 7 1 180.68 174.86 21.33 o 12 7 1 4.83 5.52 16.07 o 13 7 1 66.26 54.15 19.94 o 14 7 1 31.32 7.90 18.21 o -14 8 1 70.39 84.94 28.90 o -13 8 1 12.11 -25.45 25.45 o -12 8 1 12.74 21.26 24.88 o -11 8 1 17.37 -5.40 29.59 o -10 8 1 31.36 37.26 29.74 o -9 8 1 10.17 5.33 19.83 o -8 8 1 298.61 318.07 23.44 o -7 8 1 285.70 254.17 22.39 o -6 8 1 16.42 -3.70 19.00 o -5 8 1 8.47 11.11 14.83 o -4 8 1 5.83 15.69 14.74 o -3 8 1 35.94 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