#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:38:10 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180793 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/24/2012428.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_2012428_Fobs loop_ _publ_author_name 'Coles, Simon J.' 'Hall, Christopher W.' 'Hursthouse, Michael B.' _publ_section_title ; 2,4-Dihydroxy-1,3-bis(methoxycarbonylmethoxy)calix[4]arene and 1,3-bis(ethoxycarbonylmethoxy)-2,4-dihydroxycalix[4]arene chloroform solvate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o29 _journal_page_last o31 _journal_volume 58 _journal_year 2002 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 32.8405 _cell_length_b 32.8405 _cell_length_c 13.9185 _exptl_crystal_F_000 5400.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file fr1354Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 00AWE001 in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 619.86 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 0 3 0 177926.23 137829.95 7298.55 o -2 4 0 46624.61 42928.31 686.94 o -4 5 0 84761.25 79540.41 1260.21 o -1 5 0 46.59 92.52 10.21 o -3 6 0 27018.80 25391.44 415.51 o 0 6 0 76398.19 73236.65 1051.24 o -5 7 0 204376.69 203446.16 3088.40 o -2 7 0 100804.73 97537.73 1220.63 o -7 8 0 23635.91 20625.01 307.49 o -4 8 0 421.48 361.08 19.89 o -1 8 0 3452.77 3562.80 60.57 o -6 9 0 23705.61 24232.63 394.76 o -3 9 0 81717.88 78191.61 1127.08 o 0 9 0 59661.52 57887.45 785.63 o -8 10 0 452.23 499.35 29.45 o -5 10 0 14611.40 13522.06 222.37 o -2 10 0 7728.13 7519.79 112.10 o -10 11 0 13029.72 11127.58 168.19 o -7 11 0 64995.45 63314.27 950.73 o -4 11 0 92756.57 90970.15 1264.80 o -1 11 0 10374.38 10081.32 143.57 o -9 12 0 135.86 41.72 26.22 o -6 12 0 5342.36 5508.43 95.82 o -3 12 0 2110.42 1610.49 47.22 o 0 12 0 31673.35 33788.16 446.50 o -11 13 0 16867.08 16727.73 277.69 o -8 13 0 48372.87 50009.52 768.00 o -5 13 0 2304.63 2051.60 46.85 o -2 13 0 79.89 48.18 14.31 o -13 14 0 21831.85 21850.82 298.91 o -10 14 0 39418.16 42604.56 588.29 o -7 14 0 3236.59 3099.81 92.11 o -4 14 0 5650.06 5570.44 96.94 o -1 14 0 42151.95 43307.70 632.24 o -12 15 0 75466.42 80172.28 1114.95 o -9 15 0 5371.61 5019.52 99.88 o -6 15 0 40887.92 41412.39 612.38 o -3 15 0 56034.47 60233.96 893.04 o 0 15 0 8586.46 9774.24 169.73 o -14 16 0 44.69 -3.55 46.60 o -11 16 0 40.32 -13.01 28.09 o -8 16 0 56630.04 60726.40 863.17 o -5 16 0 57229.25 60556.05 872.28 o -2 16 0 6765.30 7296.90 127.71 o -16 17 0 6966.14 8078.92 127.86 o -13 17 0 534.19 505.80 57.37 o -10 17 0 14143.05 15544.12 260.32 o -7 17 0 13324.19 13756.13 210.00 o -4 17 0 7145.03 7456.23 141.59 o -1 17 0 415.09 539.97 44.75 o -15 18 0 1613.35 1907.82 94.61 o -12 18 0 41.81 61.84 28.28 o -9 18 0 7327.34 7647.48 128.20 o -6 18 0 4792.05 5542.34 102.69 o -3 18 0 4572.21 4132.04 103.33 o 0 18 0 2090.74 2130.03 63.28 o -17 19 0 4703.42 4618.47 92.47 o -14 19 0 7999.05 9306.96 152.05 o -11 19 0 1150.32 1423.70 70.55 o -8 19 0 23319.37 26350.89 393.50 o -5 19 0 20251.38 21149.72 358.25 o -2 19 0 20828.78 21805.63 334.75 o -19 20 0 414.75 512.90 52.46 o -16 20 0 28417.91 30650.64 470.94 o -13 20 0 8736.13 9756.05 176.41 o -10 20 0 1463.59 1563.68 59.91 o -7 20 0 14361.07 14515.94 240.33 o -4 20 0 4814.88 5011.88 114.06 o -1 20 0 904.11 1007.23 53.78 o -18 21 0 18175.79 18526.74 272.58 o -15 21 0 9924.56 10540.82 220.47 o -12 21 0 7219.29 7471.81 138.83 o -9 21 0 128.61 157.39 36.86 o -6 21 0 5141.43 5648.25 129.97 o -3 21 0 6923.19 6771.33 164.46 o 0 21 0 1948.84 1808.08 86.44 o -20 22 0 20753.19 22367.35 378.49 o -17 22 0 19411.30 19413.12 334.62 o -14 22 0 2281.50 2296.62 117.88 o -11 22 0 10545.47 11148.24 184.55 o -8 22 0 84.92 -39.71 36.57 o -5 22 0 9617.38 9753.58 194.35 o -2 22 0 3575.29 3872.28 139.67 o -22 23 0 15620.25 15193.14 517.82 o -19 23 0 5858.66 5905.20 111.82 o -16 23 0 5804.25 5521.61 150.02 o -13 23 0 5936.40 6009.77 114.70 o -10 23 0 20982.73 21984.20 362.20 o -7 23 0 2397.36 2021.35 82.61 o -4 23 0 2960.18 2829.00 99.92 o -1 23 0 2758.59 2722.10 150.59 o -21 24 0 6.09 12.17 64.77 o -18 24 0 5929.51 6529.06 135.42 o -15 24 0 233.40 287.41 49.86 o -12 24 0 590.24 494.48 41.95 o -9 24 0 7409.77 7191.66 161.43 o -6 24 0 12622.96 13093.38 254.35 o -3 24 0 1390.75 1282.05 88.64 o 0 24 0 17492.86 17652.53 364.02 o -23 25 0 1631.10 1467.61 143.48 o -20 25 0 7412.43 7717.52 160.98 o -17 25 0 22210.50 22604.75 557.74 o -14 25 0 15.77 30.11 48.23 o -11 25 0 11087.30 11395.46 212.71 o -8 25 0 3369.20 2974.19 136.22 o -5 25 0 220.70 35.42 70.64 o -2 25 0 47.52 91.83 82.13 o -25 26 0 19384.02 19547.25 604.20 o -22 26 0 7210.76 7649.91 193.37 o -19 26 0 3406.76 3884.63 136.30 o -16 26 0 11587.31 12613.05 246.12 o -13 26 0 853.64 702.45 80.47 o -10 26 0 1129.25 1261.25 135.91 o -7 26 0 1255.26 1161.66 94.49 o -4 26 0 7628.85 7764.10 228.08 o -1 26 0 286.04 136.49 143.62 o -24 27 0 1877.37 1452.39 99.48 o -21 27 0 5149.55 5045.87 104.70 o -18 27 0 23672.06 23215.22 607.99 o -15 27 0 25.19 74.79 54.14 o -12 27 0 6860.75 6917.81 159.07 o -9 27 0 14410.16 13617.71 457.82 o -6 27 0 4371.30 4476.10 167.89 o -3 27 0 607.58 610.33 113.49 o 0 27 0 2564.24 2402.02 396.30 o -26 28 0 9780.44 10505.50 359.17 o -23 28 0 1478.45 1629.55 229.94 o -20 28 0 711.51 718.46 111.44 o -17 28 0 886.37 781.97 73.86 o -14 28 0 2462.64 2374.20 161.85 o -11 28 0 119.51 121.83 89.00 o -8 28 0 6307.66 6744.40 434.16 o -5 28 0 286.10 237.22 83.04 o -2 28 0 1266.16 1210.61 339.09 o -28 29 0 2053.83 2015.61 297.14 o -25 29 0 1187.50 1626.65 508.63 o -22 29 0 3746.77 3591.88 123.24 o -19 29 0 11901.71 11591.34 391.75 o -16 29 0 1583.75 1341.11 86.64 o -13 29 0 4085.44 4141.82 130.56 o -10 29 0 318.30 -26.55 93.01 o -7 29 0 546.26 471.62 134.47 o -4 29 0 3661.52 2774.26 186.96 o -1 29 0 1219.83 892.09 137.37 o -27 30 0 960.10 935.12 140.17 o -24 30 0 13601.94 13619.18 466.98 o -21 30 0 5876.89 6125.99 187.91 o -18 30 0 1195.65 981.72 84.08 o -15 30 0 58.76 13.02 67.17 o -12 30 0 9590.87 10087.71 281.48 o -9 30 0 758.12 550.84 181.74 o -6 30 0 2803.13 2167.19 156.71 o -3 30 0 1233.88 1230.03 152.86 o 0 30 0 368.20 514.30 139.79 o -29 31 0 13056.52 12798.97 467.07 o -26 31 0 4663.04 4612.06 262.67 o -23 31 0 14810.75 16797.52 452.41 o -20 31 0 2240.68 2215.07 161.24 o -17 31 0 110.61 30.19 63.69 o -14 31 0 1722.25 1569.10 87.58 o -11 31 0 42324.60 46038.20 1052.95 o -8 31 0 3277.23 2946.19 158.09 o -5 31 0 1110.74 826.94 133.34 o -2 31 0 194.96 -159.54 179.50 o -31 32 0 1211.09 1388.82 221.73 o -28 32 0 363.46 302.49 216.90 o -25 32 0 9712.90 10150.84 416.22 o -22 32 0 340.07 101.91 91.14 o -19 32 0 372.72 515.91 84.68 o -16 32 0 3365.29 2160.91 107.53 o -13 32 0 101.38 -71.53 110.10 o -10 32 0 10449.54 10800.47 315.38 o -7 32 0 483.82 636.05 110.56 o -4 32 0 1946.19 1581.52 243.11 o -1 32 0 52.65 -102.11 144.18 o -30 33 0 834.25 406.18 212.34 o -27 33 0 2296.62 1913.79 168.08 o -24 33 0 8552.38 7693.40 333.75 o -21 33 0 2429.71 1914.27 138.93 o -18 33 0 3734.14 3298.95 143.34 o -15 33 0 2675.70 2821.38 158.74 o -12 33 0 131.13 -103.55 188.89 o -9 33 0 13.57 211.08 136.88 o -6 33 0 989.51 1108.55 129.02 o -3 33 0 100.39 89.19 221.05 o 0 33 0 1981.30 1558.66 218.98 o -32 34 0 2154.84 1886.18 328.31 o -29 34 0 3012.42 3316.39 291.37 o -26 34 0 48.54 -301.46 200.97 o -23 34 0 756.07 807.71 116.01 o -20 34 0 182.25 24.60 82.47 o -17 34 0 381.77 255.12 125.73 o -14 34 0 280.00 311.60 120.90 o -11 34 0 3627.30 4479.36 255.77 o -8 34 0 82.27 -65.53 120.09 o -5 34 0 521.06 749.11 181.17 o -2 34 0 502.66 591.26 172.14 o -34 35 0 208.75 -73.20 199.12 o -31 35 0 757.12 768.18 218.99 o -28 35 0 1518.17 1425.27 199.05 o -25 35 0 693.87 731.24 129.13 o -22 35 0 43.39 12.84 105.51 o -19 35 0 3103.02 3092.41 188.85 o -16 35 0 588.51 723.32 125.54 o -13 35 0 282.13 332.70 170.34 o -10 35 0 693.39 574.53 139.65 o -7 35 0 112.06 78.49 125.16 o -4 35 0 581.51 400.92 272.16 o -1 35 0 455.94 441.56 206.37 o -33 36 0 0.09 452.53 258.44 o -30 36 0 891.78 854.29 210.16 o -27 36 0 1188.85 1779.75 260.41 o -24 36 0 107.93 -46.10 151.50 o -21 36 0 68.55 -190.94 142.32 o -18 36 0 2042.42 1971.38 164.67 o -15 36 0 1813.62 1804.17 217.59 o -12 36 0 3966.83 3831.32 198.42 o -9 36 0 18.95 26.78 148.86 o -6 36 0 2.67 419.15 247.52 o -3 36 0 382.80 441.21 595.43 o 0 36 0 220.13 668.54 319.94 o -35 37 0 3999.17 4139.00 534.10 o -32 37 0 0.64 150.38 272.59 o -29 37 0 149.14 442.98 172.59 o -26 37 0 2316.91 2212.04 268.85 o -23 37 0 1354.52 1313.70 163.17 o -20 37 0 289.76 523.49 164.69 o -17 37 0 502.54 502.35 148.18 o -14 37 0 2607.62 2445.01 183.20 o -11 37 0 1014.38 1074.89 172.28 o -8 37 0 1077.12 943.05 162.64 o -5 37 0 2144.76 2387.75 233.62 o -2 37 0 1140.06 1584.63 295.45 o -34 38 0 266.58 380.86 253.75 o -31 38 0 1978.18 2524.75 400.61 o -28 38 0 284.78 605.93 175.20 o -25 38 0 1037.84 1124.98 161.76 o -22 38 0 13.41 31.84 142.28 o -19 38 0 394.65 520.32 153.25 o -16 38 0 114.61 113.17 154.77 o -13 38 0 1262.71 1598.46 182.90 o -10 38 0 3.03 1.06 145.76 o -7 38 0 0.22 96.45 282.51 o -4 38 0 61.97 527.94 216.76 o -33 39 0 161.40 -25.94 470.76 o -30 39 0 367.33 478.58 165.49 o -27 39 0 685.65 698.94 186.68 o -24 39 0 3804.50 4306.71 281.32 o -21 39 0 462.83 248.88 211.84 o -18 39 0 3208.04 3102.34 225.00 o -15 39 0 106.17 66.64 145.99 o -12 39 0 398.05 461.74 180.67 o -9 39 0 1335.20 2008.26 296.18 o -6 39 0 256.62 426.10 190.45 o -32 40 0 795.77 814.43 412.20 o -29 40 0 56.97 -7.38 191.37 o -26 40 0 0.00 158.33 194.74 o -23 40 0 182.30 418.26 211.86 o -20 40 0 1036.54 1091.94 239.59 o -17 40 0 506.34 371.00 150.64 o -14 40 0 1639.82 1775.64 219.66 o -11 40 0 895.70 1174.79 317.84 o -8 40 0 2735.83 3099.55 582.66 o -28 41 0 3915.87 4444.46 472.31 o -25 41 0 659.11 665.20 422.62 o -22 41 0 834.66 708.31 243.93 o -19 41 0 1109.77 1248.20 198.25 o -16 41 0 49.66 253.11 180.62 o -13 41 0 261.25 367.28 213.13 o -27 42 0 149.91 276.72 452.90 o -24 42 0 243.99 732.44 274.46 o -21 42 0 1751.17 1607.59 250.79 o -18 42 0 267.12 -303.02 306.64 o -15 42 0 57.60 359.39 275.06 o -5 3 1 6670.38 6235.10 89.85 o -2 3 1 157445.52 150794.00 2430.50 o 1 3 1 32051.31 31003.57 388.07 o -7 4 1 118844.02 118233.10 1677.55 o -4 4 1 2084.87 2213.36 37.54 o -1 4 1 407.50 328.61 17.10 o 2 4 1 35299.41 32857.54 434.02 o -9 5 1 60203.48 56714.66 845.43 o -6 5 1 235122.69 237843.47 3401.19 o -3 5 1 89830.98 84342.61 1266.35 o 0 5 1 132293.31 127355.98 1524.73 o 3 5 1 138392.31 137612.28 1817.08 o -11 6 1 86769.34 85588.59 1240.87 o -8 6 1 0.74 51.82 15.34 o -5 6 1 9074.09 9093.88 138.57 o -2 6 1 6938.60 6535.89 96.31 o 1 6 1 13627.78 14309.07 479.02 o 4 6 1 937.81 603.68 25.09 o -13 7 1 1566.32 1369.66 37.24 o -10 7 1 45159.05 43562.70 628.08 o -7 7 1 163196.20 160946.44 2230.10 o -4 7 1 301639.44 316396.09 5092.13 o -1 7 1 157879.25 154809.73 2049.68 o 2 7 1 68892.38 68939.45 874.80 o 5 7 1 70976.80 73109.96 1083.64 o -15 8 1 21223.83 21420.95 318.63 o -12 8 1 3858.70 3663.14 60.66 o -9 8 1 23107.63 20236.50 263.81 o -6 8 1 10601.07 10917.76 179.58 o -3 8 1 6697.84 6351.08 101.71 o 0 8 1 17808.83 16241.31 249.07 o 3 8 1 1.41 22.20 34.13 o 6 8 1 54538.59 57725.46 901.58 o -17 9 1 27761.31 28879.66 426.88 o -14 9 1 38.39 17.40 17.64 o -11 9 1 5669.54 5353.99 84.12 o -8 9 1 74932.34 71464.38 1058.97 o -5 9 1 7580.65 7173.93 138.71 o -2 9 1 6078.24 5874.60 81.74 o 1 9 1 15954.39 15683.58 210.78 o 4 9 1 4356.95 4440.33 78.72 o 7 9 1 35965.73 38706.77 605.33 o -19 10 1 10503.28 11615.25 191.24 o -16 10 1 2574.43 2418.38 50.80 o -13 10 1 0.76 21.95 20.64 o -10 10 1 64802.79 65529.79 946.72 o -7 10 1 3313.37 3465.36 69.78 o -4 10 1 13661.45 13186.18 215.14 o -1 10 1 23505.46 21696.90 296.81 o 2 10 1 2475.99 2899.75 74.30 o 5 10 1 19874.15 20077.19 284.46 o 8 10 1 1045.36 1071.15 60.94 o -21 11 1 16107.41 16975.75 255.24 o -18 11 1 184.68 177.24 37.29 o -15 11 1 10454.38 10553.38 165.32 o -12 11 1 71839.52 74843.60 985.27 o -9 11 1 2141.08 2138.03 59.84 o -6 11 1 24119.12 22739.15 431.11 o -3 11 1 8691.65 8101.90 111.62 o 0 11 1 55560.23 54994.97 787.86 o 3 11 1 2165.17 2110.43 44.52 o 6 11 1 6209.22 6603.86 115.30 o 9 11 1 5404.38 4849.61 112.51 o -23 12 1 5465.50 6292.13 122.56 o -20 12 1 1004.42 1031.37 48.04 o -17 12 1 43.63 -0.82 25.67 o -14 12 1 42876.35 46279.05 605.73 o -11 12 1 16586.47 17353.68 256.45 o -8 12 1 54939.43 54815.01 970.12 o -5 12 1 1704.82 1489.38 39.55 o -2 12 1 5760.94 5325.41 110.80 o 1 12 1 17101.68 18753.09 265.68 o 4 12 1 3775.82 4706.68 83.08 o 7 12 1 124.84 101.14 41.10 o 10 12 1 24466.78 25804.14 361.24 o -25 13 1 446.48 362.52 46.35 o -22 13 1 232.14 227.29 37.35 o -19 13 1 676.20 688.10 45.34 o -16 13 1 20366.87 21105.77 304.86 o -13 13 1 37077.42 36907.32 475.28 o -10 13 1 87.71 240.05 53.53 o -7 13 1 15633.93 15181.93 286.26 o -4 13 1 14710.90 15178.63 219.31 o -1 13 1 1.08 -7.33 22.79 o 2 13 1 7496.95 8727.33 158.62 o 5 13 1 3506.27 3434.09 96.74 o 8 13 1 3369.45 3339.47 132.37 o 11 13 1 3349.21 3501.98 91.17 o -27 14 1 5158.15 5183.19 151.99 o -24 14 1 2000.21 1665.64 71.81 o -21 14 1 34.01 15.09 40.32 o -18 14 1 13513.11 14105.89 227.72 o -15 14 1 1900.11 1485.46 62.44 o -12 14 1 3555.14 3903.74 85.26 o -9 14 1 770.02 832.96 38.08 o -6 14 1 37691.57 39345.21 582.78 o -3 14 1 15673.47 15496.01 225.02 o 0 14 1 16086.28 16111.57 226.79 o 3 14 1 16023.32 17513.04 855.76 o 6 14 1 291.40 162.90 29.33 o 9 14 1 0.00 64.18 57.82 o 12 14 1 142.56 135.18 39.28 o -29 15 1 15056.05 16513.75 311.76 o -26 15 1 702.12 504.87 76.74 o -23 15 1 122.28 90.34 46.95 o -20 15 1 3624.22 4014.33 127.79 o -17 15 1 6547.34 6750.87 107.61 o 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