#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:34:15 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180790 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/21/2012152.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_2012152_Fobs loop_ _publ_author_name 'Masci, Bernardo' 'Saccheo, Stefano' 'Fonsi, Massimiliano' 'Varrone, Maurizio' 'Finelli, Marco' 'Nierlich, Martine' 'Thu\'ery, Pierre' _publ_section_title ; Methoxy-ether and crown-ether derivatives of tetrahomodioxa- and octahomotetraoxacalix[4]arenes ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 978 _journal_page_last 981 _journal_volume 57 _journal_year 2001 _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 108.819 _cell_angle_gamma 90.000 _cell_length_a 23.2320 _cell_length_b 9.0186 _cell_length_c 19.6065 _exptl_crystal_F_000 1536.00 _reflns_d_resolution_high 0.8201 _cod_data_source_file na1520IIIsup4.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' III in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 222.98 _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 3 0 0 351.75 333.04 20.69 o 5 0 0 54.45 96.19 25.86 o 6 0 0 4386.10 4243.70 165.49 o 7 0 0 3503.09 3075.47 113.77 o 8 0 0 21770.63 20818.23 682.63 o 9 0 0 175.61 184.10 56.89 o 10 0 0 7006.99 7125.76 274.09 o 11 0 0 101.72 144.28 46.54 o 12 0 0 301.09 358.90 36.20 o 13 0 0 985.11 979.47 62.06 o 14 0 0 2048.29 2284.23 93.09 o 15 0 0 1537.19 1629.53 98.26 o 16 0 0 1561.37 1558.68 72.40 o 17 0 0 119.30 47.58 51.71 o 18 0 0 323.15 300.46 46.54 o 19 0 0 1835.30 1718.48 93.09 o 20 0 0 67.44 102.91 41.37 o 21 0 0 0.41 -56.89 56.89 o 22 0 0 4.06 -39.30 67.23 o 23 0 0 58.59 -40.34 46.54 o 24 0 0 55.26 106.01 51.71 o 25 0 0 58.89 93.60 51.71 o 26 0 0 52.27 20.69 67.23 o 2 1 0 1379.47 1251.49 103.43 o 3 1 0 34810.32 32456.60 1711.75 o 4 1 0 1.82 25.62 13.45 o 5 1 0 4701.52 4313.14 119.22 o 6 1 0 421.01 401.64 21.04 o 7 1 0 2799.21 2536.36 70.68 o 8 1 0 188.06 204.28 19.86 o 9 1 0 326.99 356.24 23.56 o 10 1 0 1467.28 1482.85 64.38 o 11 1 0 1147.68 1205.88 41.93 o 12 1 0 392.32 394.20 25.60 o 13 1 0 896.42 935.99 62.06 o 14 1 0 534.44 543.31 46.03 o 15 1 0 1128.84 1173.28 47.54 o 16 1 0 6.71 -10.59 30.92 o 17 1 0 19.12 -12.19 40.08 o 18 1 0 158.15 103.78 66.97 o 19 1 0 326.43 274.32 37.23 o 20 1 0 305.25 319.78 99.03 o 21 1 0 42.78 45.74 28.57 o 22 1 0 497.38 529.66 48.46 o 23 1 0 34.11 59.17 34.39 o 24 1 0 22.44 -14.74 40.22 o 25 1 0 129.18 140.10 39.04 o 26 1 0 67.02 50.94 61.80 o 0 2 0 4086.97 3934.89 210.65 o 1 2 0 1188.70 1166.73 42.08 o 2 2 0 8.04 14.10 24.82 o 3 2 0 3905.51 3671.63 243.32 o 4 2 0 10211.40 8969.50 257.32 o 5 2 0 94.32 65.61 17.32 o 6 2 0 4771.37 4261.75 157.73 o 7 2 0 360.92 397.40 28.44 o 8 2 0 4345.25 4107.48 109.70 o 9 2 0 45.99 9.83 16.15 o 10 2 0 1034.98 1080.71 44.73 o 11 2 0 1145.34 1140.39 50.68 o 12 2 0 321.59 379.54 28.57 o 13 2 0 364.29 349.32 27.24 o 14 2 0 214.71 273.76 32.06 o 15 2 0 162.15 154.16 33.36 o 16 2 0 51.21 74.43 27.24 o 17 2 0 16.62 34.70 34.60 o 18 2 0 160.45 184.41 30.92 o 19 2 0 679.31 754.60 104.72 o 20 2 0 412.27 490.24 45.60 o 21 2 0 278.13 313.02 36.02 o 22 2 0 183.51 242.61 36.02 o 23 2 0 0.86 -21.55 38.27 o 24 2 0 1.99 32.09 36.02 o 25 2 0 17.44 -26.97 37.23 o 26 2 0 50.88 65.38 37.23 o 1 3 0 6615.91 6525.58 198.06 o 2 3 0 1090.45 979.18 36.02 o 3 3 0 5555.39 5892.75 225.92 o 4 3 0 2436.22 2402.44 95.17 o 5 3 0 499.95 540.51 18.90 o 6 3 0 170.83 189.08 12.41 o 7 3 0 2205.24 2225.78 80.20 o 8 3 0 530.46 534.26 27.24 o 9 3 0 784.91 872.09 34.60 o 10 3 0 36.11 60.38 14.63 o 11 3 0 385.26 421.44 75.50 o 12 3 0 699.14 696.23 54.04 o 13 3 0 971.71 1055.65 47.12 o 14 3 0 878.50 924.78 45.60 o 15 3 0 45.45 40.98 46.03 o 16 3 0 10.06 -1.81 21.94 o 17 3 0 235.96 286.18 36.02 o 18 3 0 196.81 174.04 32.32 o 19 3 0 664.47 780.91 73.69 o 20 3 0 95.18 108.75 55.59 o 21 3 0 1042.78 1242.82 89.98 o 22 3 0 0.01 -30.63 65.16 o 23 3 0 218.29 125.25 38.27 o 24 3 0 49.41 84.60 30.92 o 25 3 0 488.28 404.79 48.46 o 0 4 0 901.85 1014.82 53.40 o 1 4 0 3.83 13.34 8.61 o 2 4 0 4183.37 4348.34 154.08 o 3 4 0 316.69 346.55 32.91 o 4 4 0 1621.72 1717.34 71.24 o 5 4 0 11.01 -24.05 25.60 o 6 4 0 357.44 445.82 24.31 o 7 4 0 40.32 26.52 10.10 o 8 4 0 868.49 923.94 38.13 o 9 4 0 666.32 652.38 28.52 o 10 4 0 380.60 349.36 56.63 o 11 4 0 28.26 34.30 16.15 o 12 4 0 827.38 739.29 33.46 o 13 4 0 220.80 244.90 37.49 o 14 4 0 69.29 48.87 42.41 o 15 4 0 48.39 78.43 27.24 o 16 4 0 161.15 163.70 25.82 o 17 4 0 5.96 13.24 27.24 o 18 4 0 180.73 134.96 36.57 o 19 4 0 127.62 118.94 32.91 o 20 4 0 209.00 249.60 36.02 o 21 4 0 433.49 353.42 36.02 o 22 4 0 145.26 211.11 40.22 o 23 4 0 33.75 20.28 40.85 o 24 4 0 12.66 -16.83 39.73 o 1 5 0 307.65 356.36 30.51 o 2 5 0 347.40 320.27 41.37 o 3 5 0 114.44 86.10 34.13 o 4 5 0 1370.02 1381.18 65.52 o 5 5 0 1195.84 1113.13 98.00 o 6 5 0 419.31 449.41 38.27 o 7 5 0 27.11 48.61 25.60 o 8 5 0 43.53 -13.79 68.26 o 9 5 0 2.83 17.69 10.03 o 10 5 0 19.90 16.63 10.14 o 11 5 0 24.55 53.16 23.01 o 12 5 0 0.24 1.55 15.51 o 13 5 0 936.18 964.34 42.78 o 14 5 0 71.18 78.75 24.68 o 15 5 0 1152.16 1098.10 141.96 o 16 5 0 174.30 176.57 28.17 o 17 5 0 11.73 64.62 96.96 o 18 5 0 95.45 83.91 28.17 o 19 5 0 156.26 122.69 46.28 o 20 5 0 31.36 -38.27 38.27 o 21 5 0 188.94 170.64 145.32 o 22 5 0 640.94 605.24 118.17 o 23 5 0 44.33 6.44 87.91 o 0 6 0 127.30 129.81 23.01 o 1 6 0 62.72 54.31 13.70 o 2 6 0 405.53 408.00 30.92 o 3 6 0 232.29 263.31 29.25 o 4 6 0 737.20 806.59 72.66 o 5 6 0 40.63 18.10 18.28 o 6 6 0 6.34 -18.22 23.56 o 7 6 0 378.37 422.57 36.02 o 8 6 0 21.05 30.73 34.60 o 9 6 0 188.67 160.58 47.84 o 10 6 0 841.11 805.32 54.49 o 11 6 0 283.49 287.28 89.98 o 12 6 0 1491.14 1476.60 87.66 o 13 6 0 624.28 661.76 51.97 o 14 6 0 536.27 578.37 51.97 o 15 6 0 409.31 449.21 74.21 o 16 6 0 174.14 204.10 20.94 o 17 6 0 0.22 -32.06 50.68 o 18 6 0 348.22 334.08 50.16 o 19 6 0 103.93 25.07 34.91 o 20 6 0 16.73 32.75 27.75 o 21 6 0 0.10 8.85 29.83 o 22 6 0 1.42 -30.17 30.17 o 1 7 0 620.47 577.51 30.92 o 2 7 0 0.15 -28.16 31.29 o 3 7 0 293.14 295.56 35.17 o 4 7 0 70.82 67.89 24.82 o 5 7 0 912.49 912.18 70.33 o 6 7 0 348.75 357.86 33.46 o 7 7 0 333.22 365.51 36.57 o 8 7 0 60.23 93.98 35.42 o 9 7 0 812.55 912.50 74.21 o 10 7 0 154.53 147.31 43.85 o 11 7 0 216.96 210.30 42.15 o 12 7 0 4.95 -3.57 33.46 o 13 7 0 873.65 892.21 67.58 o 14 7 0 2.10 91.67 56.59 o 15 7 0 864.15 808.31 65.82 o 16 7 0 142.75 158.88 62.83 o 17 7 0 393.83 373.30 42.92 o 18 7 0 3.45 -18.96 46.03 o 19 7 0 222.41 206.54 20.19 o 20 7 0 12.32 156.88 83.87 o 0 8 0 321.46 343.90 41.37 o 1 8 0 743.61 759.87 44.57 o 2 8 0 0.87 1.60 28.96 o 3 8 0 1690.82 1764.65 170.66 o 4 8 0 8.60 -4.65 27.41 o 5 8 0 124.83 158.29 27.24 o 6 8 0 206.26 165.82 79.64 o 7 8 0 1.15 -5.81 30.92 o 8 8 0 990.08 973.49 58.17 o 9 8 0 6.27 3.45 30.54 o 10 8 0 84.84 162.96 44.73 o 11 8 0 43.99 43.06 74.73 o 12 8 0 2.12 -37.95 91.28 o 13 8 0 124.35 100.35 38.27 o 14 8 0 462.38 490.36 58.17 o 15 8 0 764.21 866.27 103.69 o 16 8 0 251.80 232.65 61.84 o 17 8 0 3.17 52.88 75.75 o 18 8 0 131.65 90.42 52.39 o 1 9 0 79.54 91.53 15.51 o 2 9 0 89.55 118.22 21.04 o 3 9 0 170.96 216.40 32.06 o 4 9 0 4.98 17.73 24.82 o 5 9 0 54.29 72.37 50.42 o 6 9 0 267.93 264.67 43.43 o 7 9 0 34.53 -4.90 86.10 o 8 9 0 254.72 315.75 61.80 o 9 9 0 64.48 21.69 30.92 o 10 9 0 958.25 857.46 62.17 o 11 9 0 266.64 332.49 57.15 o 12 9 0 12.58 -11.47 57.15 o 13 9 0 41.60 31.29 58.51 o 14 9 0 48.01 -51.47 55.48 o 15 9 0 147.72 64.64 63.09 o 1 10 0 0.45 2.59 10.34 o 2 10 0 75.03 81.71 20.69 o 3 10 0 67.77 98.77 36.20 o 4 10 0 19.97 -2.43 21.93 o 5 10 0 191.77 231.81 34.60 o 6 10 0 17.40 18.16 32.31 o 7 10 0 175.94 147.56 36.57 o 8 10 0 0.27 7.50 21.94 o 9 10 0 392.86 335.33 81.71 o 10 10 0 936.78 805.73 58.29 o 11 10 0 28.27 35.71 35.23 o -27 1 1 4.37 -0.75 35.92 o -26 1 1 48.47 -7.33 63.87 o -25 1 1 16.45 88.20 52.93 o -24 1 1 325.22 392.97 43.43 o -23 1 1 293.81 334.00 43.03 o -22 1 1 1358.59 1528.49 114.29 o -21 1 1 4.02 -14.65 38.27 o -20 1 1 107.59 71.46 30.92 o -19 1 1 623.05 578.65 63.35 o -18 1 1 581.54 511.20 38.27 o -17 1 1 0.88 -20.29 23.56 o -16 1 1 751.54 870.21 55.08 o -15 1 1 847.37 1015.64 41.93 o -14 1 1 81.08 64.01 23.56 o -13 1 1 356.11 434.44 102.65 o -12 1 1 565.93 641.00 40.22 o -11 1 1 1092.33 1076.48 43.43 o -10 1 1 5716.44 5547.83 128.99 o -9 1 1 174.64 126.78 64.64 o -8 1 1 8004.77 7638.24 203.22 o -7 1 1 144.91 161.11 18.28 o -6 1 1 17611.65 15287.10 368.47 o -5 1 1 75.91 44.22 14.63 o -4 1 1 9225.22 8644.15 257.63 o -3 1 1 0.01 7.24 5.17 o 1 1 1 183.25 159.28 10.34 o 2 1 1 212.33 211.12 14.74 o 3 1 1 544.24 478.74 14.63 o 4 1 1 8175.93 7496.04 213.71 o 5 1 1 376.44 426.71 18.28 o 6 1 1 15003.98 14008.99 350.99 o 7 1 1 1211.44 1134.99 61.54 o 8 1 1 5488.23 5271.81 171.37 o 9 1 1 4.21 -8.83 23.56 o 10 1 1 905.79 1018.87 39.73 o 11 1 1 1374.28 1303.73 43.88 o 12 1 1 3280.42 3247.44 85.41 o 13 1 1 144.49 131.81 30.92 o 14 1 1 838.49 889.42 40.99 o 15 1 1 8.46 12.70 61.54 o 16 1 1 200.79 260.29 36.02 o 17 1 1 44.38 46.87 28.57 o 18 1 1 250.06 288.15 40.99 o 19 1 1 42.58 48.37 39.30 o 20 1 1 379.68 334.80 36.02 o 21 1 1 121.92 74.63 38.27 o 22 1 1 86.98 121.87 48.09 o 23 1 1 8.83 41.26 34.60 o 24 1 1 27.72 24.38 36.02 o 25 1 1 0.04 -19.32 39.73 o 26 1 1 9.02 91.00 42.41 o -26 2 1 9.00 15.15 41.93 o -25 2 1 1.83 -33.36 43.88 o -24 2 1 298.22 351.82 68.52 o -23 2 1 39.70 87.55 49.90 o -22 2 1 273.69 263.35 42.08 o -21 2 1 12.10 14.30 40.60 o -20 2 1 618.12 711.50 57.40 o -19 2 1 1141.51 1167.90 57.15 o -18 2 1 8.35 15.05 32.31 o -17 2 1 19.15 -27.24 27.24 o -16 2 1 856.41 877.21 52.75 o -15 2 1 228.53 239.72 28.57 o -14 2 1 70.26 112.65 39.56 o -13 2 1 137.69 127.04 49.90 o -12 2 1 96.54 91.49 19.86 o -11 2 1 11018.08 10957.83 244.38 o -10 2 1 2.83 -17.21 17.21 o -9 2 1 475.71 440.80 44.73 o -8 2 1 349.19 338.76 21.04 o -7 2 1 1435.19 1301.80 40.99 o -6 2 1 863.98 802.71 25.60 o -5 2 1 3027.48 2670.08 79.09 o -4 2 1 21.24 11.89 9.60 o -3 2 1 6530.45 6194.54 159.78 o -2 2 1 79.27 55.13 7.31 o 0 2 1 26.12 16.72 4.63 o 1 2 1 30190.42 29388.09 1609.16 o 2 2 1 25.94 38.79 5.17 o 3 2 1 813.77 617.66 68.52 o 4 2 1 6.67 -5.17 7.31 o 5 2 1 1844.25 1815.56 55.89 o 6 2 1 1027.49 958.41 30.92 o 7 2 1 5669.67 5253.57 186.69 o 8 2 1 103.39 106.11 17.21 o 9 2 1 3053.15 3223.52 110.15 o 10 2 1 63.55 27.32 21.04 o 11 2 1 765.77 768.19 37.23 o 12 2 1 137.43 149.72 23.56 o 13 2 1 19.77 55.64 27.24 o 14 2 1 246.79 267.57 49.65 o 15 2 1 293.43 340.74 35.17 o 16 2 1 275.04 296.01 32.31 o 17 2 1 7.78 -30.45 32.31 o 18 2 1 198.50 166.03 34.60 o 19 2 1 118.46 52.83 57.40 o 20 2 1 1002.59 898.24 45.60 o 21 2 1 633.10 536.45 51.71 o 22 2 1 86.26 145.89 56.11 o 23 2 1 24.01 -38.27 38.27 o 24 2 1 0.02 62.16 105.50 o 25 2 1 109.60 49.13 32.31 o -26 3 1 7.99 62.97 52.68 o -25 3 1 174.19 122.67 43.43 o -24 3 1 322.90 412.86 102.14 o -23 3 1 220.93 244.18 98.00 o -22 3 1 334.58 345.45 132.91 o -21 3 1 148.43 132.55 35.23 o -20 3 1 35.08 68.81 29.66 o -19 3 1 1.47 1.26 28.57 o -18 3 1 421.98 515.69 94.90 o -17 3 1 29.85 81.45 25.60 o -16 3 1 329.05 334.21 47.32 o -15 3 1 0.54 -21.08 23.01 o -14 3 1 401.04 434.33 34.60 o -13 3 1 456.05 436.33 70.85 o -12 3 1 512.96 564.30 28.57 o -11 3 1 1488.77 1489.78 49.26 o -10 3 1 244.22 249.29 21.04 o -9 3 1 124.69 123.87 20.17 o -8 3 1 3788.60 4183.18 126.87 o -7 3 1 62.63 55.49 54.82 o -6 3 1 39.33 29.71 10.10 o -5 3 1 217.83 240.03 10.10 o -4 3 1 2801.72 2746.13 92.83 o -3 3 1 303.27 305.77 12.41 o -2 3 1 182.25 202.19 10.97 o -1 3 1 65.52 80.76 8.61 o 0 3 1 17866.77 16529.31 551.48 o 1 3 1 496.63 461.98 25.82 o 2 3 1 5976.00 5914.47 221.03 o 3 3 1 773.01 718.63 63.35 o 4 3 1 6284.55 5671.03 228.19 o 5 3 1 2008.21 1926.97 97.74 o 6 3 1 649.92 790.06 57.66 o 7 3 1 1718.51 1951.12 59.59 o 8 3 1 24.11 66.50 26.63 o 9 3 1 168.37 171.86 18.28 o 10 3 1 322.91 280.98 41.11 o 11 3 1 335.49 332.86 27.24 o 12 3 1 31.60 42.92 18.28 o 13 3 1 422.98 422.48 59.21 o 14 3 1 107.67 77.53 69.56 o 15 3 1 36.10 17.45 33.10 o 16 3 1 79.78 50.35 34.60 o 17 3 1 574.71 599.85 36.02 o 18 3 1 170.57 140.88 29.25 o 19 3 1 85.59 54.30 29.25 o 20 3 1 298.73 304.06 37.23 o 21 3 1 157.25 157.63 43.03 o 22 3 1 180.44 204.55 34.60 o 23 3 1 114.53 158.34 53.27 o 24 3 1 83.25 20.28 32.31 o 25 3 1 212.99 307.02 104.98 o -25 4 1 130.18 149.00 43.03 o -24 4 1 41.97 52.26 36.02 o -23 4 1 38.90 1.97 27.67 o -22 4 1 160.66 196.98 50.68 o -21 4 1 603.74 689.52 54.30 o -20 4 1 10.90 32.33 38.27 o -19 4 1 213.94 293.56 92.05 o -18 4 1 33.81 53.44 59.21 o -17 4 1 451.95 462.62 43.70 o -16 4 1 197.68 242.01 24.82 o -15 4 1 89.30 99.83 23.56 o -14 4 1 106.95 96.16 57.14 o -13 4 1 444.89 358.42 41.37 o -12 4 1 2261.05 2438.45 79.08 o -11 4 1 238.52 206.60 50.68 o -10 4 1 585.24 554.16 23.87 o -9 4 1 30.73 78.61 77.57 o -8 4 1 17.30 5.65 45.51 o -7 4 1 3.42 5.60 31.29 o -6 4 1 845.92 870.70 38.66 o -5 4 1 3045.34 3674.25 126.06 o -4 4 1 3.12 2.15 29.22 o -3 4 1 1085.84 1233.58 39.73 o -2 4 1 6.37 1.03 8.27 o -1 4 1 5530.45 5829.50 206.58 o 0 4 1 120.91 169.94 18.88 o 1 4 1 19.26 26.60 12.41 o 2 4 1 541.08 475.35 33.46 o 3 4 1 1639.91 1691.47 87.53 o 4 4 1 361.71 389.94 38.27 o 5 4 1 3411.38 3492.96 114.10 o 6 4 1 137.25 148.22 9.94 o 7 4 1 2965.68 2991.65 96.77 o 8 4 1 56.48 47.62 10.97 o 9 4 1 652.39 768.91 68.26 o 10 4 1 261.39 267.36 21.04 o 11 4 1 395.53 481.03 39.30 o 12 4 1 385.65 333.67 31.29 o 13 4 1 17.38 -20.58 22.50 o 14 4 1 161.48 142.55 24.82 o 15 4 1 217.41 228.67 28.57 o 16 4 1 1868.15 1913.20 68.33 o 17 4 1 3480.63 3760.64 186.69 o 18 4 1 29.35 51.46 25.60 o 19 4 1 298.84 362.32 43.43 o 20 4 1 676.33 710.26 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