#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:17:15 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180776 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/07/2010767.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_2010767_Fobs loop_ _publ_author_name 'Thu\'ery, Pierre' 'Nierlich, Martine' 'Asfari, Zouhair' 'Vicens, Jacques' _publ_section_title ; 5,11,17,23-Tetra-tert-butyl-25,27-bis(carboxymethoxy)-26,28-bis(2-methoxyethoxy)calix[4]arene--methanol (1/1) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 343 _journal_page_last 344 _journal_volume 56 _journal_year 2000 _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 104.279 _cell_angle_gamma 90.000 _cell_length_a 17.7426 _cell_length_b 15.5402 _cell_length_c 19.8147 _exptl_crystal_F_000 1976.00 _reflns_d_resolution_high 0.8200 _cod_data_source_file sk1335Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title '1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 262.81 _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 17106.74 16916.79 520.81 o 4 0 0 20182.15 18234.13 591.59 o 5 0 0 364.40 296.96 27.07 o 6 0 0 4937.97 4663.07 137.48 o 7 0 0 11768.99 11361.42 315.82 o 8 0 0 12694.01 12872.63 454.92 o 9 0 0 5.89 -20.46 23.16 o 10 0 0 15.43 -3.86 27.03 o 11 0 0 40.72 43.24 30.89 o 12 0 0 1127.43 1100.22 65.77 o 13 0 0 2019.45 2215.06 85.22 o 14 0 0 14.06 25.87 34.75 o 15 0 0 4609.61 5128.98 186.58 o 16 0 0 1679.66 1655.86 85.13 o 17 0 0 395.01 331.80 46.35 o 18 0 0 620.42 627.85 61.82 o 19 0 0 54.02 95.75 46.33 o 20 0 0 430.43 409.43 69.53 o 3 1 0 25428.82 25629.31 512.75 o 4 1 0 4752.38 4331.08 103.39 o 5 1 0 1.27 0.26 17.95 o 6 1 0 142.42 99.27 12.86 o 7 1 0 34.17 -6.68 26.45 o 8 1 0 6.99 7.72 17.59 o 9 1 0 1523.83 1622.71 53.08 o 10 1 0 1955.01 1946.36 52.98 o 11 1 0 790.32 897.39 36.83 o 12 1 0 2551.15 2595.12 88.04 o 13 1 0 1440.01 1457.55 54.53 o 14 1 0 753.47 798.46 37.97 o 15 1 0 962.37 984.44 87.18 o 16 1 0 3000.76 3079.48 78.09 o 17 1 0 1082.79 1126.44 88.54 o 18 1 0 71.78 126.39 32.42 o 19 1 0 62.44 88.80 30.03 o 20 1 0 72.49 66.82 33.75 o 0 2 0 9321.13 8974.96 352.17 o 2 2 0 3006.13 2739.89 66.25 o 3 2 0 43318.73 46873.79 1227.59 o 4 2 0 1837.63 1692.99 47.89 o 5 2 0 718.23 611.94 20.39 o 6 2 0 11.19 0.39 13.51 o 7 2 0 615.18 559.84 23.13 o 8 2 0 571.20 639.33 39.44 o 9 2 0 905.86 797.62 31.37 o 10 2 0 159.94 165.50 21.82 o 11 2 0 1334.44 1371.01 81.48 o 12 2 0 56.86 59.87 23.09 o 13 2 0 637.35 677.10 36.21 o 14 2 0 119.65 108.34 27.80 o 15 2 0 879.85 893.03 42.30 o 16 2 0 30.67 5.65 29.66 o 17 2 0 321.24 317.30 63.92 o 18 2 0 565.39 523.41 39.90 o 19 2 0 0.48 -6.14 29.66 o 20 2 0 344.00 270.16 36.19 o 1 3 0 10282.56 9423.49 277.30 o 2 3 0 28924.08 28753.79 1213.08 o 3 3 0 1817.12 1761.05 42.08 o 4 3 0 809.27 755.53 22.88 o 5 3 0 14762.64 13829.26 292.96 o 6 3 0 58.21 -12.85 12.85 o 7 3 0 5864.44 6235.63 132.81 o 8 3 0 812.95 732.36 39.46 o 9 3 0 79.46 78.52 25.68 o 10 3 0 2273.44 2320.62 75.05 o 11 3 0 1141.54 1213.25 41.81 o 12 3 0 24.03 5.12 36.29 o 13 3 0 820.94 885.66 37.11 o 14 3 0 125.06 96.09 24.98 o 15 3 0 3498.96 3715.01 112.53 o 16 3 0 78.71 99.28 28.19 o 17 3 0 232.65 253.15 32.13 o 18 3 0 311.51 356.67 38.97 o 19 3 0 102.01 125.12 32.42 o 20 3 0 233.45 303.26 39.52 o 0 4 0 1858.89 1368.73 42.85 o 1 4 0 277.49 301.55 11.79 o 3 4 0 6386.53 5594.81 125.15 o 4 4 0 2152.67 2049.57 60.30 o 5 4 0 3055.60 2799.87 65.49 o 6 4 0 2674.17 2685.06 72.66 o 7 4 0 22.13 15.06 9.93 o 8 4 0 13.00 -12.18 13.41 o 9 4 0 126.51 114.67 36.30 o 10 4 0 2004.63 2081.73 53.77 o 11 4 0 40.41 -24.98 24.98 o 12 4 0 4063.85 4136.79 98.96 o 13 4 0 44.93 79.45 35.52 o 14 4 0 2911.89 3121.49 145.22 o 15 4 0 1628.19 1644.14 50.57 o 16 4 0 1650.72 1642.29 57.46 o 17 4 0 818.77 899.97 49.85 o 18 4 0 1.56 39.18 26.30 o 19 4 0 55.23 14.85 62.16 o 20 4 0 3.28 -2.07 37.93 o 1 5 0 1648.50 1497.10 44.68 o 2 5 0 1757.62 1617.47 38.46 o 4 5 0 16601.67 16650.01 596.01 o 5 5 0 22.35 23.17 12.74 o 6 5 0 1089.69 1072.74 63.11 o 7 5 0 453.68 457.28 22.16 o 8 5 0 144.24 201.90 20.72 o 9 5 0 289.38 243.59 17.28 o 10 5 0 29.06 32.82 17.27 o 11 5 0 20.75 60.11 42.47 o 12 5 0 36.88 76.75 24.12 o 13 5 0 388.92 361.77 31.32 o 14 5 0 703.82 676.54 42.29 o 15 5 0 155.16 121.19 62.17 o 16 5 0 55.52 36.87 24.99 o 17 5 0 195.47 129.67 32.13 o 18 5 0 40.49 25.31 29.66 o 19 5 0 2.83 -24.94 27.80 o 20 5 0 266.97 245.85 48.27 o 0 6 0 14329.58 13481.59 359.16 o 1 6 0 3015.58 2614.12 67.06 o 2 6 0 340.06 241.04 18.16 o 3 6 0 707.18 710.65 42.17 o 4 6 0 1692.03 1728.19 56.63 o 5 6 0 2093.96 1900.86 47.97 o 6 6 0 1789.83 1965.84 59.52 o 7 6 0 4727.66 4874.24 224.72 o 8 6 0 8692.70 8959.10 238.76 o 9 6 0 771.86 799.29 32.17 o 10 6 0 0.01 29.05 32.62 o 11 6 0 805.92 815.58 43.88 o 12 6 0 68.88 72.09 51.93 o 13 6 0 534.75 595.16 69.55 o 14 6 0 0.55 -11.07 31.66 o 15 6 0 73.75 55.60 27.30 o 16 6 0 2.85 -33.39 33.39 o 17 6 0 67.70 37.00 24.76 o 18 6 0 0.07 -21.98 21.98 o 19 6 0 20.11 72.39 34.86 o 1 7 0 1.55 4.96 9.27 o 2 7 0 355.03 295.33 16.04 o 3 7 0 160.48 193.66 13.82 o 4 7 0 1322.90 1557.04 62.75 o 5 7 0 31.09 19.69 26.25 o 6 7 0 319.87 191.14 17.28 o 7 7 0 5160.44 5142.64 178.82 o 8 7 0 576.34 606.80 23.37 o 9 7 0 428.76 444.36 21.52 o 10 7 0 197.81 229.42 20.34 o 11 7 0 204.64 285.84 72.41 o 12 7 0 679.29 711.02 67.25 o 13 7 0 418.45 409.59 30.71 o 14 7 0 59.13 36.92 19.86 o 15 7 0 279.02 282.31 32.13 o 16 7 0 41.25 47.41 25.70 o 17 7 0 3.24 18.92 86.86 o 18 7 0 0.64 -32.89 71.04 o 19 7 0 0.31 4.78 29.23 o 0 8 0 1329.54 1287.82 46.48 o 1 8 0 1150.47 1134.84 46.46 o 2 8 0 685.00 780.07 26.94 o 3 8 0 2568.62 2618.67 68.93 o 4 8 0 379.18 316.95 14.12 o 5 8 0 7075.48 7212.51 182.63 o 6 8 0 3899.62 4017.28 124.32 o 7 8 0 1099.90 1195.71 38.01 o 8 8 0 0.90 2.70 14.65 o 9 8 0 36.66 2.29 14.11 o 10 8 0 186.51 175.28 17.27 o 11 8 0 38.74 43.95 21.62 o 12 8 0 54.80 50.94 31.08 o 13 8 0 659.47 666.56 36.21 o 14 8 0 12.59 26.51 17.27 o 15 8 0 137.37 213.25 40.74 o 16 8 0 27.25 -28.18 48.65 o 17 8 0 83.25 134.58 26.82 o 18 8 0 11.76 48.03 32.82 o 19 8 0 87.42 56.37 34.75 o 1 9 0 267.74 214.57 16.39 o 2 9 0 0.36 16.26 9.93 o 3 9 0 358.72 334.31 16.38 o 4 9 0 2248.59 2428.47 70.97 o 5 9 0 12.52 27.49 22.01 o 6 9 0 916.21 946.15 31.47 o 7 9 0 589.09 610.31 32.66 o 8 9 0 238.44 347.31 17.58 o 9 9 0 616.26 661.32 91.98 o 10 9 0 1458.23 1498.34 80.29 o 11 9 0 143.87 158.71 26.26 o 12 9 0 234.29 220.22 20.34 o 13 9 0 5.98 18.92 26.25 o 14 9 0 77.48 98.75 21.29 o 15 9 0 121.15 108.73 26.06 o 16 9 0 145.92 104.61 32.42 o 17 9 0 96.14 145.45 23.80 o 18 9 0 28.19 29.73 52.51 o 0 10 0 1712.75 1653.66 54.23 o 1 10 0 529.23 518.42 37.87 o 2 10 0 3395.95 3425.31 90.55 o 3 10 0 401.95 336.74 27.43 o 4 10 0 61.48 45.98 10.65 o 5 10 0 236.05 310.33 17.27 o 6 10 0 0.41 5.02 31.85 o 7 10 0 509.54 483.47 20.74 o 8 10 0 848.02 778.84 36.53 o 9 10 0 1379.33 1498.17 50.27 o 10 10 0 883.27 912.71 51.61 o 11 10 0 21.44 14.96 14.65 o 12 10 0 39.03 56.75 35.13 o 13 10 0 35.13 28.87 26.25 o 14 10 0 32.55 108.78 21.03 o 15 10 0 68.23 72.52 23.55 o 16 10 0 13.96 9.16 30.11 o 17 10 0 299.53 304.13 27.26 o 1 11 0 23.81 32.97 24.90 o 2 11 0 80.52 76.04 39.19 o 3 11 0 691.78 732.48 31.50 o 4 11 0 265.50 267.71 46.35 o 5 11 0 785.09 785.39 35.37 o 6 11 0 679.97 834.63 50.05 o 7 11 0 636.77 696.43 28.60 o 8 11 0 33.18 53.68 11.24 o 9 11 0 2176.91 2191.08 67.88 o 10 11 0 64.24 48.12 11.33 o 11 11 0 1617.44 1425.96 127.10 o 12 11 0 496.11 527.25 27.27 o 13 11 0 7.87 23.65 29.92 o 14 11 0 4.31 -0.13 33.78 o 15 11 0 74.76 82.12 35.13 o 16 11 0 174.60 161.82 30.12 o 0 12 0 3.02 -4.63 27.02 o 1 12 0 460.69 454.43 24.59 o 2 12 0 292.39 317.30 22.81 o 3 12 0 746.39 852.11 29.83 o 4 12 0 1049.36 1099.59 62.45 o 5 12 0 151.53 176.11 14.11 o 6 12 0 8.99 21.52 18.72 o 7 12 0 21.75 11.89 13.32 o 8 12 0 174.93 170.89 11.10 o 9 12 0 13.56 10.96 16.79 o 10 12 0 1292.53 1223.94 40.29 o 11 12 0 271.53 307.88 18.53 o 12 12 0 6.85 13.56 17.18 o 13 12 0 59.48 61.42 71.04 o 14 12 0 37.97 65.86 64.48 o 15 12 0 35.15 144.01 57.91 o 16 12 0 56.42 -5.02 84.94 o 1 13 0 754.54 717.19 53.92 o 2 13 0 1180.77 1187.53 58.40 o 3 13 0 407.34 388.11 21.34 o 4 13 0 566.25 591.61 34.39 o 5 13 0 236.21 264.11 25.68 o 6 13 0 0.00 1.46 11.17 o 7 13 0 47.35 34.09 11.00 o 8 13 0 20.57 0.39 38.61 o 9 13 0 309.77 329.45 69.52 o 10 13 0 123.28 213.14 57.92 o 11 13 0 83.16 90.35 38.61 o 12 13 0 17.51 89.95 61.77 o 13 13 0 68.16 83.78 69.50 o 14 13 0 106.66 -5.41 42.47 o 15 13 0 191.96 213.92 69.51 o 0 14 0 20.49 0.77 23.16 o 1 14 0 587.93 635.51 37.09 o 2 14 0 79.08 44.30 75.87 o 3 14 0 72.77 75.68 21.24 o 4 14 0 677.66 635.95 27.28 o 5 14 0 67.83 84.40 20.46 o 6 14 0 210.43 182.79 33.40 o 7 14 0 35.56 83.94 19.30 o 8 14 0 312.24 388.54 50.21 o 9 14 0 75.15 34.36 38.61 o 10 14 0 234.78 371.89 92.68 o 11 14 0 104.38 108.50 46.33 o 12 14 0 3.14 -15.83 61.77 o 13 14 0 13.09 112.35 73.35 o 14 14 0 20.24 86.87 81.07 o 1 15 0 132.81 114.10 20.34 o 2 15 0 296.53 282.38 23.56 o 3 15 0 668.09 674.91 51.39 o 4 15 0 25.76 31.49 14.34 o 5 15 0 11.77 -10.10 18.92 o 6 15 0 249.47 263.48 65.07 o 7 15 0 313.03 219.37 50.21 o 8 15 0 298.44 222.45 46.34 o 9 15 0 299.34 375.39 65.65 o 10 15 0 6.39 26.25 46.33 o 11 15 0 0.55 62.93 54.05 o 12 15 0 24.02 28.96 54.05 o 0 16 0 432.12 388.98 38.63 o 1 16 0 178.72 204.54 16.99 o 2 16 0 349.82 319.19 20.34 o 3 16 0 23.71 31.66 18.53 o 4 16 0 95.89 99.48 20.72 o 5 16 0 575.42 551.51 66.45 o 6 16 0 2.52 29.27 11.29 o 7 16 0 5.84 -38.61 38.61 o 8 16 0 326.49 224.39 50.21 o 9 16 0 84.83 45.95 65.64 o 10 16 0 7.39 52.50 57.91 o 11 16 0 114.30 -14.67 54.06 o 1 17 0 174.31 262.49 32.82 o 2 17 0 35.74 26.09 51.16 o 3 17 0 87.88 97.45 16.88 o 4 17 0 50.72 57.95 38.80 o 5 17 0 92.26 98.61 45.56 o 6 17 0 72.16 30.12 54.05 o 7 17 0 663.08 641.36 61.82 o 8 17 0 107.22 74.13 54.06 o 9 17 0 6.98 40.15 50.19 o 0 18 0 41.50 27.03 23.16 o 1 18 0 15.60 -5.94 17.59 o 2 18 0 10.02 -12.86 17.59 o 3 18 0 48.22 8.11 57.91 o 4 18 0 127.30 199.62 54.06 o 5 18 0 48.67 52.51 46.33 o 6 18 0 143.73 182.25 46.33 o -21 1 1 298.24 393.42 86.70 o -20 1 1 239.82 222.47 34.05 o -19 1 1 681.19 640.40 65.30 o -18 1 1 147.01 202.11 49.12 o -17 1 1 25.99 80.38 35.00 o -16 1 1 115.69 159.52 32.42 o -15 1 1 237.16 204.55 32.43 o -14 1 1 57.19 54.26 28.57 o -13 1 1 1283.86 1351.37 61.33 o -12 1 1 1344.98 1440.79 79.15 o -11 1 1 192.57 240.97 21.85 o -10 1 1 586.62 449.17 30.73 o -9 1 1 149.15 172.01 18.54 o -8 1 1 4176.54 4179.59 88.35 o -7 1 1 90.51 92.76 27.03 o -6 1 1 317.70 343.04 78.07 o -5 1 1 387.05 395.94 19.14 o -4 1 1 2091.04 2261.40 51.00 o -3 1 1 16062.21 16245.99 387.89 o 3 1 1 30683.60 30794.76 607.16 o 4 1 1 22076.89 20941.82 446.01 o 5 1 1 2117.88 2008.92 53.92 o 6 1 1 0.15 -8.92 24.71 o 7 1 1 492.97 570.61 23.12 o 8 1 1 2012.13 1813.76 102.26 o 9 1 1 141.43 73.23 33.02 o 10 1 1 17.37 11.91 17.59 o 11 1 1 25.68 -12.24 23.08 o 12 1 1 109.24 104.03 27.26 o 13 1 1 75.72 73.77 23.09 o 14 1 1 845.16 856.91 56.44 o 15 1 1 178.79 179.85 53.29 o 16 1 1 5.80 35.48 29.23 o 17 1 1 745.80 673.61 44.53 o 18 1 1 0.91 -12.80 40.92 o 19 1 1 0.23 17.57 32.76 o 20 1 1 0.16 -0.23 32.42 o -21 2 1 128.27 149.42 34.05 o -20 2 1 27.24 27.56 35.18 o -19 2 1 2.34 43.15 36.18 o -18 2 1 222.39 224.34 33.40 o -17 2 1 16.08 -2.69 31.31 o -16 2 1 1.85 -18.99 25.70 o -15 2 1 776.11 790.43 41.77 o -14 2 1 30.09 -4.47 27.80 o -13 2 1 783.07 757.23 36.22 o -12 2 1 890.92 847.30 44.86 o -11 2 1 15.75 38.77 22.14 o -10 2 1 89.53 112.54 21.34 o -9 2 1 1885.23 1951.56 54.64 o -8 2 1 3.15 10.40 29.15 o -7 2 1 1891.52 1657.43 49.50 o -6 2 1 2289.88 2058.23 103.30 o -5 2 1 145.90 134.72 14.84 o -4 2 1 515.50 450.99 17.63 o -3 2 1 28505.96 29700.72 726.75 o -2 2 1 15477.63 14851.99 405.78 o -1 2 1 4185.90 3702.53 167.82 o 0 2 1 917.91 832.13 35.03 o 1 2 1 4820.17 3946.50 140.22 o 2 2 1 7671.03 7094.02 285.32 o 3 2 1 3415.89 3011.67 148.17 o 4 2 1 265.95 279.82 12.86 o 5 2 1 3219.24 2979.89 64.46 o 6 2 1 6334.09 6224.86 140.46 o 7 2 1 568.00 432.59 26.49 o 8 2 1 2239.92 2306.30 56.87 o 9 2 1 8356.13 8781.14 231.75 o 10 2 1 26.26 65.63 24.17 o 11 2 1 28.92 40.87 19.88 o 12 2 1 1274.13 1155.80 41.04 o 13 2 1 547.32 596.63 40.71 o 14 2 1 131.28 148.43 78.00 o 15 2 1 274.06 318.06 32.14 o 16 2 1 596.62 622.51 62.40 o 17 2 1 568.69 578.56 39.54 o 18 2 1 325.50 295.36 34.06 o 19 2 1 19.32 50.09 39.19 o 20 2 1 94.51 134.36 43.68 o -20 3 1 240.20 265.29 35.18 o -19 3 1 189.70 173.68 35.18 o -18 3 1 624.19 717.64 86.16 o -17 3 1 2605.20 2721.96 113.31 o -16 3 1 398.00 400.41 41.91 o -15 3 1 0.13 32.52 28.57 o -14 3 1 376.14 420.33 37.87 o -13 3 1 598.00 673.32 39.55 o -12 3 1 2535.56 2751.32 107.42 o -11 3 1 1137.85 1121.91 36.86 o -10 3 1 1405.01 1370.07 39.07 o -9 3 1 386.65 407.15 53.13 o -8 3 1 1771.97 1931.58 51.88 o -7 3 1 561.10 720.28 25.74 o -6 3 1 11133.00 10697.75 222.65 o -5 3 1 1439.83 1401.45 34.54 o -4 3 1 7900.43 7261.73 150.27 o -3 3 1 3089.55 2814.70 73.38 o -2 3 1 19202.11 18392.46 399.40 o 0 3 1 3186.94 2970.31 80.07 o 2 3 1 638.97 659.27 23.24 o 4 3 1 109.18 132.31 27.04 o 5 3 1 0.85 -2.65 9.93 o 6 3 1 347.82 352.87 18.55 o 7 3 1 3.35 25.97 22.97 o 8 3 1 436.04 458.67 35.36 o 9 3 1 183.27 152.67 17.58 o 10 3 1 1166.16 1327.83 40.77 o 11 3 1 20.34 3.88 21.33 o 12 3 1 322.33 287.27 22.81 o 13 3 1 196.44 236.73 30.61 o 14 3 1 2608.38 2805.95 176.36 o 15 3 1 251.20 274.82 40.69 o 16 3 1 187.78 165.16 43.44 o 17 3 1 180.77 181.43 29.80 o 18 3 1 168.19 148.66 38.55 o 19 3 1 133.27 171.49 57.73 o 20 3 1 396.26 331.53 42.27 o -20 4 1 122.86 129.93 58.69 o -19 4 1 241.32 282.19 37.22 o -18 4 1 88.38 129.40 40.15 o -17 4 1 13.16 26.25 38.22 o -16 4 1 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