#------------------------------------------------------------------------------ #$Date: 2016-04-02 20:32:45 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180753 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/74/2007402.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_2007402_Fobs loop_ _publ_author_name 'Spek, A. L.' 'Boerrigter, H.' 'Verboom, W.' 'Reinhoudt, D. N.' _publ_section_title ; 5,17-Dinitro-11,23-diphthalimido-25,26,27,28-tetrapropoxycalix[4]arene ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1023 _journal_page_last 1025 _journal_volume 54 _journal_year 1998 _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 97.418 _cell_angle_gamma 90.000 _cell_length_a 23.4370 _cell_length_b 11.8595 _cell_length_c 17.8980 _exptl_crystal_F_000 2048.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file ab1536sup2.hkl _cod_data_source_block ab1536 #BEGIN Tags that were not found in dictionaries: _shelx_title ' S1573A - SHELXL - AB1536' _shelx_refln_list_code 4 _shelx_f_calc_maximum 544.74 _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 2 0 0 197.94 253.68 8.54 o 4 0 0 6530.53 6031.39 299.92 o 6 0 0 42382.96 40189.81 2099.41 o 8 0 0 27896.18 27158.24 1914.23 o 10 0 0 658.27 604.50 33.80 o 12 0 0 9.17 -10.33 48.31 o 14 0 0 659.15 534.27 42.42 o 16 0 0 103.33 126.52 39.55 o 18 0 0 3465.40 3440.43 430.75 o 20 0 0 28.91 90.40 46.39 o 22 0 0 2442.82 2106.66 159.02 o 24 0 0 2102.43 2153.83 173.11 o 26 0 0 1798.57 1795.75 88.11 o 28 0 0 0.15 27.22 58.97 o 30 0 0 103.15 37.05 69.70 o 1 1 0 5546.15 5460.19 106.71 o 3 1 0 6924.45 6849.62 104.01 o 5 1 0 23777.42 22685.32 547.94 o 7 1 0 13195.06 12627.96 350.96 o 9 1 0 272.92 274.53 19.83 o 11 1 0 2167.82 2129.02 87.74 o 13 1 0 3142.03 2986.85 89.48 o 15 1 0 229.75 210.85 26.30 o 17 1 0 353.20 326.82 32.58 o 19 1 0 35.57 113.12 55.78 o 21 1 0 778.10 702.15 47.65 o 23 1 0 4051.24 3995.90 199.30 o 25 1 0 146.69 157.72 39.68 o 27 1 0 458.47 494.78 46.93 o 29 1 0 113.06 53.83 58.11 o 0 2 0 2205.87 2415.28 96.62 o 2 2 0 27768.69 26864.43 456.95 o 4 2 0 5008.96 4948.29 71.47 o 6 2 0 1345.52 1438.39 24.99 o 8 2 0 49.53 53.81 16.80 o 10 2 0 439.30 420.21 24.48 o 12 2 0 264.50 300.30 25.25 o 14 2 0 2155.08 2100.94 62.75 o 16 2 0 536.25 567.49 45.32 o 18 2 0 15.21 -2.58 30.62 o 20 2 0 1048.56 965.02 44.06 o 22 2 0 598.42 541.56 41.31 o 24 2 0 152.04 148.80 37.81 o 26 2 0 123.61 173.49 45.90 o 28 2 0 5.00 19.24 43.94 o 1 3 0 19951.04 18904.68 518.89 o 3 3 0 2602.89 2788.02 49.39 o 5 3 0 2056.68 2047.46 57.05 o 7 3 0 13804.68 14055.41 219.64 o 9 3 0 1438.28 1529.96 32.58 o 11 3 0 6345.03 6103.25 194.07 o 13 3 0 7606.75 7785.89 177.81 o 15 3 0 1285.07 1220.62 37.46 o 17 3 0 42.10 70.18 42.34 o 19 3 0 150.61 199.69 34.79 o 21 3 0 2.84 -18.84 33.16 o 23 3 0 19.01 27.49 35.39 o 25 3 0 38.12 -0.54 39.88 o 27 3 0 122.83 182.25 42.18 o 29 3 0 5.21 22.15 65.08 o 0 4 0 1450.33 1323.33 34.22 o 2 4 0 222.29 248.33 17.39 o 4 4 0 1983.78 1960.21 47.65 o 6 4 0 3.29 29.11 17.82 o 8 4 0 7112.34 7600.74 127.89 o 10 4 0 936.12 1074.79 31.46 o 12 4 0 1555.14 1620.04 57.53 o 14 4 0 1517.41 1581.54 49.39 o 16 4 0 3350.43 3293.87 137.13 o 18 4 0 58.74 59.81 31.53 o 20 4 0 225.61 236.21 37.12 o 22 4 0 220.72 241.78 37.63 o 24 4 0 389.25 400.58 44.21 o 26 4 0 249.19 357.34 73.21 o 28 4 0 1.13 -16.53 48.69 o 1 5 0 300.08 316.31 21.87 o 3 5 0 791.00 774.98 26.05 o 5 5 0 51.90 78.58 21.67 o 7 5 0 1414.15 1426.49 65.66 o 9 5 0 114.92 137.88 23.73 o 11 5 0 54.89 42.22 24.17 o 13 5 0 36.61 21.32 25.99 o 15 5 0 1.94 34.55 40.09 o 17 5 0 253.58 179.04 47.03 o 19 5 0 55.17 -8.03 34.79 o 21 5 0 239.89 151.78 38.80 o 23 5 0 981.17 1002.80 50.69 o 25 5 0 264.95 343.18 44.54 o 27 5 0 145.10 130.53 47.14 o 0 6 0 2927.42 2650.36 104.67 o 2 6 0 1956.82 1748.23 78.44 o 4 6 0 90.05 74.40 22.82 o 6 6 0 7307.28 7510.18 162.70 o 8 6 0 599.50 688.40 29.86 o 10 6 0 1492.07 1578.57 44.88 o 12 6 0 502.03 501.53 33.06 o 14 6 0 3166.13 3358.95 92.97 o 16 6 0 2126.48 2190.43 91.23 o 18 6 0 30.56 42.39 33.97 o 20 6 0 0.07 9.93 34.30 o 22 6 0 1.98 60.97 36.03 o 24 6 0 1027.25 1065.28 54.29 o 26 6 0 112.35 107.46 43.76 o 1 7 0 3997.59 4629.82 55.20 o 3 7 0 1140.94 1153.40 53.46 o 5 7 0 36.16 49.80 23.67 o 7 7 0 2047.65 2064.91 51.13 o 9 7 0 3.18 50.02 31.96 o 11 7 0 380.36 416.00 32.35 o 13 7 0 4846.73 4943.71 113.89 o 15 7 0 1559.42 1479.58 48.72 o 17 7 0 2682.96 2558.00 95.88 o 19 7 0 96.93 79.03 37.20 o 21 7 0 480.66 505.27 44.21 o 23 7 0 83.00 79.24 41.72 o 25 7 0 194.84 226.07 55.78 o 0 8 0 335.01 380.03 60.39 o 2 8 0 1465.78 1468.12 53.46 o 4 8 0 4274.30 4179.27 134.39 o 6 8 0 5232.31 4970.38 131.32 o 8 8 0 2881.34 2934.11 130.16 o 10 8 0 20.61 -6.97 31.53 o 12 8 0 3599.86 3502.57 63.33 o 14 8 0 14190.85 13417.15 336.44 o 16 8 0 88.41 83.09 37.26 o 18 8 0 1295.58 1270.99 73.79 o 20 8 0 283.79 212.77 42.45 o 22 8 0 0.07 -21.16 37.91 o 24 8 0 31.07 147.59 41.24 o 1 9 0 3.48 35.83 26.99 o 3 9 0 2411.25 2400.11 49.28 o 5 9 0 188.11 156.52 32.28 o 7 9 0 535.55 505.11 50.55 o 9 9 0 389.96 432.06 37.63 o 11 9 0 415.51 407.04 38.87 o 13 9 0 98.47 186.18 36.15 o 15 9 0 375.99 379.85 41.59 o 17 9 0 618.29 608.67 45.63 o 19 9 0 56.94 78.11 38.02 o 21 9 0 155.41 20.86 44.54 o 23 9 0 328.78 255.22 51.83 o 0 10 0 1094.98 1066.82 84.54 o 2 10 0 8096.33 8170.28 122.40 o 4 10 0 1170.78 1148.97 90.58 o 6 10 0 136.78 87.79 43.51 o 8 10 0 437.17 384.45 47.40 o 10 10 0 23.04 -7.30 54.35 o 12 10 0 2025.28 1983.83 130.84 o 14 10 0 9.63 64.66 45.37 o 16 10 0 3243.98 3576.58 105.21 o 18 10 0 1268.27 1278.82 84.54 o 20 10 0 286.69 304.70 60.76 o 22 10 0 536.17 667.83 75.07 o 1 11 0 1042.03 956.37 98.63 o 3 11 0 657.66 806.80 78.50 o 5 11 0 26.13 83.71 41.20 o 7 11 0 2154.71 2064.61 82.53 o 9 11 0 850.00 797.55 63.62 o 11 11 0 1210.86 1412.67 69.35 o 13 11 0 32.96 22.81 50.30 o 15 11 0 783.35 649.95 66.85 o 17 11 0 6.36 -7.31 53.19 o 19 11 0 168.68 290.42 61.85 o 21 11 0 26.88 61.98 59.97 o 0 12 0 3557.40 2874.36 124.80 o 2 12 0 45.00 -9.56 45.28 o 4 12 0 151.58 142.91 48.39 o 6 12 0 224.22 114.14 48.14 o 8 12 0 116.03 70.16 48.31 o 10 12 0 139.03 119.18 53.19 o 12 12 0 100.98 187.35 55.02 o 14 12 0 517.23 696.87 64.73 o 16 12 0 35.34 50.47 57.06 o 18 12 0 2.73 -25.16 56.08 o 1 13 0 466.18 371.16 58.30 o 3 13 0 1.78 36.23 48.39 o 5 13 0 318.28 262.41 59.58 o 7 13 0 21.80 -7.12 55.02 o 9 13 0 692.02 791.17 68.14 o 11 13 0 323.57 290.57 154.99 o 13 13 0 84.29 161.72 57.06 o 15 13 0 808.45 963.06 73.36 o 0 14 0 17.99 68.44 72.46 o 2 14 0 23.62 12.88 49.75 o 4 14 0 43.37 123.82 52.60 o 6 14 0 315.25 329.85 82.53 o 8 14 0 200.36 299.04 66.42 o 10 14 0 2.33 -21.64 150.96 o 12 14 0 39.09 24.15 58.97 o 1 15 0 30.30 0.00 56.93 o 3 15 0 45.66 98.68 58.30 o 5 15 0 0.93 -22.43 59.58 o -29 1 1 503.12 440.15 76.86 o -27 1 1 139.76 197.26 68.32 o -25 1 1 564.48 495.86 159.02 o -23 1 1 808.53 725.43 68.32 o -21 1 1 611.29 436.70 62.43 o -19 1 1 3.25 68.78 49.75 o -17 1 1 488.91 465.68 51.24 o -15 1 1 797.42 690.03 49.75 o -13 1 1 101.89 142.40 38.35 o -11 1 1 6883.06 6849.62 163.04 o -9 1 1 4781.56 4596.31 116.75 o -7 1 1 66660.91 59896.48 639.06 o -5 1 1 77958.60 72315.85 604.78 o -3 1 1 9836.13 9217.54 227.45 o -1 1 1 49346.58 43229.33 2397.31 o 1 1 1 10929.76 10650.84 173.11 o 3 1 1 5275.00 5289.74 144.93 o 5 1 1 3264.03 3370.34 52.33 o 7 1 1 31.28 20.67 22.14 o 9 1 1 1167.75 1149.86 35.50 o 11 1 1 84.39 48.31 29.79 o 13 1 1 456.72 556.60 37.01 o 15 1 1 157.48 184.52 35.50 o 17 1 1 140.13 189.21 39.55 o 19 1 1 288.34 205.29 46.90 o 21 1 1 391.29 421.27 76.49 o 23 1 1 446.25 593.42 82.53 o 25 1 1 1589.49 1757.34 82.55 o 27 1 1 400.91 384.99 66.85 o 29 1 1 0.01 -38.24 86.55 o -30 2 1 549.83 594.17 81.09 o -28 2 1 0.50 -32.71 84.54 o -26 2 1 2.38 -2.45 58.30 o -24 2 1 238.25 169.64 61.15 o -22 2 1 506.92 484.64 80.51 o -20 2 1 1077.28 953.51 94.60 o -18 2 1 7008.63 6516.39 111.02 o -16 2 1 2019.93 1883.27 64.00 o -14 2 1 3446.50 3295.49 71.17 o -12 2 1 251.31 284.14 38.35 o -10 2 1 4837.74 4587.31 68.32 o -8 2 1 2771.02 2850.23 50.32 o -6 2 1 13138.38 12451.75 229.47 o -4 2 1 1964.57 1713.80 38.24 o -2 2 1 498.73 419.28 21.21 o 0 2 1 3210.77 3239.28 167.07 o 2 2 1 94174.39 85999.23 3778.13 o 4 2 1 1863.98 2015.30 94.60 o 6 2 1 578.28 557.70 26.93 o 8 2 1 18048.13 17861.82 175.12 o 10 2 1 2788.41 2800.63 52.60 o 12 2 1 7.52 40.99 30.93 o 14 2 1 204.17 240.65 34.82 o 16 2 1 2621.24 2966.50 108.69 o 18 2 1 2235.53 2264.06 108.69 o 20 2 1 40.72 141.35 112.72 o 22 2 1 590.88 454.12 60.39 o 24 2 1 358.58 311.37 72.46 o 26 2 1 115.00 63.69 55.45 o 28 2 1 1148.58 1148.43 82.40 o -29 3 1 1427.29 1436.72 92.48 o -27 3 1 8.20 56.36 62.63 o -25 3 1 0.51 -3.53 58.30 o -23 3 1 1.28 -48.81 56.72 o -21 3 1 678.55 532.21 64.00 o -19 3 1 381.30 343.96 56.93 o -17 3 1 26.72 -28.18 48.39 o -15 3 1 2156.36 2176.51 68.14 o -13 3 1 22.88 -59.34 82.53 o -11 3 1 877.88 807.76 42.70 o -9 3 1 3760.42 3386.82 132.85 o -7 3 1 8051.47 7381.25 74.01 o -5 3 1 24.07 -18.12 25.62 o -3 3 1 639.62 549.73 26.93 o -1 3 1 21721.34 21612.89 1316.41 o 1 3 1 3440.00 3229.28 223.43 o 3 3 1 7574.93 7812.56 382.44 o 5 3 1 4895.82 5096.55 175.12 o 7 3 1 99.06 101.44 23.09 o 9 3 1 50.29 48.88 28.99 o 11 3 1 1486.55 1588.58 50.32 o 13 3 1 12074.90 12826.78 334.13 o 15 3 1 3148.93 3180.17 72.55 o 17 3 1 747.05 801.12 52.60 o 19 3 1 99.62 41.36 122.78 o 21 3 1 43.66 -28.89 90.58 o 23 3 1 10.32 1.84 64.41 o 25 3 1 2.80 -34.38 80.51 o 27 3 1 10.61 -13.52 56.36 o 29 3 1 9.96 18.90 65.29 o -28 4 1 426.29 381.29 114.73 o -26 4 1 36.76 127.80 161.03 o -24 4 1 68.92 108.23 106.68 o -22 4 1 489.02 488.54 64.00 o -20 4 1 240.45 233.54 55.02 o -18 4 1 208.24 228.78 52.60 o -16 4 1 481.90 635.78 54.35 o -14 4 1 2740.78 2894.49 72.55 o -12 4 1 71.71 150.96 39.85 o -10 4 1 16.41 36.23 34.16 o -8 4 1 4.20 26.17 34.16 o -6 4 1 9560.27 9183.68 96.62 o -4 4 1 900.78 953.09 62.40 o -2 4 1 6071.53 6359.89 372.38 o 0 4 1 3501.19 3286.56 195.25 o 2 4 1 33234.88 33768.60 1835.73 o 4 4 1 9414.93 8862.91 271.74 o 6 4 1 2703.76 2668.26 98.63 o 8 4 1 1093.60 1200.27 41.20 o 10 4 1 729.86 718.59 48.31 o 12 4 1 884.15 796.10 42.42 o 14 4 1 4.63 10.57 33.80 o 16 4 1 1807.67 1981.34 66.85 o 18 4 1 931.37 1009.08 68.44 o 20 4 1 16.16 72.71 44.49 o 22 4 1 266.43 258.96 51.00 o 24 4 1 408.36 542.36 118.76 o 26 4 1 432.95 367.03 66.85 o 28 4 1 558.16 617.19 73.85 o -27 5 1 117.49 270.99 74.48 o -25 5 1 15.14 19.01 61.15 o -23 5 1 361.91 398.91 62.63 o -21 5 1 1135.75 984.00 80.51 o -19 5 1 77.71 169.06 86.55 o -17 5 1 59.20 62.40 70.45 o -15 5 1 816.96 735.08 68.44 o -13 5 1 12.42 34.22 42.70 o -11 5 1 2516.38 2536.61 65.47 o -9 5 1 341.09 350.84 39.85 o -7 5 1 1531.13 1621.86 94.60 o -5 5 1 1241.66 1255.18 45.55 o -3 5 1 3193.34 3261.57 94.60 o -1 5 1 11536.00 11781.39 646.13 o 1 5 1 15742.94 15455.66 883.65 o 3 5 1 119.70 144.58 28.99 o 5 5 1 127.03 142.66 29.79 o 7 5 1 33.88 48.31 50.32 o 9 5 1 431.63 470.14 35.71 o 11 5 1 545.92 531.33 39.55 o 13 5 1 827.94 970.20 48.14 o 15 5 1 1325.54 1396.37 140.90 o 17 5 1 1136.99 1168.03 59.58 o 19 5 1 2017.02 2134.50 75.07 o 21 5 1 103.48 29.33 78.50 o 23 5 1 218.48 373.14 88.57 o 25 5 1 0.26 70.85 49.27 o 27 5 1 1425.87 1615.52 93.81 o -26 6 1 639.31 781.53 75.39 o -24 6 1 1347.37 1506.31 82.55 o -22 6 1 140.00 143.42 90.58 o -20 6 1 39.70 -7.33 106.68 o -18 6 1 372.78 299.34 56.72 o -16 6 1 883.96 805.87 62.63 o -14 6 1 383.02 384.38 102.66 o -12 6 1 184.06 80.51 72.46 o -10 6 1 11.80 -39.85 39.85 o -8 6 1 38.70 14.09 38.24 o -6 6 1 8015.94 8082.75 350.24 o -4 6 1 9590.00 10155.05 464.97 o -2 6 1 1395.49 1328.62 46.90 o 0 6 1 17046.22 18257.06 1046.69 o 2 6 1 17734.11 18613.81 1082.92 o 4 6 1 81.26 105.71 64.41 o 6 6 1 5826.74 6162.76 287.84 o 8 6 1 793.85 916.86 42.42 o 10 6 1 1094.21 971.98 48.14 o 12 6 1 26.17 -4.49 35.71 o 14 6 1 0.04 13.15 41.57 o 16 6 1 2123.08 2076.53 152.98 o 18 6 1 630.35 575.81 55.02 o 20 6 1 35.44 112.72 42.42 o 22 6 1 212.90 350.06 108.69 o 24 6 1 7.34 -15.04 56.36 o 26 6 1 5.86 12.08 55.02 o -27 7 1 221.53 318.03 108.69 o -25 7 1 197.52 237.34 70.45 o -23 7 1 1.54 30.80 61.15 o -21 7 1 2006.94 1933.14 114.73 o -19 7 1 3162.37 3170.39 114.73 o -17 7 1 0.31 36.90 51.00 o -15 7 1 74.00 76.49 51.24 o -13 7 1 96.46 128.03 84.54 o -11 7 1 287.93 335.80 62.40 o -9 7 1 1194.45 1229.93 55.45 o -7 7 1 12.57 -24.30 58.37 o -5 7 1 199.78 254.77 38.35 o -3 7 1 3739.44 3998.98 219.40 o -1 7 1 322.48 334.24 52.33 o 1 7 1 305.10 213.87 32.76 o 3 7 1 1821.78 1923.52 165.05 o 5 7 1 4799.22 4815.82 78.24 o 7 7 1 3654.40 3773.97 324.07 o 9 7 1 1597.70 1714.39 106.68 o 11 7 1 1366.62 1260.12 108.69 o 13 7 1 8313.13 8472.58 119.56 o 15 7 1 125.33 146.87 43.51 o 17 7 1 1257.22 1184.51 201.29 o 19 7 1 249.25 197.57 55.02 o 21 7 1 221.08 142.46 110.71 o 23 7 1 162.41 210.42 58.30 o 25 7 1 87.41 155.19 56.72 o -24 8 1 12.27 -39.42 68.14 o -22 8 1 1077.77 726.49 83.94 o -20 8 1 738.47 803.98 71.17 o -18 8 1 888.87 987.10 197.26 o -16 8 1 2718.39 2740.70 189.21 o -14 8 1 15314.82 14817.15 408.61 o -12 8 1 2922.76 3041.74 114.73 o -10 8 1 541.26 627.09 56.93 o -8 8 1 4218.24 4229.02 88.25 o -6 8 1 64.27 130.49 39.55 o -4 8 1 7.09 -2.79 36.68 o -2 8 1 538.12 470.69 44.05 o 0 8 1 336.92 177.59 60.39 o 2 8 1 3058.90 3005.29 255.63 o 4 8 1 1773.43 1654.94 108.69 o 6 8 1 658.53 723.97 104.67 o 8 8 1 255.59 266.15 43.51 o 10 8 1 101.97 54.75 108.69 o 12 8 1 1297.52 1282.38 88.57 o 14 8 1 923.98 782.08 84.54 o 16 8 1 945.13 967.91 60.76 o 18 8 1 675.07 694.58 60.76 o 20 8 1 179.07 135.39 53.86 o 22 8 1 659.75 764.85 64.73 o 24 8 1 18.16 -57.89 57.89 o -23 9 1 177.53 156.84 90.58 o -21 9 1 40.16 89.97 106.68 o -19 9 1 371.24 444.99 122.78 o -17 9 1 2159.67 2246.34 136.87 o -15 9 1 1301.29 1220.21 71.17 o -13 9 1 117.02 114.73 54.09 o -11 9 1 300.73 283.61 80.51 o -9 9 1 1784.20 1814.82 94.60 o -7 9 1 552.29 498.56 60.39 o -5 9 1 1151.40 995.40 56.93 o -3 9 1 1162.70 1042.11 58.30 o -1 9 1 280.19 365.09 88.57 o 1 9 1 267.42 210.65 45.28 o 3 9 1 368.40 465.68 90.58 o 5 9 1 813.10 755.16 53.86 o 7 9 1 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