#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/92/2009281.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_2009281_Fobs loop_ _publ_author_name 'Hubin, T. J.' 'Alcock, N. W.' 'Busch, D. H.' _publ_section_title ; A cyclam-like macrocycle side-bridged by a propyl chain ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2188 _journal_page_last 2190 _journal_volume 55 _journal_year 1999 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 69.839 _cell_angle_beta 77.083 _cell_angle_gamma 87.933 _cell_length_a 8.8253 _cell_length_b 11.5326 _cell_length_c 14.3441 _exptl_crystal_F_000 538.00 _reflns_d_resolution_high 0.8570 _[local]_cod_data_source_file ha1266sup2.hkl _[local]_cod_data_source_block timtri #BEGIN Tags that were not found in dictionaries: _shelx_title ' timtri in P-1 from P1 from P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 192.88 _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' 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 21482.47 17109.00 229.34 o 2 0 0 3363.17 4194.00 83.06 o 3 0 0 5130.77 4928.48 119.02 o 4 0 0 5026.81 4978.79 128.22 o 5 0 0 1387.57 1479.49 62.30 o 6 0 0 51.15 38.74 23.55 o 7 0 0 22.44 66.34 34.84 o 8 0 0 112.72 98.95 30.66 o 9 0 0 102.87 93.51 38.60 o 10 0 0 2.81 12.54 32.47 o -10 1 0 7.64 19.23 37.07 o -9 1 0 1.29 12.40 26.90 o -8 1 0 38.91 63.27 36.65 o -7 1 0 332.05 375.73 44.60 o -6 1 0 527.68 527.22 43.48 o -5 1 0 2.48 10.31 15.89 o -4 1 0 355.55 380.60 32.33 o -3 1 0 664.33 788.11 38.05 o -2 1 0 264.49 398.02 25.09 o -1 1 0 3357.10 2382.15 57.70 o 3 1 0 1221.06 1391.67 35.38 o 4 1 0 0.80 3.17 10.65 o 5 1 0 97.09 97.40 16.60 o 6 1 0 2476.40 2386.34 89.05 o 7 1 0 293.95 237.48 35.26 o 8 1 0 0.03 -35.96 26.76 o 9 1 0 0.37 22.44 32.33 o -9 2 0 52.27 53.79 38.05 o -8 2 0 27.84 -1.11 27.73 o -7 2 0 546.84 442.90 44.60 o -6 2 0 308.20 278.87 33.17 o -5 2 0 494.38 504.36 38.74 o -4 2 0 894.28 648.18 38.46 o -3 2 0 2438.90 2951.18 84.18 o -2 2 0 6844.40 7783.08 170.02 o -1 2 0 1282.00 1152.42 24.93 o 0 2 0 8771.35 8148.26 195.53 o 1 2 0 6749.07 7887.48 113.12 o 2 2 0 5364.43 5260.21 66.97 o 3 2 0 318.02 316.77 15.59 o 4 2 0 1131.73 1260.86 60.34 o 5 2 0 351.78 335.50 23.64 o 6 2 0 795.21 794.14 93.30 o 7 2 0 765.34 759.67 54.63 o 8 2 0 195.66 111.35 29.13 o 9 2 0 0.77 -3.48 31.22 o -9 3 0 96.97 39.72 34.00 o -8 3 0 59.35 41.11 29.13 o -7 3 0 1.00 29.82 23.69 o -6 3 0 155.73 158.18 29.27 o -5 3 0 1881.89 1881.98 73.44 o -4 3 0 774.17 730.27 44.46 o -3 3 0 106.71 168.77 23.27 o -2 3 0 3805.65 3293.99 146.54 o -1 3 0 22805.03 20925.46 282.89 o 0 3 0 26024.73 27664.51 369.84 o 1 3 0 9037.15 9185.94 132.53 o 2 3 0 6335.91 6535.05 81.96 o 3 3 0 6269.97 6731.74 86.08 o 4 3 0 3186.77 3755.83 74.29 o 5 3 0 243.19 187.82 22.56 o 6 3 0 1399.53 1490.50 49.17 o 7 3 0 419.05 451.48 32.33 o 8 3 0 241.31 276.08 44.18 o 9 3 0 120.54 83.48 33.17 o -9 4 0 81.07 16.31 31.36 o -8 4 0 181.92 226.89 42.37 o -7 4 0 299.10 399.56 49.20 o -6 4 0 4.31 31.22 23.97 o -5 4 0 46.00 10.17 17.00 o -4 4 0 25.14 19.09 20.63 o -3 4 0 564.18 589.78 29.89 o -2 4 0 1835.89 1539.25 58.88 o -1 4 0 83.07 107.73 11.71 o 0 4 0 126.79 151.71 18.54 o 1 4 0 2695.14 2761.54 51.12 o 2 4 0 262.79 306.13 17.52 o 3 4 0 115.81 132.84 9.54 o 4 4 0 52.36 52.50 12.78 o 5 4 0 79.67 97.58 18.05 o 6 4 0 15.08 26.19 18.17 o 7 4 0 40.03 23.42 41.53 o 8 4 0 76.55 76.17 24.82 o 9 4 0 48.54 37.91 33.73 o -9 5 0 16.83 29.27 37.49 o -8 5 0 48.30 41.67 35.12 o -7 5 0 447.66 400.67 52.96 o -6 5 0 49.05 76.79 27.45 o -5 5 0 167.88 136.85 20.98 o -4 5 0 1464.20 1516.74 75.67 o -3 5 0 3269.64 3536.47 67.62 o -2 5 0 1192.04 1121.61 31.19 o -1 5 0 2611.07 2650.38 51.04 o 0 5 0 2254.86 2383.85 47.13 o 1 5 0 4100.02 4353.79 74.79 o 2 5 0 2595.82 2598.04 75.05 o 3 5 0 226.76 189.02 18.16 o 4 5 0 671.52 624.66 27.78 o 5 5 0 1212.39 1317.96 63.48 o 6 5 0 588.20 572.17 33.31 o 7 5 0 27.80 27.46 19.58 o 8 5 0 33.61 60.10 21.83 o 9 5 0 36.52 27.85 23.52 o -9 6 0 4.47 11.29 34.70 o -8 6 0 0.42 8.64 30.10 o -7 6 0 28.88 47.40 22.73 o -6 6 0 547.36 693.93 34.06 o -5 6 0 465.28 468.20 29.35 o -4 6 0 181.91 234.49 20.53 o -3 6 0 581.84 614.53 26.63 o -2 6 0 2085.20 1779.74 42.67 o -1 6 0 8180.48 7619.05 119.19 o 0 6 0 2218.08 2217.84 48.21 o 1 6 0 1608.75 1592.01 40.05 o 2 6 0 3146.93 3176.61 64.17 o 3 6 0 2777.46 2985.95 64.24 o 4 6 0 713.95 746.76 34.59 o 5 6 0 125.20 162.50 18.69 o 6 6 0 155.63 150.93 22.26 o 7 6 0 379.92 346.27 33.16 o 8 6 0 178.69 172.62 33.34 o -8 7 0 5.74 -11.99 24.67 o -7 7 0 24.15 77.28 23.83 o -6 7 0 39.80 13.21 15.03 o -5 7 0 112.84 106.31 18.69 o -4 7 0 111.44 135.05 19.16 o -3 7 0 9.59 22.24 13.89 o -2 7 0 44.68 16.58 12.72 o -1 7 0 104.44 94.50 13.49 o 0 7 0 95.43 81.11 13.06 o 1 7 0 560.94 532.18 25.38 o 2 7 0 1.66 2.74 13.42 o 3 7 0 173.02 137.14 20.29 o 4 7 0 0.14 54.25 28.22 o 5 7 0 32.15 50.12 19.90 o 6 7 0 100.86 79.74 22.78 o 7 7 0 39.72 56.13 28.22 o 8 7 0 0.11 -6.27 21.39 o -8 8 0 3.72 -10.76 22.12 o -7 8 0 41.87 59.17 24.35 o -6 8 0 139.26 123.66 21.48 o -5 8 0 208.05 206.93 29.55 o -4 8 0 544.32 548.24 41.18 o -3 8 0 1137.66 1187.43 39.93 o -2 8 0 1122.53 1097.98 36.51 o -1 8 0 3165.08 2944.15 62.02 o 0 8 0 2361.03 2630.81 59.38 o 1 8 0 1740.50 1726.03 46.20 o 2 8 0 312.55 284.96 37.49 o 3 8 0 597.36 578.25 32.02 o 4 8 0 698.15 702.88 33.17 o 5 8 0 323.01 303.23 25.57 o 6 8 0 43.47 94.38 24.52 o 7 8 0 0.10 22.93 20.55 o -7 9 0 224.00 295.42 32.65 o -6 9 0 346.10 447.89 32.47 o -5 9 0 9.82 -9.73 16.22 o -4 9 0 0.93 13.65 15.00 o -3 9 0 342.13 359.66 25.37 o -2 9 0 786.33 782.35 30.91 o -1 9 0 304.12 234.94 21.36 o 0 9 0 612.34 678.70 30.56 o 1 9 0 875.57 836.77 33.45 o 2 9 0 1733.25 1710.14 50.75 o 3 9 0 1145.39 1350.61 47.41 o 4 9 0 12.61 32.35 17.78 o 5 9 0 261.06 360.54 44.74 o 6 9 0 272.53 259.08 42.09 o -6 10 0 90.98 90.73 31.22 o -5 10 0 46.83 37.77 26.62 o -4 10 0 199.85 253.64 41.53 o -3 10 0 0.11 -29.82 21.46 o -2 10 0 277.25 258.38 34.70 o -1 10 0 3.39 -14.22 19.51 o 0 10 0 223.45 188.42 32.89 o 1 10 0 58.03 106.06 31.91 o 2 10 0 50.97 49.47 31.91 o 3 10 0 140.36 71.22 32.19 o 4 10 0 14.06 -8.36 28.29 o 5 10 0 1.51 3.76 30.24 o -5 11 0 139.66 113.44 39.58 o -4 11 0 278.15 322.49 42.92 o -3 11 0 149.75 122.08 33.73 o -2 11 0 269.87 327.09 43.20 o -1 11 0 466.37 504.36 50.59 o 0 11 0 1395.79 1361.87 73.17 o 1 11 0 332.62 412.52 52.54 o 2 11 0 30.40 21.46 29.68 o 3 11 0 320.08 366.25 53.66 o 4 11 0 455.65 479.83 56.30 o -3 12 0 248.29 247.51 36.93 o -2 12 0 114.93 151.21 33.31 o -1 12 0 62.32 32.47 31.08 o 0 12 0 74.67 86.27 32.61 o 1 12 0 209.21 300.05 41.67 o 2 12 0 613.18 581.43 46.69 o -1 -12 1 400.66 455.86 50.59 o 0 -12 1 398.46 427.57 49.75 o 1 -12 1 332.10 357.75 44.46 o 2 -12 1 66.78 72.89 29.68 o -3 -11 1 4.51 -32.61 29.13 o -2 -11 1 451.34 394.12 52.40 o -1 -11 1 243.37 217.69 42.92 o 0 -11 1 2.90 -14.22 26.06 o 1 -11 1 36.02 49.75 35.82 o 2 -11 1 70.80 51.43 30.94 o 3 -11 1 115.43 92.12 34.56 o 4 -11 1 0.02 48.36 36.10 o 5 -11 1 53.41 47.80 34.42 o -5 -10 1 3.93 -13.52 32.61 o -4 -10 1 43.38 74.70 38.33 o -3 -10 1 233.82 298.52 47.38 o -2 -10 1 311.35 331.97 45.15 o -1 -10 1 545.04 538.64 49.06 o 0 -10 1 91.35 102.99 29.96 o 1 -10 1 1019.21 889.14 53.38 o 2 -10 1 1087.48 1044.81 58.95 o 3 -10 1 423.02 394.96 40.69 o 4 -10 1 29.12 32.33 26.90 o 5 -10 1 47.10 26.20 24.53 o 6 -10 1 166.64 201.24 44.46 o -6 -9 1 44.19 32.33 34.84 o -5 -9 1 597.22 574.60 56.58 o -4 -9 1 696.18 630.62 56.86 o -3 -9 1 107.71 91.28 33.17 o -2 -9 1 674.00 641.08 50.17 o -1 -9 1 1626.56 1627.78 71.35 o 0 -9 1 1480.21 1465.97 67.73 o 1 -9 1 208.76 184.66 34.28 o 2 -9 1 9.64 -5.85 21.46 o 3 -9 1 632.31 623.10 44.04 o 4 -9 1 913.96 860.57 52.68 o 5 -9 1 530.41 554.81 48.92 o 7 -9 1 112.57 148.14 40.42 o -7 -8 1 1.07 2.65 33.03 o -6 -8 1 7.35 2.79 26.06 o -5 -8 1 245.22 287.23 42.51 o -4 -8 1 129.94 131.63 22.19 o -3 -8 1 186.89 122.57 20.62 o -2 -8 1 635.20 558.62 34.77 o -1 -8 1 17.68 35.41 15.41 o 0 -8 1 9.83 9.51 13.31 o 1 -8 1 71.77 72.31 13.98 o 2 -8 1 440.64 470.48 25.35 o 3 -8 1 189.57 171.67 18.73 o 4 -8 1 147.77 150.03 20.43 o 5 -8 1 14.84 6.42 15.58 o 6 -8 1 67.34 42.35 22.70 o 7 -8 1 37.52 12.35 27.04 o -7 -7 1 129.90 138.43 24.67 o -6 -7 1 333.99 355.19 30.09 o -5 -7 1 114.02 143.28 22.92 o -4 -7 1 336.66 376.47 30.10 o -3 -7 1 1154.94 1231.11 41.65 o -2 -7 1 1839.22 1845.62 47.10 o -1 -7 1 1584.61 1616.18 43.47 o 0 -7 1 1383.10 1407.36 38.00 o 1 -7 1 1916.17 1958.38 46.33 o 2 -7 1 2247.72 2000.54 47.75 o 3 -7 1 881.87 957.03 34.30 o 4 -7 1 45.56 36.12 14.95 o 5 -7 1 579.14 641.47 38.12 o 6 -7 1 184.88 213.77 25.50 o 7 -7 1 44.61 64.22 20.29 o 8 -7 1 3.96 32.63 21.46 o -8 -6 1 9.56 5.93 21.25 o -7 -6 1 0.10 -7.87 18.82 o -6 -6 1 81.58 107.70 34.21 o -5 -6 1 361.56 335.10 26.90 o -4 -6 1 482.67 470.31 28.72 o -3 -6 1 449.60 459.34 39.16 o -2 -6 1 2017.94 1971.70 47.31 o -1 -6 1 3502.47 3540.02 67.17 o 0 -6 1 2799.73 2787.65 55.85 o 1 -6 1 799.47 761.55 25.52 o 2 -6 1 883.35 840.15 28.78 o 3 -6 1 1338.36 1368.51 62.23 o 4 -6 1 1015.79 912.18 33.38 o 5 -6 1 362.26 300.61 24.93 o 6 -6 1 117.36 120.73 22.18 o 7 -6 1 74.31 41.66 26.06 o 8 -6 1 0.31 13.19 21.66 o 9 -6 1 2.76 -1.61 25.29 o -8 -5 1 41.98 29.42 22.64 o -7 -5 1 52.64 49.95 21.37 o -6 -5 1 665.37 601.80 32.35 o -5 -5 1 705.26 740.36 35.13 o -4 -5 1 96.45 159.24 15.93 o -3 -5 1 50.58 48.20 14.36 o -2 -5 1 175.48 187.08 19.02 o -1 -5 1 268.17 263.12 21.18 o 0 -5 1 631.52 600.74 21.91 o 1 -5 1 116.76 87.58 11.40 o 2 -5 1 24.21 5.54 8.60 o 3 -5 1 763.36 774.79 27.42 o 4 -5 1 234.51 275.71 20.40 o 5 -5 1 32.26 35.78 13.81 o 7 -5 1 18.24 7.53 31.50 o 8 -5 1 26.72 -15.05 25.78 o 9 -5 1 3.91 -39.86 31.91 o -9 -4 1 0.33 0.74 23.48 o -8 -4 1 21.04 21.08 18.76 o -7 -4 1 491.59 469.42 32.86 o -6 -4 1 79.38 44.78 18.99 o -5 -4 1 50.29 34.15 17.36 o -4 -4 1 2134.51 2418.31 57.10 o -3 -4 1 1958.02 1766.88 32.65 o -2 -4 1 2152.74 2074.78 43.60 o -1 -4 1 929.13 906.00 25.86 o 0 -4 1 7840.53 8073.51 119.09 o 1 -4 1 4251.60 4266.22 69.96 o 2 -4 1 5417.70 4799.03 96.86 o 3 -4 1 2056.06 2200.40 48.15 o 4 -4 1 1713.89 1699.99 46.09 o 5 -4 1 1347.51 1455.24 65.36 o 6 -4 1 444.27 471.89 49.06 o 7 -4 1 12.67 24.81 30.10 o 9 -4 1 69.30 45.57 38.46 o -9 -3 1 4.98 35.40 45.99 o -8 -3 1 44.63 59.71 20.58 o -7 -3 1 1.30 13.40 17.14 o -6 -3 1 1.04 13.11 13.89 o -5 -3 1 406.44 417.71 25.51 o -4 -3 1 19.85 39.56 14.84 o -3 -3 1 577.60 426.31 14.01 o -2 -3 1 3644.03 4036.97 55.74 o -1 -3 1 4148.39 4779.10 75.71 o 0 -3 1 725.27 723.70 20.43 o 1 -3 1 10.78 14.58 7.43 o 2 -3 1 2403.79 2352.03 45.53 o 3 -3 1 1886.72 2517.76 75.81 o 4 -3 1 524.30 398.16 32.47 o 5 -3 1 3.99 19.23 19.65 o 6 -3 1 362.03 268.00 38.33 o 7 -3 1 133.14 123.76 40.28 o 8 -3 1 3.16 48.36 26.48 o 9 -3 1 0.21 -11.43 27.59 o -9 -2 1 0.27 -8.64 27.73 o -8 -2 1 34.73 39.02 34.56 o -7 -2 1 0.45 19.36 17.90 o -6 -2 1 153.55 143.62 20.95 o -5 -2 1 376.22 393.25 23.98 o -4 -2 1 421.90 378.14 22.10 o -3 -2 1 53.58 82.12 10.02 o -2 -2 1 741.27 947.35 20.01 o -1 -2 1 15.15 13.86 7.97 o 1 -2 1 42.14 10.82 8.64 o 2 -2 1 5793.15 5927.30 131.70 o 3 -2 1 3240.15 3069.22 83.90 o 4 -2 1 388.39 398.58 35.40 o 5 -2 1 8.11 -12.68 16.44 o 6 -2 1 129.20 132.40 34.98 o 7 -2 1 288.87 394.26 43.20 o 8 -2 1 70.88 31.64 26.62 o 9 -2 1 27.55 7.39 30.24 o 10 -2 1 17.83 39.72 42.51 o -9 -1 1 9.11 -13.10 28.01 o -8 -1 1 423.30 446.52 46.27 o -7 -1 1 688.54 578.08 54.21 o -6 -1 1 450.39 397.63 36.86 o -5 -1 1 623.66 675.81 30.25 o -4 -1 1 2198.59 2139.27 49.17 o -3 -1 1 1294.10 1413.66 57.17 o -2 -1 1 1082.14 1361.25 24.76 o -1 -1 1 4113.27 2891.52 38.82 o 2 -1 1 18654.55 20557.35 404.85 o 3 -1 1 1104.65 939.18 40.14 o 4 -1 1 3428.33 3323.28 94.21 o 5 -1 1 1204.48 1232.82 59.23 o 6 -1 1 278.82 271.62 38.33 o 7 -1 1 31.81 -12.96 19.79 o 8 -1 1 49.04 22.30 29.82 o 9 -1 1 154.94 122.22 38.74 o -9 0 1 12.80 -12.82 26.34 o -8 0 1 10.23 18.40 29.41 o -7 0 1 32.82 77.21 27.87 o -6 0 1 63.73 76.37 26.62 o -5 0 1 24.98 8.36 23.41 o -4 0 1 247.86 230.00 18.51 o -3 0 1 2143.07 2366.47 48.59 o -2 0 1 11759.98 13164.93 153.35 o -1 0 1 2153.28 1603.34 24.20 o 1 0 1 6374.17 4029.86 86.13 o 2 0 1 31.91 115.81 17.84 o 3 0 1 63.49 14.22 14.22 o 4 0 1 87.10 88.22 19.09 o 5 0 1 30.19 23.55 18.12 o 6 0 1 12.64 5.85 21.46 o 7 0 1 72.69 127.10 30.52 o 8 0 1 37.66 9.06 30.94 o 9 0 1 22.28 95.19 34.28 o 10 0 1 21.60 63.97 43.48 o -9 1 1 18.03 -14.91 30.66 o -8 1 1 0.83 -19.93 23.83 o -7 1 1 201.29 177.41 38.05 o -6 1 1 637.93 568.89 49.75 o -5 1 1 58.40 35.54 22.86 o -4 1 1 277.49 293.92 30.66 o -3 1 1 4087.89 4504.39 113.58 o -2 1 1 5712.28 6689.77 148.14 o -1 1 1 1390.69 1110.52 24.88 o 0 1 1 1251.46 1202.38 30.38 o 2 1 1 6418.89 5614.83 85.81 o 3 1 1 906.68 1081.15 30.55 o 4 1 1 11.81 60.34 23.13 o 5 1 1 63.40 73.86 23.69 o 6 1 1 1488.38 1681.01 73.86 o 7 1 1 26.47 -8.22 24.95 o 8 1 1 4.63 31.50 24.81 o 9 1 1 130.80 175.60 44.74 o 10 1 1 20.88 39.58 35.96 o -9 2 1 50.26 66.06 29.96 o -8 2 1 206.91 225.21 44.46 o -7 2 1 220.60 231.48 45.01 o -6 2 1 219.41 253.64 40.00 o -5 2 1 2104.34 2208.65 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