#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011324.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_2011324_Fobs loop_ _publ_author_name 'Burchell, Colin J.' 'Ferguson, George' 'Lough, Alan J.' 'Glidewell, Christopher' _publ_section_title ; Threefold interweaving of (4,4) nets built from R{_10^10}(58) rings in the hydrogen-bonded adduct 1,4-diazabicyclo[2.2.2]octane--5-hydroxyisophthalic acid (1/1) ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1126 _journal_page_last 1128 _journal_volume 56 _journal_year 2000 _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 95.368 _cell_angle_gamma 90.000 _cell_length_a 17.3820 _cell_length_b 6.7257 _cell_length_c 23.9374 _exptl_crystal_F_000 1248.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file gg1007IIIsup2.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' 5OHisophth-dabco' _shelx_refln_list_code 4 _shelx_f_calc_maximum 209.92 _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 6 0 0 135.89 164.89 6.97 o 8 0 0 554.75 418.26 11.62 o 10 0 0 7636.74 8029.75 199.05 o 12 0 0 6624.44 6755.63 204.43 o 14 0 0 381.63 418.07 23.23 o 16 0 0 3717.91 3882.18 117.57 o 18 0 0 266.36 195.07 20.90 o 20 0 0 118.44 77.79 16.25 o 22 0 0 48.23 80.11 25.54 o 1 1 0 1016.18 839.26 17.48 o 3 1 0 21362.71 21418.47 388.13 o 5 1 0 16577.22 16430.40 376.25 o 7 1 0 13630.93 13802.14 243.97 o 9 1 0 11.36 9.29 3.48 o 11 1 0 1764.80 2057.32 41.87 o 13 1 0 2491.10 2502.53 83.77 o 15 1 0 909.11 870.14 25.56 o 17 1 0 1316.48 1252.61 37.18 o 19 1 0 70.94 76.62 10.45 o 21 1 0 82.81 73.14 12.77 o 0 2 0 8959.35 8767.88 241.35 o 2 2 0 3549.42 3576.49 74.83 o 4 2 0 45.60 73.14 3.48 o 6 2 0 2887.90 3170.58 59.45 o 8 2 0 7080.52 7535.09 154.52 o 10 2 0 611.13 622.64 19.75 o 12 2 0 2954.26 2997.12 80.31 o 14 2 0 696.96 689.97 24.39 o 16 2 0 0.88 3.48 8.13 o 18 2 0 104.97 143.97 12.77 o 20 2 0 2.44 9.29 11.61 o 1 3 0 5557.34 6185.34 122.86 o 3 3 0 2337.11 2577.23 54.74 o 5 3 0 4442.83 4852.05 106.22 o 7 3 0 1053.16 1055.33 24.41 o 9 3 0 28.67 19.74 5.80 o 11 3 0 523.19 545.88 20.91 o 13 3 0 557.74 491.28 23.23 o 15 3 0 2.08 3.48 9.29 o 17 3 0 36.03 39.47 12.77 o 19 3 0 115.43 85.91 17.42 o 21 3 0 63.67 134.67 24.38 o 0 4 0 11530.35 12765.77 414.95 o 2 4 0 1782.44 1798.24 43.04 o 4 4 0 1436.13 1509.10 43.02 o 6 4 0 5.18 15.09 8.13 o 8 4 0 8.94 5.80 6.97 o 10 4 0 39.70 45.28 9.29 o 12 4 0 110.84 107.98 12.77 o 14 4 0 2.92 1.16 9.29 o 16 4 0 441.37 447.08 26.71 o 18 4 0 218.74 141.65 19.74 o 1 5 0 816.90 900.37 40.66 o 3 5 0 29.89 31.35 9.29 o 5 5 0 933.66 1102.58 45.31 o 7 5 0 20.12 6.97 10.45 o 9 5 0 584.43 585.36 29.04 o 11 5 0 1668.06 1563.26 74.39 o 13 5 0 481.03 545.81 44.13 o 15 5 0 310.91 284.48 22.06 o 17 5 0 80.62 98.68 31.35 o 0 6 0 1269.87 1238.74 82.50 o 2 6 0 1748.78 1779.71 68.58 o 4 6 0 2736.88 2655.70 79.10 o 6 6 0 3357.90 3139.62 105.90 o 8 6 0 75.68 68.50 13.93 o 10 6 0 976.55 1028.07 41.82 o 12 6 0 455.60 427.34 27.87 o 14 6 0 28.94 20.90 20.90 o 16 6 0 10.56 -12.77 24.38 o 1 7 0 811.81 760.82 41.82 o 3 7 0 794.31 730.60 37.17 o 5 7 0 15.52 11.61 15.09 o 7 7 0 5.27 -4.64 13.93 o 9 7 0 33.98 20.90 16.25 o 11 7 0 6.66 4.64 23.22 o 13 7 0 0.74 24.38 33.67 o 0 8 0 281.61 347.18 40.64 o 2 8 0 0.56 -10.45 20.90 o 4 8 0 3.52 -5.80 16.25 o 6 8 0 62.82 62.69 19.74 o 8 8 0 31.06 58.05 19.74 o -21 1 1 389.04 301.91 19.74 o -19 1 1 148.63 192.73 13.93 o -17 1 1 717.89 700.39 26.71 o -15 1 1 556.92 536.58 19.74 o -13 1 1 246.36 207.85 10.45 o -11 1 1 2811.71 3000.17 61.70 o -9 1 1 7659.14 7974.93 144.10 o -7 1 1 23198.34 23354.45 464.64 o -5 1 1 24966.62 24130.93 646.14 o -3 1 1 13977.02 14414.74 267.56 o -1 1 1 152.76 188.18 4.65 o 1 1 1 1048.84 914.99 19.81 o 3 1 1 63.71 37.16 2.32 o 5 1 1 22911.64 22084.19 461.50 o 7 1 1 1395.16 1447.17 26.76 o 9 1 1 140.19 80.12 4.64 o 11 1 1 200.18 183.46 8.13 o 13 1 1 7.83 33.67 6.97 o 15 1 1 5.85 3.48 5.80 o 17 1 1 0.89 10.45 8.13 o 19 1 1 5.72 17.41 8.13 o 21 1 1 73.96 75.46 12.77 o -20 2 1 240.69 233.38 20.90 o -18 2 1 199.60 166.03 12.77 o -16 2 1 6.62 6.97 6.97 o -14 2 1 1442.33 1374.92 52.30 o -12 2 1 383.32 423.88 13.94 o -10 2 1 231.74 329.78 13.93 o -8 2 1 15.18 33.67 3.48 o -6 2 1 1389.80 1548.24 30.24 o -4 2 1 514.67 565.87 13.94 o -2 2 1 1847.01 1683.73 36.12 o 0 2 1 1519.42 1102.96 29.12 o 2 2 1 898.70 842.01 23.26 o 4 2 1 1119.47 1157.30 26.75 o 6 2 1 6346.33 6751.83 128.83 o 8 2 1 1467.38 1683.91 38.38 o 10 2 1 53.14 48.76 5.80 o 12 2 1 66.17 48.76 6.97 o 14 2 1 91.91 87.08 9.29 o 16 2 1 77.26 61.53 9.29 o 18 2 1 1.11 -10.45 15.09 o 20 2 1 214.03 170.68 19.74 o -21 3 1 58.32 95.20 20.90 o -19 3 1 224.42 238.02 23.22 o -17 3 1 493.80 526.07 27.87 o -15 3 1 74.76 143.96 15.09 o -13 3 1 25.07 31.35 9.29 o -11 3 1 807.90 839.93 29.04 o -9 3 1 242.31 215.98 13.93 o -7 3 1 4174.39 4270.52 103.79 o -5 3 1 133.90 156.75 6.97 o -3 3 1 530.82 537.90 15.10 o -1 3 1 143.49 181.14 6.97 o 1 3 1 18847.01 19060.01 420.67 o 3 3 1 320.47 325.20 10.45 o 5 3 1 7684.47 8411.49 189.81 o 7 3 1 1797.73 2114.65 51.18 o 9 3 1 1525.21 1568.37 44.18 o 11 3 1 105.67 107.98 12.77 o 13 3 1 450.87 497.05 22.07 o 15 3 1 86.91 68.50 13.93 o 17 3 1 22.19 26.70 11.61 o 19 3 1 28.23 33.67 12.77 o 21 3 1 0.08 -8.13 19.74 o -20 4 1 63.09 44.12 33.67 o -18 4 1 564.58 461.04 52.26 o -16 4 1 416.59 394.82 27.87 o -14 4 1 178.85 224.09 18.58 o -12 4 1 2.51 16.25 8.13 o -10 4 1 9.05 11.61 8.13 o -8 4 1 1086.69 1128.34 32.54 o -6 4 1 53.06 31.35 5.80 o -4 4 1 87.95 141.65 9.29 o -2 4 1 437.61 464.59 16.26 o 0 4 1 308.95 267.10 10.45 o 2 4 1 158.46 120.76 6.97 o 4 4 1 1655.90 1746.66 48.84 o 6 4 1 581.34 521.55 23.23 o 8 4 1 8.96 24.38 8.13 o 10 4 1 16.02 20.90 6.97 o 12 4 1 13.71 44.12 12.77 o 14 4 1 1.82 6.97 11.61 o 16 4 1 63.02 53.41 15.09 o 18 4 1 39.69 41.79 19.74 o -17 5 1 30.40 37.15 20.90 o -15 5 1 259.21 181.13 20.90 o -13 5 1 303.96 290.29 19.74 o -11 5 1 1278.56 1109.67 41.83 o -9 5 1 565.28 440.18 37.17 o -7 5 1 2247.99 2286.44 75.59 o -5 5 1 147.76 195.06 15.09 o -3 5 1 1421.79 1461.09 48.82 o -1 5 1 630.56 615.64 33.69 o 1 5 1 700.51 696.99 29.04 o 3 5 1 308.79 329.79 25.55 o 5 5 1 220.53 195.07 13.93 o 7 5 1 40.50 32.51 9.29 o 9 5 1 1133.79 1122.40 40.67 o 11 5 1 33.23 37.15 10.45 o 13 5 1 881.31 931.60 45.30 o 15 5 1 111.27 105.65 23.22 o 17 5 1 35.98 68.50 20.90 o -16 6 1 205.83 96.37 29.03 o -14 6 1 51.66 37.15 18.58 o -12 6 1 206.15 150.94 18.58 o -10 6 1 204.11 157.91 18.58 o -8 6 1 15.65 26.70 13.93 o -6 6 1 106.37 84.75 12.77 o -4 6 1 10.42 -3.48 11.61 o -2 6 1 1.39 10.45 11.61 o 0 6 1 15.14 12.77 10.45 o 2 6 1 1085.03 928.34 37.18 o 4 6 1 361.01 310.05 18.58 o 6 6 1 1668.60 1408.71 52.30 o 8 6 1 62.14 56.89 12.77 o 10 6 1 722.70 678.30 38.33 o 12 6 1 3.36 11.61 11.61 o 14 6 1 2.07 24.38 15.09 o 16 6 1 19.35 3.48 32.51 o -13 7 1 1.74 13.93 22.06 o -11 7 1 247.45 314.66 30.19 o -9 7 1 131.13 89.40 18.58 o -7 7 1 245.43 289.12 20.90 o -5 7 1 811.36 763.13 42.98 o -3 7 1 15.07 29.02 16.25 o -1 7 1 1726.44 1595.77 75.55 o 1 7 1 414.82 519.08 30.19 o 3 7 1 55.02 73.14 15.09 o 5 7 1 14.91 -4.64 11.61 o 7 7 1 0.82 -4.64 10.45 o 9 7 1 15.65 17.41 15.09 o 11 7 1 24.71 13.93 23.22 o 13 7 1 139.64 120.75 34.83 o -8 8 1 260.14 333.24 51.09 o -6 8 1 159.35 183.44 23.22 o -4 8 1 5.66 5.80 13.93 o -2 8 1 23.98 24.38 17.41 o 0 8 1 44.92 35.99 22.06 o 2 8 1 3.96 -16.25 16.25 o 4 8 1 226.59 163.71 23.22 o 6 8 1 5.09 10.45 23.22 o 8 8 1 22.32 31.35 23.22 o -22 0 2 528.97 462.19 37.16 o -20 0 2 62.36 56.89 12.77 o -18 0 2 479.66 452.91 30.19 o -16 0 2 1160.13 1129.38 38.34 o -14 0 2 5863.89 5804.65 201.81 o -12 0 2 1125.78 1195.88 39.51 o -10 0 2 6344.01 6425.97 157.84 o -8 0 2 855.33 1057.71 30.22 o -6 0 2 14233.48 14876.58 484.69 o -2 0 2 5895.04 5963.52 209.87 o 2 0 2 11279.79 10840.69 301.47 o 4 0 2 31206.71 30398.54 894.26 o 6 0 2 1896.35 1500.27 38.44 o 8 0 2 1779.54 1653.65 39.57 o 10 0 2 1284.38 1585.75 40.69 o 12 0 2 855.67 792.39 31.37 o 14 0 2 6555.45 6253.21 196.07 o 16 0 2 246.13 228.74 18.58 o 18 0 2 72.18 101.01 13.93 o 20 0 2 27.09 46.44 15.09 o 22 0 2 245.87 121.91 25.54 o -21 1 2 9.37 23.22 9.29 o -19 1 2 34.93 59.21 11.61 o -17 1 2 712.00 664.38 24.39 o -15 1 2 329.19 249.66 10.45 o -13 1 2 87.69 82.43 6.97 o -11 1 2 30.59 44.12 4.64 o -9 1 2 20217.79 21128.01 456.49 o -7 1 2 7554.14 7160.98 115.05 o -5 1 2 44068.06 45389.32 1845.98 o -1 1 2 17557.61 16685.42 335.06 o 1 1 2 8614.98 7996.56 158.97 o 3 1 2 24902.27 24110.05 489.45 o 5 1 2 2022.11 2035.81 32.63 o 7 1 2 1181.29 1194.31 22.10 o 9 1 2 2696.14 2624.98 48.91 o 11 1 2 516.96 541.27 15.10 o 13 1 2 4106.80 4203.25 108.34 o 15 1 2 1478.08 1528.32 40.68 o 17 1 2 22.13 19.74 8.13 o 19 1 2 215.43 231.06 16.26 o 21 1 2 10.89 20.90 9.29 o -20 2 2 91.31 80.11 13.93 o -18 2 2 171.24 131.20 10.45 o -16 2 2 927.89 986.27 33.69 o -14 2 2 3877.74 4286.26 105.96 o -12 2 2 4628.53 4730.16 129.39 o -10 2 2 12934.80 13701.25 345.74 o -8 2 2 25.97 29.02 3.48 o -6 2 2 1480.52 1654.28 31.41 o -4 2 2 47.47 60.37 3.48 o -2 2 2 533.99 512.51 11.62 o 0 2 2 1627.57 1684.36 36.11 o 2 2 2 3699.81 3678.22 76.00 o 4 2 2 3543.51 3715.55 78.23 o 6 2 2 714.09 669.35 13.94 o 8 2 2 5556.27 5992.48 122.68 o 10 2 2 1220.35 1200.69 34.87 o 12 2 2 582.37 634.19 25.55 o 14 2 2 54.08 63.85 12.77 o 16 2 2 115.34 99.85 12.77 o 18 2 2 45.08 40.63 10.45 o 20 2 2 0.45 6.97 11.61 o -21 3 2 17.45 20.90 26.70 o -19 3 2 135.13 212.47 34.83 o -17 3 2 967.41 850.33 37.17 o -15 3 2 73.43 69.66 11.61 o -13 3 2 843.46 907.28 45.31 o -11 3 2 44.19 32.51 6.97 o -9 3 2 3813.67 3972.05 103.70 o -7 3 2 162.90 207.84 10.45 o -5 3 2 5689.42 6404.51 149.62 o -3 3 2 771.89 775.14 17.43 o -1 3 2 2751.27 2532.49 60.60 o 1 3 2 75.88 55.73 4.64 o 3 3 2 46.79 54.57 4.64 o 5 3 2 654.56 798.18 20.91 o 7 3 2 303.34 250.84 8.13 o 9 3 2 0.06 15.09 6.97 o 11 3 2 80.67 82.43 10.45 o 13 3 2 97.72 81.27 11.61 o 15 3 2 678.26 715.47 36.01 o 17 3 2 44.81 63.85 13.93 o 19 3 2 2.29 -4.64 16.25 o -20 4 2 39.64 42.96 41.79 o -18 4 2 290.26 311.18 38.32 o -16 4 2 17.59 13.93 10.45 o -14 4 2 705.39 745.68 39.49 o -12 4 2 5.38 6.97 8.13 o -10 4 2 53.75 59.21 10.45 o -8 4 2 1.27 8.13 6.97 o -6 4 2 1.68 -2.32 5.80 o -4 4 2 1211.29 1276.28 34.87 o -2 4 2 8871.27 9413.69 207.42 o 0 4 2 562.98 621.48 17.42 o 2 4 2 2336.29 2752.42 64.01 o 4 4 2 74.28 102.17 8.13 o 6 4 2 155.82 118.43 9.29 o 8 4 2 1944.50 1829.22 65.12 o 10 4 2 104.32 112.62 11.61 o 12 4 2 3.13 6.97 8.13 o 14 4 2 263.61 282.16 19.74 o 16 4 2 72.23 73.14 16.25 o 18 4 2 121.67 106.81 22.06 o -17 5 2 91.49 76.63 26.70 o -15 5 2 89.28 82.43 18.58 o -13 5 2 27.94 29.02 12.77 o -11 5 2 932.34 914.25 37.17 o -9 5 2 2333.86 2290.99 72.10 o -7 5 2 21.38 24.38 8.13 o -5 5 2 2364.99 2418.31 84.91 o -3 5 2 15.46 1.16 8.13 o -1 5 2 742.49 611.05 25.56 o 1 5 2 1355.22 1392.45 48.82 o 3 5 2 18.87 13.93 9.29 o 5 5 2 11.11 13.93 10.45 o 7 5 2 706.22 566.85 24.39 o 9 5 2 149.40 105.66 13.93 o 11 5 2 132.74 119.59 15.09 o 13 5 2 1.17 -3.48 11.61 o 15 5 2 164.32 207.83 22.06 o 17 5 2 0.07 0.00 13.93 o -16 6 2 254.26 271.70 39.48 o -14 6 2 32.27 40.63 30.18 o -12 6 2 25.98 20.90 16.25 o -10 6 2 348.83 289.14 19.74 o -8 6 2 939.93 935.15 36.01 o -6 6 2 1073.56 1011.94 46.47 o -4 6 2 42.76 20.90 12.77 o -2 6 2 77.01 55.73 12.77 o 0 6 2 275.54 220.62 19.74 o 2 6 2 110.68 112.62 16.25 o 4 6 2 10.45 -5.80 6.97 o 6 6 2 438.25 360.00 24.39 o 8 6 2 1974.91 1900.65 83.70 o 10 6 2 200.60 110.30 16.26 o 12 6 2 109.46 133.52 16.25 o 14 6 2 39.62 34.83 17.41 o 16 6 2 36.89 27.86 32.51 o -13 7 2 0.11 3.48 39.47 o -11 7 2 166.24 197.38 26.70 o -9 7 2 16.12 23.22 15.09 o -7 7 2 58.85 46.44 15.09 o -5 7 2 302.15 242.68 20.90 o -3 7 2 163.62 184.61 19.74 o -1 7 2 1095.36 1040.94 54.60 o 1 7 2 1.11 5.80 16.25 o 3 7 2 138.00 85.92 16.25 o 5 7 2 821.87 982.66 44.14 o 7 7 2 410.30 319.34 22.06 o 9 7 2 282.70 301.89 25.54 o 11 7 2 120.98 135.84 20.90 o -8 8 2 435.88 379.72 42.96 o -6 8 2 216.33 226.41 25.54 o -4 8 2 47.01 37.15 18.58 o -2 8 2 496.05 427.35 32.52 o 0 8 2 113.94 118.42 19.74 o 2 8 2 83.00 76.63 25.54 o 4 8 2 99.00 89.40 19.74 o 6 8 2 0.28 -12.77 16.25 o 8 8 2 129.36 131.19 26.70 o -21 1 3 94.44 85.91 11.61 o -19 1 3 25.42 32.51 9.29 o -17 1 3 2.27 -6.97 6.97 o -15 1 3 1009.01 932.95 26.72 o -13 1 3 33.57 44.12 5.80 o -11 1 3 4732.71 4790.48 94.48 o -9 1 3 13.59 30.18 3.48 o -7 1 3 646.13 643.77 11.62 o -5 1 3 12527.54 12539.54 197.23 o -3 1 3 11205.40 11173.18 230.31 o -1 1 3 646.36 773.61 17.45 o 1 1 3 15934.62 15618.87 299.31 o 3 1 3 219.84 206.75 4.65 o 5 1 3 2603.38 2620.75 41.99 o 7 1 3 900.91 810.19 13.95 o 9 1 3 3318.17 3647.52 73.42 o 11 1 3 418.97 336.81 10.45 o 13 1 3 4.38 6.97 6.97 o 15 1 3 78.47 55.73 6.97 o 17 1 3 35.60 37.15 8.13 o 19 1 3 337.01 350.67 23.22 o 21 1 3 2.56 0.00 12.77 o -20 2 3 8.61 20.90 12.77 o -18 2 3 84.87 101.01 10.45 o -16 2 3 32.65 27.86 6.97 o -14 2 3 26.05 30.18 6.97 o -12 2 3 488.31 466.89 17.42 o -10 2 3 1713.86 1693.22 46.52 o -8 2 3 12000.50 12955.46 261.32 o -6 2 3 163.20 219.47 6.97 o -4 2 3 3898.73 4082.24 89.96 o -2 2 3 1088.13 986.49 23.27 o 0 2 3 6796.49 6009.41 124.71 o 2 2 3 240.05 232.29 6.97 o 4 2 3 1344.74 1266.96 29.09 o 6 2 3 8.98 5.80 2.32 o 8 2 3 3244.82 3292.83 69.91 o 10 2 3 253.94 274.05 9.29 o 12 2 3 114.72 101.01 10.45 o 14 2 3 76.59 85.91 12.77 o 16 2 3 138.33 156.74 15.09 o 18 2 3 25.37 25.54 9.29 o 20 2 3 126.39 163.70 18.58 o -21 3 3 564.86 542.33 38.32 o -19 3 3 463.26 406.44 45.29 o -17 3 3 999.21 930.50 58.08 o -15 3 3 52.79 25.54 10.45 o -13 3 3 2004.74 2155.67 84.88 o -11 3 3 551.47 581.90 18.58 o -9 3 3 62.81 87.08 8.13 o -7 3 3 91.21 58.05 6.97 o -5 3 3 235.35 104.51 4.65 o -3 3 3 3040.87 3026.99 60.61 o -1 3 3 158.91 99.86 5.81 o 1 3 3 70.90 96.37 5.81 o 3 3 3 5.51 3.48 3.48 o 5 3 3 93.70 58.05 5.81 o 7 3 3 0.59 15.09 4.64 o 9 3 3 240.33 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