#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/19/2101956.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_2101956_Fobs loop_ _publ_author_name 'Lough, Alan J.' 'Gregson, Richard M.' 'Ferguson, George' 'Glidewell, Christopher' _publ_section_title ; Two different three-dimensional hydrogen-bonded framework structures in two hydrated adducts meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane--terephthalic acid--water (1/1/4) and (1/1/6) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 85 _journal_page_last 93 _journal_volume 56 _journal_year 2000 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.549 _cell_angle_gamma 90.000 _cell_length_a 13.3213 _cell_length_b 14.0499 _cell_length_c 16.0491 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file bm00231sup2.hkl _[local]_cod_data_source_block 1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 9912 - SHELXL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 207.09 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 4 0 0 814.60 691.78 17.87 o 6 0 0 1121.46 1097.47 33.18 o 8 0 0 144.46 155.39 17.83 o 10 0 0 120.37 147.74 20.38 o 12 0 0 82.19 109.52 28.02 o 14 0 0 80.95 45.85 30.56 o 16 0 0 713.44 657.45 61.16 o 3 1 0 559.33 502.74 10.21 o 4 1 0 15.18 15.28 5.09 o 5 1 0 4240.44 4146.95 66.84 o 6 1 0 1587.62 1650.16 28.10 o 7 1 0 671.57 629.75 15.30 o 8 1 0 1241.16 1194.03 25.51 o 9 1 0 1317.91 1260.26 28.06 o 10 1 0 4905.68 5115.16 92.21 o 11 1 0 27.38 30.56 17.83 o 12 1 0 0.38 -2.55 17.83 o 13 1 0 1.15 7.64 22.92 o 14 1 0 107.54 96.79 22.92 o 15 1 0 212.27 234.35 30.57 o 16 1 0 23.07 33.11 35.66 o 2 2 0 4304.66 4042.17 59.63 o 3 2 0 214.62 254.86 7.65 o 4 2 0 174.51 165.62 7.64 o 5 2 0 1868.80 1782.25 30.68 o 6 2 0 939.38 974.55 17.86 o 7 2 0 154.77 155.39 12.74 o 8 2 0 70.05 86.60 12.74 o 9 2 0 0.86 -2.55 12.73 o 10 2 0 607.00 609.11 20.39 o 11 2 0 163.19 137.55 17.83 o 12 2 0 481.37 476.48 20.38 o 13 2 0 15.82 25.47 20.37 o 14 2 0 2.76 0.00 22.92 o 15 2 0 332.12 394.86 30.57 o 16 2 0 314.61 259.84 35.66 o 1 3 0 9797.61 9458.58 163.95 o 2 3 0 1315.24 1337.93 20.47 o 3 3 0 1118.49 1203.34 20.44 o 4 3 0 690.29 584.17 12.75 o 5 3 0 29.01 12.73 7.64 o 6 3 0 14.81 20.37 7.64 o 7 3 0 2705.07 2772.23 48.59 o 8 3 0 699.86 673.00 17.84 o 9 3 0 3060.55 3093.38 56.24 o 10 3 0 2478.69 2607.63 53.63 o 11 3 0 749.22 741.70 22.94 o 12 3 0 252.57 247.10 17.83 o 13 3 0 10.28 0.00 20.37 o 14 3 0 28.85 40.75 25.47 o 15 3 0 10.38 -28.02 28.02 o 0 4 0 6249.23 6485.11 161.02 o 1 4 0 1493.18 1450.66 25.58 o 2 4 0 969.49 865.70 15.32 o 3 4 0 1169.37 1167.22 20.43 o 4 4 0 598.55 601.81 12.75 o 5 4 0 66.49 68.77 7.64 o 6 4 0 334.58 346.56 10.19 o 7 4 0 84.73 91.70 10.19 o 8 4 0 818.29 731.73 17.85 o 9 4 0 535.78 512.24 17.84 o 10 4 0 254.40 308.25 17.83 o 11 4 0 2806.09 3070.13 63.85 o 12 4 0 511.00 552.93 25.48 o 13 4 0 158.81 185.94 22.92 o 14 4 0 0.34 2.55 28.01 o 15 4 0 369.55 397.42 33.12 o 1 5 0 8688.28 8257.41 145.69 o 2 5 0 2850.81 2853.45 51.27 o 3 5 0 5652.25 5376.27 82.47 o 4 5 0 626.83 589.02 15.30 o 5 5 0 1037.55 997.58 20.41 o 6 5 0 235.68 236.94 10.19 o 7 5 0 93.48 84.06 12.74 o 8 5 0 15.23 12.73 10.19 o 9 5 0 33.36 48.39 12.73 o 10 5 0 1.14 0.00 15.28 o 11 5 0 31.14 17.83 17.83 o 12 5 0 422.67 371.98 25.48 o 13 5 0 9.33 12.73 20.37 o 14 5 0 11.42 22.92 28.02 o 15 5 0 511.03 540.14 40.77 o 0 6 0 45.65 35.66 12.74 o 1 6 0 1324.92 1289.72 28.09 o 2 6 0 2084.92 2143.15 40.92 o 3 6 0 2028.69 1983.82 43.46 o 4 6 0 1477.75 1501.34 28.09 o 5 6 0 35.98 33.11 7.64 o 6 6 0 339.98 349.08 12.74 o 7 6 0 1.05 20.37 10.19 o 8 6 0 38.58 45.84 10.19 o 9 6 0 3.03 15.28 12.73 o 10 6 0 226.85 224.17 15.28 o 11 6 0 442.12 445.88 20.38 o 12 6 0 422.86 417.84 22.93 o 13 6 0 57.70 58.58 20.38 o 14 6 0 80.01 99.33 25.47 o 15 6 0 48.59 43.30 30.56 o 1 7 0 4399.72 4685.05 94.98 o 2 7 0 5743.63 6137.79 108.04 o 3 7 0 2401.22 2533.97 46.03 o 4 7 0 495.22 502.11 12.74 o 5 7 0 361.98 364.38 12.74 o 6 7 0 0.62 7.64 10.19 o 7 7 0 20.14 35.66 10.19 o 8 7 0 596.85 616.75 17.84 o 9 7 0 4.52 20.37 12.73 o 10 7 0 293.79 292.97 17.83 o 11 7 0 79.73 73.86 15.28 o 12 7 0 438.90 422.94 22.93 o 13 7 0 67.84 58.58 20.38 o 14 7 0 502.46 491.74 35.67 o 0 8 0 74.61 38.21 17.83 o 1 8 0 856.69 828.85 20.40 o 2 8 0 897.36 874.78 20.40 o 3 8 0 493.98 509.74 15.29 o 4 8 0 2842.43 2843.48 53.70 o 5 8 0 536.74 542.86 15.29 o 6 8 0 1090.20 1114.48 22.95 o 7 8 0 15.28 10.19 10.19 o 8 8 0 516.17 535.13 15.29 o 9 8 0 155.59 157.93 20.38 o 10 8 0 3.16 17.83 12.73 o 11 8 0 4.79 28.01 17.83 o 12 8 0 101.02 76.41 20.38 o 13 8 0 141.43 137.54 22.92 o 14 8 0 22.50 0.00 25.47 o 1 9 0 257.85 231.85 15.29 o 2 9 0 632.56 634.72 22.94 o 3 9 0 1.84 10.19 7.64 o 4 9 0 2.24 7.64 7.64 o 5 9 0 307.88 300.64 12.74 o 6 9 0 1034.29 1086.26 25.50 o 7 9 0 200.71 178.32 12.74 o 8 9 0 320.13 336.29 15.29 o 9 9 0 147.65 150.28 15.28 o 10 9 0 19.63 20.37 15.28 o 11 9 0 22.02 38.20 20.37 o 12 9 0 404.91 420.37 25.48 o 13 9 0 216.79 191.04 35.66 o 14 9 0 3.52 5.09 43.30 o 0 10 0 3357.63 3570.99 138.13 o 1 10 0 188.02 198.70 20.38 o 2 10 0 2621.62 2887.56 71.55 o 3 10 0 2828.36 3005.61 84.34 o 4 10 0 1.51 5.09 7.64 o 5 10 0 187.78 196.15 12.74 o 6 10 0 653.71 637.16 20.39 o 7 10 0 233.29 219.08 15.28 o 8 10 0 21.12 17.83 12.73 o 9 10 0 567.83 593.73 25.48 o 10 10 0 0.08 2.55 15.28 o 11 10 0 97.07 142.63 20.38 o 12 10 0 44.94 40.75 17.83 o 13 10 0 33.24 48.39 43.30 o 1 11 0 67.23 61.13 17.83 o 2 11 0 307.89 346.49 22.93 o 3 11 0 316.18 300.63 15.29 o 4 11 0 327.75 349.04 12.74 o 5 11 0 104.64 106.98 10.19 o 6 11 0 1286.98 1300.61 30.60 o 7 11 0 51.59 40.75 15.28 o 8 11 0 10.89 22.92 15.28 o 9 11 0 42.65 38.20 15.28 o 10 11 0 27.84 22.92 17.83 o 11 11 0 15.98 22.92 20.37 o 12 11 0 464.17 473.88 33.12 o 0 12 0 85.58 53.49 25.47 o 1 12 0 137.68 124.81 20.38 o 2 12 0 236.87 213.99 22.93 o 3 12 0 28.92 10.19 25.47 o 4 12 0 413.87 394.93 20.38 o 5 12 0 7.16 2.55 7.64 o 6 12 0 26.18 25.47 10.19 o 7 12 0 48.85 45.84 12.73 o 8 12 0 110.99 112.07 15.28 o 9 12 0 236.36 275.11 20.38 o 10 12 0 23.91 15.28 20.37 o 11 12 0 0.37 0.00 20.37 o 12 12 0 338.31 300.60 40.76 o 1 13 0 1.17 5.09 20.37 o 2 13 0 67.92 61.13 22.92 o 3 13 0 22.12 15.28 22.92 o 4 13 0 4.85 22.92 20.37 o 5 13 0 301.58 272.59 17.83 o 6 13 0 3.03 0.00 10.19 o 7 13 0 47.65 48.39 12.73 o 8 13 0 10.14 12.73 15.28 o 9 13 0 0.09 -7.64 15.28 o 10 13 0 40.21 25.47 25.47 o 11 13 0 2.16 2.55 40.75 o 0 14 0 35.01 30.56 30.56 o 1 14 0 60.15 73.86 28.02 o 2 14 0 36.52 35.66 28.02 o 3 14 0 19.19 10.19 22.92 o 4 14 0 6.64 17.83 22.92 o 5 14 0 415.48 377.07 25.48 o 6 14 0 50.09 35.66 33.11 o 7 14 0 39.28 58.58 12.73 o 8 14 0 465.87 501.92 22.93 o 9 14 0 95.75 101.88 17.83 o 10 14 0 0.20 17.83 33.11 o 1 15 0 214.88 231.80 30.57 o 2 15 0 295.84 264.94 35.66 o 3 15 0 211.99 165.57 28.02 o 4 15 0 279.17 185.96 28.02 o 5 15 0 409.44 371.97 30.57 o 6 15 0 6.20 12.73 33.11 o 7 15 0 9.75 5.09 25.47 o 8 15 0 0.85 7.64 17.83 o 9 15 0 16.52 10.19 43.30 o 0 16 0 190.09 160.48 43.30 o 1 16 0 95.09 63.68 30.56 o 2 16 0 30.39 25.47 33.11 o 3 16 0 219.38 185.95 33.11 o 4 16 0 16.56 -10.19 30.56 o 5 16 0 50.04 53.49 35.66 o 6 16 0 16.24 38.20 48.39 o 7 16 0 9.50 45.84 38.20 o 1 17 0 69.13 48.39 43.30 o 2 17 0 499.83 453.52 38.22 o 3 17 0 0.38 -2.55 33.11 o 4 17 0 66.73 76.41 38.20 o 5 17 0 0.12 22.92 43.30 o 0 18 0 11.88 -5.09 58.58 o 1 18 0 0.59 0.00 35.66 o 2 18 0 12.75 50.94 38.20 o -15 0 1 5.80 25.47 38.20 o -13 0 1 83.02 91.69 30.56 o -11 0 1 491.70 491.80 28.03 o -9 0 1 5160.61 5115.71 130.78 o -7 0 1 25.79 15.28 12.73 o -5 0 1 1992.93 2134.12 43.50 o -3 0 1 12801.53 11987.68 243.39 o 3 0 1 28204.00 28342.01 630.44 o 5 0 1 7258.32 7295.06 165.50 o 7 0 1 448.26 476.59 20.39 o 9 0 1 2186.71 2214.13 56.18 o 11 0 1 1200.40 1249.51 45.90 o 13 0 1 54.06 33.11 30.56 o 15 0 1 38.62 101.88 66.22 o -16 1 1 41.34 48.39 35.66 o -15 1 1 10.29 -12.73 25.47 o -14 1 1 101.43 94.24 25.47 o -13 1 1 101.50 112.07 20.38 o -12 1 1 72.11 81.50 17.83 o -11 1 1 15.52 -2.55 15.28 o -10 1 1 782.88 782.60 20.39 o -9 1 1 61.61 61.13 12.74 o -8 1 1 162.37 173.22 12.74 o -7 1 1 252.32 254.79 10.19 o -6 1 1 574.68 568.58 12.75 o -5 1 1 719.64 806.15 15.31 o -4 1 1 924.75 837.60 15.32 o -3 1 1 5416.09 4878.62 70.18 o 2 1 1 0.33 5.09 2.55 o 3 1 1 2823.07 2580.31 38.55 o 4 1 1 1165.22 1083.06 17.88 o 5 1 1 1680.42 1556.49 28.11 o 6 1 1 2.55 17.83 7.64 o 7 1 1 215.96 242.03 12.74 o 8 1 1 158.12 160.48 12.74 o 9 1 1 8.66 -5.09 12.73 o 10 1 1 268.43 277.69 17.83 o 11 1 1 4.54 5.09 15.28 o 12 1 1 38.57 28.02 17.83 o 13 1 1 83.72 78.96 22.92 o 14 1 1 284.60 277.67 33.12 o 15 1 1 125.19 99.34 30.56 o -16 2 1 44.39 12.73 33.11 o -15 2 1 54.90 76.41 22.92 o -14 2 1 0.08 -20.37 20.37 o -13 2 1 6.82 5.09 20.37 o -12 2 1 293.54 285.33 17.83 o -11 2 1 187.07 163.03 15.28 o -10 2 1 1756.17 1888.56 40.83 o -9 2 1 682.02 660.21 17.84 o -8 2 1 1166.11 1227.09 22.96 o -7 2 1 757.30 731.85 17.85 o -6 2 1 2325.45 2297.12 38.37 o -5 2 1 964.43 980.08 17.87 o -4 2 1 6341.79 5929.23 85.48 o -3 2 1 663.03 737.69 12.76 o -2 2 1 1654.33 1613.51 28.22 o 2 2 1 1817.95 1846.24 28.21 o 3 2 1 2443.82 2383.11 35.91 o 4 2 1 352.53 318.62 10.20 o 5 2 1 3.11 -7.64 7.64 o 6 2 1 1383.42 1381.14 25.53 o 7 2 1 1120.83 1165.89 25.51 o 8 2 1 1044.94 1086.49 22.95 o 9 2 1 48.78 40.75 12.73 o 10 2 1 1.63 -7.64 15.28 o 11 2 1 2578.22 2625.14 61.29 o 12 2 1 94.84 81.51 20.38 o 13 2 1 11.82 12.73 20.37 o 14 2 1 38.55 35.66 25.47 o 15 2 1 65.99 78.96 33.11 o -16 3 1 40.78 104.42 53.48 o -15 3 1 1.36 -10.19 30.56 o -14 3 1 59.83 71.31 20.38 o -13 3 1 396.87 440.76 25.48 o -12 3 1 120.61 127.36 17.83 o -11 3 1 404.36 389.83 20.38 o -10 3 1 83.86 101.88 12.74 o -9 3 1 1492.97 1587.13 33.17 o -8 3 1 85.59 89.15 10.19 o -7 3 1 330.43 326.16 10.19 o -6 3 1 1116.08 1079.47 20.42 o -5 3 1 22.30 40.75 5.09 o -4 3 1 488.47 474.27 10.20 o -3 3 1 4.48 10.19 2.55 o -2 3 1 5.62 10.19 2.55 o -1 3 1 16766.42 16452.39 317.12 o 0 3 1 2624.05 2329.28 43.75 o 1 3 1 5639.16 5253.47 80.58 o 2 3 1 904.16 868.38 15.32 o 3 3 1 161.80 160.52 7.64 o 4 3 1 156.51 147.77 7.64 o 5 3 1 5032.99 5152.81 89.99 o 6 3 1 13.14 2.55 7.64 o 7 3 1 1632.04 1684.96 30.64 o 8 3 1 112.54 104.43 12.74 o 9 3 1 1792.09 1758.55 38.28 o 10 3 1 1857.06 2008.47 40.83 o 11 3 1 216.74 236.91 17.83 o 12 3 1 0.08 7.64 20.37 o 13 3 1 672.64 677.86 28.03 o 14 3 1 415.37 443.30 30.57 o 15 3 1 4.51 7.64 35.66 o -16 4 1 65.23 84.05 40.75 o -15 4 1 243.38 275.11 28.02 o -14 4 1 150.37 173.21 22.92 o -13 4 1 410.24 402.55 22.93 o -12 4 1 219.01 231.81 17.83 o -11 4 1 54.14 53.49 15.28 o -10 4 1 176.73 175.76 15.28 o -9 4 1 195.85 191.06 12.74 o -8 4 1 1357.38 1370.17 28.07 o -7 4 1 286.52 290.46 10.19 o -6 4 1 303.30 300.68 10.19 o -5 4 1 1314.63 1274.07 22.98 o -4 4 1 83.26 106.99 7.64 o -3 4 1 1564.75 1633.79 25.57 o -2 4 1 6889.69 7048.05 109.03 o -1 4 1 9326.17 9408.60 175.45 o 0 4 1 22069.69 23119.49 535.07 o 1 4 1 42884.56 43782.92 749.62 o 2 4 1 497.85 453.93 7.65 o 3 4 1 1122.57 1064.79 17.87 o 4 4 1 32.92 22.92 7.64 o 5 4 1 64.16 53.49 7.64 o 6 4 1 87.47 114.62 10.19 o 7 4 1 514.05 560.71 15.29 o 8 4 1 307.27 305.74 15.29 o 9 4 1 523.86 499.48 20.39 o 10 4 1 0.31 -2.55 15.28 o 11 4 1 0.23 7.64 15.28 o 12 4 1 51.69 40.75 20.38 o 13 4 1 59.21 61.13 20.38 o 14 4 1 110.90 94.24 25.47 o 15 4 1 312.69 318.43 38.21 o -15 5 1 544.09 580.93 40.77 o -14 5 1 101.50 104.43 22.92 o -13 5 1 251.77 229.26 20.38 o -12 5 1 101.33 106.98 17.83 o -11 5 1 16.34 25.47 12.73 o -10 5 1 154.38 132.46 17.83 o -9 5 1 316.08 321.02 15.29 o -8 5 1 488.27 578.49 15.29 o -7 5 1 423.07 402.64 12.74 o -6 5 1 424.99 479.12 12.74 o -5 5 1 970.96 1007.71 20.41 o -4 5 1 4069.28 4120.12 61.61 o -3 5 1 49.94 56.04 5.09 o -2 5 1 137.15 114.64 5.10 o -1 5 1 0.78 2.55 5.09 o 0 5 1 1598.81 1518.89 33.24 o 1 5 1 60.43 63.68 5.09 o 2 5 1 2441.04 2394.34 35.85 o 3 5 1 28.84 40.75 5.09 o 4 5 1 629.99 634.89 12.75 o 5 5 1 1229.10 1201.99 22.97 o 6 5 1 87.67 81.51 10.19 o 7 5 1 924.14 912.90 20.40 o 8 5 1 1992.44 2111.41 43.40 o 9 5 1 2710.52 2684.98 53.65 o 10 5 1 10.42 20.37 15.28 o 11 5 1 695.59 713.60 25.49 o 12 5 1 170.51 198.68 22.92 o 13 5 1 8.28 -10.19 20.37 o 14 5 1 67.49 89.14 25.47 o 15 5 1 6.52 50.94 33.11 o -15 6 1 20.36 45.84 35.66 o -14 6 1 231.01 241.99 28.02 o -13 6 1 567.14 586.06 28.03 o -12 6 1 24.18 28.02 17.83 o -11 6 1 0.02 0.00 12.73 o -10 6 1 33.02 33.11 12.73 o -9 6 1 75.09 63.68 10.19 o -8 6 1 113.06 99.34 10.19 o -7 6 1 21.47 28.02 10.19 o -6 6 1 148.97 150.29 7.64 o -5 6 1 1780.98 1782.77 28.10 o -4 6 1 970.61 984.74 17.86 o -3 6 1 918.56 921.00 17.86 o -2 6 1 524.99 581.29 12.75 o -1 6 1 16277.81 17046.08 331.71 o 0 6 1 3787.95 3837.91 79.58 o 1 6 1 1729.34 1727.78 35.78 o 2 6 1 189.67 163.06 5.10 o 3 6 1 72.57 91.70 7.64 o 4 6 1 67.22 61.13 7.64 o 5 6 1 42.44 53.49 7.64 o 6 6 1 1.29 -2.55 7.64 o 7 6 1 122.14 109.53 12.74 o 8 6 1 58.04 68.77 12.73 o 9 6 1 30.26 40.75 15.28 o 10 6 1 18.32 15.28 15.28 o 11 6 1 26.21 22.92 17.83 o 12 6 1 91.00 132.44 22.92 o 13 6 1 487.36 519.77 28.03 o 14 6 1 159.33 157.92 28.02 o -15 7 1 1.19 0.00 28.01 o -14 7 1 15.67 12.73 33.11 o -13 7 1 29.61 28.02 20.37 o -12 7 1 1086.98 1193.09 35.69 o -11 7 1 772.16 754.42 25.49 o -10 7 1 27.30 33.11 12.73 o -9 7 1 14.97 2.55 10.19 o -8 7 1 746.98 744.32 22.94 o -7 7 1 314.72 310.83 12.74 o -6 7 1 1019.53 1002.29 22.95 o -5 7 1 46.39 33.11 10.19 o -4 7 1 8817.96 9115.03 160.09 o -3 7 1 8350.44 8813.80 147.20 o -2 7 1 4210.94 4500.25 82.10 o -1 7 1 4366.50 4615.41 89.84 o 0 7 1 6029.19 6297.84 133.89 o 1 7 1 1416.36 1560.05 30.64 o 2 7 1 754.33 895.09 17.85 o 3 7 1 1092.40 1165.96 20.41 o 4 7 1 148.17 132.46 7.64 o 5 7 1 161.74 155.39 10.19 o 6 7 1 2.46 20.37 12.73 o 7 7 1 113.50 109.53 12.74 o 8 7 1 2320.56 2313.49 48.52 o 9 7 1 188.19 219.07 15.28 o 10 7 1 6.40 10.19 12.73 o 11 7 1 137.15 137.55 17.83 o 12 7 1 260.42 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