#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012900.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_2012900_Fobs loop_ _publ_author_name 'Bowes, Katharine F.' 'Ferguson, George' 'Glidewell, Christopher' 'Lough, Alan J.' _publ_section_title ; Self-assembled hydrogen-bonded bilayers in 1,4-diazabicyclo[2.2.2]octane--N-(phosphonomethyl)iminodiacetic acid--water (1/1/1.5) ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o467 _journal_page_last o469 _journal_volume 58 _journal_year 2002 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yac' _symmetry_space_group_name_H-M 'P 1 2/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.113 _cell_angle_gamma 90.000 _cell_length_a 14.1042 _cell_length_b 7.0560 _cell_length_c 16.4004 _exptl_crystal_F_000 780.00 _reflns_d_resolution_high 0.7699 _[local]_cod_data_source_file sk1565Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 222 - SHELXL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 187.32 _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, -z+1/2' '-x, -y, -z' 'x-1/2, -y, 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 0 125.97 79.31 12.70 o 4 0 0 14596.66 14890.06 1086.50 o 6 0 0 371.24 313.83 17.17 o 8 0 0 2372.46 2540.75 101.95 o 10 0 0 155.21 93.51 16.01 o 12 0 0 12.62 20.67 7.26 o 14 0 0 443.36 499.12 26.19 o 16 0 0 110.16 93.72 12.26 o 18 0 0 293.10 285.46 72.03 o 0 1 0 6.20 4.74 2.14 o 1 1 0 4665.13 4387.91 226.94 o 2 1 0 6727.18 6043.69 216.36 o 3 1 0 1627.41 1504.26 98.01 o 4 1 0 1552.66 1391.17 57.33 o 5 1 0 2931.54 2998.16 138.08 o 6 1 0 2913.72 3025.01 123.27 o 7 1 0 289.06 313.99 12.29 o 8 1 0 24.77 33.04 4.39 o 9 1 0 30.07 38.70 3.45 o 10 1 0 378.40 383.52 10.48 o 11 1 0 47.57 46.85 4.96 o 12 1 0 507.16 516.90 16.98 o 13 1 0 32.03 20.80 5.63 o 14 1 0 274.28 271.90 16.56 o 15 1 0 49.47 55.11 6.79 o 16 1 0 79.32 68.15 9.45 o 17 1 0 42.80 41.66 9.39 o 18 1 0 10.03 12.80 12.75 o 0 2 0 11293.86 10879.13 545.58 o 1 2 0 2531.15 2516.41 85.53 o 2 2 0 925.71 858.64 27.75 o 3 2 0 8.43 5.84 1.76 o 4 2 0 2583.20 2400.72 73.42 o 5 2 0 0.49 -2.48 2.48 o 6 2 0 899.85 871.76 21.51 o 7 2 0 430.20 415.37 12.86 o 8 2 0 1689.04 1729.14 53.08 o 9 2 0 1819.87 1819.30 61.37 o 10 2 0 1595.58 1533.48 40.68 o 11 2 0 95.18 118.52 6.95 o 12 2 0 11.64 2.51 4.20 o 13 2 0 912.12 937.57 40.28 o 14 2 0 9.25 -1.48 5.95 o 15 2 0 2.74 -0.22 9.40 o 16 2 0 92.38 87.15 10.21 o 17 2 0 48.45 54.34 11.10 o 0 3 0 960.11 883.22 53.12 o 1 3 0 193.22 201.86 8.40 o 2 3 0 1268.83 1333.45 45.72 o 3 3 0 155.70 167.07 6.79 o 4 3 0 4670.50 4609.93 189.74 o 5 3 0 646.99 610.28 20.16 o 6 3 0 1114.88 1251.93 38.96 o 7 3 0 122.49 135.82 6.41 o 8 3 0 3787.41 3933.16 115.80 o 9 3 0 196.44 184.77 8.32 o 10 3 0 793.32 744.40 25.96 o 11 3 0 800.57 836.50 29.07 o 12 3 0 7.32 13.54 4.36 o 13 3 0 616.06 596.57 28.74 o 14 3 0 49.03 49.64 7.28 o 15 3 0 2.44 5.84 6.71 o 16 3 0 2.83 4.11 7.97 o 17 3 0 50.97 47.19 9.88 o 0 4 0 230.74 201.97 10.82 o 1 4 0 212.54 213.40 14.38 o 2 4 0 1.36 8.89 4.84 o 3 4 0 110.59 106.03 6.73 o 4 4 0 533.04 522.40 17.83 o 5 4 0 1588.75 1570.78 51.26 o 6 4 0 2829.24 2788.81 82.29 o 7 4 0 2558.34 2611.62 77.55 o 8 4 0 259.83 277.17 11.84 o 9 4 0 4.89 5.59 6.97 o 10 4 0 1454.46 1467.92 48.94 o 11 4 0 92.22 87.55 8.05 o 12 4 0 3.81 -0.83 7.46 o 13 4 0 0.24 -0.75 5.49 o 14 4 0 551.69 624.51 30.74 o 15 4 0 3.57 27.94 9.94 o 16 4 0 58.71 51.52 12.26 o 0 5 0 27.59 42.09 19.83 o 1 5 0 524.16 521.38 21.48 o 2 5 0 436.84 443.20 19.98 o 3 5 0 225.84 235.17 12.76 o 4 5 0 81.04 106.71 8.49 o 5 5 0 3939.99 4023.46 148.91 o 6 5 0 32.61 24.57 5.89 o 7 5 0 270.58 270.88 13.24 o 8 5 0 197.10 186.75 10.57 o 9 5 0 7.93 12.51 5.54 o 10 5 0 113.08 128.83 9.57 o 11 5 0 66.75 71.03 8.93 o 12 5 0 89.55 91.26 12.99 o 13 5 0 590.58 662.92 45.22 o 14 5 0 115.53 140.72 18.25 o 15 5 0 25.79 31.99 17.13 o 0 6 0 3969.35 4132.51 241.91 o 1 6 0 75.36 86.77 11.72 o 2 6 0 1530.14 1515.03 46.52 o 3 6 0 113.55 122.33 9.05 o 4 6 0 991.71 1058.05 43.47 o 5 6 0 123.90 122.46 10.54 o 6 6 0 2533.63 2772.25 110.82 o 7 6 0 3.94 2.43 14.05 o 8 6 0 480.45 504.15 34.40 o 9 6 0 53.47 58.32 10.39 o 10 6 0 291.68 272.83 19.84 o 11 6 0 98.87 118.48 16.19 o 12 6 0 7.83 6.57 7.43 o 13 6 0 48.48 53.29 13.77 o 0 7 0 81.82 47.53 13.11 o 1 7 0 22.14 35.96 7.90 o 2 7 0 45.88 43.12 6.70 o 3 7 0 28.89 29.26 14.31 o 4 7 0 9.04 -2.67 7.02 o 5 7 0 0.57 11.59 7.31 o 6 7 0 1027.08 1102.73 63.68 o 7 7 0 39.33 33.97 9.63 o 8 7 0 38.82 62.47 10.19 o 9 7 0 16.38 37.40 9.90 o 10 7 0 149.00 179.88 43.67 o 11 7 0 2.57 16.96 10.69 o 0 8 0 139.34 149.36 33.21 o 1 8 0 1.43 0.06 6.91 o 2 8 0 50.43 36.65 7.05 o 3 8 0 181.06 177.02 15.67 o 4 8 0 605.07 658.79 46.66 o 5 8 0 16.79 12.97 6.38 o 6 8 0 91.07 83.09 17.00 o 7 8 0 277.61 291.63 22.75 o 8 8 0 21.67 34.55 18.16 o 0 9 0 129.43 141.67 23.11 o 1 9 0 319.86 288.07 41.33 o 2 9 0 188.49 157.82 23.93 o 3 9 0 34.26 17.31 13.72 o -17 0 1 306.70 246.46 38.59 o -15 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458.38 517.50 33.24 o 3 1 1 770.01 915.73 45.25 o 4 1 1 141.31 152.61 7.81 o 5 1 1 202.43 260.43 9.87 o 6 1 1 119.36 120.41 5.71 o 7 1 1 556.76 567.77 20.15 o 8 1 1 164.83 147.82 7.69 o 9 1 1 14.90 13.90 4.26 o 10 1 1 54.61 62.77 6.67 o 11 1 1 11.86 6.54 4.31 o 12 1 1 507.95 510.90 15.85 o 13 1 1 634.27 606.86 21.69 o 14 1 1 109.05 103.00 5.89 o 15 1 1 3.32 -1.53 5.78 o 16 1 1 74.80 76.85 7.85 o 17 1 1 209.38 202.94 18.67 o 18 1 1 1.44 -4.96 12.10 o -17 2 1 96.17 116.66 16.19 o -16 2 1 39.00 18.28 6.45 o -15 2 1 752.48 749.70 47.59 o -14 2 1 576.06 581.28 31.34 o -13 2 1 22.52 5.81 5.78 o -12 2 1 653.09 621.18 20.59 o -11 2 1 3564.04 3896.77 121.28 o -10 2 1 36.79 37.79 5.53 o -9 2 1 20.63 14.94 3.96 o -8 2 1 151.48 144.93 8.66 o -7 2 1 6992.88 6844.40 218.79 o -6 2 1 2012.53 2105.12 73.77 o -5 2 1 4311.00 4323.08 135.66 o -4 2 1 2.63 0.34 2.64 o -3 2 1 1309.79 1167.99 36.52 o -2 2 1 280.58 352.18 12.01 o -1 2 1 2848.45 2569.76 84.21 o 0 2 1 920.34 937.83 35.94 o 1 2 1 905.35 850.30 37.35 o 2 2 1 0.83 -4.33 4.33 o 3 2 1 1664.86 1637.98 82.53 o 4 2 1 1010.81 1141.30 47.82 o 5 2 1 9.76 12.42 3.20 o 6 2 1 584.84 592.16 21.03 o 7 2 1 605.17 626.02 20.99 o 8 2 1 234.37 236.89 11.59 o 9 2 1 2386.70 2442.64 76.71 o 10 2 1 2.73 4.98 2.58 o 11 2 1 3.01 10.09 3.34 o 12 2 1 122.86 120.70 8.36 o 13 2 1 158.42 166.13 11.09 o 14 2 1 101.47 112.12 10.93 o 15 2 1 9.99 7.04 6.05 o 16 2 1 0.21 -3.73 6.56 o 17 2 1 0.34 15.08 10.27 o -17 3 1 319.28 285.68 32.16 o -16 3 1 2.98 8.99 10.24 o -15 3 1 9.12 14.90 8.92 o -14 3 1 12.82 14.24 6.51 o -13 3 1 529.39 564.63 28.84 o -12 3 1 305.12 268.46 23.22 o -11 3 1 268.14 251.68 12.64 o -10 3 1 2.31 6.29 5.08 o -9 3 1 0.65 2.18 8.72 o -8 3 1 584.48 569.58 20.63 o -7 3 1 706.56 712.32 20.92 o -6 3 1 756.17 780.20 21.64 o -5 3 1 4289.11 4158.81 131.91 o -4 3 1 30.56 42.30 5.09 o -3 3 1 1804.68 1886.26 54.57 o -2 3 1 66.44 69.06 4.83 o -1 3 1 949.12 1063.53 34.77 o 0 3 1 2052.97 2047.90 71.25 o 1 3 1 3157.02 3193.49 134.80 o 2 3 1 1897.37 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o -3 9 1 30.88 49.84 15.20 o -2 9 1 99.49 100.87 16.66 o -1 9 1 49.90 42.21 14.47 o 0 9 1 20.56 22.08 11.35 o 1 9 1 39.60 58.90 59.23 o 2 9 1 218.13 238.00 24.84 o 3 9 1 391.15 409.60 31.59 o -18 0 2 152.49 214.19 38.47 o -16 0 2 507.78 521.88 52.50 o -14 0 2 141.24 145.67 16.26 o -12 0 2 11.14 17.78 11.01 o -10 0 2 1054.88 1071.38 53.23 o -8 0 2 1528.18 1473.29 67.53 o -6 0 2 3521.11 3579.58 167.54 o -4 0 2 11417.64 11560.02 537.23 o -2 0 2 417.98 300.01 20.23 o 2 0 2 22510.21 22706.05 1124.17 o 4 0 2 184.99 247.08 13.67 o 6 0 2 677.49 709.23 31.02 o 8 0 2 1192.19 1174.97 62.59 o 10 0 2 1082.12 1145.72 50.44 o 12 0 2 1016.87 1059.10 53.88 o 14 0 2 0.08 -0.43 11.61 o 16 0 2 121.06 141.15 14.80 o -18 1 2 605.47 645.34 92.87 o -17 1 2 299.24 332.29 34.24 o -16 1 2 3.67 10.19 8.52 o -15 1 2 0.89 -0.98 7.96 o -14 1 2 190.49 189.50 12.13 o -13 1 2 0.03 -4.21 4.21 o -12 1 2 491.04 498.25 19.28 o -11 1 2 700.40 710.09 22.41 o -10 1 2 7.42 -0.20 3.85 o -9 1 2 194.99 183.62 8.22 o -8 1 2 34.65 28.97 3.64 o -7 1 2 78.48 70.36 4.37 o -6 1 2 2022.44 2023.25 74.76 o -5 1 2 0.02 1.66 2.87 o -4 1 2 3099.46 3264.81 103.45 o -3 1 2 7.80 4.61 5.49 o -1 1 2 1267.29 1064.49 42.77 o 0 1 2 133.31 51.52 7.22 o 3 1 2 3211.85 3000.90 96.64 o 4 1 2 7123.78 6495.70 232.59 o 5 1 2 4203.16 4296.99 163.69 o 6 1 2 308.73 296.73 10.74 o 7 1 2 80.30 86.80 4.82 o 8 1 2 677.98 771.30 22.68 o 9 1 2 824.14 819.11 28.28 o 10 1 2 122.82 123.46 11.69 o 11 1 2 17.66 24.23 5.60 o 12 1 2 1794.10 1854.52 67.42 o 13 1 2 227.66 238.57 12.30 o 14 1 2 871.71 831.24 35.76 o 15 1 2 149.61 142.34 10.37 o 16 1 2 544.52 604.62 32.13 o 17 1 2 9.16 0.74 15.09 o 18 1 2 591.94 596.84 87.20 o -17 2 2 14.39 8.31 13.46 o -16 2 2 151.32 141.95 14.87 o -15 2 2 73.19 73.26 11.48 o -14 2 2 8.58 17.70 5.30 o -13 2 2 585.54 583.72 27.72 o -12 2 2 11.74 7.05 4.78 o -11 2 2 35.94 51.59 6.34 o -10 2 2 26.01 24.21 4.90 o -9 2 2 87.49 95.12 5.70 o -8 2 2 636.51 660.04 24.53 o -7 2 2 788.30 808.32 37.18 o -6 2 2 1363.25 1397.55 49.07 o 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