#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:18:13 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180846 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/77/2017743.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_2017743_Fobs loop_ _publ_author_name 'Wiklund, Tove' 'McKenzie, Christine J.' 'Lennartson, Anders' _publ_section_title ; Graphene-like nets of hydrogen-bonded water molecules in the dihydrate of 2-[(2-ammonioethyl)amino]acetate and the structure of its anhydrous hydroiodide salt ; _journal_coeditor_code DN3147 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o410 _journal_page_last o413 _journal_volume 66 _journal_year 2010 _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 98.542 _cell_angle_gamma 90.000 _cell_length_a 5.7129 _cell_length_b 12.4269 _cell_length_c 11.6560 _exptl_crystal_F_000 472.00 _reflns_d_resolution_high 0.8109 _cod_data_source_file dn3147IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' CM1022 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 189.30 _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 11337.74 11269.46 115.89 o 6 0 0 2121.94 2189.51 64.98 o 1 1 0 754.02 840.05 5.90 o 2 1 0 1558.77 1723.95 12.16 o 3 1 0 3296.06 3347.30 24.65 o 4 1 0 895.62 874.17 9.47 o 5 1 0 3700.33 3647.03 31.85 o 6 1 0 1214.15 1190.43 31.42 o 2 2 0 7276.80 7308.43 44.63 o 3 2 0 12083.76 12106.42 75.68 o 4 2 0 3224.16 3245.37 23.90 o 5 2 0 4488.71 4500.83 44.27 o 6 2 0 738.62 776.23 26.71 o 1 3 0 326.01 335.67 3.59 o 2 3 0 9.28 20.43 1.95 o 3 3 0 65.74 76.23 2.73 o 4 3 0 1540.55 1538.25 13.74 o 5 3 0 2.35 5.87 5.46 o 6 3 0 2056.57 2050.65 44.85 o 0 4 0 12910.19 12873.98 138.42 o 1 4 0 23926.00 22734.47 150.16 o 2 4 0 7366.03 7464.32 47.93 o 3 4 0 10773.63 10689.73 67.03 o 4 4 0 2152.40 2129.03 17.43 o 5 4 0 2154.46 2196.70 29.13 o 6 4 0 268.15 294.79 16.31 o 1 5 0 56.60 62.70 2.21 o 2 5 0 413.22 399.98 4.91 o 3 5 0 2107.34 2118.19 17.34 o 4 5 0 479.39 497.16 7.60 o 5 5 0 3241.41 3116.28 45.33 o 6 5 0 411.09 457.62 20.38 o 0 6 0 24696.38 23914.00 255.27 o 1 6 0 17.49 45.79 4.37 o 2 6 0 17175.35 17150.86 117.01 o 3 6 0 43.38 46.33 3.20 o 4 6 0 6800.04 6675.06 56.35 o 5 6 0 87.84 104.52 11.27 o 6 6 0 1825.63 1869.46 59.58 o 1 7 0 130.24 129.30 3.10 o 2 7 0 67.89 72.34 3.48 o 3 7 0 497.03 476.63 6.97 o 4 7 0 262.29 238.21 8.16 o 5 7 0 971.24 1010.22 40.60 o 6 7 0 216.43 214.51 19.54 o 0 8 0 10163.45 10339.22 111.89 o 1 8 0 5591.10 5523.21 45.12 o 2 8 0 6134.46 6044.93 47.91 o 3 8 0 2248.65 2234.25 20.87 o 4 8 0 1988.94 2070.14 28.94 o 5 8 0 1000.31 1016.71 24.07 o 1 9 0 87.34 95.04 3.54 o 2 9 0 533.49 522.67 9.95 o 3 9 0 546.80 561.60 10.14 o 4 9 0 849.57 860.16 28.48 o 5 9 0 443.51 487.90 22.42 o 0 10 0 873.05 909.85 15.38 o 1 10 0 8403.57 8271.98 66.81 o 2 10 0 298.11 311.91 7.57 o 3 10 0 5225.04 5212.58 57.02 o 4 10 0 80.47 93.31 8.63 o 5 10 0 1613.52 1622.55 40.76 o 1 11 0 56.49 69.12 4.12 o 2 11 0 2.32 10.68 4.70 o 3 11 0 596.99 570.96 14.63 o 4 11 0 256.09 262.77 12.48 o 0 12 0 7684.02 7680.27 142.40 o 1 12 0 493.44 512.45 10.36 o 2 12 0 6496.23 6453.58 80.18 o 3 12 0 469.40 471.70 16.75 o 4 12 0 2329.30 2306.41 63.10 o 1 13 0 131.90 139.36 8.76 o 2 13 0 49.20 64.70 8.60 o 3 13 0 912.30 923.57 26.17 o 0 14 0 4901.06 4786.62 104.59 o 1 14 0 1840.10 1821.36 33.49 o 2 14 0 3046.87 3056.49 58.51 o 1 15 0 5.29 13.76 9.68 o -7 0 1 91.03 129.70 42.61 o -5 0 1 955.96 988.40 19.52 o -3 0 1 4212.12 4116.36 39.95 o -1 0 1 8678.17 8954.25 79.72 o 1 0 1 3948.98 4388.19 38.12 o 3 0 1 9742.55 9201.53 76.96 o 5 0 1 7869.65 7670.68 95.44 o -7 1 1 208.77 211.59 30.75 o -6 1 1 4577.23 4663.40 71.95 o -5 1 1 611.54 620.40 9.79 o -4 1 1 9200.03 9046.19 59.60 o -3 1 1 4465.79 4523.89 27.96 o -2 1 1 9720.05 9690.35 57.34 o -1 1 1 6018.44 6505.33 39.20 o 1 1 1 2165.16 2429.54 15.32 o 2 1 1 16.46 15.05 2.07 o 3 1 1 881.42 882.52 7.99 o 4 1 1 24.86 39.74 3.27 o 5 1 1 64.35 61.07 5.63 o 6 1 1 172.32 193.62 15.75 o -6 2 1 49.58 66.42 13.25 o -5 2 1 559.95 566.28 10.44 o -4 2 1 487.16 481.55 6.97 o -3 2 1 2850.77 2884.94 20.15 o -2 2 1 3190.72 3206.18 20.15 o -1 2 1 3383.92 3714.83 22.35 o 0 2 1 6078.56 6645.71 57.98 o 1 2 1 9543.04 9813.44 60.74 o 2 2 1 11558.35 11351.91 65.62 o 3 2 1 4575.35 4552.85 29.56 o 4 2 1 8369.49 8114.31 60.07 o 5 2 1 1184.30 1205.39 16.84 o 6 2 1 3014.16 3056.81 68.00 o -6 3 1 37.02 44.30 12.56 o -5 3 1 10218.85 9976.50 89.70 o -4 3 1 134.09 153.01 4.45 o -3 3 1 16794.56 16461.79 99.31 o -2 3 1 1459.13 1466.08 10.45 o -1 3 1 22250.70 21856.00 136.79 o 0 3 1 7121.08 7220.59 55.95 o 1 3 1 6991.88 7161.94 48.30 o 2 3 1 738.73 789.64 6.48 o 3 3 1 78.53 69.93 3.21 o 4 3 1 1.38 8.37 2.99 o 5 3 1 82.00 111.65 7.25 o 6 3 1 2.47 8.11 13.02 o -6 4 1 18.45 12.74 12.58 o -5 4 1 434.02 469.74 11.98 o -4 4 1 673.52 674.44 8.41 o -3 4 1 1644.98 1677.00 12.92 o -2 4 1 1983.62 1910.78 13.08 o -1 4 1 1273.28 1322.63 9.29 o 0 4 1 7062.91 7059.00 56.16 o 1 4 1 1534.22 1601.32 12.76 o 2 4 1 16632.37 16596.95 107.52 o 3 4 1 853.18 817.91 8.25 o 4 4 1 11097.65 10987.23 75.47 o 5 4 1 371.38 343.19 11.41 o 6 4 1 4908.35 4788.83 73.83 o -6 5 1 2883.16 2875.87 55.37 o -5 5 1 3813.70 3752.55 48.00 o -4 5 1 5736.92 5717.56 40.05 o -3 5 1 8023.56 8212.91 53.36 o -2 5 1 8517.14 8471.66 51.57 o -1 5 1 10056.25 10208.38 72.41 o 0 5 1 8641.21 8827.86 69.91 o 1 5 1 4551.16 4789.47 34.96 o 2 5 1 961.71 920.40 8.11 o 3 5 1 1093.56 1151.59 11.58 o 4 5 1 80.86 98.89 4.09 o 5 5 1 35.30 47.01 8.43 o 6 5 1 192.75 205.22 16.18 o -6 6 1 10.68 14.44 12.45 o -5 6 1 242.58 276.31 13.06 o -4 6 1 77.03 90.55 4.48 o -3 6 1 2140.49 2108.84 16.86 o -2 6 1 983.46 1052.96 9.10 o -1 6 1 7322.86 7199.60 55.65 o 0 6 1 1106.12 1168.36 12.04 o 1 6 1 13414.11 13322.54 114.05 o 2 6 1 47.53 54.49 2.42 o 3 6 1 11803.10 11828.39 95.02 o 4 6 1 184.89 205.06 7.11 o 5 6 1 5497.28 5474.40 72.39 o 6 6 1 82.51 105.65 17.10 o -6 7 1 4036.27 4019.73 81.99 o -5 7 1 1266.45 1200.95 23.72 o -4 7 1 9241.65 9403.68 88.27 o -3 7 1 1823.99 1892.99 16.37 o -2 7 1 11521.77 11626.48 88.54 o -1 7 1 1553.68 1600.76 13.79 o 0 7 1 3819.58 3846.68 33.23 o 1 7 1 297.20 335.16 5.99 o 2 7 1 370.66 402.23 5.68 o 3 7 1 1.39 5.17 3.06 o 4 7 1 2.82 10.53 5.50 o 5 7 1 19.06 15.60 8.89 o 6 7 1 257.92 332.36 29.19 o -5 8 1 246.35 268.30 13.81 o -4 8 1 329.17 353.63 10.26 o -3 8 1 1179.78 1222.65 14.93 o -2 8 1 3211.12 3190.14 27.92 o -1 8 1 2909.69 2957.02 26.46 o 0 8 1 5281.98 5282.60 42.92 o 1 8 1 2884.93 2792.33 29.38 o 2 8 1 4195.68 4220.73 33.10 o 3 8 1 2774.05 2776.04 26.45 o 4 8 1 3845.66 3873.42 70.41 o 5 8 1 1939.85 1988.47 35.96 o -5 9 1 4966.69 5109.68 82.09 o -4 9 1 19.05 33.10 7.39 o -3 9 1 10567.52 10444.58 96.24 o -2 9 1 5.54 6.90 3.44 o -1 9 1 9959.79 9979.34 79.72 o 0 9 1 106.32 96.49 3.63 o 1 9 1 3977.13 4068.79 35.60 o 2 9 1 153.24 164.51 4.60 o 3 9 1 947.84 987.24 13.66 o 4 9 1 91.19 86.13 8.14 o 5 9 1 0.77 16.65 11.02 o -5 10 1 98.54 75.75 14.58 o -4 10 1 203.36 223.07 10.77 o -3 10 1 23.24 19.63 5.75 o -2 10 1 796.12 831.70 13.43 o -1 10 1 232.85 247.49 5.66 o 0 10 1 3476.36 3468.79 30.74 o 1 10 1 570.08 584.73 8.11 o 2 10 1 6793.33 6739.46 66.52 o 3 10 1 952.14 954.22 15.06 o 4 10 1 5283.85 5225.55 67.12 o 5 10 1 669.28 655.20 26.10 o -4 11 1 2634.47 2561.52 41.86 o -3 11 1 1605.57 1633.46 29.67 o -2 11 1 3061.11 3008.96 39.98 o -1 11 1 1985.46 1977.94 20.74 o 0 11 1 1797.51 1757.56 19.64 o 1 11 1 1159.93 1129.56 15.35 o 2 11 1 318.47 350.05 10.92 o 3 11 1 24.38 22.43 7.95 o 4 11 1 1.80 9.51 8.05 o -4 12 1 71.80 67.20 17.46 o -3 12 1 1734.64 1738.06 35.11 o -2 12 1 174.08 180.85 8.68 o -1 12 1 1931.79 2006.76 26.92 o 0 12 1 281.43 279.32 7.49 o 1 12 1 2846.52 2821.52 40.77 o 2 12 1 274.19 283.26 10.92 o 3 12 1 2138.88 2133.25 40.07 o 4 12 1 191.53 226.70 15.75 o -3 13 1 227.99 212.90 15.15 o -2 13 1 1480.09 1447.02 28.64 o -1 13 1 258.74 274.74 10.16 o 0 13 1 579.90 588.37 16.81 o 1 13 1 42.61 47.98 8.61 o 2 13 1 73.87 104.64 14.82 o 3 13 1 68.73 72.27 10.11 o -2 14 1 75.16 84.12 12.16 o -1 14 1 1015.83 995.96 22.86 o 0 14 1 483.06 494.97 15.14 o 1 14 1 971.14 987.66 35.62 o 2 14 1 1253.52 1237.34 84.90 o -1 15 1 1602.15 1626.07 47.26 o 0 15 1 53.32 50.03 9.22 o 1 15 1 613.51 633.02 28.27 o -6 0 2 2451.54 2463.92 57.44 o -4 0 2 1706.35 1670.51 20.14 o -2 0 2 219.60 240.00 6.77 o 0 0 2 57.69 69.16 2.83 o 2 0 2 2277.61 2265.09 21.78 o 4 0 2 6273.99 6340.17 61.07 o 6 0 2 3943.99 3951.65 100.36 o -7 1 2 878.44 983.05 49.52 o -6 1 2 802.54 810.28 30.84 o -5 1 2 3101.56 3114.49 28.10 o -4 1 2 3751.21 3701.91 26.73 o -3 1 2 8319.94 8170.56 51.92 o -2 1 2 3710.93 3668.76 23.95 o -1 1 2 19421.31 19157.39 125.89 o 0 1 2 3741.11 3941.89 24.78 o 1 1 2 26670.34 25564.91 157.14 o 2 1 2 3694.23 3822.49 24.55 o 3 1 2 10319.58 10320.02 63.66 o 4 1 2 809.03 828.33 9.15 o 5 1 2 1642.94 1731.83 21.55 o 6 1 2 130.12 134.37 15.45 o -6 2 2 554.68 564.27 22.86 o -5 2 2 3473.51 3378.49 33.41 o -4 2 2 590.69 580.87 7.47 o -3 2 2 416.01 454.58 5.52 o -2 2 2 50.39 68.82 1.96 o -1 2 2 3401.06 3534.74 21.90 o 0 2 2 4482.02 4547.65 36.74 o 1 2 2 9489.22 10127.81 65.96 o 2 2 2 2778.48 2846.46 18.77 o 3 2 2 7849.22 7841.76 47.94 o 4 2 2 1450.46 1488.02 13.21 o 5 2 2 4056.10 3975.64 47.13 o 6 2 2 1480.15 1423.70 41.39 o -6 3 2 3734.16 3764.65 68.85 o -5 3 2 73.30 96.78 6.33 o -4 3 2 9811.47 9741.39 65.37 o -3 3 2 0.27 0.79 2.18 o -2 3 2 25724.21 25481.79 154.70 o -1 3 2 154.86 183.70 2.46 o 0 3 2 35833.01 33532.59 275.33 o 1 3 2 705.57 789.75 6.84 o 2 3 2 12115.06 11980.19 72.53 o 3 3 2 30.36 38.47 2.52 o 4 3 2 3112.75 3105.53 24.42 o 5 3 2 162.56 161.48 9.13 o 6 3 2 182.72 231.91 20.65 o -6 4 2 702.62 635.86 28.30 o -5 4 2 233.66 270.31 9.32 o -4 4 2 1041.30 1076.32 10.66 o -3 4 2 4.39 8.17 2.23 o -2 4 2 1206.96 1300.74 9.94 o -1 4 2 2887.32 3075.07 21.06 o 0 4 2 234.06 270.33 6.02 o 1 4 2 7310.07 7592.79 56.66 o 2 4 2 1187.10 1261.03 10.55 o 3 4 2 5060.52 5129.04 35.62 o 4 4 2 1264.86 1258.61 12.81 o 5 4 2 4402.98 4371.24 59.88 o 6 4 2 947.02 980.19 26.78 o -6 5 2 1410.62 1325.17 40.23 o -5 5 2 1912.65 1884.18 31.02 o -4 5 2 2715.00 2724.33 21.41 o -3 5 2 3283.48 3160.78 23.02 o -2 5 2 3428.71 3267.21 21.80 o -1 5 2 7200.73 7223.80 50.11 o 0 5 2 4199.53 4185.78 42.87 o 1 5 2 7047.57 6967.77 56.41 o 2 5 2 4714.05 4691.83 32.18 o 3 5 2 3935.94 3952.98 30.08 o 4 5 2 1205.55 1207.64 13.91 o 5 5 2 1707.13 1685.54 35.04 o 6 5 2 119.98 113.60 17.42 o -6 6 2 1203.80 1238.26 32.73 o -5 6 2 35.10 37.00 8.16 o -4 6 2 432.86 438.26 7.89 o -3 6 2 85.79 97.28 3.39 o -2 6 2 347.23 362.71 4.99 o -1 6 2 350.00 387.41 4.59 o 0 6 2 2915.57 3015.77 30.59 o 1 6 2 405.74 388.58 7.29 o 2 6 2 3472.18 3509.15 25.34 o 3 6 2 907.62 905.77 9.81 o 4 6 2 3296.88 3294.91 43.83 o 5 6 2 294.94 341.56 13.48 o 6 6 2 2898.56 2879.18 64.04 o -6 7 2 237.99 237.66 17.73 o -5 7 2 3371.80 3398.48 48.52 o -4 7 2 305.18 316.29 8.71 o -3 7 2 8089.13 8034.96 55.29 o -2 7 2 767.24 745.43 8.86 o -1 7 2 9383.42 9062.90 67.40 o 0 7 2 1878.07 2011.89 20.39 o 1 7 2 10408.07 10099.71 97.28 o 2 7 2 1055.67 1079.50 10.07 o 3 7 2 5014.79 5059.51 38.95 o 4 7 2 223.03 228.23 8.64 o 5 7 2 786.30 780.12 20.76 o -6 8 2 247.25 292.78 21.72 o -5 8 2 658.99 677.36 20.32 o -4 8 2 100.79 103.58 7.76 o -3 8 2 0.46 6.54 3.76 o -2 8 2 40.96 52.32 3.67 o -1 8 2 1194.27 1264.87 13.17 o 0 8 2 212.97 200.34 8.26 o 1 8 2 3028.29 3129.36 35.76 o 2 8 2 1104.40 1096.68 10.74 o 3 8 2 4969.38 5024.94 44.64 o 4 8 2 1635.75 1617.90 24.33 o 5 8 2 3196.41 3173.30 50.84 o -5 9 2 38.55 52.09 10.82 o -4 9 2 4597.12 4608.75 60.75 o -3 9 2 61.20 77.10 6.30 o -2 9 2 6350.39 6314.27 54.71 o -1 9 2 459.07 439.23 7.30 o 0 9 2 7157.23 6924.30 78.58 o 1 9 2 448.14 464.45 12.94 o 2 9 2 5744.85 5693.59 55.76 o 3 9 2 492.52 522.22 18.12 o 4 9 2 1275.13 1329.70 23.25 o 5 9 2 360.44 369.48 18.65 o -5 10 2 438.41 472.49 22.36 o -4 10 2 2.83 8.87 8.25 o -3 10 2 0.79 5.40 6.27 o -2 10 2 433.32 437.89 8.80 o -1 10 2 1138.71 1202.01 12.83 o 0 10 2 253.03 263.66 7.66 o 1 10 2 3206.65 3166.76 46.32 o 2 10 2 185.59 185.03 9.00 o 3 10 2 2791.22 2815.80 32.29 o 4 10 2 223.35 232.54 11.13 o 5 10 2 2231.59 2221.37 49.32 o -4 11 2 2362.44 2389.79 40.16 o -3 11 2 1145.90 1202.86 24.69 o -2 11 2 5418.10 5348.92 62.25 o -1 11 2 2275.95 2255.73 25.25 o 0 11 2 4875.65 4828.01 54.58 o 1 11 2 2461.38 2476.96 33.83 o 2 11 2 1556.04 1551.18 24.56 o 3 11 2 1160.55 1229.05 31.00 o 4 11 2 608.28 586.11 17.51 o -4 12 2 607.41 558.97 30.45 o -3 12 2 27.76 30.11 8.69 o -2 12 2 118.65 115.50 8.02 o -1 12 2 2.01 1.21 5.51 o 0 12 2 727.35 743.65 14.31 o 1 12 2 88.97 102.48 8.12 o 2 12 2 2079.93 2062.83 33.48 o 3 12 2 107.01 126.03 13.39 o 4 12 2 2226.72 2197.90 97.72 o -3 13 2 1966.65 1976.73 46.04 o -2 13 2 401.49 402.57 14.23 o -1 13 2 4133.07 4084.19 58.17 o 0 13 2 443.89 428.22 13.35 o 1 13 2 4270.93 4250.85 80.96 o 2 13 2 18.20 23.33 10.54 o 3 13 2 2329.75 2282.99 59.65 o -2 14 2 0.19 -2.71 10.94 o -1 14 2 271.09 293.60 13.05 o 0 14 2 1.67 1.66 9.98 o 1 14 2 931.30 921.74 30.61 o 2 14 2 85.84 114.36 21.37 o -1 15 2 175.41 187.44 13.29 o 0 15 2 1851.99 1932.73 106.53 o -7 0 3 4165.64 4433.08 170.04 o -5 0 3 7257.52 7223.47 78.16 o -3 0 3 8213.90 8087.17 67.98 o -1 0 3 6809.29 6969.64 60.01 o 1 0 3 155.00 172.31 4.12 o 3 0 3 1972.93 2098.85 23.18 o 5 0 3 934.36 1003.58 21.20 o -7 1 3 373.10 422.59 37.00 o -6 1 3 901.43 953.07 28.69 o -5 1 3 2647.29 2628.66 25.56 o -4 1 3 6446.49 6391.59 44.42 o -3 1 3 4021.16 4094.72 27.56 o -2 1 3 23585.37 22952.01 130.61 o -1 1 3 5129.76 5135.35 31.67 o 1 1 3 6183.20 6071.27 37.36 o 2 1 3 25281.11 24386.36 149.50 o 3 1 3 2204.76 2222.34 16.61 o 4 1 3 10357.36 10074.53 68.03 o 5 1 3 1500.06 1473.21 21.61 o 6 1 3 3926.66 3887.48 98.28 o -6 2 3 1688.90 1663.78 39.13 o -5 2 3 1781.43 1791.39 21.08 o -4 2 3 2069.05 1981.04 17.61 o -3 2 3 5446.95 5536.66 35.36 o -2 2 3 2982.73 2940.12 20.32 o -1 2 3 4901.02 5159.22 31.74 o 0 2 3 4256.23 4457.75 31.50 o 1 2 3 1962.37 2158.37 14.39 o 2 2 3 194.42 189.87 3.21 o 3 2 3 2.12 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