#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:01:52 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181213 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/92/2229257.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_2229257_Fobs loop_ _publ_author_name 'Hu, Jin-Gang' _publ_section_title ; 2-Methoxyethanaminium periodate 18-crown-6 clathrate ; _journal_coeditor_code VM2071 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o472 _journal_page_last o473 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.810 _cell_angle_gamma 90.000 _cell_length_a 13.1180 _cell_length_b 8.4229 _cell_length_c 22.1760 _exptl_crystal_F_000 1088.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file vm2071Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1) New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 311.76 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 2 0 0 53273.91 45770.55 1439.88 o 3 0 0 37430.60 30084.57 3833.57 o 4 0 0 3077.69 3825.41 370.73 o 5 0 0 9266.41 10928.71 945.86 o 6 0 0 14800.75 15759.49 808.89 o 7 0 0 5720.49 6172.87 299.82 o 8 0 0 58.90 138.71 19.89 o 9 0 0 7898.63 8467.31 488.39 o 10 0 0 77.03 102.74 10.49 o 11 0 0 1218.38 1069.67 56.40 o 12 0 0 104.99 194.53 62.73 o 13 0 0 769.33 660.10 60.92 o 14 0 0 82.36 92.37 32.20 o 15 0 0 176.57 154.27 42.77 o 2 1 0 3082.63 2933.80 41.12 o 3 1 0 15881.52 17763.45 523.77 o 4 1 0 23720.98 23240.88 934.77 o 5 1 0 5789.12 5897.56 167.32 o 6 1 0 13790.30 14107.48 536.56 o 7 1 0 15.77 39.08 7.18 o 8 1 0 4998.53 4729.65 154.27 o 9 1 0 96.81 124.05 12.76 o 10 1 0 1931.86 1803.87 66.00 o 11 1 0 11.35 25.05 7.95 o 12 1 0 805.84 723.31 35.81 o 13 1 0 185.98 218.07 16.34 o 14 1 0 291.15 307.63 33.39 o 15 1 0 131.24 154.61 22.68 o 0 2 0 91293.55 74724.64 3993.93 o 1 2 0 1453.67 1394.00 27.22 o 2 2 0 29274.34 30309.67 797.53 o 3 2 0 6678.33 6839.96 219.33 o 4 2 0 15256.12 15432.42 383.34 o 5 2 0 9370.34 9258.60 241.69 o 6 2 0 5491.16 5087.36 154.99 o 7 2 0 7504.07 8520.75 524.76 o 8 2 0 661.11 610.29 29.27 o 9 2 0 5720.46 6041.12 281.96 o 10 2 0 10.59 27.45 8.56 o 11 2 0 1735.32 1627.64 127.61 o 12 2 0 300.78 308.93 27.37 o 13 2 0 505.91 474.90 35.60 o 14 2 0 114.31 161.07 19.98 o 15 2 0 116.06 88.14 20.45 o 1 3 0 730.94 663.47 14.72 o 2 3 0 2403.80 2816.46 65.24 o 3 3 0 7498.37 7719.59 211.52 o 4 3 0 249.87 284.64 14.31 o 5 3 0 6456.01 6116.42 194.91 o 6 3 0 3464.27 3529.67 124.45 o 7 3 0 1340.54 1268.90 51.39 o 8 3 0 5203.88 5233.40 271.22 o 9 3 0 0.95 2.88 4.49 o 10 3 0 1656.32 1518.30 84.50 o 11 3 0 120.90 136.85 22.72 o 12 3 0 658.46 646.86 45.94 o 13 3 0 113.91 124.39 17.57 o 14 3 0 271.89 273.45 28.03 o 15 3 0 84.64 119.00 22.25 o 0 4 0 84.73 76.41 6.64 o 1 4 0 449.86 651.30 17.90 o 2 4 0 13664.82 14489.51 537.65 o 3 4 0 105.04 154.45 6.76 o 4 4 0 8956.06 9313.17 306.56 o 5 4 0 2921.66 2996.77 175.63 o 6 4 0 1423.94 1631.61 73.62 o 7 4 0 2150.38 2068.75 79.34 o 8 4 0 957.98 824.32 37.16 o 9 4 0 943.71 936.89 90.82 o 10 4 0 89.66 67.74 13.72 o 11 4 0 747.22 736.88 52.81 o 12 4 0 16.48 48.23 12.28 o 13 4 0 119.80 91.00 16.23 o 14 4 0 101.73 121.02 19.55 o 1 5 0 7338.40 7631.36 286.05 o 2 5 0 795.66 970.12 32.45 o 3 5 0 2948.62 2979.79 99.99 o 4 5 0 1171.09 1346.41 44.57 o 5 5 0 421.27 364.69 17.54 o 6 5 0 588.29 556.28 42.89 o 7 5 0 694.93 592.08 27.48 o 8 5 0 289.57 298.95 24.71 o 9 5 0 17.27 27.19 9.23 o 10 5 0 803.92 951.77 72.92 o 11 5 0 65.09 94.59 18.52 o 12 5 0 266.19 244.90 26.92 o 13 5 0 8.19 28.35 11.83 o 14 5 0 23.30 9.57 10.86 o 0 6 0 440.96 502.76 31.14 o 1 6 0 574.67 562.67 24.00 o 2 6 0 2509.40 2586.25 96.91 o 3 6 0 61.01 45.02 5.91 o 4 6 0 366.72 358.69 19.67 o 5 6 0 1020.10 1061.05 47.23 o 6 6 0 70.91 63.08 12.82 o 7 6 0 499.21 548.24 40.10 o 8 6 0 11.01 -2.26 7.08 o 9 6 0 27.95 41.36 12.26 o 10 6 0 0.01 23.56 14.91 o 11 6 0 183.36 184.30 27.90 o 12 6 0 41.14 31.96 13.22 o 13 6 0 59.59 27.46 12.84 o 1 7 0 1018.25 827.70 45.33 o 2 7 0 328.54 289.60 19.09 o 3 7 0 263.60 217.25 13.97 o 4 7 0 342.52 305.20 16.36 o 5 7 0 25.05 8.73 6.26 o 6 7 0 403.21 465.83 44.50 o 7 7 0 148.99 113.47 17.10 o 8 7 0 137.81 153.80 20.19 o 9 7 0 5.53 -11.33 11.33 o 10 7 0 85.37 72.41 17.09 o 11 7 0 10.26 18.19 11.17 o 12 7 0 36.38 24.62 14.15 o 0 8 0 2.68 9.76 9.59 o 1 8 0 0.01 7.18 5.95 o 2 8 0 186.06 163.26 12.60 o 3 8 0 19.68 75.67 9.92 o 4 8 0 130.02 92.19 13.78 o 5 8 0 9.19 0.34 7.37 o 6 8 0 0.13 21.84 13.86 o 7 8 0 39.44 17.24 10.59 o 8 8 0 0.05 4.13 9.70 o 9 8 0 4.52 36.14 23.82 o 10 8 0 0.95 7.92 10.66 o 1 9 0 9.48 3.77 5.30 o 2 9 0 18.35 17.72 6.26 o 3 9 0 85.42 51.63 13.39 o 4 9 0 16.52 29.57 11.52 o 5 9 0 81.19 46.42 19.71 o 6 9 0 10.71 12.73 10.18 o 7 9 0 25.83 0.70 10.47 o 8 9 0 38.84 49.37 29.13 o 0 10 0 17.82 7.64 8.74 o 1 10 0 0.35 26.71 12.97 o 2 10 0 9.24 43.64 18.94 o 3 10 0 1.88 17.89 9.29 o 4 10 0 0.12 5.46 10.23 o 5 10 0 18.04 30.50 12.84 o 6 10 0 1.87 10.40 11.27 o -15 1 1 17.08 22.69 16.22 o -14 1 1 2.23 3.47 8.29 o -13 1 1 11.24 6.59 5.84 o -12 1 1 0.64 0.26 5.01 o -11 1 1 65.84 80.34 6.99 o -10 1 1 473.21 457.36 18.59 o -9 1 1 0.79 3.84 5.48 o -8 1 1 1204.84 1260.48 37.03 o -7 1 1 816.93 896.71 25.02 o -6 1 1 232.35 230.55 9.69 o -5 1 1 289.46 377.07 22.62 o -4 1 1 33.25 95.84 5.59 o -3 1 1 9511.48 9628.98 185.16 o -2 1 1 2766.45 2689.65 68.40 o 1 1 1 89.92 98.10 3.21 o 2 1 1 107.30 100.98 1.45 o 3 1 1 6818.02 6545.39 141.51 o 4 1 1 432.41 360.45 14.36 o 5 1 1 946.53 1018.22 51.33 o 6 1 1 67.61 29.06 3.73 o 7 1 1 1117.35 1125.30 36.06 o 8 1 1 418.75 395.15 26.95 o 9 1 1 4.65 15.88 4.59 o 10 1 1 61.02 91.67 11.52 o 11 1 1 13.14 25.31 9.86 o 12 1 1 1.06 -3.18 5.99 o 13 1 1 0.11 1.48 6.01 o 14 1 1 5.79 38.68 20.67 o 15 1 1 0.35 -14.61 14.61 o -15 2 1 10.94 31.67 14.94 o -14 2 1 46.50 54.55 11.89 o -13 2 1 28.78 14.17 6.51 o -12 2 1 141.46 158.40 18.15 o -11 2 1 119.05 109.64 12.78 o -10 2 1 11.97 24.06 8.75 o -9 2 1 254.23 272.46 19.35 o -8 2 1 3450.11 3493.60 127.49 o -7 2 1 343.95 362.35 14.22 o -6 2 1 32.77 71.70 10.41 o -5 2 1 1389.87 1378.65 38.39 o -4 2 1 1134.70 1146.70 27.46 o -3 2 1 3063.62 3028.43 117.64 o -2 2 1 16440.02 17577.77 680.48 o -1 2 1 12465.26 14167.10 394.21 o 0 2 1 1327.22 1232.49 24.27 o 1 2 1 69237.08 59021.37 1837.14 o 2 2 1 791.01 846.16 17.40 o 3 2 1 692.11 758.52 23.66 o 4 2 1 896.20 812.43 15.30 o 5 2 1 191.93 154.21 6.30 o 6 2 1 276.95 217.00 10.42 o 7 2 1 123.35 124.70 11.21 o 8 2 1 571.87 674.96 22.05 o 9 2 1 95.48 95.62 6.56 o 10 2 1 61.45 80.76 8.09 o 11 2 1 211.07 233.78 15.71 o 12 2 1 29.34 45.25 10.10 o 13 2 1 124.51 123.05 16.96 o 14 2 1 7.27 7.57 8.46 o 15 2 1 22.04 22.78 13.19 o -15 3 1 15.53 107.19 65.03 o -14 3 1 19.61 21.44 10.53 o -13 3 1 208.68 224.01 23.08 o -12 3 1 3.68 -1.95 6.43 o -11 3 1 221.18 276.12 19.13 o -10 3 1 189.35 210.57 19.47 o -9 3 1 52.90 23.50 4.73 o -8 3 1 1521.17 1485.77 85.62 o -7 3 1 83.96 84.76 13.52 o -6 3 1 224.68 154.60 8.47 o -5 3 1 89.46 90.13 6.43 o -4 3 1 2425.15 2424.10 67.27 o -3 3 1 936.59 1060.30 48.75 o -2 3 1 7158.78 7452.08 205.73 o -1 3 1 2084.91 2036.16 46.29 o 0 3 1 2148.49 1655.89 36.32 o 1 3 1 2511.17 2700.94 63.19 o 2 3 1 8.25 46.09 6.15 o 3 3 1 47.30 57.75 3.90 o 4 3 1 16.25 16.69 2.15 o 5 3 1 2861.03 2715.89 64.54 o 6 3 1 439.55 401.36 15.03 o 7 3 1 2980.22 2935.20 123.06 o 8 3 1 56.62 84.38 17.18 o 9 3 1 575.35 625.53 27.13 o 10 3 1 145.70 152.67 11.46 o 11 3 1 116.08 128.29 17.03 o 12 3 1 2.45 -3.52 7.70 o 13 3 1 4.76 43.81 11.77 o 14 3 1 24.21 42.23 12.48 o -14 4 1 53.10 81.14 16.67 o -13 4 1 8.06 17.25 9.49 o -12 4 1 155.60 218.36 23.12 o -11 4 1 214.58 218.71 23.51 o -10 4 1 229.42 226.88 15.76 o -9 4 1 46.15 38.31 9.10 o -8 4 1 2771.10 2965.29 130.36 o -7 4 1 511.87 504.05 23.17 o -6 4 1 807.10 781.95 31.46 o -5 4 1 2166.26 2052.33 76.36 o -4 4 1 25.40 38.37 3.36 o -3 4 1 2805.63 2604.82 71.31 o -2 4 1 319.31 484.66 14.51 o -1 4 1 118.80 95.25 5.17 o 0 4 1 2331.91 2246.13 62.25 o 1 4 1 5612.48 5182.85 161.06 o 2 4 1 159.63 172.22 7.04 o 3 4 1 1252.49 1214.23 32.50 o 4 4 1 3255.64 3264.62 90.50 o 5 4 1 408.79 373.00 10.42 o 6 4 1 1081.91 1089.86 44.13 o 7 4 1 4.64 28.61 5.99 o 8 4 1 543.39 578.17 37.43 o 9 4 1 37.37 67.28 11.70 o 10 4 1 544.70 597.62 44.08 o 11 4 1 63.01 94.29 16.60 o 12 4 1 88.83 134.85 19.65 o 13 4 1 221.85 313.16 33.75 o 14 4 1 1.97 40.80 13.17 o -14 5 1 0.08 11.00 9.94 o -13 5 1 181.32 237.48 27.47 o -12 5 1 1.82 1.40 8.82 o -11 5 1 240.76 335.69 32.47 o -10 5 1 111.41 167.21 21.21 o -9 5 1 118.08 193.40 19.03 o -8 5 1 895.36 837.18 38.65 o -7 5 1 1522.76 1677.32 73.06 o -6 5 1 1215.07 1226.93 60.27 o -5 5 1 307.99 320.86 15.97 o -4 5 1 3875.05 4161.32 144.60 o -3 5 1 951.54 885.02 29.37 o -2 5 1 5098.18 5123.15 182.00 o -1 5 1 783.87 710.56 24.73 o 0 5 1 1380.52 1201.56 39.40 o 1 5 1 1685.70 1712.99 55.73 o 2 5 1 444.89 335.98 13.28 o 3 5 1 2147.64 2306.95 76.45 o 4 5 1 93.43 100.10 6.60 o 5 5 1 1064.48 1037.17 30.81 o 6 5 1 130.67 113.25 8.14 o 7 5 1 725.46 818.58 51.38 o 8 5 1 9.69 10.42 8.20 o 9 5 1 331.77 383.57 31.33 o 10 5 1 163.73 256.40 27.42 o 11 5 1 144.93 168.01 21.84 o 12 5 1 81.22 91.61 20.05 o 13 5 1 23.60 32.29 13.86 o -13 6 1 14.06 46.05 14.46 o -12 6 1 140.88 219.75 28.58 o -11 6 1 1.34 3.58 10.95 o -10 6 1 336.74 376.37 34.21 o -9 6 1 81.81 80.68 14.19 o -8 6 1 287.40 362.15 30.27 o -7 6 1 743.62 798.68 54.62 o -6 6 1 341.48 387.47 23.56 o -5 6 1 1528.91 1714.22 79.51 o -4 6 1 412.21 483.85 20.85 o -3 6 1 2153.55 2269.60 86.52 o -2 6 1 0.16 14.40 9.13 o -1 6 1 2521.94 2649.70 100.16 o 0 6 1 12.54 17.18 7.11 o 1 6 1 858.98 747.17 29.32 o 2 6 1 369.04 437.58 19.38 o 3 6 1 434.10 432.70 19.30 o 4 6 1 810.23 909.53 32.99 o 5 6 1 6.67 11.02 4.56 o 6 6 1 717.20 838.79 67.12 o 7 6 1 48.21 95.12 17.00 o 8 6 1 352.72 402.75 36.07 o 9 6 1 150.85 205.18 26.12 o 10 6 1 261.95 271.98 28.85 o 11 6 1 101.04 159.32 23.85 o 12 6 1 76.54 113.40 21.14 o -12 7 1 3.56 -2.02 10.70 o -11 7 1 100.50 162.26 25.95 o -10 7 1 91.28 77.98 16.61 o -9 7 1 452.81 615.25 52.32 o -8 7 1 199.06 232.73 25.62 o -7 7 1 28.31 85.52 14.67 o -6 7 1 307.86 330.32 27.76 o -5 7 1 5.83 44.46 16.89 o -4 7 1 405.78 455.36 30.30 o -3 7 1 43.45 79.89 8.40 o -2 7 1 882.11 952.05 41.61 o -1 7 1 177.25 187.37 12.85 o 0 7 1 991.09 1076.24 47.95 o 1 7 1 785.66 866.19 38.36 o 2 7 1 1140.69 1095.90 46.35 o 3 7 1 984.31 1014.48 41.13 o 4 7 1 375.52 347.82 17.31 o 5 7 1 989.24 1108.74 69.74 o 6 7 1 10.55 32.24 10.02 o 7 7 1 553.24 709.19 57.72 o 8 7 1 8.16 -8.10 9.38 o 9 7 1 69.56 101.41 18.94 o 10 7 1 17.16 59.15 14.91 o 11 7 1 46.09 87.60 17.05 o -10 8 1 173.49 215.58 29.24 o -9 8 1 23.49 34.13 20.95 o -8 8 1 1.15 11.11 9.59 o -7 8 1 106.49 134.22 19.40 o -6 8 1 6.27 26.47 11.18 o -5 8 1 241.45 249.79 24.57 o -4 8 1 79.97 122.55 12.41 o -3 8 1 268.79 310.45 18.54 o -2 8 1 158.62 154.74 14.52 o -1 8 1 666.09 669.14 32.23 o 0 8 1 81.42 64.63 8.47 o 1 8 1 103.71 109.48 11.16 o 2 8 1 351.76 362.33 23.73 o 3 8 1 339.38 321.68 19.21 o 4 8 1 261.34 289.61 25.48 o 5 8 1 30.17 28.20 10.01 o 6 8 1 498.11 598.15 49.91 o 7 8 1 5.07 48.16 14.43 o 8 8 1 205.05 234.54 30.24 o 9 8 1 29.15 66.12 17.09 o 10 8 1 27.98 52.42 15.47 o -9 9 1 57.93 96.44 25.07 o -8 9 1 5.73 26.93 12.10 o -7 9 1 28.81 67.94 16.38 o -6 9 1 236.12 220.90 25.91 o -5 9 1 29.07 66.92 14.50 o -4 9 1 149.28 160.58 20.77 o -3 9 1 2.40 -1.44 6.16 o -2 9 1 198.56 187.31 15.69 o -1 9 1 2.48 5.22 5.33 o 0 9 1 283.58 287.95 19.61 o 1 9 1 33.51 54.60 9.02 o 2 9 1 153.44 153.25 15.89 o 3 9 1 239.38 260.91 35.31 o 4 9 1 54.47 56.60 13.25 o 5 9 1 75.81 134.49 27.89 o 6 9 1 1.90 8.04 10.40 o 7 9 1 149.70 169.96 35.24 o 8 9 1 0.15 1.90 10.32 o -6 10 1 39.85 38.73 15.80 o -5 10 1 37.33 60.52 15.50 o -4 10 1 15.96 38.37 14.78 o -3 10 1 94.99 82.29 15.27 o -2 10 1 59.67 50.56 13.50 o -1 10 1 164.27 151.39 18.43 o 0 10 1 25.00 19.89 8.89 o 1 10 1 1.33 -3.78 10.08 o 2 10 1 46.37 37.06 13.11 o 3 10 1 26.72 5.31 8.77 o 4 10 1 22.23 23.83 12.00 o 5 10 1 29.70 32.45 14.33 o 6 10 1 21.35 20.58 12.32 o -16 0 2 1.63 -9.13 18.74 o -15 0 2 315.85 308.98 40.23 o -14 0 2 3.31 -2.90 9.70 o -13 0 2 958.67 993.46 85.09 o -12 0 2 755.86 616.38 36.57 o -11 0 2 1206.04 1284.35 70.58 o -10 0 2 2916.07 2701.69 139.53 o -9 0 2 53.77 91.99 12.19 o -8 0 2 10858.35 12771.42 853.57 o -7 0 2 9620.55 9620.05 462.04 o -6 0 2 2601.66 3064.82 111.33 o -5 0 2 16.79 40.84 10.76 o -4 0 2 27718.35 26163.92 1131.40 o -3 0 2 39140.76 34322.42 1352.07 o -2 0 2 15191.90 13277.25 320.26 o 1 0 2 25544.38 21657.58 887.00 o 2 0 2 14912.09 19981.45 2648.08 o 3 0 2 40367.32 41667.95 2590.57 o 4 0 2 743.66 681.29 45.18 o 5 0 2 34662.49 31737.62 1789.36 o 6 0 2 601.65 525.67 22.18 o 7 0 2 11483.22 12663.61 721.40 o 8 0 2 2582.16 2577.37 123.42 o 9 0 2 4843.46 4812.46 263.71 o 10 0 2 1886.63 1844.78 97.54 o 11 0 2 426.07 326.42 21.38 o 12 0 2 823.33 773.11 50.68 o 13 0 2 25.44 54.59 15.59 o 14 0 2 430.81 438.30 80.26 o 15 0 2 12.82 -4.33 17.78 o -16 1 2 283.55 296.81 46.42 o -15 1 2 17.55 28.79 13.60 o -14 1 2 572.59 559.77 38.88 o -13 1 2 210.53 164.87 14.70 o -12 1 2 1361.50 1408.20 67.84 o -11 1 2 1327.26 1098.76 39.97 o -10 1 2 2631.02 2667.57 95.70 o -9 1 2 6603.04 6826.14 254.78 o -8 1 2 175.51 163.46 7.93 o -7 1 2 26486.87 26834.77 1109.20 o -6 1 2 201.03 266.22 13.43 o -5 1 2 12601.38 12167.37 334.12 o -4 1 2 10242.65 10002.70 474.26 o -3 1 2 23463.41 20244.13 928.36 o -2 1 2 6605.23 7531.88 171.32 o -1 1 2 34362.66 30128.02 477.88 o 0 1 2 32523.92 28485.84 433.31 o 1 1 2 2805.19 3431.33 100.72 o 2 1 2 61127.67 53869.21 2041.30 o 3 1 2 123.08 192.00 4.73 o 4 1 2 4363.93 4302.91 99.35 o 5 1 2 3319.56 3447.71 138.12 o 6 1 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