#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/01/2210103.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_2210103_Fobs loop_ _publ_author_name 'Ejsmont, Krzysztof' 'Zaleski, Jacek' _publ_section_title ; Ethylammonium hydrogen oxalate hemihydrate ; _journal_coeditor_code BT2120 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3879 _journal_page_last o3880 _journal_volume 62 _journal_year 2006 _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 102.064 _cell_angle_gamma 90.000 _cell_length_a 18.1163 _cell_length_b 5.6775 _cell_length_c 14.1207 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.7571 _[local]_cod_data_source_file bt2120Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 9 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 250.34 _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 4 0 0 15264.64 13351.30 1098.99 o 8 0 0 8447.66 8265.70 15.55 o 10 0 0 11457.79 12351.02 277.61 o 12 0 0 15722.13 15184.98 26.64 o 14 0 0 1248.79 1279.25 81.08 o 16 0 0 729.78 704.48 21.70 o 18 0 0 436.57 444.49 14.77 o 20 0 0 589.04 588.63 12.06 o 22 0 0 660.97 703.22 10.25 o 1 1 0 897.40 914.60 3.80 o 3 1 0 26.81 25.32 1.13 o 5 1 0 3186.42 3253.23 11.05 o 7 1 0 5787.15 5837.05 19.56 o 9 1 0 57.19 66.07 6.76 o 11 1 0 195.44 180.79 5.38 o 13 1 0 772.91 775.79 5.92 o 15 1 0 5.14 0.11 4.46 o 17 1 0 220.72 224.75 7.93 o 19 1 0 230.27 194.79 10.55 o 21 1 0 42.15 33.06 7.67 o 23 1 0 2.38 13.32 10.39 o 0 2 0 4281.94 4021.09 51.24 o 2 2 0 217.89 195.53 1.77 o 4 2 0 4932.71 4839.56 19.16 o 6 2 0 741.95 795.18 4.34 o 8 2 0 835.24 854.24 7.42 o 10 2 0 2890.93 2855.45 14.65 o 12 2 0 241.18 240.16 3.52 o 14 2 0 1806.13 1779.22 35.05 o 16 2 0 829.33 797.14 17.49 o 18 2 0 1.82 -0.95 5.26 o 20 2 0 398.56 387.36 85.60 o 22 2 0 308.47 361.17 8.92 o 1 3 0 1525.22 1506.23 13.92 o 3 3 0 1.35 4.33 2.39 o 5 3 0 112.72 110.75 4.14 o 7 3 0 2.61 3.88 1.95 o 9 3 0 248.83 255.80 6.87 o 11 3 0 441.37 452.08 6.35 o 13 3 0 22.49 23.49 4.16 o 15 3 0 91.67 105.37 7.22 o 17 3 0 128.39 141.25 7.77 o 19 3 0 7.32 4.79 8.49 o 21 3 0 36.24 36.17 14.47 o 0 4 0 982.94 887.41 15.07 o 2 4 0 570.94 498.74 5.39 o 4 4 0 3131.58 3010.89 12.45 o 6 4 0 2803.12 2698.25 17.45 o 8 4 0 52.98 51.84 3.84 o 10 4 0 730.51 862.60 96.15 o 12 4 0 146.44 285.37 85.30 o 14 4 0 218.98 230.04 8.16 o 16 4 0 474.70 483.54 18.99 o 18 4 0 313.61 328.20 25.62 o 1 5 0 2542.88 2354.87 32.08 o 3 5 0 426.35 410.50 8.26 o 5 5 0 1500.12 1435.84 21.75 o 7 5 0 1177.94 1155.87 19.23 o 9 5 0 121.87 118.62 6.08 o 11 5 0 872.58 913.38 19.29 o 13 5 0 1215.69 1124.67 79.88 o 15 5 0 513.53 493.71 10.86 o 17 5 0 270.31 273.89 9.96 o 0 6 0 239.98 219.23 5.74 o 2 6 0 76.61 58.89 4.40 o 4 6 0 129.79 128.73 4.50 o 6 6 0 396.56 419.11 5.90 o 8 6 0 181.67 195.82 6.78 o 10 6 0 308.77 345.84 10.85 o 12 6 0 0.21 11.71 6.82 o 14 6 0 27.92 34.58 9.58 o 1 7 0 2.13 9.13 7.45 o 3 7 0 2.68 3.14 6.03 o 5 7 0 13.20 11.45 8.24 o 7 7 0 15.24 10.74 9.10 o -23 1 1 39.54 49.64 9.16 o -21 1 1 54.54 64.75 8.44 o -19 1 1 2.59 -1.52 4.85 o -17 1 1 17.51 9.15 4.05 o -15 1 1 325.07 309.33 8.08 o -13 1 1 20.14 24.74 3.05 o -11 1 1 28.93 17.75 2.19 o -9 1 1 151.89 147.36 7.45 o -7 1 1 160.48 136.52 5.05 o -5 1 1 196.72 141.11 3.56 o -3 1 1 11690.82 10758.62 12.41 o -1 1 1 3618.63 3105.14 11.31 o 1 1 1 49.14 35.32 0.96 o 3 1 1 449.57 384.37 2.50 o 5 1 1 1547.66 1399.41 17.97 o 7 1 1 5357.37 5025.87 29.41 o 9 1 1 17.77 16.26 1.95 o 11 1 1 1033.89 956.15 14.88 o 13 1 1 55.19 56.21 4.03 o 15 1 1 619.20 586.57 16.27 o 17 1 1 76.02 83.05 3.90 o 19 1 1 282.36 299.95 10.85 o 21 1 1 169.71 175.87 7.38 o -22 2 1 4.70 27.41 18.39 o -20 2 1 46.64 53.54 7.38 o -18 2 1 568.79 550.63 79.88 o -16 2 1 280.51 267.70 5.49 o -14 2 1 658.00 663.33 10.25 o -12 2 1 1834.14 1845.85 12.44 o -10 2 1 203.21 194.72 2.41 o -8 2 1 76.75 84.65 1.52 o -6 2 1 1967.08 1975.51 11.83 o -4 2 1 16999.79 16569.16 31.72 o -2 2 1 1669.57 1635.16 12.01 o 0 2 1 821.00 815.64 15.35 o 2 2 1 4292.28 4256.26 8.56 o 4 2 1 72.12 69.30 1.49 o 6 2 1 194.38 174.88 2.26 o 8 2 1 11009.51 10935.08 29.39 o 10 2 1 719.34 696.26 4.27 o 12 2 1 48.85 47.09 4.03 o 14 2 1 147.98 145.53 4.23 o 16 2 1 513.61 534.59 7.45 o 18 2 1 43.57 46.38 6.35 o 20 2 1 220.86 241.81 13.56 o 22 2 1 218.27 77.16 14.47 o -21 3 1 132.85 144.04 8.92 o -19 3 1 45.81 44.01 11.45 o -17 3 1 47.10 38.23 6.31 o -15 3 1 0.50 41.81 35.87 o -13 3 1 26.25 27.69 7.24 o -11 3 1 124.42 131.59 3.35 o -9 3 1 104.06 90.70 4.19 o -7 3 1 912.24 877.76 9.76 o -5 3 1 219.39 187.99 5.34 o -3 3 1 117.33 136.21 3.83 o -1 3 1 0.21 0.15 1.95 o 1 3 1 2378.80 2179.56 17.11 o 3 3 1 359.40 289.32 6.09 o 5 3 1 273.69 255.85 6.35 o 7 3 1 184.59 184.82 2.53 o 9 3 1 25.21 42.39 18.99 o 11 3 1 1538.90 1526.27 43.77 o 13 3 1 162.78 161.11 6.64 o 15 3 1 9.69 11.59 5.49 o 17 3 1 319.60 329.05 29.54 o 19 3 1 6.02 53.96 43.10 o -18 4 1 197.62 245.77 21.10 o -16 4 1 0.58 10.25 10.55 o -14 4 1 114.00 152.16 7.81 o -12 4 1 68.74 112.63 23.51 o -10 4 1 43.50 72.14 32.55 o -8 4 1 68.48 90.64 32.55 o -6 4 1 1169.57 1179.56 44.64 o -4 4 1 34.53 33.90 2.59 o -2 4 1 102.11 92.68 3.00 o 0 4 1 198.56 179.56 6.41 o 2 4 1 960.62 919.32 11.22 o 4 4 1 58.56 49.05 5.17 o 6 4 1 367.60 356.72 5.22 o 8 4 1 183.12 175.20 5.11 o 10 4 1 92.06 72.68 5.02 o 12 4 1 25.80 32.89 12.36 o 14 4 1 379.25 375.63 9.65 o 16 4 1 0.14 -2.81 7.53 o 18 4 1 30.42 70.99 28.64 o -17 5 1 6.01 11.79 7.70 o -15 5 1 0.38 14.38 6.00 o -13 5 1 288.11 325.43 8.27 o -11 5 1 18.96 37.29 5.66 o -9 5 1 394.56 421.39 8.11 o -7 5 1 563.57 558.84 6.14 o -5 5 1 61.87 62.42 4.46 o -3 5 1 0.00 2.45 2.99 o -1 5 1 353.34 328.12 4.61 o 1 5 1 37.74 39.55 3.41 o 3 5 1 204.02 197.05 7.31 o 5 5 1 2.39 5.06 3.70 o 7 5 1 17.40 19.89 7.23 o 9 5 1 109.37 549.47 300.82 o 11 5 1 81.54 480.18 251.09 o 13 5 1 35.30 64.62 18.09 o 15 5 1 19.94 56.35 28.33 o 17 5 1 166.95 197.41 10.30 o -14 6 1 81.31 131.08 47.32 o -12 6 1 134.68 182.68 33.76 o -10 6 1 216.87 258.94 22.00 o -8 6 1 2.20 10.10 12.06 o -6 6 1 16.78 20.55 4.93 o -4 6 1 20.90 20.53 4.63 o -2 6 1 7.65 1.75 4.37 o 0 6 1 465.10 473.01 16.18 o 2 6 1 139.39 148.12 5.22 o 4 6 1 189.86 192.78 6.71 o 6 6 1 35.35 37.69 6.17 o 8 6 1 0.21 -1.69 6.60 o 10 6 1 0.20 3.92 7.67 o 12 6 1 59.64 75.52 6.80 o -7 7 1 222.05 247.98 9.04 o -5 7 1 1434.29 1559.34 29.61 o -3 7 1 1467.96 1583.86 14.39 o -1 7 1 12.55 50.69 5.90 o 1 7 1 1281.97 1388.36 12.36 o 3 7 1 1521.14 1691.91 22.37 o 5 7 1 93.22 95.85 8.30 o 7 7 1 1375.87 1564.99 19.29 o -22 0 2 496.52 489.88 12.66 o -20 0 2 159.84 138.92 6.39 o -18 0 2 87.95 94.76 15.98 o -16 0 2 1462.54 1416.92 24.11 o -14 0 2 3.87 56.11 32.25 o -12 0 2 527.89 526.33 5.54 o -10 0 2 2573.00 2508.67 11.45 o -8 0 2 2255.72 2164.48 35.57 o -6 0 2 11968.48 11668.22 31.05 o -4 0 2 5056.51 5009.91 28.33 o -2 0 2 3265.96 3842.29 60.28 o 0 0 2 3912.44 4551.15 37.88 o 2 0 2 8.48 5.55 1.28 o 4 0 2 62669.42 59126.25 1081.51 o 6 0 2 14660.96 13684.38 139.86 o 8 0 2 11.47 6.03 3.01 o 10 0 2 7897.54 6653.36 638.42 o 12 0 2 3259.22 2883.65 168.80 o 14 0 2 6.50 59.06 10.55 o 16 0 2 6107.54 5499.19 214.01 o 18 0 2 1323.59 1280.69 52.15 o 20 0 2 0.32 4.22 9.65 o 22 0 2 387.67 348.45 12.66 o -23 1 2 0.49 5.26 8.73 o -21 1 2 3.04 15.02 8.74 o -19 1 2 13.71 18.42 6.19 o -17 1 2 192.64 193.35 7.31 o -15 1 2 2.55 2.16 3.45 o -13 1 2 394.30 427.97 9.85 o -11 1 2 3.08 0.70 2.30 o -9 1 2 303.76 326.14 7.22 o -7 1 2 1613.83 1556.91 20.52 o -5 1 2 55.58 54.11 2.26 o -3 1 2 6281.39 6482.26 23.71 o -1 1 2 613.47 634.08 2.56 o 1 1 2 314.62 298.10 5.83 o 3 1 2 2925.04 3015.84 27.19 o 5 1 2 772.70 720.51 12.91 o 7 1 2 8.62 7.62 1.67 o 9 1 2 1530.94 1482.36 18.40 o 11 1 2 1075.14 1126.42 27.04 o 13 1 2 45.86 48.18 3.64 o 15 1 2 2.65 -0.55 4.89 o 17 1 2 166.03 165.20 5.13 o 19 1 2 13.46 15.37 5.97 o 21 1 2 54.36 40.96 8.10 o -22 2 2 17.19 24.79 22.31 o -20 2 2 19.72 35.30 19.89 o -18 2 2 77.84 110.80 30.14 o -16 2 2 170.79 171.74 48.53 o -14 2 2 150.21 144.91 4.64 o -12 2 2 72.73 72.92 2.46 o -10 2 2 4667.66 4687.36 9.73 o -8 2 2 1060.33 1066.23 7.95 o -6 2 2 2074.20 2094.14 11.61 o -4 2 2 12745.88 12316.35 25.28 o -2 2 2 3430.76 3164.67 28.34 o 0 2 2 5118.16 5282.64 21.87 o 2 2 2 14449.80 14240.04 35.68 o 4 2 2 753.66 718.55 5.23 o 6 2 2 4057.90 4043.97 26.06 o 8 2 2 1970.79 1914.75 19.98 o 10 2 2 297.42 312.83 6.61 o 12 2 2 733.55 758.30 16.75 o 14 2 2 347.70 350.14 15.60 o 16 2 2 9.94 1.85 5.49 o 18 2 2 6.47 10.69 5.31 o 20 2 2 5.67 4.15 7.64 o -21 3 2 16.97 21.73 12.96 o -19 3 2 59.90 40.26 13.26 o -17 3 2 141.71 68.45 9.95 o -15 3 2 179.74 157.53 9.65 o -13 3 2 1101.70 997.81 23.51 o -11 3 2 1578.94 1581.99 14.47 o -9 3 2 53.15 60.38 2.98 o -7 3 2 2.19 1.95 1.80 o -5 3 2 2433.32 2473.77 9.83 o -3 3 2 231.79 235.15 2.84 o -1 3 2 1629.74 1587.98 21.67 o 1 3 2 2689.44 2726.06 17.48 o 3 3 2 915.45 887.87 15.49 o 5 3 2 662.26 665.36 3.92 o 7 3 2 1000.95 1004.07 4.59 o 9 3 2 121.11 125.08 2.94 o 11 3 2 67.52 64.68 4.00 o 13 3 2 1.04 6.37 4.45 o 15 3 2 486.38 520.17 6.59 o 17 3 2 69.71 62.59 7.21 o 19 3 2 1.84 9.40 10.25 o -20 4 2 3.55 8.44 13.26 o -18 4 2 268.42 315.76 17.78 o -16 4 2 3.53 15.14 10.25 o -14 4 2 2.19 7.08 7.45 o -12 4 2 21.44 27.21 5.79 o -10 4 2 472.08 453.66 6.10 o -8 4 2 467.52 480.31 10.33 o -6 4 2 321.67 323.44 4.58 o -4 4 2 362.42 357.02 7.79 o -2 4 2 39.08 25.49 3.88 o 0 4 2 1082.67 954.82 14.91 o 2 4 2 357.85 366.22 8.59 o 4 4 2 71.45 73.50 2.86 o 6 4 2 459.83 421.28 10.53 o 8 4 2 44.69 46.23 5.73 o 10 4 2 509.88 527.91 16.30 o 12 4 2 896.55 939.90 10.78 o 14 4 2 22.04 16.55 6.60 o 16 4 2 28.75 339.86 184.17 o 18 4 2 113.06 137.76 15.37 o -17 5 2 27.21 52.83 10.75 o -15 5 2 212.38 253.82 16.88 o -13 5 2 439.01 450.95 8.98 o -11 5 2 38.39 59.25 8.44 o -9 5 2 1589.75 1533.91 20.52 o -7 5 2 1622.26 1514.59 19.16 o -5 5 2 4.95 -5.28 4.00 o -3 5 2 800.07 732.64 20.56 o -1 5 2 2462.06 2309.50 33.41 o 1 5 2 203.47 216.52 7.14 o 3 5 2 1780.79 1633.32 34.63 o 5 5 2 2452.61 2356.79 33.05 o 7 5 2 210.66 193.39 5.21 o 9 5 2 634.39 570.90 11.45 o 11 5 2 1006.34 1049.06 10.44 o 13 5 2 17.92 23.66 7.02 o 15 5 2 454.21 506.27 9.16 o -14 6 2 178.77 150.71 16.28 o -12 6 2 22.29 18.69 11.45 o -10 6 2 16.72 8.01 8.11 o -8 6 2 263.92 306.55 13.14 o -6 6 2 29.09 32.49 6.95 o -4 6 2 284.45 291.15 13.21 o -2 6 2 61.96 57.62 4.50 o 0 6 2 24.89 25.58 3.90 o 2 6 2 9.27 4.67 3.76 o 4 6 2 19.53 16.28 4.63 o 6 6 2 36.96 35.24 6.39 o 8 6 2 132.71 141.14 6.78 o 10 6 2 95.65 115.55 7.64 o 12 6 2 0.19 -2.05 8.49 o -7 7 2 204.85 231.72 7.04 o -5 7 2 60.24 48.68 6.56 o -3 7 2 1.67 3.15 6.07 o -1 7 2 15.49 14.22 6.03 o 1 7 2 0.28 -5.70 7.88 o 3 7 2 9.49 2.15 7.88 o 5 7 2 56.55 65.91 8.53 o 7 7 2 0.24 -0.60 12.06 o -23 1 3 126.15 131.85 9.16 o -21 1 3 28.25 27.24 8.64 o -19 1 3 4.68 7.32 5.74 o -17 1 3 1022.13 969.38 9.48 o -15 1 3 204.76 184.37 7.66 o -13 1 3 347.65 310.02 4.40 o -11 1 3 369.78 344.57 3.63 o -9 1 3 690.94 695.29 5.83 o -7 1 3 1506.45 1503.08 6.13 o -5 1 3 2118.88 2311.24 16.97 o -3 1 3 651.49 487.51 5.43 o -1 1 3 5217.75 5185.39 20.17 o 1 1 3 13659.49 13598.27 66.36 o 3 1 3 3498.21 3325.45 48.03 o 5 1 3 698.88 620.34 11.49 o 7 1 3 1168.77 1269.23 18.78 o 9 1 3 714.64 738.57 10.98 o 11 1 3 643.88 686.03 6.88 o 13 1 3 2769.64 2474.80 113.12 o 15 1 3 6.85 12.96 4.69 o 17 1 3 377.62 346.79 7.23 o 19 1 3 100.10 98.66 7.23 o 21 1 3 6.34 8.44 6.89 o -22 2 3 0.33 7.73 8.49 o -20 2 3 9.70 28.00 16.28 o -18 2 3 69.75 88.16 11.15 o -16 2 3 353.94 361.67 8.14 o -14 2 3 634.64 652.56 15.42 o -12 2 3 178.02 160.34 6.61 o -10 2 3 1302.15 1284.40 12.53 o -8 2 3 1567.82 1575.90 7.36 o -6 2 3 0.40 0.34 1.23 o -4 2 3 65.77 88.38 4.61 o -2 2 3 2672.21 2678.76 15.13 o 0 2 3 3636.03 3624.26 21.64 o 2 2 3 4906.28 4726.91 35.07 o 4 2 3 609.94 620.42 7.77 o 6 2 3 284.12 293.48 6.11 o 8 2 3 0.58 2.65 2.02 o 10 2 3 2.72 2.06 2.61 o 12 2 3 2580.92 2615.34 34.46 o 14 2 3 155.13 152.63 5.32 o 16 2 3 43.29 51.76 5.54 o 18 2 3 66.08 58.82 6.60 o 20 2 3 15.96 19.58 7.88 o -21 3 3 17.74 32.57 12.96 o -19 3 3 214.07 251.47 7.09 o -17 3 3 16.22 40.91 23.21 o -15 3 3 9.31 0.00 9.04 o -13 3 3 1989.51 1976.09 14.77 o -11 3 3 907.52 948.62 7.64 o -9 3 3 0.72 6.28 2.70 o -7 3 3 2147.12 2124.39 24.02 o -5 3 3 460.25 493.77 8.14 o -3 3 3 2546.25 2625.52 22.74 o -1 3 3 2583.53 2741.55 6.95 o 1 3 3 705.12 661.08 9.83 o 3 3 3 1496.16 1428.99 13.14 o 5 3 3 36.58 28.55 1.99 o 7 3 3 337.00 327.72 3.43 o 9 3 3 964.05 965.45 5.38 o 11 3 3 132.35 152.51 6.39 o 13 3 3 231.85 230.68 7.34 o 15 3 3 16.00 8.09 6.17 o 17 3 3 394.43 409.73 8.07 o 19 3 3 415.86 464.70 7.83 o -20 4 3 9.91 15.77 10.12 o -18 4 3 24.66 23.07 7.57 o -16 4 3 31.37 32.56 7.53 o -14 4 3 353.33 344.16 23.51 o -12 4 3 23.65 23.14 5.43 o -10 4 3 665.58 646.06 12.70 o -8 4 3 582.66 570.41 5.31 o -6 4 3 2.44 3.62 3.84 o -4 4 3 381.51 375.90 10.16 o -2 4 3 3147.33 2999.46 27.84 o 0 4 3 70.90 70.95 5.02 o 2 4 3 1135.69 1118.92 7.25 o 4 4 3 860.46 836.83 4.85 o 6 4 3 407.67 397.90 8.11 o 8 4 3 277.51 252.44 3.49 o 10 4 3 1008.25 993.29 8.29 o 12 4 3 70.01 78.24 4.63 o 14 4 3 35.76 40.91 5.45 o 16 4 3 45.47 580.98 300.52 o 18 4 3 224.77 392.28 106.10 o -17 5 3 34.02 74.27 10.27 o -15 5 3 244.61 268.05 16.28 o -13 5 3 234.72 257.08 33.16 o -11 5 3 26.02 29.20 5.74 o -9 5 3 491.24 532.16 17.18 o -7 5 3 829.12 892.54 10.73 o -5 5 3 312.53 317.73 5.13 o -3 5 3 2804.56 2862.29 49.73 o -1 5 3 816.38 886.84 15.14 o 1 5 3 39.66 44.92 3.48 o 3 5 3 2560.55 2600.03 31.05 o 5 5 3 304.53 303.55 19.59 o 7 5 3 1063.76 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