#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/59/2205960.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_2205960_Fobs loop_ _publ_author_name 'Todd, Malcolm J.' 'Harrison, William T. A.' _publ_section_title ; Propane-1,2-diaminium selenite monohydrate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1538 _journal_page_last o1540 _journal_volume 61 _journal_year 2005 _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 92.213 _cell_angle_gamma 90.000 _cell_length_a 11.5494 _cell_length_b 6.1399 _cell_length_c 11.6601 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file hg6175Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MT28 SOUTHHAMPTON DATA' _shelx_refln_list_code 4 _shelx_f_calc_maximum 213.20 _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 4144.68 4356.99 142.93 o 4 0 0 421.76 420.46 15.82 o 6 0 0 6434.19 6726.92 158.85 o 8 0 0 4120.24 4050.37 102.36 o 10 0 0 2970.70 3073.07 132.12 o 12 0 0 1267.10 1259.54 128.98 o 14 0 0 1.65 28.77 30.30 o 0 1 0 4846.75 4857.11 155.98 o 1 1 0 11.32 -2.42 2.56 o 2 1 0 1142.17 1224.14 24.97 o 3 1 0 7724.67 7552.26 140.95 o 4 1 0 2072.36 2116.06 39.82 o 5 1 0 7109.64 6706.92 109.07 o 6 1 0 935.11 897.58 19.83 o 7 1 0 4070.27 4070.00 73.94 o 8 1 0 2346.48 2238.35 49.43 o 9 1 0 110.98 98.47 7.88 o 10 1 0 175.24 168.98 13.31 o 11 1 0 177.43 160.25 16.83 o 12 1 0 456.03 384.11 29.66 o 13 1 0 1524.24 1718.74 87.33 o 14 1 0 86.73 103.28 25.81 o 0 2 0 11564.06 12391.17 277.76 o 1 2 0 1454.60 1329.92 26.30 o 2 2 0 7987.98 7868.88 141.96 o 3 2 0 539.14 533.47 11.42 o 4 2 0 221.71 266.76 7.94 o 5 2 0 3196.14 3089.86 50.83 o 6 2 0 2600.40 2664.94 40.97 o 7 2 0 2024.77 1987.32 36.99 o 8 2 0 470.23 472.20 17.71 o 9 2 0 513.27 475.26 16.74 o 10 2 0 1541.98 1632.78 56.82 o 11 2 0 468.10 424.98 26.06 o 12 2 0 171.17 177.85 23.01 o 13 2 0 374.99 403.35 41.15 o 14 2 0 90.03 51.76 26.10 o 0 3 0 2534.55 2367.70 66.02 o 1 3 0 294.24 323.56 11.51 o 2 3 0 8401.46 8457.17 161.70 o 3 3 0 1994.87 2063.38 44.67 o 4 3 0 833.72 929.76 17.81 o 5 3 0 1029.39 970.53 19.65 o 6 3 0 593.76 611.23 15.73 o 7 3 0 1099.55 1145.10 23.17 o 8 3 0 4855.13 4995.09 87.29 o 9 3 0 21.53 38.20 12.35 o 10 3 0 1939.56 1995.55 66.12 o 11 3 0 238.73 234.46 23.71 o 12 3 0 341.05 333.47 31.40 o 13 3 0 196.23 175.53 24.56 o 0 4 0 2.35 21.16 8.18 o 1 4 0 704.12 727.22 17.47 o 2 4 0 5.05 3.07 6.37 o 3 4 0 3221.74 3396.80 67.01 o 4 4 0 16.89 22.77 5.90 o 5 4 0 6726.07 7041.94 130.68 o 6 4 0 137.45 151.71 8.43 o 7 4 0 1985.06 2076.29 56.90 o 8 4 0 0.35 2.88 7.62 o 9 4 0 306.20 288.63 16.13 o 10 4 0 138.18 108.26 14.16 o 11 4 0 541.10 495.47 46.65 o 12 4 0 117.85 82.67 16.24 o 0 5 0 1412.76 1456.73 60.27 o 1 5 0 185.44 159.56 10.95 o 2 5 0 2533.53 2574.93 56.62 o 3 5 0 1102.08 1052.30 27.44 o 4 5 0 152.90 158.32 10.20 o 5 5 0 392.88 403.60 25.75 o 6 5 0 97.36 90.94 9.83 o 7 5 0 352.53 412.74 22.92 o 8 5 0 1684.79 1602.57 126.90 o 9 5 0 9.89 25.02 13.91 o 10 5 0 815.18 821.69 54.92 o 11 5 0 24.01 -1.25 29.48 o 0 6 0 868.99 945.52 46.96 o 1 6 0 303.19 303.18 15.81 o 2 6 0 864.82 893.81 32.68 o 3 6 0 286.27 298.06 15.87 o 4 6 0 36.04 29.95 9.17 o 5 6 0 986.54 1058.61 45.19 o 6 6 0 32.98 42.42 13.14 o 7 6 0 432.04 434.94 34.56 o 8 6 0 32.44 25.08 16.36 o 9 6 0 124.38 110.04 24.15 o 0 7 0 524.54 552.82 43.83 o 1 7 0 172.55 197.15 20.31 o 2 7 0 94.19 97.76 21.82 o 3 7 0 1242.30 1405.53 69.89 o 4 7 0 0.18 -14.85 14.85 o 5 7 0 1348.45 1363.81 74.44 o 6 7 0 115.09 106.34 24.98 o 7 7 0 756.84 718.66 52.60 o -15 0 1 1530.15 1732.69 195.53 o -13 0 1 1413.49 1461.07 151.00 o -11 0 1 652.65 674.81 57.11 o -9 0 1 548.59 530.01 27.43 o -7 0 1 11141.37 11085.78 234.39 o -5 0 1 20288.79 20436.15 453.54 o -3 0 1 5962.84 5102.62 160.78 o 3 0 1 15297.84 14849.07 430.89 o 5 0 1 6078.39 5824.80 139.72 o 7 0 1 4932.62 4868.97 118.65 o 9 0 1 7.17 20.91 12.40 o 11 0 1 2612.03 2793.16 182.15 o 13 0 1 1412.44 1564.81 196.51 o -14 1 1 58.51 45.44 26.89 o -13 1 1 364.70 320.19 31.19 o -12 1 1 740.59 849.83 46.51 o -11 1 1 142.42 166.18 22.06 o -10 1 1 3062.53 3086.58 82.30 o -9 1 1 381.96 327.85 14.85 o -8 1 1 4409.32 4424.26 82.62 o -7 1 1 704.55 706.88 17.19 o -6 1 1 9.57 16.63 7.54 o -5 1 1 1696.09 1687.27 29.81 o -4 1 1 2262.24 2060.49 35.37 o -3 1 1 5598.90 5295.43 89.48 o -2 1 1 11843.80 11707.76 195.73 o -1 1 1 182.12 169.77 5.86 o 0 1 1 9356.75 9475.63 194.92 o 1 1 1 587.17 626.41 13.05 o 2 1 1 6762.59 6138.35 124.60 o 3 1 1 4338.03 4191.45 87.23 o 4 1 1 270.47 223.66 11.77 o 5 1 1 3066.54 3038.72 54.58 o 6 1 1 7103.81 7045.54 120.23 o 7 1 1 123.42 120.23 7.80 o 8 1 1 3667.97 3626.51 85.55 o 9 1 1 8.43 5.42 5.57 o 10 1 1 991.51 1032.11 32.59 o 11 1 1 172.13 148.29 14.11 o 12 1 1 139.76 111.44 18.11 o 13 1 1 213.59 151.24 27.20 o 14 1 1 64.17 46.89 17.99 o -14 2 1 455.72 431.61 45.42 o -13 2 1 783.18 832.53 70.89 o -12 2 1 1020.29 1020.81 74.12 o -11 2 1 101.04 110.75 15.88 o -10 2 1 535.80 514.85 22.74 o -9 2 1 693.41 749.72 27.44 o -8 2 1 1009.70 1032.12 22.56 o -7 2 1 3219.41 3134.98 54.48 o -6 2 1 8.47 11.76 6.67 o -5 2 1 5122.34 5180.43 69.08 o -4 2 1 68.35 87.88 5.38 o -3 2 1 895.89 892.25 24.71 o -2 2 1 7681.67 7419.28 125.00 o -1 2 1 1108.91 1184.86 21.79 o 0 2 1 7975.42 7556.45 126.91 o 1 2 1 3120.54 3117.35 59.22 o 2 2 1 726.49 619.10 15.70 o 3 2 1 432.85 391.36 9.46 o 4 2 1 125.26 131.71 10.69 o 5 2 1 1855.90 1801.76 30.84 o 6 2 1 452.34 464.61 11.71 o 7 2 1 1540.53 1509.65 29.53 o 8 2 1 489.71 475.32 14.46 o 9 2 1 0.47 1.20 6.29 o 10 2 1 2382.75 2424.54 64.10 o 11 2 1 176.91 175.30 14.90 o 12 2 1 428.27 428.19 37.00 o 13 2 1 776.19 796.17 65.62 o 14 2 1 9.79 16.74 23.68 o -13 3 1 951.15 1056.30 73.92 o -12 3 1 33.61 14.04 18.84 o -11 3 1 72.19 81.79 16.79 o -10 3 1 430.35 422.04 39.86 o -9 3 1 764.02 719.31 33.31 o -8 3 1 650.13 623.67 20.51 o -7 3 1 3579.61 3703.04 61.92 o -6 3 1 906.50 931.17 20.01 o -5 3 1 4880.91 4991.01 69.98 o -4 3 1 1130.72 1144.94 23.53 o -3 3 1 2715.20 2532.63 43.88 o -2 3 1 838.68 897.35 28.96 o -1 3 1 608.65 618.27 16.61 o 0 3 1 5839.45 6185.90 103.56 o 1 3 1 2550.41 2534.37 44.54 o 2 3 1 1972.44 2030.95 36.50 o 3 3 1 7222.37 7520.50 127.92 o 4 3 1 1543.01 1546.08 29.31 o 5 3 1 4393.34 4578.98 84.54 o 6 3 1 692.34 647.45 22.68 o 7 3 1 1156.06 1169.29 27.60 o 8 3 1 1002.44 1018.22 41.63 o 9 3 1 48.70 52.48 9.69 o 10 3 1 17.93 39.81 17.69 o 11 3 1 289.71 303.62 37.17 o 12 3 1 1.94 3.33 16.67 o 13 3 1 1324.59 1351.44 110.94 o -12 4 1 1258.37 1234.59 75.57 o -11 4 1 0.12 4.49 19.32 o -10 4 1 2134.47 2296.66 109.55 o -9 4 1 17.06 37.35 14.46 o -8 4 1 584.05 606.18 41.35 o -7 4 1 6.77 4.83 7.23 o -6 4 1 1892.87 1841.68 39.21 o -5 4 1 57.58 66.98 7.01 o -4 4 1 854.04 877.20 20.53 o -3 4 1 105.26 92.11 8.43 o -2 4 1 7842.79 7944.99 147.07 o -1 4 1 271.14 280.75 20.96 o 0 4 1 11734.70 12038.44 194.81 o 1 4 1 27.57 36.65 8.34 o 2 4 1 2323.79 2303.53 44.07 o 3 4 1 288.26 294.57 10.88 o 4 4 1 250.22 232.76 10.49 o 5 4 1 298.76 309.50 11.54 o 6 4 1 769.78 750.19 21.22 o 7 4 1 149.08 139.30 11.18 o 8 4 1 4025.30 3964.72 131.96 o 9 4 1 27.85 44.62 10.35 o 10 4 1 1168.49 1145.89 49.93 o 11 4 1 63.40 40.01 24.20 o 12 4 1 680.17 642.28 51.25 o -11 5 1 9.39 18.66 20.76 o -10 5 1 592.00 562.32 44.54 o -9 5 1 304.87 353.14 30.30 o -8 5 1 282.97 263.99 26.32 o -7 5 1 2144.87 2295.45 112.89 o -6 5 1 22.56 24.60 8.14 o -5 5 1 1455.92 1580.00 42.98 o -4 5 1 978.24 975.17 33.87 o -3 5 1 535.12 539.24 24.08 o -2 5 1 20.23 19.21 8.19 o -1 5 1 114.42 115.76 9.77 o 0 5 1 481.94 518.59 17.87 o 1 5 1 563.66 512.87 16.76 o 2 5 1 1183.81 1235.76 35.11 o 3 5 1 1943.01 2044.76 47.39 o 4 5 1 94.04 99.55 9.87 o 5 5 1 1729.83 1832.59 51.62 o 6 5 1 16.45 -2.38 7.58 o 7 5 1 459.94 464.77 32.05 o 8 5 1 1177.42 1127.88 63.28 o 9 5 1 130.75 89.68 21.80 o 10 5 1 361.65 279.19 26.75 o 11 5 1 121.43 55.75 33.99 o -9 6 1 113.53 78.86 22.55 o -8 6 1 450.75 530.07 48.20 o -7 6 1 471.16 407.50 36.67 o -6 6 1 23.00 13.85 15.05 o -5 6 1 914.57 866.53 44.87 o -4 6 1 39.56 30.50 9.43 o -3 6 1 719.19 779.42 30.97 o -2 6 1 1463.25 1537.20 50.64 o -1 6 1 6.12 18.42 9.22 o 0 6 1 1448.51 1519.10 52.26 o 1 6 1 193.74 192.79 13.31 o 2 6 1 461.79 428.52 19.74 o 3 6 1 350.49 371.72 17.36 o 4 6 1 3.79 2.90 9.34 o 5 6 1 1769.08 1902.27 82.55 o 6 6 1 404.44 420.36 30.55 o 7 6 1 870.52 886.17 59.06 o 8 6 1 309.38 268.06 36.31 o 9 6 1 0.04 0.88 24.67 o -7 7 1 99.33 28.39 46.95 o -6 7 1 10.12 31.93 17.40 o -5 7 1 142.00 130.20 21.21 o -4 7 1 411.85 422.23 32.52 o -3 7 1 69.57 60.36 18.66 o -2 7 1 925.98 982.17 50.59 o -1 7 1 55.71 54.07 19.88 o 0 7 1 1076.57 1181.96 55.64 o 1 7 1 3.38 -0.92 18.69 o 2 7 1 1391.93 1369.98 88.29 o 3 7 1 50.41 54.92 24.65 o 4 7 1 199.40 189.89 24.04 o 5 7 1 144.83 110.69 27.84 o 6 7 1 540.30 526.86 35.81 o 7 7 1 50.17 73.94 40.15 o -14 0 2 856.39 817.51 98.58 o -12 0 2 2111.63 2073.15 222.93 o -10 0 2 2252.21 2262.47 100.19 o -8 0 2 2592.90 2654.85 81.65 o -6 0 2 1194.62 1246.55 53.47 o -4 0 2 6366.46 5994.26 119.65 o -2 0 2 45456.30 46941.59 1121.17 o 0 0 2 6732.28 7130.96 181.99 o 2 0 2 11944.78 11636.21 323.61 o 4 0 2 7714.37 7842.25 204.81 o 6 0 2 3136.09 2780.16 102.29 o 8 0 2 5229.97 5514.60 190.05 o 10 0 2 2216.61 2231.36 94.66 o 12 0 2 230.40 220.36 35.09 o 14 0 2 80.76 103.96 35.39 o -14 1 2 75.37 22.02 26.12 o -13 1 2 936.26 924.08 69.17 o -12 1 2 29.17 53.86 14.62 o -11 1 2 6.53 16.58 13.70 o -10 1 2 2076.09 2064.91 60.64 o -9 1 2 4351.22 4356.86 100.81 o -8 1 2 162.15 160.98 10.31 o -7 1 2 4372.20 4351.08 74.72 o -6 1 2 47.59 44.97 7.01 o -5 1 2 5588.75 5546.00 92.09 o -4 1 2 578.79 487.66 10.77 o -3 1 2 357.26 338.21 9.68 o -2 1 2 4223.49 4350.02 74.22 o -1 1 2 0.51 0.75 2.75 o 0 1 2 3760.08 3738.07 75.36 o 1 1 2 15460.96 14650.01 313.93 o 2 1 2 2483.80 2419.40 61.05 o 3 1 2 4050.40 3355.04 67.56 o 4 1 2 419.62 397.08 9.88 o 5 1 2 1052.92 1001.79 21.91 o 6 1 2 1080.87 1012.16 20.92 o 7 1 2 450.85 480.11 21.53 o 8 1 2 1830.39 1863.20 37.96 o 9 1 2 268.61 246.76 11.69 o 10 1 2 436.86 380.94 33.61 o 11 1 2 375.44 333.04 23.50 o 12 1 2 15.18 12.33 13.02 o 13 1 2 1551.72 1659.53 135.83 o 14 1 2 12.12 10.23 18.31 o -14 2 2 194.41 207.13 33.02 o -13 2 2 344.11 360.45 40.83 o -12 2 2 1246.75 1476.18 104.28 o -11 2 2 32.21 42.48 14.07 o -10 2 2 406.18 409.40 26.35 o -9 2 2 367.05 423.19 23.57 o -8 2 2 1070.45 1062.05 28.76 o -7 2 2 3615.65 3546.04 60.94 o -6 2 2 152.95 138.29 9.25 o -5 2 2 4372.42 4412.88 63.15 o -4 2 2 574.72 483.12 12.00 o -3 2 2 189.88 198.90 7.64 o -2 2 2 7819.31 7770.11 120.14 o -1 2 2 963.53 948.22 19.12 o 0 2 2 5705.27 5804.54 88.96 o 1 2 2 123.22 181.55 10.09 o 2 2 2 29.66 32.08 3.47 o 3 2 2 2431.53 2429.65 59.64 o 4 2 2 150.50 164.03 12.27 o 5 2 2 2634.55 2698.31 94.87 o 6 2 2 1133.88 1085.21 23.97 o 7 2 2 2044.40 2058.60 44.65 o 8 2 2 1610.14 1738.83 35.20 o 9 2 2 248.36 257.14 11.28 o 10 2 2 289.61 277.90 28.23 o 11 2 2 289.66 306.68 18.12 o 12 2 2 218.38 198.91 22.29 o 13 2 2 792.80 797.75 73.44 o 14 2 2 6.32 26.25 21.76 o -13 3 2 192.61 181.46 31.18 o -12 3 2 1182.35 1305.15 111.70 o -11 3 2 15.50 33.52 19.28 o -10 3 2 2727.16 2873.43 123.83 o -9 3 2 254.98 218.90 14.56 o -8 3 2 1121.14 1192.28 44.92 o -7 3 2 1993.88 1974.45 41.00 o -6 3 2 27.62 44.68 7.67 o -5 3 2 1221.61 1208.80 23.52 o -4 3 2 2892.43 3035.99 43.83 o -3 3 2 28.40 34.08 6.56 o -2 3 2 3685.70 3630.90 67.07 o -1 3 2 924.56 912.46 18.98 o 0 3 2 9665.55 9875.74 178.30 o 1 3 2 810.28 849.78 22.12 o 2 3 2 1839.01 1829.32 48.69 o 3 3 2 428.92 419.58 11.60 o 4 3 2 17.94 25.80 3.22 o 5 3 2 659.43 702.34 36.63 o 6 3 2 4857.81 4909.68 111.36 o 7 3 2 103.34 94.76 9.43 o 8 3 2 2530.28 2608.23 48.16 o 9 3 2 228.58 214.20 10.96 o 10 3 2 1745.34 1873.09 61.49 o 11 3 2 230.98 242.44 22.32 o 12 3 2 153.07 153.24 24.51 o 13 3 2 154.71 109.43 20.65 o -12 4 2 7.35 -20.01 20.01 o -11 4 2 44.22 33.49 20.66 o -10 4 2 16.50 26.07 15.83 o -9 4 2 429.23 422.86 35.70 o -8 4 2 53.71 39.31 10.13 o -7 4 2 6713.86 6924.77 153.68 o -6 4 2 31.01 28.31 7.33 o -5 4 2 3354.78 3389.18 66.89 o -4 4 2 1.50 8.56 6.92 o -3 4 2 2359.15 2293.00 49.47 o -2 4 2 106.92 96.81 7.60 o -1 4 2 1098.05 1131.54 32.58 o 0 4 2 132.68 128.51 10.54 o 1 4 2 1439.52 1530.55 31.42 o 2 4 2 141.09 144.60 9.94 o 3 4 2 3658.86 3728.42 71.03 o 4 4 2 49.78 51.87 5.60 o 5 4 2 5464.80 5863.18 133.26 o 6 4 2 51.00 49.52 6.88 o 7 4 2 1386.81 1420.13 45.73 o 8 4 2 77.78 64.64 5.94 o 9 4 2 241.56 232.38 19.68 o 10 4 2 235.64 214.65 19.35 o 11 4 2 1384.40 1243.36 77.88 o 12 4 2 10.73 63.20 36.46 o -11 5 2 16.15 60.22 27.31 o -10 5 2 887.83 863.24 56.87 o -9 5 2 12.80 0.07 14.44 o -8 5 2 244.32 275.49 22.95 o -7 5 2 159.39 149.56 16.60 o -6 5 2 0.34 12.67 9.08 o -5 5 2 473.93 442.37 16.13 o -4 5 2 1356.43 1358.32 37.22 o -3 5 2 1514.89 1485.73 47.39 o -2 5 2 974.65 983.90 30.39 o -1 5 2 196.24 167.43 11.97 o 0 5 2 3291.62 3442.05 78.59 o 1 5 2 726.16 753.72 23.48 o 2 5 2 678.93 716.58 24.00 o 3 5 2 1893.88 1895.05 52.96 o 4 5 2 1.37 0.57 6.18 o 5 5 2 1299.39 1398.09 46.42 o 6 5 2 1463.30 1526.81 48.37 o 7 5 2 7.18 -0.05 5.98 o 8 5 2 849.59 797.88 58.83 o 9 5 2 36.57 48.16 26.07 o 10 5 2 711.96 721.14 77.59 o 11 5 2 376.06 243.97 47.71 o -9 6 2 221.29 233.01 30.53 o -8 6 2 326.40 286.83 45.69 o -7 6 2 804.82 797.48 60.23 o -6 6 2 2.13 24.39 21.73 o -5 6 2 900.96 915.31 43.60 o -4 6 2 212.16 187.01 15.99 o -3 6 2 92.33 61.37 10.06 o -2 6 2 1433.34 1486.31 46.34 o -1 6 2 192.15 201.74 19.17 o 0 6 2 1590.17 1712.26 55.34 o 1 6 2 134.74 141.11 11.88 o 2 6 2 148.26 152.77 14.74 o 3 6 2 870.78 872.83 32.76 o 4 6 2 22.78 23.44 9.14 o 5 6 2 273.97 247.38 22.11 o 6 6 2 143.25 130.62 16.02 o 7 6 2 529.96 460.24 33.18 o 8 6 2 1234.52 1185.76 131.55 o 9 6 2 32.60 24.67 29.92 o -6 7 2 34.35 41.38 22.30 o -5 7 2 1287.41 1327.40 67.02 o -4 7 2 1.63 4.19 15.79 o -3 7 2 951.55 920.10 53.64 o -2 7 2 278.47 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