#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/45/2204539.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_2204539_Fobs loop_ _publ_author_name 'Sarangarajan, Thanjavur Ramabhadran' 'Panchanatheswaran, Krishnaswamy' 'Low, John N.' 'Glidewell, Christopher' _publ_section_title ; Dieuropium(III) trisulfate octahydrate: a redetermination at 120K ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i142 _journal_page_last i144 _journal_volume 60 _journal_year 2004 _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 102.261 _cell_angle_gamma 90.000 _cell_length_a 13.5029 _cell_length_b 6.7601 _cell_length_c 18.2628 _exptl_crystal_F_000 1400.00 _reflns_d_resolution_high 0.7693 _[local]_cod_data_source_file lh6289Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 353' _shelx_refln_list_code 4 _shelx_f_calc_maximum 556.38 _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 2 0 0 98883.81 92573.31 1923.69 o 4 0 0 187.02 491.06 29.95 o 6 0 0 219631.69 210856.80 4015.10 o 8 0 0 13536.82 14322.38 379.42 o 10 0 0 23759.25 23396.17 599.92 o 12 0 0 84159.60 82117.09 2466.36 o 14 0 0 5919.17 5680.75 424.13 o 16 0 0 20961.20 21528.82 1804.33 o 1 1 0 56097.86 55885.90 766.65 o 3 1 0 285019.22 256952.56 3390.19 o 5 1 0 49647.26 46158.26 632.55 o 7 1 0 16438.52 16813.23 235.96 o 9 1 0 85728.80 85871.85 1354.03 o 11 1 0 17225.54 17794.13 290.49 o 13 1 0 18561.51 19155.17 465.92 o 15 1 0 46205.73 45846.77 1784.95 o 17 1 0 7306.04 6469.29 331.76 o 0 2 0 282378.88 253707.25 8470.80 o 2 2 0 183752.14 171242.78 3053.45 o 4 2 0 52481.83 52733.42 676.01 o 6 2 0 140504.97 143791.17 1758.36 o 8 2 0 27265.58 27478.50 375.91 o 10 2 0 37223.40 36963.55 524.37 o 12 2 0 49842.31 48552.69 1119.68 o 14 2 0 9476.87 9742.19 288.93 o 16 2 0 23803.01 23623.46 1202.94 o 1 3 0 20228.71 19583.62 272.67 o 3 3 0 185565.30 193562.81 2740.75 o 5 3 0 75366.20 77901.62 1119.00 o 7 3 0 7329.97 7141.42 120.12 o 9 3 0 37314.88 37528.63 625.13 o 11 3 0 15966.18 16068.87 284.88 o 13 3 0 13366.62 13214.08 375.42 o 15 3 0 24323.09 25747.58 1087.91 o 0 4 0 165981.63 163938.23 2943.10 o 2 4 0 44459.01 45566.67 701.83 o 4 4 0 14454.54 15126.67 224.95 o 6 4 0 58605.86 59649.62 802.75 o 8 4 0 24569.12 24664.31 382.54 o 10 4 0 16998.75 17093.78 393.37 o 12 4 0 30525.85 30591.90 1030.03 o 14 4 0 9728.27 9573.49 373.55 o 1 5 0 13600.00 13428.38 213.45 o 3 5 0 47516.70 47548.18 884.92 o 5 5 0 9578.23 10002.65 189.03 o 7 5 0 1172.86 1170.09 54.36 o 9 5 0 34538.15 33654.19 844.31 o 11 5 0 8123.56 8258.96 308.57 o 13 5 0 3131.84 3088.94 156.93 o 0 6 0 85796.73 87638.12 2078.82 o 2 6 0 19609.57 19048.96 402.90 o 4 6 0 63.71 143.88 31.14 o 6 6 0 30996.11 31179.60 724.21 o 8 6 0 2133.91 2246.06 95.03 o 10 6 0 579.12 495.66 65.09 o 12 6 0 33290.69 33720.50 1427.05 o 1 7 0 2797.72 2754.72 100.14 o 3 7 0 11186.50 12012.38 307.68 o 5 7 0 7633.12 7267.56 248.93 o 7 7 0 2119.68 2020.18 92.74 o 9 7 0 10300.41 10071.33 377.31 o 0 8 0 2753.16 2747.28 149.16 o 2 8 0 5181.37 5039.65 180.70 o 4 8 0 4188.92 3917.72 173.53 o 6 8 0 4784.63 4975.22 280.89 o -17 1 1 30.04 -85.22 85.22 o -15 1 1 3920.68 3722.44 169.31 o -13 1 1 8318.78 7985.24 253.42 o -11 1 1 807.35 790.56 38.88 o -9 1 1 10.12 66.35 20.73 o -7 1 1 344.59 318.41 20.65 o -5 1 1 2166.40 1882.11 42.04 o -3 1 1 223.51 215.12 11.00 o -1 1 1 17595.27 17873.04 254.74 o 1 1 1 11462.46 11658.96 151.30 o 3 1 1 531.27 651.42 27.29 o 5 1 1 1993.13 2689.59 57.01 o 7 1 1 54.92 11.84 13.19 o 9 1 1 1355.38 1519.85 46.57 o 11 1 1 6648.04 6533.10 123.68 o 13 1 1 2.14 11.62 36.00 o 15 1 1 202.00 237.10 78.97 o -16 2 1 8635.02 7615.18 422.59 o -14 2 1 9.17 9.69 59.97 o -12 2 1 2654.76 2538.63 96.76 o -10 2 1 13544.46 13007.02 210.53 o -8 2 1 2258.40 2581.84 46.58 o -6 2 1 1238.81 1351.14 54.32 o -4 2 1 34806.66 35356.46 482.84 o -2 2 1 7625.48 8117.08 104.55 o 0 2 1 1502.33 1602.02 40.47 o 2 2 1 36695.84 36251.37 473.38 o 4 2 1 6806.43 7804.72 142.61 o 6 2 1 24.14 76.28 10.45 o 8 2 1 24729.33 24813.07 318.64 o 10 2 1 4363.98 4155.22 103.10 o 12 2 1 289.21 328.38 47.33 o 14 2 1 1099.80 1193.10 87.30 o 16 2 1 11.48 2.78 97.96 o -15 3 1 10802.05 10425.73 346.29 o -13 3 1 14563.96 14267.22 407.40 o -11 3 1 3717.94 3515.86 93.89 o -9 3 1 15653.34 15187.91 252.13 o -7 3 1 9809.61 9404.57 133.31 o -5 3 1 22.38 48.10 14.81 o -3 3 1 26350.13 27912.17 373.06 o -1 3 1 5046.60 4762.84 75.34 o 1 3 1 2436.98 2872.58 53.76 o 3 3 1 11841.15 11440.41 173.03 o 5 3 1 36889.20 37294.46 541.81 o 7 3 1 343.76 269.36 18.64 o 9 3 1 1060.16 1005.80 52.15 o 11 3 1 7017.83 7224.07 176.40 o 13 3 1 4620.79 4678.48 206.03 o 15 3 1 771.21 672.34 89.28 o -14 4 1 7740.89 7792.90 316.25 o -12 4 1 20437.39 20908.99 579.04 o -10 4 1 17243.61 16988.32 400.28 o -8 4 1 20459.80 19850.79 290.23 o -6 4 1 19307.61 19536.00 256.76 o -4 4 1 4693.74 4653.48 92.63 o -2 4 1 110.97 212.28 19.01 o 0 4 1 21248.19 21325.40 298.82 o 2 4 1 20168.93 20256.94 401.00 o 4 4 1 3813.68 3852.36 70.84 o 6 4 1 30380.13 31084.90 478.51 o 8 4 1 17124.46 17449.61 287.39 o 10 4 1 9198.49 9775.11 305.23 o 12 4 1 5678.01 5785.10 187.28 o 14 4 1 7651.18 7735.49 306.55 o -13 5 1 19353.32 18641.90 724.81 o -11 5 1 3444.33 3580.76 178.23 o -9 5 1 18270.50 17458.46 438.69 o -7 5 1 32335.06 32401.39 640.10 o -5 5 1 290.76 278.82 33.69 o -3 5 1 11358.07 11276.45 212.36 o -1 5 1 29582.82 28680.81 460.02 o 1 5 1 1867.01 1998.81 63.79 o 3 5 1 39207.85 39537.85 645.21 o 5 5 1 48033.09 48067.11 1017.79 o 7 5 1 15131.96 15296.97 355.25 o 9 5 1 8253.33 8153.22 228.91 o 11 5 1 9857.37 10444.53 315.07 o 13 5 1 10237.69 10504.74 328.78 o -12 6 1 15638.97 16175.78 476.82 o -10 6 1 30552.63 30863.83 804.77 o -8 6 1 6045.29 5958.76 161.02 o -6 6 1 7652.33 7737.49 216.67 o -4 6 1 30050.72 30490.22 669.80 o -2 6 1 695.52 797.28 52.58 o 0 6 1 27881.66 28109.92 485.06 o 2 6 1 57870.68 57413.35 1056.85 o 4 6 1 639.14 740.70 46.36 o 6 6 1 13664.72 13844.34 490.80 o 8 6 1 60601.02 61228.79 1347.22 o 10 6 1 12358.10 12692.53 337.20 o 12 6 1 3259.54 2907.12 174.63 o -9 7 1 7117.92 6557.04 262.37 o -7 7 1 22696.43 21765.59 733.80 o -5 7 1 2359.17 2324.35 97.30 o -3 7 1 12991.10 13569.40 338.28 o -1 7 1 37184.74 38021.34 902.05 o 1 7 1 371.27 403.14 43.44 o 3 7 1 20847.90 21823.92 442.65 o 5 7 1 61220.99 60951.54 1426.33 o 7 7 1 1604.34 1503.01 109.84 o 9 7 1 7785.10 7905.18 352.55 o -6 8 1 4534.12 4921.53 216.71 o -4 8 1 40301.20 41374.41 1140.15 o -2 8 1 213.10 332.87 53.79 o 0 8 1 13506.31 13577.74 428.92 o 2 8 1 61304.34 64782.45 1577.85 o 4 8 1 2511.78 2173.73 118.93 o 6 8 1 23733.81 23349.33 579.08 o -16 0 2 13218.30 12371.98 930.02 o -14 0 2 33449.68 33173.92 1006.60 o -12 0 2 10331.94 10471.03 296.65 o -10 0 2 41490.81 41655.84 902.14 o -8 0 2 127285.02 126058.03 2733.84 o -6 0 2 8987.67 8494.09 172.21 o -4 0 2 10969.80 10724.16 244.69 o -2 0 2 285259.69 89156.79 5688.57 o 2 0 2 15076.00 14923.68 483.77 o 4 0 2 148940.08 143301.05 2937.38 o 6 0 2 18598.48 20182.32 395.60 o 8 0 2 46326.04 45782.45 862.36 o 10 0 2 137347.95 143597.89 4498.76 o 12 0 2 4877.85 5048.37 189.67 o 14 0 2 23406.10 22054.25 1078.56 o 16 0 2 55309.00 56046.70 3784.59 o -17 1 2 21719.44 22517.80 730.07 o -15 1 2 203.53 455.34 67.81 o -13 1 2 63475.84 63822.05 1359.64 o -11 1 2 62027.52 61241.10 1071.84 o -9 1 2 2412.68 2577.50 56.03 o -7 1 2 90730.29 88891.84 1301.07 o -5 1 2 181905.59 166853.84 2109.10 o -3 1 2 22840.08 22379.51 264.65 o -1 1 2 28421.85 27621.61 395.28 o 1 1 2 130858.19 114607.91 2515.57 o 3 1 2 2534.95 2854.04 53.29 o 5 1 2 38852.53 37990.53 538.12 o 7 1 2 111004.71 111839.34 1772.29 o 9 1 2 338.23 485.96 25.57 o 11 1 2 60837.60 61785.43 949.98 o 13 1 2 91102.48 90067.05 2047.52 o 15 1 2 8928.87 8321.71 406.94 o -16 2 2 22969.92 23157.77 862.81 o -14 2 2 9921.33 10053.16 282.56 o -12 2 2 950.07 976.30 59.98 o -10 2 2 111674.32 110368.89 1695.85 o -8 2 2 87957.49 87809.16 1091.14 o -6 2 2 55647.66 56328.79 755.73 o -4 2 2 16822.66 15580.86 221.48 o -2 2 2 47215.63 45732.35 604.30 o 0 2 2 14585.55 13980.16 218.13 o 2 2 2 18712.06 17372.38 223.56 o 4 2 2 144822.39 141599.14 2019.19 o 6 2 2 158.98 213.24 16.34 o 8 2 2 55177.80 56108.78 789.60 o 10 2 2 77602.34 78264.10 1257.33 o 12 2 2 14178.06 13764.63 294.16 o 14 2 2 36478.15 37114.43 963.89 o 16 2 2 46121.63 43970.71 2474.81 o -15 3 2 67.84 45.57 54.78 o -13 3 2 44435.36 45373.64 1055.87 o -11 3 2 50337.19 50293.72 874.12 o -9 3 2 1640.42 2034.05 63.08 o -7 3 2 94988.20 95171.48 1269.58 o -5 3 2 82486.22 83274.73 1054.85 o -3 3 2 3094.36 2521.45 44.46 o -1 3 2 81344.17 81334.96 1135.57 o 1 3 2 118533.05 121592.37 1740.76 o 3 3 2 20214.13 21261.45 294.52 o 5 3 2 52398.00 52921.75 706.17 o 7 3 2 24026.24 23721.81 360.82 o 9 3 2 710.71 670.91 34.02 o 11 3 2 57071.54 56946.63 957.15 o 13 3 2 46476.02 47043.15 1357.12 o 15 3 2 18869.83 17974.85 644.48 o -14 4 2 13623.15 13907.78 429.32 o -12 4 2 192.86 327.63 48.89 o -10 4 2 49292.54 49167.73 946.89 o -8 4 2 78054.97 76731.85 1156.00 o -6 4 2 17181.29 17937.86 258.92 o -4 4 2 19518.17 19252.66 287.07 o -2 4 2 40814.03 40566.76 572.94 o 0 4 2 5623.88 5922.66 152.43 o 2 4 2 40504.74 39086.40 569.76 o 4 4 2 33227.16 33589.63 490.02 o 6 4 2 3564.22 3667.83 81.64 o 8 4 2 33261.88 34137.68 570.82 o 10 4 2 52597.60 53137.77 1017.51 o 12 4 2 3570.73 3836.45 149.77 o 14 4 2 13678.44 13266.39 531.61 o -13 5 2 25902.51 25170.45 976.40 o -11 5 2 37647.02 38609.55 1095.84 o -9 5 2 218.46 266.64 32.39 o -7 5 2 28672.92 28578.90 549.83 o -5 5 2 71459.75 70070.91 1394.24 o -3 5 2 2522.78 2368.89 84.60 o -1 5 2 21463.99 22013.84 369.08 o 1 5 2 32502.76 32962.99 534.04 o 3 5 2 2918.93 2650.72 66.73 o 5 5 2 14238.02 14275.15 290.46 o 7 5 2 35488.73 35857.96 692.72 o 9 5 2 478.95 707.98 66.51 o 11 5 2 21905.13 22424.85 595.92 o 13 5 2 33601.82 33681.95 1627.11 o -12 6 2 690.58 626.85 77.84 o -10 6 2 12356.11 12786.95 386.44 o -8 6 2 35845.54 34938.18 726.14 o -6 6 2 128.83 118.15 35.45 o -4 6 2 12231.03 12248.94 269.71 o -2 6 2 48327.24 48634.25 927.59 o 0 6 2 55.97 158.48 31.12 o 2 6 2 6475.57 6605.34 162.94 o 4 6 2 30670.59 31167.93 562.60 o 6 6 2 298.71 288.92 41.04 o 8 6 2 8030.91 8069.13 227.51 o 10 6 2 22778.85 22692.45 826.06 o 12 6 2 1513.30 1301.87 115.05 o -9 7 2 47.74 21.80 49.70 o -7 7 2 15372.09 14815.20 412.25 o -5 7 2 19841.95 20289.50 403.97 o -3 7 2 521.44 556.81 53.38 o -1 7 2 10996.00 10704.02 288.53 o 1 7 2 10395.87 10025.48 284.59 o 3 7 2 298.97 313.04 57.36 o 5 7 2 14792.63 14113.23 481.01 o 7 7 2 7708.60 7925.40 269.93 o 9 7 2 64.56 121.31 66.82 o -6 8 2 2152.66 2049.06 120.53 o -4 8 2 3770.44 3571.61 159.15 o -2 8 2 1351.81 1190.58 83.48 o 0 8 2 2502.51 2224.17 119.81 o 2 8 2 11560.09 11437.89 288.15 o 4 8 2 2752.55 2607.38 162.35 o 6 8 2 1360.09 1186.82 125.91 o -17 1 3 479.80 329.13 96.30 o -15 1 3 6344.58 6222.78 249.51 o -13 1 3 112.74 24.21 37.40 o -11 1 3 193.85 226.73 19.05 o -9 1 3 3209.31 3039.94 96.06 o -7 1 3 1444.14 1524.07 34.46 o -5 1 3 4618.42 4781.12 71.31 o -3 1 3 11641.86 11510.67 163.24 o -1 1 3 2274.36 2004.77 33.11 o 1 1 3 32.80 59.66 7.35 o 3 1 3 2924.34 2662.94 58.28 o 5 1 3 3576.45 3956.20 61.58 o 7 1 3 653.75 662.00 32.11 o 9 1 3 10833.51 10873.19 172.65 o 11 1 3 10300.13 10304.33 202.67 o 13 1 3 23.45 -0.16 41.69 o 15 1 3 4782.34 4864.31 219.89 o -16 2 3 69.56 12.55 89.38 o -14 2 3 51.16 41.54 63.94 o -12 2 3 1735.84 1577.23 68.20 o -10 2 3 2210.04 2326.28 63.34 o -8 2 3 7423.39 7480.95 180.23 o -6 2 3 26853.38 27763.13 368.59 o -4 2 3 86.46 3.33 12.85 o -2 2 3 19020.74 19832.73 227.97 o 0 2 3 28385.87 28116.48 501.62 o 2 2 3 869.89 946.56 20.79 o 4 2 3 2518.24 2584.41 40.65 o 6 2 3 23084.95 23215.19 327.58 o 8 2 3 977.82 922.87 37.03 o 10 2 3 384.75 322.71 33.52 o 12 2 3 692.41 759.40 56.49 o 14 2 3 183.90 187.43 56.33 o 16 2 3 1768.64 1359.55 138.40 o -15 3 3 3691.98 3552.41 163.27 o -13 3 3 4396.62 4475.34 188.68 o -11 3 3 12092.95 12084.68 239.52 o -9 3 3 6277.53 6384.32 124.35 o -7 3 3 191.09 285.82 23.23 o -5 3 3 31454.65 32703.00 416.40 o -3 3 3 50287.84 51658.43 719.36 o -1 3 3 36.06 18.48 13.26 o 1 3 3 16007.96 16475.28 271.12 o 3 3 3 48399.55 50668.38 715.17 o 5 3 3 9.59 71.70 18.11 o 7 3 3 6171.00 6048.08 97.48 o 9 3 3 2889.44 3048.23 70.81 o 11 3 3 136.90 122.47 33.86 o 13 3 3 8773.16 7494.22 359.08 o 15 3 3 4237.82 3847.00 216.73 o -14 4 3 10254.94 10041.22 387.00 o -12 4 3 7504.93 7116.93 226.51 o -10 4 3 5015.81 5116.36 119.71 o -8 4 3 30410.33 30488.54 507.13 o -6 4 3 4589.55 4833.86 86.54 o -4 4 3 772.99 798.18 35.71 o -2 4 3 43470.44 43834.18 618.90 o 0 4 3 53134.04 54800.22 776.06 o 2 4 3 6474.07 6761.72 103.53 o 4 4 3 9366.17 9640.36 139.17 o 6 4 3 7860.64 8145.98 140.13 o 8 4 3 553.94 438.71 53.64 o 10 4 3 9506.35 9328.81 195.46 o 12 4 3 12879.31 12251.14 378.66 o 14 4 3 517.76 570.65 99.58 o -13 5 3 513.37 277.54 71.96 o -11 5 3 14491.22 15359.02 457.39 o -9 5 3 10224.10 10020.86 232.88 o -7 5 3 6.47 43.39 25.95 o -5 5 3 70248.75 72018.08 1304.94 o -3 5 3 36877.86 36847.21 690.48 o -1 5 3 6948.66 7444.02 131.23 o 1 5 3 49325.89 50912.66 843.88 o 3 5 3 40835.29 40607.16 775.22 o 5 5 3 5662.08 5868.74 122.01 o 7 5 3 11838.78 12066.58 242.26 o 9 5 3 13085.25 12702.33 316.89 o 11 5 3 266.56 342.22 55.41 o 13 5 3 15522.42 16248.05 491.04 o -12 6 3 5821.45 5979.20 216.26 o -10 6 3 135.07 194.48 60.57 o -8 6 3 22462.25 23189.38 609.87 o -6 6 3 28383.42 27913.28 626.76 o -4 6 3 477.16 522.67 48.03 o -2 6 3 42297.46 42007.99 1018.79 o 0 6 3 68025.15 68970.06 1153.27 o 2 6 3 3039.97 3262.18 96.14 o 4 6 3 4802.32 5267.31 160.11 o 6 6 3 36114.66 36263.13 1041.36 o 8 6 3 935.14 982.09 70.22 o 10 6 3 10606.19 10404.08 412.74 o -9 7 3 15704.69 15393.55 533.55 o -7 7 3 938.01 875.81 68.95 o -5 7 3 31398.15 31070.13 889.68 o -3 7 3 69040.45 71167.25 1511.84 o -1 7 3 19.34 18.92 37.59 o 1 7 3 12227.98 12439.64 239.73 o 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