#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/80/2018074.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_2018074_Fobs loop_ _publ_author_name 'Xu, Wenqian' 'Parise, John B.' _publ_section_title ; Synthetic ferric sulfate trihydrate, Fe~2~(SO~4~)~3~·3H~2~O, a new ferric sulfate salt ; _journal_coeditor_code QS3002 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i30 _journal_page_last i32 _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 102.676 _cell_angle_gamma 90.000 _cell_length_a 11.2808 _cell_length_b 6.3358 _cell_length_c 16.2777 _exptl_crystal_F_000 904.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file qs3002Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' feso4j in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 429.55 _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 1 0 0 4440.46 4992.31 149.53 o 2 0 0 440.81 422.83 20.11 o 3 0 0 98808.70 98101.14 2831.59 o 4 0 0 21.28 47.15 16.19 o 5 0 0 16.25 16.06 5.88 o 6 0 0 10276.22 11172.69 327.89 o 7 0 0 182.74 180.85 13.64 o 8 0 0 512.23 444.35 21.85 o 9 0 0 148.84 160.55 16.05 o 10 0 0 134.99 133.57 18.97 o 11 0 0 4307.92 4354.80 233.41 o 12 0 0 28.31 24.93 17.19 o 13 0 0 13.39 16.19 28.61 o 1 1 0 13023.59 13755.90 324.99 o 2 1 0 571.73 468.63 11.51 o 3 1 0 262.58 261.57 8.10 o 4 1 0 565.98 603.78 20.11 o 5 1 0 174.01 244.29 11.28 o 6 1 0 1121.43 1134.35 27.86 o 7 1 0 12252.31 12162.63 252.72 o 8 1 0 1267.51 1186.64 30.68 o 9 1 0 80.01 71.26 9.36 o 10 1 0 9744.41 10403.58 253.91 o 11 1 0 7384.39 7605.08 189.87 o 12 1 0 148.78 155.95 17.70 o 13 1 0 7735.78 8867.05 386.86 o 0 2 0 184512.52 156785.25 7230.82 o 1 2 0 3178.78 3343.00 57.61 o 2 2 0 44.16 49.35 11.89 o 3 2 0 6955.17 5611.98 123.93 o 4 2 0 14.77 25.88 4.42 o 5 2 0 452.43 501.42 14.88 o 6 2 0 400.89 386.83 13.26 o 7 2 0 408.57 383.18 14.04 o 8 2 0 37.60 47.31 9.53 o 9 2 0 3.35 9.79 7.93 o 10 2 0 391.96 445.49 19.20 o 11 2 0 1546.78 1560.20 59.39 o 12 2 0 6.81 14.13 18.29 o 13 2 0 108.31 123.73 53.79 o 1 3 0 6038.65 6221.04 98.99 o 2 3 0 3219.05 2928.98 56.87 o 3 3 0 1215.62 1224.16 29.29 o 4 3 0 293.47 334.54 22.07 o 5 3 0 902.57 852.49 24.90 o 6 3 0 1263.39 1228.93 31.13 o 7 3 0 16336.82 16529.07 342.61 o 8 3 0 2767.26 2806.83 64.52 o 9 3 0 189.40 181.52 17.03 o 10 3 0 12789.30 13655.83 406.22 o 11 3 0 5936.55 5852.27 183.89 o 12 3 0 77.51 50.28 20.80 o 0 4 0 74389.73 75186.48 2169.57 o 1 4 0 2055.54 1994.87 52.38 o 2 4 0 98.26 91.39 7.46 o 3 4 0 9484.90 9391.75 189.34 o 4 4 0 152.82 153.52 9.71 o 5 4 0 47.41 44.48 7.47 o 6 4 0 850.82 788.82 26.96 o 7 4 0 0.72 15.86 20.52 o 8 4 0 51.05 43.54 13.23 o 9 4 0 5.83 17.82 14.85 o 10 4 0 18.87 3.20 15.63 o 11 4 0 1428.47 1666.81 102.03 o 1 5 0 629.86 620.99 29.12 o 2 5 0 6.52 9.09 10.58 o 3 5 0 258.90 256.24 40.63 o 4 5 0 12.63 11.60 10.92 o 5 5 0 37.64 32.40 12.18 o 6 5 0 14.26 10.03 17.50 o 7 5 0 4175.83 4200.04 134.11 o 8 5 0 795.34 768.58 37.19 o 9 5 0 6.24 16.00 16.19 o 10 5 0 3449.64 3563.63 263.66 o 0 6 0 24708.86 25670.79 1062.31 o 1 6 0 2114.21 2244.53 78.04 o 2 6 0 1267.75 1313.70 51.50 o 3 6 0 5848.79 5932.63 183.77 o 4 6 0 79.25 46.20 19.95 o 5 6 0 495.94 504.59 29.37 o 6 6 0 799.22 772.25 38.61 o 7 6 0 13.60 18.29 17.39 o 8 6 0 380.75 388.32 30.45 o 1 7 0 333.12 324.25 27.10 o 2 7 0 44.18 42.12 17.83 o 3 7 0 241.10 232.65 24.72 o 4 7 0 0.53 3.32 18.21 o 5 7 0 114.90 96.81 21.64 o 6 7 0 0.98 9.41 20.05 o -13 1 1 26.94 44.10 25.83 o -12 1 1 20.60 7.44 13.81 o -11 1 1 168.78 154.62 19.41 o -10 1 1 122.00 132.60 11.61 o -9 1 1 31.88 22.33 7.98 o -8 1 1 360.71 369.09 14.49 o -7 1 1 771.72 770.90 21.38 o -6 1 1 0.40 -2.70 4.41 o -5 1 1 644.72 621.89 14.48 o -4 1 1 414.07 389.29 11.19 o -3 1 1 315.33 323.26 10.34 o -2 1 1 443.43 410.97 12.79 o -1 1 1 73.60 77.98 3.28 o 0 1 1 41.89 51.52 2.66 o 1 1 1 522.46 534.49 11.11 o 2 1 1 74.33 77.97 3.96 o 3 1 1 2.06 -2.81 2.81 o 4 1 1 14.62 30.03 5.37 o 5 1 1 317.37 315.06 10.58 o 6 1 1 289.11 282.91 10.82 o 7 1 1 304.10 325.80 12.63 o 8 1 1 191.40 198.23 11.33 o 9 1 1 202.63 211.43 13.85 o 10 1 1 251.86 261.21 15.41 o 11 1 1 76.16 98.51 15.94 o 12 1 1 2.20 -9.33 13.32 o 13 1 1 153.24 125.65 39.73 o -13 2 1 16.00 19.43 21.39 o -12 2 1 19.98 17.10 17.96 o -11 2 1 34.20 24.27 14.20 o -10 2 1 85.99 92.57 14.56 o -9 2 1 93.67 78.79 9.78 o -8 2 1 141.75 126.11 9.84 o -7 2 1 60.53 62.71 9.77 o -6 2 1 59.02 51.15 6.29 o -5 2 1 2508.52 2526.56 55.80 o -4 2 1 6.17 2.51 3.88 o -3 2 1 561.03 574.85 15.45 o -2 2 1 437.17 421.66 15.72 o -1 2 1 2580.70 2669.60 46.57 o 0 2 1 423.07 414.68 11.43 o 1 2 1 150.37 151.32 4.77 o 2 2 1 2232.84 2239.73 53.03 o 3 2 1 440.07 506.02 15.03 o 4 2 1 457.66 406.55 12.22 o 5 2 1 1097.56 1092.95 35.12 o 6 2 1 42.35 41.24 6.18 o 7 2 1 143.63 155.01 9.87 o 8 2 1 94.72 86.97 9.41 o 9 2 1 52.43 63.07 10.98 o 10 2 1 29.04 13.21 11.40 o 11 2 1 94.07 90.70 19.02 o 12 2 1 41.48 20.28 18.39 o 13 2 1 7.91 -9.57 20.80 o -12 3 1 5.07 8.42 17.69 o -11 3 1 157.07 184.86 21.68 o -10 3 1 581.10 584.10 39.98 o -9 3 1 478.76 466.96 21.10 o -8 3 1 69.86 69.96 9.51 o -7 3 1 3754.09 3835.98 84.47 o -6 3 1 1645.61 1567.37 37.89 o -5 3 1 12.49 9.54 5.53 o -4 3 1 3452.79 3649.63 78.95 o -3 3 1 895.23 823.60 21.36 o -2 3 1 48.70 56.52 4.45 o -1 3 1 3685.41 3913.59 68.39 o 0 3 1 884.87 889.28 19.77 o 1 3 1 3732.42 3928.69 63.53 o 2 3 1 1488.48 1529.66 31.63 o 3 3 1 56.12 63.41 7.75 o 4 3 1 96.76 88.71 8.54 o 5 3 1 0.93 11.08 5.85 o 6 3 1 55.94 53.15 7.38 o 7 3 1 145.86 172.23 17.95 o 8 3 1 388.16 397.28 40.61 o 9 3 1 161.40 154.52 14.44 o 10 3 1 93.12 68.89 14.25 o 11 3 1 501.69 464.25 33.76 o 12 3 1 1327.48 1337.63 75.46 o -12 4 1 240.34 262.04 33.60 o -11 4 1 143.15 132.46 28.29 o -10 4 1 387.42 333.33 25.28 o -9 4 1 1.88 6.70 13.01 o -8 4 1 2.13 3.78 18.07 o -7 4 1 463.35 441.51 25.03 o -6 4 1 36.04 29.36 9.40 o -5 4 1 2152.07 2169.51 58.31 o -4 4 1 103.46 99.31 8.57 o -3 4 1 808.88 816.86 18.02 o -2 4 1 328.57 347.39 10.19 o -1 4 1 3754.99 3734.05 81.26 o 0 4 1 3570.62 3681.17 72.07 o 1 4 1 193.61 198.20 9.03 o 2 4 1 3052.59 3037.93 55.01 o 3 4 1 751.58 678.03 17.50 o 4 4 1 385.81 376.41 17.07 o 5 4 1 1326.53 1305.15 38.61 o 6 4 1 1255.83 1207.36 66.25 o 7 4 1 83.76 108.84 19.67 o 8 4 1 25.51 25.68 13.40 o 9 4 1 24.42 6.98 13.41 o 10 4 1 0.62 -5.32 16.84 o 11 4 1 360.02 383.26 31.22 o -10 5 1 385.07 463.81 32.33 o -9 5 1 352.09 370.87 29.19 o -8 5 1 256.42 233.19 27.71 o -7 5 1 2068.33 1966.86 70.18 o -6 5 1 207.96 253.27 20.63 o -5 5 1 572.95 499.96 26.56 o -4 5 1 408.96 493.29 25.48 o -3 5 1 319.52 308.70 20.25 o -2 5 1 269.09 213.31 17.66 o -1 5 1 2.84 4.11 8.35 o 0 5 1 216.96 238.58 28.95 o 1 5 1 1560.64 1607.32 39.87 o 2 5 1 87.60 93.67 13.59 o 3 5 1 325.01 308.87 19.92 o 4 5 1 294.12 325.54 21.96 o 5 5 1 189.31 195.58 30.74 o 6 5 1 3.09 -4.79 12.17 o 7 5 1 4.40 5.95 14.06 o 8 5 1 304.98 265.59 31.39 o 9 5 1 10.81 33.72 21.34 o 10 5 1 0.32 -5.76 17.02 o -9 6 1 9.65 7.00 18.30 o -8 6 1 166.85 127.05 22.08 o -7 6 1 259.67 238.67 23.82 o -6 6 1 4.66 23.09 15.53 o -5 6 1 2143.08 2152.03 154.27 o -4 6 1 220.47 221.95 39.57 o -3 6 1 954.85 992.51 42.83 o -2 6 1 280.11 266.86 22.60 o -1 6 1 3103.99 3116.39 149.45 o 0 6 1 4607.90 4831.56 151.92 o 1 6 1 122.67 107.86 21.58 o 2 6 1 3236.42 3222.52 159.18 o 3 6 1 2455.76 2525.76 164.57 o 4 6 1 186.15 188.76 20.93 o 5 6 1 1772.29 1691.82 88.78 o 6 6 1 2463.45 2438.92 85.95 o 7 6 1 31.94 19.91 16.80 o 8 6 1 68.07 22.01 18.37 o -6 7 1 495.17 441.03 31.15 o -5 7 1 83.80 72.12 20.75 o -4 7 1 1565.91 1607.24 63.12 o -3 7 1 15.90 10.72 18.02 o -2 7 1 3.79 -2.60 15.97 o -1 7 1 207.37 202.52 23.69 o 0 7 1 21.61 11.13 16.81 o 1 7 1 1200.11 1246.08 52.95 o 2 7 1 139.58 127.59 21.22 o 3 7 1 24.76 4.70 18.24 o 4 7 1 262.41 232.12 26.30 o 5 7 1 570.92 568.85 35.41 o 6 7 1 42.33 20.31 20.37 o -13 0 2 287.08 303.96 39.73 o -12 0 2 526.40 464.94 29.44 o -11 0 2 5197.25 5589.79 174.00 o -10 0 2 13.90 4.05 13.33 o -9 0 2 677.85 675.99 29.94 o -8 0 2 108.41 148.49 13.93 o -7 0 2 2819.80 2685.83 135.55 o -6 0 2 51292.61 55089.37 1590.26 o -5 0 2 1590.34 1500.77 48.21 o -4 0 2 14582.52 14559.88 423.10 o -3 0 2 57624.35 57198.40 1648.77 o -2 0 2 1174.76 1213.21 33.80 o -1 0 2 19768.96 18186.62 441.25 o 0 0 2 8063.24 8843.42 205.96 o 1 0 2 12561.64 13364.37 537.81 o 2 0 2 2355.87 2664.38 79.78 o 3 0 2 9140.83 9836.77 233.43 o 4 0 2 4293.21 3400.28 100.48 o 5 0 2 4641.32 4800.27 203.57 o 6 0 2 35441.79 37662.39 1126.82 o 7 0 2 18128.98 19561.90 1329.16 o 8 0 2 618.08 574.33 26.00 o 9 0 2 4915.69 4725.31 146.55 o 10 0 2 1704.55 1783.38 90.91 o 11 0 2 6.52 31.88 19.62 o 12 0 2 2236.81 2057.75 106.77 o 13 0 2 186.20 174.63 34.17 o -13 1 2 1031.65 1242.94 54.34 o -12 1 2 401.78 448.38 24.19 o -11 1 2 2756.93 2851.70 77.97 o -10 1 2 31.51 58.63 9.64 o -9 1 2 203.54 208.14 13.26 o -8 1 2 116.14 93.06 8.67 o -7 1 2 17033.36 16738.17 407.63 o -6 1 2 8245.52 8321.51 156.18 o -5 1 2 1729.04 1765.97 39.63 o -4 1 2 50383.70 49611.30 829.31 o -3 1 2 11076.52 11123.37 203.59 o -2 1 2 4422.95 4718.53 87.04 o -1 1 2 20481.76 20739.23 347.40 o 0 1 2 8682.00 9437.86 173.17 o 1 1 2 340.29 300.28 6.41 o 2 1 2 9942.56 10029.10 183.88 o 3 1 2 3906.28 3916.24 82.51 o 4 1 2 67.88 269.42 9.09 o 5 1 2 444.22 546.14 13.05 o 6 1 2 1518.13 1581.31 32.27 o 7 1 2 27391.18 27908.48 572.75 o 8 1 2 1588.94 1612.26 39.63 o 9 1 2 117.67 153.76 11.69 o 10 1 2 4149.56 4157.40 114.78 o 11 1 2 494.21 498.14 39.06 o 12 1 2 103.06 114.32 19.77 o 13 1 2 18.86 46.73 20.46 o -13 2 2 274.40 276.86 28.36 o -12 2 2 10.99 34.85 20.66 o -11 2 2 1954.46 2001.02 103.94 o -10 2 2 181.22 204.32 26.04 o -9 2 2 4883.97 4845.55 106.05 o -8 2 2 613.28 635.55 25.77 o -7 2 2 4907.99 4642.37 92.97 o -6 2 2 10555.39 10145.05 211.09 o -5 2 2 1364.19 1247.11 29.66 o -4 2 2 16569.72 16069.21 330.33 o -3 2 2 9483.51 8252.45 170.84 o -2 2 2 855.54 744.14 17.98 o -1 2 2 16120.83 16943.87 285.03 o 0 2 2 1074.60 1129.53 23.70 o 1 2 2 7366.95 7453.63 133.91 o 2 2 2 573.67 534.86 14.14 o 3 2 2 1425.29 1234.75 28.68 o 4 2 2 3959.95 3469.00 74.53 o 5 2 2 553.01 483.43 17.35 o 6 2 2 8530.92 8685.88 197.96 o 7 2 2 14991.94 15073.77 361.34 o 8 2 2 9.92 19.00 8.43 o 9 2 2 148.91 132.17 17.56 o 10 2 2 1540.77 1649.87 49.81 o 11 2 2 16.62 21.94 13.79 o 12 2 2 305.29 280.52 22.43 o -12 3 2 592.86 587.23 34.69 o -11 3 2 1838.62 1800.94 67.11 o -10 3 2 393.20 408.56 21.48 o -9 3 2 936.19 913.19 61.70 o -8 3 2 43.91 55.51 10.26 o -7 3 2 21990.12 21860.62 450.65 o -6 3 2 7230.42 6870.55 145.46 o -5 3 2 106.06 90.68 8.14 o -4 3 2 56670.18 57112.27 1274.18 o -3 3 2 4873.63 4796.17 101.76 o -2 3 2 2.26 1.73 3.13 o -1 3 2 39930.78 41785.09 729.50 o 0 3 2 2345.53 2385.89 47.54 o 1 3 2 7650.99 8474.20 145.00 o 2 3 2 2083.58 2124.60 42.31 o 3 3 2 479.92 472.32 14.44 o 4 3 2 6727.73 6723.43 166.81 o 5 3 2 1431.23 1445.47 34.99 o 6 3 2 598.36 561.57 21.11 o 7 3 2 28871.37 30395.20 721.89 o 8 3 2 2082.72 1987.50 56.04 o 9 3 2 149.44 128.58 14.16 o 10 3 2 4586.34 4717.62 122.31 o 11 3 2 321.86 315.22 34.91 o 12 3 2 127.82 101.93 21.09 o -12 4 2 228.10 190.59 26.18 o -11 4 2 791.56 885.20 111.27 o -10 4 2 140.68 137.37 19.76 o -9 4 2 396.08 310.00 31.80 o -8 4 2 502.57 453.66 22.41 o -7 4 2 2188.34 2195.64 120.27 o -6 4 2 10886.74 10397.19 252.21 o -5 4 2 597.31 581.00 21.82 o -4 4 2 5089.50 4908.12 254.03 o -3 4 2 11079.22 11074.63 230.87 o -2 4 2 579.69 520.71 16.57 o -1 4 2 4642.72 4624.48 106.72 o 0 4 2 1295.22 1486.56 32.68 o 1 4 2 3331.63 3410.27 67.19 o 2 4 2 398.99 409.34 14.48 o 3 4 2 1846.34 1926.27 62.78 o 4 4 2 3767.60 4024.09 101.91 o 5 4 2 503.87 507.29 20.67 o 6 4 2 5832.00 5742.46 143.48 o 7 4 2 8818.86 9083.68 299.10 o 8 4 2 290.10 304.94 27.52 o 9 4 2 224.71 233.16 22.31 o 10 4 2 914.65 919.43 109.88 o 11 4 2 48.62 56.03 20.15 o -10 5 2 48.92 57.78 19.01 o -9 5 2 42.73 36.46 17.81 o -8 5 2 10.92 1.65 14.32 o -7 5 2 4808.28 4696.50 148.40 o -6 5 2 1785.62 1774.02 63.58 o -5 5 2 29.90 0.53 15.12 o -4 5 2 6788.85 7012.48 150.00 o -3 5 2 867.38 875.25 25.37 o -2 5 2 510.40 488.64 20.39 o -1 5 2 1391.73 1370.35 40.49 o 0 5 2 805.96 856.51 30.89 o 1 5 2 262.35 293.16 17.56 o 2 5 2 278.06 288.74 14.64 o 3 5 2 241.59 234.49 15.47 o 4 5 2 866.46 897.08 41.52 o 5 5 2 57.53 48.48 13.20 o 6 5 2 545.96 478.00 27.43 o 7 5 2 7447.03 6752.90 207.76 o 8 5 2 812.88 749.05 36.95 o 9 5 2 56.89 34.56 17.86 o 10 5 2 1102.77 988.90 67.04 o -9 6 2 9.91 15.94 18.69 o -8 6 2 62.56 47.52 18.56 o -7 6 2 1047.87 929.02 44.31 o -6 6 2 4492.94 4415.97 218.69 o -5 6 2 41.66 39.11 34.25 o -4 6 2 2802.33 2506.56 85.96 o -3 6 2 4815.97 4444.94 157.62 o -2 6 2 147.41 149.38 18.73 o -1 6 2 2636.30 2569.99 86.99 o 0 6 2 454.30 439.70 27.16 o 1 6 2 2296.86 2359.79 81.22 o 2 6 2 227.26 233.20 34.09 o 3 6 2 1303.85 1324.70 92.30 o 4 6 2 3975.51 4210.27 135.15 o 5 6 2 4.12 9.81 15.29 o 6 6 2 2817.97 2666.41 92.47 o 7 6 2 4212.27 4050.07 249.68 o 8 6 2 0.18 0.48 18.88 o -6 7 2 1597.31 1554.58 63.64 o -5 7 2 171.63 161.09 23.15 o -4 7 2 3467.84 3771.20 178.96 o -3 7 2 617.29 668.22 53.14 o -2 7 2 3.91 -0.82 16.08 o -1 7 2 980.23 890.12 42.08 o 0 7 2 477.78 506.78 31.88 o 1 7 2 537.51 554.61 37.93 o 2 7 2 101.52 92.81 19.98 o 3 7 2 144.15 120.10 21.92 o 4 7 2 1532.78 1335.54 77.67 o 5 7 2 495.84 446.18 96.47 o -13 1 3 67.95 50.73 19.02 o -12 1 3 18.54 8.66 13.19 o -11 1 3 2.39 -2.12 11.21 o -10 1 3 24.70 20.32 8.97 o -9 1 3 46.90 41.03 8.31 o -8 1 3 5.45 13.24 7.58 o -7 1 3 95.46 89.20 7.65 o -6 1 3 7.91 13.18 3.02 o -5 1 3 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