#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/64/2206473.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_2206473_Fobs loop_ _publ_author_name 'Fu, Yun-Long' 'Xu, Zhi-Wei' 'Ren, Jia-Lin' 'Ng, Seik Weng' _publ_section_title ; 4,4'-Bipyridinium(2+) hexaaquairon(II) disulfate dihydrate ; _journal_coeditor_code IS6106 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1639 _journal_page_last m1640 _journal_volume 61 _journal_year 2005 _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 96.670 _cell_angle_gamma 90.000 _cell_length_a 17.5430 _cell_length_b 9.0676 _cell_length_c 13.7592 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file is6106Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 373.80 _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 29538.73 25012.82 773.72 o 4 0 0 62.52 45.70 9.16 o 6 0 0 1277.52 1527.00 80.26 o 8 0 0 14388.72 15657.64 380.67 o 10 0 0 2728.54 2763.62 135.84 o 12 0 0 48.82 108.87 24.34 o 14 0 0 2339.83 2264.12 102.33 o 16 0 0 2.25 33.64 16.51 o 18 0 0 59.99 111.43 49.74 o 20 0 0 390.26 410.27 61.39 o 22 0 0 2347.42 1945.84 168.29 o 1 1 0 51.30 89.84 5.56 o 3 1 0 1905.25 2158.36 36.44 o 5 1 0 13027.80 13723.36 204.68 o 7 1 0 6234.56 6292.62 104.78 o 9 1 0 312.36 261.66 16.69 o 11 1 0 39.41 65.00 11.10 o 13 1 0 192.74 192.55 18.74 o 15 1 0 480.87 488.04 29.55 o 17 1 0 410.30 484.37 38.47 o 19 1 0 122.30 207.64 29.75 o 21 1 0 1.51 56.27 23.55 o 0 2 0 139723.23 97411.27 2072.63 o 2 2 0 4711.20 5171.91 70.69 o 4 2 0 572.16 508.48 18.11 o 6 2 0 2076.23 2031.80 42.24 o 8 2 0 7002.01 7654.58 109.21 o 10 2 0 7542.18 7553.63 112.13 o 12 2 0 1405.32 1284.50 39.30 o 14 2 0 4394.56 4033.47 81.57 o 16 2 0 357.08 350.96 30.83 o 18 2 0 186.02 253.43 28.22 o 20 2 0 16.24 68.68 22.14 o 22 2 0 1121.70 1340.61 149.02 o 1 3 0 4582.09 4845.98 70.05 o 3 3 0 601.65 571.41 16.07 o 5 3 0 2021.04 2391.93 46.97 o 7 3 0 2269.20 2213.82 43.87 o 9 3 0 2001.04 1975.32 43.97 o 11 3 0 113.77 117.74 18.57 o 13 3 0 2463.40 2324.87 54.99 o 15 3 0 1341.14 1279.97 46.77 o 17 3 0 187.77 231.26 26.81 o 19 3 0 211.16 203.19 31.61 o 21 3 0 104.18 88.10 35.99 o 0 4 0 1138.69 1750.74 52.59 o 2 4 0 12.85 37.50 8.95 o 4 4 0 2226.08 2218.82 38.53 o 6 4 0 1183.87 1397.43 45.05 o 8 4 0 2234.49 2393.97 49.24 o 10 4 0 6399.23 5972.95 165.45 o 12 4 0 4269.70 4007.07 76.81 o 14 4 0 3920.86 3537.80 90.09 o 16 4 0 547.30 499.12 44.20 o 18 4 0 311.01 311.10 34.64 o 20 4 0 102.78 147.71 39.65 o 1 5 0 327.66 340.12 17.61 o 3 5 0 24.15 9.13 9.58 o 5 5 0 4624.98 4642.24 84.62 o 7 5 0 178.26 237.84 23.26 o 9 5 0 5461.05 5308.46 98.91 o 11 5 0 51.59 39.80 15.76 o 13 5 0 2160.26 2032.73 87.50 o 15 5 0 1009.64 972.63 70.81 o 17 5 0 249.06 284.80 35.71 o 19 5 0 188.16 245.32 35.43 o 0 6 0 6222.29 5952.06 151.13 o 2 6 0 2072.24 1890.09 51.24 o 4 6 0 7616.44 7522.21 135.86 o 6 6 0 2582.35 2398.45 58.56 o 8 6 0 1608.11 1524.51 55.36 o 10 6 0 865.33 871.46 39.12 o 12 6 0 569.03 567.29 38.76 o 14 6 0 1095.93 1059.25 52.50 o 16 6 0 6.43 30.54 17.02 o 18 6 0 198.11 227.76 39.76 o 1 7 0 363.99 438.32 35.54 o 3 7 0 377.85 360.33 27.90 o 5 7 0 904.59 1052.99 47.65 o 7 7 0 362.27 342.37 30.63 o 9 7 0 3294.61 3071.46 102.05 o 11 7 0 942.81 936.54 55.75 o 13 7 0 442.62 442.14 37.55 o 15 7 0 1037.09 975.58 53.44 o 17 7 0 2.09 37.90 19.90 o 0 8 0 1480.27 1508.41 74.71 o 2 8 0 1498.56 1352.78 71.81 o 4 8 0 3847.21 3778.43 103.65 o 6 8 0 3723.38 3321.10 88.91 o 8 8 0 1373.45 1382.73 57.20 o 10 8 0 213.75 249.07 34.34 o 12 8 0 110.24 97.40 24.76 o 14 8 0 104.42 141.78 30.28 o 16 8 0 30.44 54.93 23.80 o 1 9 0 152.67 151.06 24.13 o 3 9 0 445.40 543.83 43.22 o 5 9 0 18.86 34.95 18.42 o 7 9 0 470.35 594.00 42.46 o 9 9 0 882.49 869.09 74.39 o 11 9 0 327.94 415.13 44.18 o 13 9 0 128.38 232.04 32.75 o 0 10 0 1115.17 952.38 81.99 o 2 10 0 51.45 129.80 22.63 o 4 10 0 955.36 973.25 60.03 o 6 10 0 1914.53 1820.53 90.95 o 8 10 0 808.90 683.02 55.05 o 10 10 0 528.66 525.02 55.66 o 1 11 0 62.04 78.26 20.61 o 3 11 0 138.35 183.44 30.51 o 5 11 0 223.05 176.59 28.54 o 7 11 0 36.59 93.04 43.39 o -21 1 1 328.53 572.74 107.24 o -19 1 1 4856.15 4531.23 146.22 o -17 1 1 426.57 475.91 45.78 o -15 1 1 656.38 647.85 32.93 o -13 1 1 3.37 17.27 10.88 o -11 1 1 1785.02 1611.72 47.37 o -9 1 1 13144.09 12776.20 167.92 o -7 1 1 7269.31 6839.16 93.75 o -5 1 1 6263.54 6592.64 118.94 o -3 1 1 146.26 193.17 7.94 o -1 1 1 34.28 123.92 7.74 o 1 1 1 1355.17 1667.67 31.25 o 3 1 1 114487.20 84296.28 2735.27 o 5 1 1 46301.20 43034.09 860.75 o 7 1 1 743.39 673.06 19.73 o 9 1 1 6413.63 6862.58 101.41 o 11 1 1 1285.65 1398.50 50.79 o 13 1 1 672.07 693.16 35.63 o 15 1 1 1928.30 2034.87 55.20 o 17 1 1 2150.99 1973.89 97.74 o 19 1 1 256.34 322.53 37.68 o 21 1 1 14.42 107.51 49.91 o -22 2 1 74.84 276.32 69.89 o -20 2 1 341.11 363.16 43.21 o -18 2 1 121.97 155.68 22.94 o -16 2 1 4501.14 4127.98 97.01 o -14 2 1 328.63 369.36 34.81 o -12 2 1 520.93 445.65 24.99 o -10 2 1 26.72 4.02 10.12 o -8 2 1 2515.38 3047.00 54.19 o -6 2 1 906.90 856.01 22.93 o -4 2 1 6.95 33.71 6.41 o -2 2 1 92.92 93.45 9.59 o 0 2 1 8613.68 9643.67 113.04 o 2 2 1 72.04 80.11 7.41 o 4 2 1 18677.99 19626.75 238.77 o 6 2 1 338.73 344.65 15.88 o 8 2 1 7680.52 8664.72 121.36 o 10 2 1 928.35 872.19 33.23 o 12 2 1 1091.77 1017.48 36.72 o 14 2 1 1535.10 1335.67 40.89 o 16 2 1 122.51 114.14 20.64 o 18 2 1 457.43 482.13 43.70 o 20 2 1 876.47 908.15 58.63 o 22 2 1 19.96 142.73 60.95 o -21 3 1 394.91 366.95 55.53 o -19 3 1 657.09 678.35 111.51 o -17 3 1 1210.06 1265.16 55.53 o -15 3 1 530.61 522.10 30.64 o -13 3 1 1632.08 1588.19 58.99 o -11 3 1 2417.88 2480.55 58.40 o -9 3 1 19694.01 19269.91 246.81 o -7 3 1 12002.53 12238.27 171.68 o -5 3 1 13870.07 14267.49 179.15 o -3 3 1 2453.03 2708.34 46.01 o -1 3 1 5028.32 5128.60 73.60 o 1 3 1 2459.02 2288.04 35.88 o 3 3 1 185.84 144.34 10.16 o 5 3 1 24309.44 23738.41 273.73 o 7 3 1 1562.80 1663.59 37.23 o 9 3 1 38.60 42.65 11.47 o 11 3 1 641.61 668.57 28.65 o 13 3 1 5320.05 5064.26 90.39 o 15 3 1 2115.88 1871.77 86.45 o 17 3 1 989.98 1042.64 49.67 o 19 3 1 440.72 466.44 42.12 o 21 3 1 17.52 124.27 34.24 o -20 4 1 189.48 282.27 41.72 o -18 4 1 405.66 432.07 79.99 o -16 4 1 2355.36 2157.95 75.04 o -14 4 1 227.53 263.13 24.57 o -12 4 1 863.79 885.66 37.53 o -10 4 1 7117.53 6604.51 158.31 o -8 4 1 9.38 16.82 9.41 o -6 4 1 2393.25 2435.18 42.48 o -4 4 1 2381.54 2993.90 53.61 o -2 4 1 1411.32 1534.50 33.67 o 0 4 1 481.95 668.05 17.35 o 2 4 1 619.92 759.24 20.88 o 4 4 1 2.28 6.21 7.01 o 6 4 1 6406.04 6708.42 98.06 o 8 4 1 2709.65 2291.17 48.73 o 10 4 1 88.87 81.77 15.00 o 12 4 1 4022.66 3904.98 84.13 o 14 4 1 1934.27 1895.94 68.08 o 16 4 1 543.07 499.89 46.19 o 18 4 1 264.71 358.59 37.62 o 20 4 1 97.13 170.31 33.35 o -19 5 1 450.63 408.62 54.50 o -17 5 1 361.34 365.46 38.14 o -15 5 1 1431.95 1249.03 99.32 o -13 5 1 1681.44 1575.40 107.59 o -11 5 1 1508.96 1534.72 54.01 o -9 5 1 3880.00 3642.72 76.56 o -7 5 1 5088.11 4908.91 100.14 o -5 5 1 14270.78 14581.67 195.97 o -3 5 1 2620.41 2618.83 51.68 o -1 5 1 941.32 940.86 27.43 o 1 5 1 3763.72 3692.12 56.74 o 3 5 1 4869.94 4782.66 84.24 o 5 5 1 4632.46 4405.74 81.68 o 7 5 1 1570.20 1482.39 42.79 o 9 5 1 13.27 28.99 14.27 o 11 5 1 239.46 293.65 25.76 o 13 5 1 2278.16 2051.38 66.41 o 15 5 1 829.55 884.82 49.02 o 17 5 1 537.03 544.87 53.82 o 19 5 1 98.50 130.71 31.99 o -18 6 1 148.07 133.14 28.81 o -16 6 1 786.45 842.17 67.01 o -14 6 1 424.89 470.22 70.88 o -12 6 1 250.90 253.36 28.57 o -10 6 1 5383.54 5124.43 101.37 o -8 6 1 258.10 365.61 27.01 o -6 6 1 1155.98 1288.69 41.88 o -4 6 1 78.66 53.13 14.58 o -2 6 1 11.97 33.99 15.69 o 0 6 1 193.90 162.87 20.41 o 2 6 1 659.47 692.94 32.55 o 4 6 1 52.43 68.03 13.98 o 6 6 1 8029.58 7894.70 146.57 o 8 6 1 5808.00 5481.95 103.91 o 10 6 1 114.41 113.36 19.54 o 12 6 1 3241.41 3033.89 83.92 o 14 6 1 1191.13 1143.08 55.03 o 16 6 1 368.80 357.64 35.19 o 18 6 1 260.20 278.67 50.21 o -17 7 1 60.67 106.60 27.13 o -15 7 1 395.21 437.71 38.93 o -13 7 1 273.13 320.04 32.24 o -11 7 1 440.39 414.68 34.49 o -9 7 1 29.70 39.68 15.69 o -7 7 1 20.54 37.29 17.24 o -5 7 1 3456.84 3278.17 83.22 o -3 7 1 6445.78 6201.91 116.09 o -1 7 1 5251.11 5008.21 99.32 o 1 7 1 4136.85 3882.05 83.71 o 3 7 1 6630.70 6400.70 128.72 o 5 7 1 535.80 569.82 36.93 o 7 7 1 947.04 884.04 52.64 o 9 7 1 1521.19 1397.80 53.20 o 11 7 1 602.80 642.15 53.32 o 13 7 1 308.87 319.16 32.99 o 15 7 1 161.37 279.38 62.85 o 17 7 1 372.76 431.53 40.05 o -16 8 1 672.64 546.56 101.37 o -14 8 1 10.46 20.02 27.95 o -12 8 1 49.43 137.08 25.01 o -10 8 1 531.16 617.27 42.12 o -8 8 1 64.58 95.41 21.02 o -6 8 1 314.63 348.34 31.35 o -4 8 1 2888.77 2776.11 78.70 o -2 8 1 541.52 526.82 34.45 o 0 8 1 5211.39 5112.33 106.04 o 2 8 1 35.62 45.86 16.57 o 4 8 1 713.30 739.06 49.12 o 6 8 1 840.02 950.96 48.41 o 8 8 1 116.95 136.54 23.62 o 10 8 1 59.86 46.77 22.40 o 12 8 1 824.54 824.34 56.82 o 14 8 1 481.78 480.01 47.41 o 16 8 1 86.80 85.70 27.64 o -13 9 1 493.70 608.80 89.96 o -11 9 1 239.32 181.86 34.66 o -9 9 1 21.99 61.69 19.52 o -7 9 1 43.98 90.79 21.77 o -5 9 1 116.34 132.89 24.23 o -3 9 1 2822.18 2511.44 77.75 o -1 9 1 3803.25 3566.99 95.93 o 1 9 1 1075.02 1196.32 58.30 o 3 9 1 65.25 78.46 20.94 o 5 9 1 221.82 231.66 28.43 o 7 9 1 683.45 683.81 52.29 o 9 9 1 1619.49 1595.15 74.97 o 11 9 1 958.34 1017.28 64.27 o 13 9 1 467.49 507.68 49.20 o -12 10 1 40.82 11.50 40.30 o -10 10 1 117.50 96.47 26.14 o -8 10 1 20.28 58.22 20.50 o -6 10 1 391.72 504.56 58.87 o -4 10 1 580.37 588.59 43.84 o -2 10 1 36.69 80.72 23.86 o 0 10 1 1114.38 1182.11 62.81 o 2 10 1 130.62 163.29 33.24 o 4 10 1 83.88 162.90 29.84 o 6 10 1 26.67 79.87 23.49 o 8 10 1 0.84 33.06 20.46 o 10 10 1 1.19 85.33 26.39 o -7 11 1 72.18 94.35 27.45 o -5 11 1 65.84 69.10 24.22 o -3 11 1 1823.72 1595.45 77.87 o -1 11 1 2298.36 2219.13 85.87 o 1 11 1 139.82 164.80 38.00 o 3 11 1 399.38 431.77 39.72 o 5 11 1 38.28 94.17 26.37 o 7 11 1 373.00 267.77 57.39 o -22 0 2 292.93 613.19 108.82 o -20 0 2 351.42 425.94 79.08 o -18 0 2 1398.56 1193.07 85.50 o -16 0 2 8255.37 7511.54 241.63 o -14 0 2 3006.97 2937.32 92.53 o -12 0 2 1178.75 1225.01 44.80 o -10 0 2 1039.24 1005.00 42.27 o -8 0 2 7151.55 7458.10 137.26 o -6 0 2 1350.45 1086.73 31.63 o -4 0 2 80695.79 77278.33 1646.83 o -2 0 2 13997.54 15895.15 296.19 o 0 0 2 1120.98 861.51 36.41 o 2 0 2 5233.57 5115.62 130.69 o 4 0 2 31516.07 32064.10 520.73 o 6 0 2 14676.28 15200.51 253.25 o 8 0 2 1979.97 1894.76 50.88 o 10 0 2 7257.80 7476.86 145.80 o 12 0 2 18.81 35.75 16.46 o 14 0 2 49.23 58.49 22.82 o 16 0 2 11.97 -16.47 22.91 o 18 0 2 3273.77 3230.74 142.54 o 20 0 2 2479.51 2509.15 327.04 o 22 0 2 85.68 135.31 55.24 o -21 1 2 20.02 68.11 24.84 o -19 1 2 169.66 207.88 30.10 o -17 1 2 38.00 42.00 16.04 o -15 1 2 30.46 59.98 14.94 o -13 1 2 1082.47 1075.67 34.16 o -11 1 2 542.27 598.27 22.05 o -9 1 2 164.83 207.34 13.70 o -7 1 2 9472.48 10885.83 140.54 o -5 1 2 305.65 328.28 12.07 o -3 1 2 1158.31 1178.44 20.73 o -1 1 2 4262.03 4641.35 73.38 o 1 1 2 2584.83 2909.08 38.40 o 3 1 2 5327.53 5852.93 78.89 o 5 1 2 283.87 340.51 14.02 o 7 1 2 4372.65 4445.48 72.78 o 9 1 2 72.40 77.40 10.47 o 11 1 2 12.23 17.40 10.44 o 13 1 2 67.97 94.29 15.96 o 15 1 2 274.61 314.89 29.03 o 17 1 2 465.75 549.93 44.64 o 19 1 2 2.84 79.77 23.06 o 21 1 2 52.73 143.50 28.08 o -22 2 2 7.33 26.36 23.62 o -20 2 2 163.67 246.52 35.70 o -18 2 2 547.84 605.80 39.37 o -16 2 2 2422.98 2363.65 61.52 o -14 2 2 3898.64 3939.28 94.08 o -12 2 2 1299.01 1248.87 38.10 o -10 2 2 2756.19 2988.84 56.64 o -8 2 2 2007.33 1995.31 41.43 o -6 2 2 11574.64 12101.72 146.11 o -4 2 2 50828.52 48579.35 539.06 o -2 2 2 10367.46 11556.30 135.27 o 0 2 2 1224.23 1287.53 24.76 o 2 2 2 4129.56 4752.18 70.23 o 4 2 2 112.55 136.73 9.15 o 6 2 2 5463.51 5457.90 74.48 o 8 2 2 8433.68 7985.89 105.69 o 10 2 2 10665.75 10590.26 148.44 o 12 2 2 22.89 28.90 12.46 o 14 2 2 47.70 23.58 13.65 o 16 2 2 781.57 879.68 59.90 o 18 2 2 1934.86 1784.67 79.81 o 20 2 2 1416.44 1537.69 73.52 o -21 3 2 21.62 42.14 30.07 o -19 3 2 785.36 597.29 66.86 o -17 3 2 253.35 268.97 25.43 o -15 3 2 0.10 32.96 12.64 o -13 3 2 2297.14 2267.09 56.09 o -11 3 2 8.01 21.07 10.57 o -9 3 2 66.18 123.70 13.70 o -7 3 2 4768.67 5454.16 76.59 o -5 3 2 19.97 9.72 6.10 o -3 3 2 880.85 982.45 26.20 o -1 3 2 911.41 900.05 19.73 o 1 3 2 3554.88 3717.78 52.88 o 3 3 2 585.22 593.39 17.43 o 5 3 2 6790.96 6718.05 89.10 o 7 3 2 3233.13 3409.22 54.11 o 9 3 2 1979.96 2011.81 45.06 o 11 3 2 2702.28 2692.00 57.20 o 13 3 2 28.64 22.11 15.90 o 15 3 2 1118.47 1016.07 44.42 o 17 3 2 1492.10 1448.61 64.99 o 19 3 2 0.03 57.25 37.46 o 21 3 2 105.82 144.04 65.76 o -20 4 2 1.55 14.68 48.22 o -18 4 2 86.19 141.61 28.10 o -16 4 2 629.57 772.84 52.40 o -14 4 2 2166.12 2205.26 64.21 o -12 4 2 1712.51 1602.37 51.00 o -10 4 2 470.66 560.13 26.07 o -8 4 2 983.14 849.39 27.53 o -6 4 2 16929.29 17658.68 211.75 o -4 4 2 19310.76 18203.51 215.41 o -2 4 2 5978.67 6261.67 92.05 o 0 4 2 2840.10 2958.46 46.72 o 2 4 2 4287.59 4800.51 67.92 o 4 4 2 6748.20 7544.90 100.04 o 6 4 2 6423.43 6191.66 92.66 o 8 4 2 4915.65 4833.66 81.23 o 10 4 2 6757.72 6504.20 105.37 o 12 4 2 147.00 178.08 22.87 o 14 4 2 436.46 446.09 34.64 o 16 4 2 1248.42 1163.53 63.45 o 18 4 2 562.73 616.21 57.05 o 20 4 2 534.40 581.30 57.62 o -19 5 2 1115.39 1228.59 200.58 o -17 5 2 232.08 249.94 33.83 o -15 5 2 139.13 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