#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/74/2217496.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_2217496_Fobs loop_ _publ_author_name 'Wu, Wen' 'Xie, J.-M.' 'Xie, D.-P.' 'Xuan, Y.-W.' _publ_section_title ; Poly[hexaaquacopper(II) [di-\m~3~-sulfato-disodiate(I)]] ; _journal_coeditor_code FI2054 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i7 _journal_volume 64 _journal_year 2008 _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 105.562 _cell_angle_gamma 90.000 _cell_length_a 6.2345 _cell_length_b 12.3331 _cell_length_c 9.1822 _exptl_crystal_F_000 414.00 _reflns_d_resolution_high 0.8110 _[local]_cod_data_source_file fi2054Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 138.50 _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 2954.74 2776.84 11.53 o 2 0 0 162.13 156.09 3.33 o 3 0 0 11530.29 11748.55 56.91 o 4 0 0 2133.48 2084.91 9.32 o 5 0 0 877.57 835.46 3.92 o 6 0 0 81.72 87.23 3.75 o 7 0 0 396.32 341.40 6.21 o 1 1 0 2971.51 2844.90 17.36 o 2 1 0 567.60 547.04 16.46 o 3 1 0 284.81 275.30 10.34 o 4 1 0 16.81 38.66 2.01 o 5 1 0 1217.49 1123.13 263.66 o 6 1 0 39.39 47.70 2.78 o 7 1 0 211.10 199.77 10.84 o 0 2 0 3080.55 2457.01 142.40 o 1 2 0 3095.46 3339.35 85.71 o 2 2 0 176.25 130.78 1.29 o 3 2 0 1126.57 1107.88 37.62 o 4 2 0 1411.56 1450.78 25.85 o 5 2 0 391.67 384.17 13.93 o 6 2 0 520.46 500.24 13.44 o 7 2 0 212.46 208.27 23.17 o 1 3 0 1863.20 1894.01 25.60 o 2 3 0 663.10 679.61 7.12 o 3 3 0 2741.85 2861.01 77.74 o 4 3 0 155.44 165.68 2.42 o 5 3 0 188.17 202.46 4.72 o 6 3 0 106.78 116.04 4.25 o 7 3 0 153.39 154.19 8.90 o 0 4 0 5704.82 5500.97 5.49 o 1 4 0 129.32 85.83 1.02 o 2 4 0 7218.31 7910.18 35.53 o 3 4 0 103.81 154.86 2.10 o 4 4 0 42.07 25.70 1.78 o 5 4 0 890.66 949.20 29.58 o 6 4 0 309.29 300.87 4.24 o 7 4 0 113.97 108.90 5.86 o 1 5 0 1568.09 1707.80 23.74 o 2 5 0 1979.69 1979.52 34.93 o 3 5 0 912.68 891.42 3.61 o 4 5 0 42.06 56.60 4.75 o 5 5 0 816.01 781.86 31.21 o 6 5 0 116.62 121.75 9.56 o 0 6 0 473.01 391.67 6.59 o 1 6 0 2917.97 3010.98 17.20 o 2 6 0 1616.18 1623.48 24.71 o 3 6 0 1844.10 1719.84 18.28 o 4 6 0 1032.24 1074.83 24.07 o 5 6 0 89.39 107.25 4.09 o 6 6 0 279.42 326.06 20.59 o 1 7 0 11.33 10.01 1.09 o 2 7 0 854.28 830.80 23.46 o 3 7 0 73.03 68.95 6.18 o 4 7 0 71.27 69.74 3.57 o 5 7 0 3.41 5.74 2.54 o 6 7 0 21.14 17.99 3.20 o 0 8 0 2375.38 2147.00 9.49 o 1 8 0 1172.55 1183.05 17.45 o 2 8 0 434.33 441.09 9.79 o 3 8 0 445.22 453.09 5.03 o 4 8 0 799.16 851.27 13.05 o 5 8 0 340.81 342.84 8.73 o 6 8 0 103.99 116.55 5.63 o 1 9 0 0.41 0.81 0.71 o 2 9 0 15.52 10.66 2.65 o 3 9 0 343.56 343.41 3.43 o 4 9 0 12.40 17.53 3.42 o 5 9 0 201.72 230.06 6.97 o 0 10 0 39.75 30.02 3.64 o 1 10 0 2275.22 2254.25 65.43 o 2 10 0 2204.43 2315.59 37.67 o 3 10 0 10.83 13.99 1.88 o 4 10 0 211.05 225.78 3.56 o 5 10 0 431.24 437.80 11.07 o 1 11 0 379.13 386.72 6.49 o 2 11 0 11.91 12.26 2.43 o 3 11 0 0.01 5.66 1.90 o 4 11 0 5.60 4.36 1.97 o 5 11 0 55.47 63.04 5.63 o 0 12 0 370.80 387.35 10.53 o 1 12 0 243.58 250.91 13.28 o 2 12 0 684.78 691.19 16.76 o 3 12 0 415.44 447.04 7.71 o 4 12 0 52.42 49.29 3.09 o 1 13 0 318.09 324.21 8.31 o 2 13 0 23.38 17.33 1.60 o 3 13 0 271.63 276.85 2.77 o 0 14 0 1060.75 927.80 28.51 o 1 14 0 2.52 2.65 1.43 o 2 14 0 70.09 69.54 2.76 o 1 15 0 22.83 8.16 2.32 o -7 1 1 556.02 525.42 17.49 o -6 1 1 454.47 455.42 8.60 o -5 1 1 242.83 217.35 11.91 o -4 1 1 12.57 7.82 1.88 o -3 1 1 332.64 272.54 3.28 o -2 1 1 12543.66 13692.52 51.08 o -1 1 1 1179.28 1068.89 8.27 o 0 1 1 448.09 260.89 2.85 o 1 1 1 9219.95 9447.15 474.79 o 2 1 1 604.02 475.90 5.86 o 3 1 1 1931.10 1970.15 19.64 o 4 1 1 1919.61 1776.30 12.87 o 5 1 1 795.71 803.36 7.54 o 6 1 1 1102.46 1073.06 13.16 o 7 1 1 160.46 154.76 5.52 o -7 2 1 166.20 181.01 4.83 o -6 2 1 149.69 143.30 4.75 o -5 2 1 876.00 870.03 5.68 o -4 2 1 108.52 69.64 1.17 o -3 2 1 30.91 31.18 1.88 o -2 2 1 5320.88 6104.51 41.80 o -1 2 1 2690.94 2434.70 102.50 o 0 2 1 1595.08 1248.60 132.84 o 1 2 1 1243.61 1303.90 12.32 o 2 2 1 49.34 60.90 0.90 o 3 2 1 1171.40 1156.61 17.24 o 5 2 1 724.04 664.79 7.70 o 6 2 1 62.33 75.89 2.20 o 7 2 1 0.06 2.81 3.06 o -7 3 1 244.34 213.65 32.97 o -6 3 1 160.26 167.80 5.97 o -5 3 1 773.29 803.39 3.68 o -4 3 1 4462.10 4696.37 26.17 o -3 3 1 5187.04 5517.33 57.46 o -2 3 1 7.34 9.47 1.71 o -1 3 1 4801.61 5032.15 38.83 o 0 3 1 15507.83 14050.97 39.90 o 1 3 1 5.41 12.53 0.43 o 2 3 1 1128.78 1067.34 11.06 o 3 3 1 4427.70 4265.42 152.28 o 4 3 1 298.17 358.22 13.20 o 5 3 1 2.67 5.07 1.77 o 6 3 1 41.30 51.70 3.09 o 7 3 1 297.50 268.61 10.85 o -7 4 1 25.83 25.46 10.48 o -6 4 1 0.13 2.43 2.21 o -5 4 1 369.49 368.48 4.49 o -4 4 1 115.92 84.36 2.02 o -3 4 1 9.73 7.85 2.48 o -2 4 1 173.34 177.38 1.88 o -1 4 1 669.01 805.88 3.43 o 0 4 1 28.15 38.64 0.77 o 1 4 1 1763.01 1800.33 47.89 o 2 4 1 48.56 40.10 3.26 o 3 4 1 60.59 52.67 1.24 o 4 4 1 1221.52 1201.24 16.34 o 5 4 1 90.55 85.64 2.12 o 6 4 1 188.58 191.75 4.15 o -7 5 1 63.85 61.46 6.57 o -6 5 1 183.07 175.33 2.43 o -5 5 1 588.34 626.30 20.93 o -4 5 1 1995.95 2121.68 42.05 o -3 5 1 725.08 719.79 13.39 o -2 5 1 6.92 12.43 1.40 o -1 5 1 639.68 583.22 4.05 o 0 5 1 651.38 559.20 45.60 o 1 5 1 1183.01 1127.14 11.35 o 2 5 1 981.08 956.74 21.57 o 3 5 1 757.34 705.63 6.40 o 4 5 1 620.73 630.98 25.02 o 5 5 1 159.33 166.56 3.07 o 6 5 1 96.68 92.09 2.21 o -6 6 1 37.75 36.28 2.78 o -5 6 1 429.84 455.53 9.32 o -4 6 1 51.20 42.83 1.66 o -3 6 1 32.24 48.23 1.64 o -2 6 1 1858.44 1935.96 50.32 o -1 6 1 315.51 388.85 8.45 o 0 6 1 93.97 80.25 1.43 o 1 6 1 815.81 637.78 112.79 o 2 6 1 310.10 352.42 2.12 o 3 6 1 2491.26 2442.37 45.31 o 4 6 1 393.51 364.33 12.04 o 5 6 1 67.28 80.03 6.35 o 6 6 1 190.51 190.40 6.77 o -6 7 1 570.30 561.01 13.58 o -5 7 1 721.39 765.94 13.08 o -4 7 1 29.95 34.43 1.84 o -3 7 1 591.37 683.96 4.35 o -2 7 1 3894.83 3709.27 35.89 o -1 7 1 595.59 586.00 6.48 o 0 7 1 21.16 26.24 0.83 o 1 7 1 3638.53 3319.43 5.95 o 2 7 1 3592.26 3878.83 57.79 o 3 7 1 169.79 161.26 5.34 o 4 7 1 470.16 450.11 4.99 o 5 7 1 1716.00 1690.14 10.62 o 6 7 1 178.93 167.56 3.22 o -6 8 1 0.80 10.15 2.98 o -5 8 1 313.60 323.83 4.43 o -4 8 1 198.26 199.27 5.18 o -3 8 1 211.75 223.96 2.67 o -2 8 1 116.97 113.56 2.49 o -1 8 1 606.92 557.48 10.33 o 0 8 1 11.38 5.28 0.99 o 1 8 1 205.48 216.78 2.44 o 2 8 1 134.14 121.81 2.99 o 3 8 1 156.93 140.55 3.95 o 4 8 1 646.97 646.01 11.08 o 5 8 1 56.33 63.32 4.82 o 6 8 1 112.41 106.99 8.00 o -6 9 1 420.16 428.44 32.48 o -5 9 1 143.13 151.85 9.39 o -4 9 1 354.14 370.16 3.82 o -3 9 1 720.23 717.64 8.93 o -2 9 1 921.76 982.05 9.92 o -1 9 1 3201.42 3289.96 64.93 o 0 9 1 1377.68 1323.66 40.95 o 1 9 1 850.58 863.17 7.44 o 2 9 1 1290.54 1282.90 17.98 o 3 9 1 470.15 468.96 4.11 o 4 9 1 273.87 280.99 6.64 o 5 9 1 688.38 714.63 27.09 o -5 10 1 62.24 59.94 4.47 o -4 10 1 19.55 22.11 1.93 o -3 10 1 1.49 1.99 3.09 o -2 10 1 81.47 76.96 3.48 o -1 10 1 461.18 479.15 8.06 o 1 10 1 130.35 135.40 2.32 o 2 10 1 559.53 580.83 6.45 o 3 10 1 353.42 367.33 7.96 o 4 10 1 42.90 41.64 3.30 o 5 10 1 11.03 13.76 1.45 o -5 11 1 211.46 179.31 13.28 o -4 11 1 507.98 571.49 39.19 o -3 11 1 228.36 233.27 7.69 o -2 11 1 11.45 10.25 1.16 o -1 11 1 770.41 768.00 26.23 o 0 11 1 1680.94 1740.28 5.66 o 1 11 1 29.38 23.17 1.32 o 2 11 1 240.56 241.09 6.70 o 3 11 1 978.52 1041.57 25.77 o 4 11 1 330.33 312.03 18.94 o -4 12 1 174.89 211.12 3.71 o -3 12 1 163.76 155.63 2.37 o -2 12 1 0.01 4.96 1.76 o -1 12 1 37.01 40.22 0.73 o 0 12 1 96.89 91.56 3.20 o 1 12 1 3.22 1.21 2.21 o 2 12 1 17.91 15.33 1.88 o 3 12 1 5.85 11.51 1.00 o -3 13 1 110.84 97.11 1.70 o -2 13 1 783.66 767.75 36.88 o -1 13 1 85.02 68.51 11.21 o 0 13 1 5.89 8.38 1.10 o 1 13 1 920.00 988.70 31.49 o 2 13 1 84.22 87.23 4.97 o 3 13 1 124.98 84.89 35.96 o -3 14 1 15.00 19.25 3.36 o -2 14 1 69.13 55.16 1.24 o -1 14 1 12.03 18.64 1.43 o 0 14 1 8.81 10.81 1.10 o 1 14 1 0.08 3.97 1.76 o 2 14 1 21.45 26.48 2.76 o -1 15 1 22.55 13.79 3.42 o 0 15 1 87.02 67.90 1.10 o -7 0 2 306.02 298.31 11.52 o -6 0 2 74.04 75.19 2.32 o -5 0 2 87.80 82.96 7.84 o -4 0 2 5619.33 5669.86 121.41 o -3 0 2 2422.02 2433.19 27.03 o -2 0 2 2986.93 3463.73 24.73 o -1 0 2 19182.64 15233.57 10.94 o 0 0 2 5521.13 5883.28 46.31 o 1 0 2 4257.36 4708.00 19.72 o 2 0 2 917.43 895.53 10.09 o 3 0 2 1305.53 1237.51 35.54 o 4 0 2 2039.11 2165.27 22.07 o 5 0 2 44.02 44.15 2.65 o 6 0 2 35.69 38.18 4.08 o -7 1 2 92.60 100.25 3.82 o -6 1 2 427.25 411.29 10.82 o -5 1 2 118.04 121.60 6.24 o -4 1 2 716.26 598.49 14.72 o -3 1 2 1049.10 1166.94 17.24 o -2 1 2 400.14 457.81 4.47 o -1 1 2 668.79 558.48 5.59 o 0 1 2 2755.15 2551.62 14.39 o 1 1 2 3755.90 4181.66 41.39 o 2 1 2 606.75 665.28 13.75 o 3 1 2 5.85 24.81 1.76 o 4 1 2 903.11 855.58 21.41 o 5 1 2 88.50 85.36 3.04 o 6 1 2 468.29 477.58 15.37 o -7 2 2 343.59 321.58 16.45 o -6 2 2 237.10 243.60 6.17 o -5 2 2 41.09 43.96 2.61 o -4 2 2 1789.83 1804.18 51.74 o -3 2 2 543.97 492.57 7.79 o -2 2 2 1385.55 1281.61 9.77 o -1 2 2 642.45 539.93 8.57 o 0 2 2 2224.51 2176.12 21.10 o 1 2 2 7897.03 8595.28 31.16 o 2 2 2 39.81 37.75 1.88 o 3 2 2 1627.82 1568.27 13.36 o 4 2 2 2011.37 1990.51 8.82 o 5 2 2 449.57 472.58 19.38 o 6 2 2 391.61 387.83 3.72 o -7 3 2 0.67 1.54 5.18 o -6 3 2 6.35 7.94 4.74 o -5 3 2 515.70 523.62 15.41 o -4 3 2 147.83 161.50 5.09 o -3 3 2 2915.15 3209.41 18.77 o -2 3 2 378.03 419.46 2.31 o -1 3 2 587.81 527.39 13.26 o 0 3 2 467.29 563.97 4.78 o 1 3 2 3282.20 3372.10 15.61 o 2 3 2 652.25 729.76 5.12 o 3 3 2 380.03 356.67 2.28 o 4 3 2 795.57 797.93 17.84 o 5 3 2 14.25 14.92 2.32 o 6 3 2 171.06 177.97 8.40 o -7 4 2 239.09 214.61 3.65 o -6 4 2 986.82 1029.85 40.43 o -5 4 2 1238.94 1264.41 40.84 o -4 4 2 12.08 16.07 1.91 o -3 4 2 4591.49 4990.12 13.93 o -2 4 2 5164.36 5134.06 60.58 o -1 4 2 5.46 6.65 1.40 o 0 4 2 3293.16 3359.82 578.82 o 1 4 2 11063.67 10511.43 1047.84 o 2 4 2 3013.94 3261.16 17.68 o 3 4 2 3.94 4.68 2.10 o 4 4 2 565.68 538.36 10.86 o 5 4 2 781.14 774.96 16.90 o 6 4 2 231.45 217.65 31.31 o -7 5 2 104.57 133.07 11.43 o -6 5 2 536.27 572.36 13.67 o -5 5 2 147.04 151.73 3.67 o -4 5 2 2065.25 1985.93 18.13 o -3 5 2 220.69 175.97 2.22 o -2 5 2 212.03 212.07 4.88 o -1 5 2 1813.79 1911.09 58.78 o 0 5 2 52.67 38.66 1.22 o 1 5 2 1449.28 1477.11 9.10 o 2 5 2 208.43 225.03 4.04 o 3 5 2 48.56 63.47 2.65 o 4 5 2 1520.08 1500.89 14.41 o 5 5 2 133.16 131.32 6.96 o 6 5 2 83.99 86.42 12.15 o -7 6 2 163.29 160.47 21.05 o -6 6 2 459.84 473.30 20.09 o -5 6 2 1364.58 1417.24 43.17 o -4 6 2 1800.80 1777.52 9.95 o -3 6 2 487.36 457.61 2.05 o -2 6 2 2506.52 2820.13 27.14 o -1 6 2 5006.09 4939.07 17.28 o 0 6 2 1457.33 1496.16 20.92 o 1 6 2 125.70 119.15 3.93 o 2 6 2 2238.21 2041.78 13.40 o 3 6 2 1740.03 1799.93 15.09 o 4 6 2 33.86 25.98 3.64 o 5 6 2 150.43 165.40 2.86 o 6 6 2 194.39 184.68 24.93 o -6 7 2 64.32 61.03 6.24 o -5 7 2 0.02 3.53 2.50 o -4 7 2 4.89 8.06 1.72 o -3 7 2 69.52 80.94 3.59 o -2 7 2 12.82 14.20 0.89 o -1 7 2 814.94 801.19 18.81 o 0 7 2 16.30 19.53 2.32 o 1 7 2 46.49 50.56 2.32 o 2 7 2 13.63 18.53 0.88 o 3 7 2 144.91 134.26 4.26 o 4 7 2 0.71 0.77 3.86 o 5 7 2 6.28 16.19 4.06 o 6 7 2 2.47 5.65 2.58 o -6 8 2 8.53 11.81 3.43 o -5 8 2 547.97 585.26 11.94 o -4 8 2 41.47 50.99 1.96 o -3 8 2 37.89 38.80 2.04 o -2 8 2 416.24 444.00 4.99 o -1 8 2 2282.68 2151.48 34.86 o 0 8 2 561.08 543.40 1.56 o 1 8 2 248.28 243.80 6.21 o 2 8 2 1687.64 1636.05 19.13 o 3 8 2 2089.10 2256.12 57.36 o 4 8 2 348.48 372.41 13.91 o 5 8 2 278.80 293.06 8.58 o -6 9 2 259.29 287.38 10.12 o -5 9 2 19.74 25.91 3.70 o -4 9 2 476.78 510.14 8.32 o -3 9 2 71.05 64.84 2.10 o -2 9 2 204.56 225.71 3.83 o -1 9 2 25.79 30.74 1.27 o 0 9 2 211.49 247.68 5.20 o 1 9 2 6.15 8.71 3.09 o 2 9 2 644.69 637.74 3.34 o 3 9 2 0.01 1.99 1.76 o 4 9 2 323.24 351.02 18.39 o 5 9 2 14.64 6.73 2.76 o -5 10 2 137.11 150.04 4.18 o -4 10 2 2.32 38.60 2.87 o -3 10 2 554.05 566.37 6.92 o -2 10 2 2329.01 2361.24 35.79 o -1 10 2 36.44 26.49 2.43 o 0 10 2 121.15 111.07 6.30 o 1 10 2 2024.06 2062.89 15.37 o 2 10 2 108.97 122.00 29.50 o 3 10 2 115.66 120.93 1.28 o 4 10 2 371.58 414.91 18.18 o 5 10 2 468.83 399.59 26.73 o -5 11 2 13.72 10.76 2.07 o -4 11 2 15.92 19.14 1.91 o -3 11 2 9.08 7.57 1.91 o -2 11 2 2.23 3.41 1.71 o -1 11 2 11.26 11.69 1.32 o 0 11 2 0.05 8.16 2.32 o 1 11 2 9.97 10.37 2.32 o 3 11 2 241.50 271.67 8.13 o 4 11 2 7.85 9.02 1.60 o -4 12 2 373.35 365.50 21.05 o -3 12 2 867.49 896.24 19.65 o -2 12 2 332.24 340.06 4.46 o -1 12 2 270.59 289.09 2.21 o 0 12 2 390.62 388.74 6.54 o 1 12 2 932.68 925.28 10.17 o 2 12 2 389.00 404.46 7.98 o 3 12 2 1.98 0.95 0.88 o -3 13 2 38.15 37.16 1.44 o -2 13 2 267.60 250.64 24.02 o -1 13 2 140.45 147.19 3.20 o 0 13 2 40.60 35.75 3.53 o 1 13 2 7.95 16.66 2.43 o 2 13 2 266.86 241.37 4.09 o 3 13 2 83.69 92.85 3.20 o -2 14 2 6.67 13.79 1.43 o -1 14 2 929.87 952.75 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