#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/44/2224481.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_2224481_Fobs loop_ _publ_author_name 'Zhang, Xiutang' 'Wei, Peihai' 'Hu, Bo' 'Li, Bin' 'Shi, Congwen' _publ_section_title ; Bis(\m-2,2'-biimidazole-\k^2^N^3^:N^3'^)bis[aquacopper(I)] sulfate ; _journal_coeditor_code WM2276 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1563 _journal_volume 65 _journal_year 2009 _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 114.777 _cell_angle_gamma 90.000 _cell_length_a 12.7597 _cell_length_b 14.8594 _cell_length_c 10.6375 _exptl_crystal_F_000 1064.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file wm2276Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 425.83 _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 181331.39 142844.42 3093.80 o 4 0 0 7441.51 6629.76 108.25 o 6 0 0 9138.52 8185.73 240.53 o 8 0 0 1751.34 1800.32 24.65 o 10 0 0 913.62 883.75 22.31 o 12 0 0 908.61 947.48 25.73 o 1 1 0 119.33 203.45 5.22 o 3 1 0 1333.66 1154.64 214.58 o 5 1 0 183.80 194.02 6.55 o 7 1 0 171.81 193.96 5.52 o 9 1 0 57.35 67.04 4.34 o 11 1 0 12.44 6.84 5.77 o 13 1 0 28.24 31.44 7.00 o 0 2 0 20534.18 22441.37 291.97 o 2 2 0 45811.35 45986.59 452.16 o 4 2 0 74097.38 71187.26 804.86 o 6 2 0 17847.05 16895.30 306.72 o 8 2 0 5685.11 5523.98 47.20 o 10 2 0 4855.29 4739.11 80.95 o 12 2 0 417.25 430.51 13.40 o 1 3 0 1365.08 1501.29 17.70 o 3 3 0 9779.50 10119.01 114.76 o 5 3 0 878.52 921.16 26.13 o 7 3 0 830.81 913.10 11.99 o 9 3 0 82.63 89.85 4.77 o 11 3 0 19.27 24.35 5.63 o 13 3 0 23.17 27.25 10.46 o 0 4 0 65289.94 62344.09 792.81 o 2 4 0 41133.14 41204.76 463.08 o 4 4 0 27215.72 25861.73 256.53 o 6 4 0 16893.27 16500.59 136.19 o 8 4 0 6542.25 6432.52 48.22 o 10 4 0 2785.18 2741.68 37.33 o 12 4 0 1347.69 1341.55 28.52 o 1 5 0 2002.08 2149.02 22.74 o 3 5 0 14943.33 15812.91 145.35 o 5 5 0 4168.18 4319.92 42.18 o 7 5 0 3675.76 3731.06 47.79 o 9 5 0 39.17 53.13 5.33 o 11 5 0 206.69 208.88 12.11 o 13 5 0 34.00 12.93 10.16 o 0 6 0 7086.03 6278.42 85.03 o 2 6 0 32445.29 32024.61 317.97 o 4 6 0 33539.51 33950.18 240.59 o 6 6 0 17446.69 17324.54 143.45 o 8 6 0 6518.90 6238.88 55.29 o 10 6 0 372.15 368.39 10.70 o 12 6 0 2.96 0.84 8.82 o 1 7 0 19788.96 21002.41 161.50 o 3 7 0 5591.12 5723.02 50.84 o 5 7 0 181.17 138.47 4.79 o 7 7 0 337.04 312.41 9.54 o 9 7 0 247.81 272.19 9.18 o 11 7 0 34.13 14.39 8.80 o 0 8 0 14839.93 14469.42 160.12 o 2 8 0 15754.49 15457.87 129.25 o 4 8 0 3957.12 3755.36 33.46 o 6 8 0 3406.99 3241.62 30.59 o 8 8 0 2601.81 2574.76 36.23 o 10 8 0 384.27 386.34 14.66 o 12 8 0 690.78 717.84 31.37 o 1 9 0 14522.04 14446.55 121.70 o 3 9 0 4735.02 4604.90 47.23 o 5 9 0 2059.87 2043.91 21.66 o 7 9 0 256.78 261.90 7.51 o 9 9 0 16.63 23.02 6.06 o 11 9 0 65.04 56.07 11.43 o 0 10 0 2160.27 2115.10 36.46 o 2 10 0 8212.35 8074.51 77.80 o 4 10 0 6824.89 6973.42 58.45 o 6 10 0 1929.32 1923.07 21.65 o 8 10 0 760.26 739.39 14.82 o 10 10 0 191.61 205.85 14.03 o 1 11 0 13244.81 12655.33 117.79 o 3 11 0 8159.08 8162.05 75.31 o 5 11 0 1634.57 1829.73 20.94 o 7 11 0 76.80 65.64 8.77 o 9 11 0 513.85 519.18 14.84 o 0 12 0 1911.22 1988.66 36.88 o 2 12 0 1288.45 1276.57 19.71 o 4 12 0 559.66 582.15 11.95 o 6 12 0 587.32 574.82 11.49 o 8 12 0 538.14 555.15 15.40 o 10 12 0 193.77 187.70 14.33 o 1 13 0 590.43 618.72 13.37 o 3 13 0 47.30 50.54 5.80 o 5 13 0 3311.06 3460.35 37.98 o 7 13 0 4709.45 4699.18 48.22 o 9 13 0 675.55 647.74 22.41 o 0 14 0 594.35 604.99 46.57 o 2 14 0 154.71 146.96 7.93 o 4 14 0 37.17 64.54 12.92 o 6 14 0 3.66 0.46 6.40 o 8 14 0 28.98 34.67 12.74 o 1 15 0 3915.76 3839.65 45.13 o 3 15 0 3093.09 3031.49 38.39 o 5 15 0 871.60 873.77 20.59 o 7 15 0 81.23 99.24 12.02 o 0 16 0 36.71 42.19 10.37 o 2 16 0 183.57 204.47 11.30 o 4 16 0 38.89 38.86 9.68 o 1 17 0 1188.34 1168.38 21.91 o 3 17 0 1797.33 1863.37 53.04 o -13 1 1 446.85 506.74 14.43 o -11 1 1 680.55 726.48 11.69 o -9 1 1 0.64 12.90 6.41 o -7 1 1 113.23 118.89 3.84 o -5 1 1 9192.32 9893.75 96.67 o -3 1 1 7362.11 8114.80 75.42 o -1 1 1 4601.22 4903.21 50.02 o 1 1 1 17607.75 18645.57 190.54 o 3 1 1 4228.54 4590.75 44.46 o 5 1 1 13810.59 14078.15 118.24 o 7 1 1 2558.25 2392.97 23.67 o 9 1 1 182.85 174.99 8.40 o 11 1 1 374.87 388.67 11.79 o 13 1 1 139.26 131.20 10.14 o -14 2 1 130.06 112.95 11.37 o -12 2 1 701.55 686.56 15.59 o -10 2 1 1.22 6.49 3.30 o -8 2 1 11.25 24.86 3.44 o -6 2 1 329.20 346.14 6.40 o -4 2 1 3454.21 3778.14 108.95 o -2 2 1 1604.33 1696.64 20.44 o 0 2 1 1766.15 1979.08 34.31 o 2 2 1 13436.40 14689.62 133.72 o 4 2 1 112.53 118.74 4.51 o 6 2 1 25.43 21.72 5.34 o 8 2 1 3065.88 3027.03 31.18 o 10 2 1 220.46 204.64 8.58 o 12 2 1 22.40 23.28 7.06 o -13 3 1 21.01 34.24 10.36 o -11 3 1 21.27 14.65 4.44 o -9 3 1 136.81 146.33 5.21 o -7 3 1 179.44 198.76 5.92 o -5 3 1 1958.00 2121.52 32.85 o -3 3 1 154.67 168.83 6.93 o -1 3 1 2961.68 3413.70 32.89 o 1 3 1 1576.42 1569.40 58.34 o 3 3 1 1917.46 1934.08 21.40 o 5 3 1 5017.65 4869.96 49.21 o 7 3 1 4421.79 4250.60 62.60 o 9 3 1 3050.34 2727.49 257.64 o 11 3 1 1519.11 1523.28 35.95 o 13 3 1 323.73 281.19 17.52 o -12 4 1 416.36 424.66 16.87 o -10 4 1 1368.52 1374.08 16.05 o -8 4 1 2053.21 1964.50 21.04 o -6 4 1 2.64 5.56 2.12 o -4 4 1 14.11 25.37 3.03 o -2 4 1 25883.04 25867.60 233.57 o 0 4 1 868.92 941.52 12.23 o 2 4 1 275.34 211.28 4.47 o 4 4 1 1784.37 1666.56 17.78 o 6 4 1 302.18 294.25 8.06 o 8 4 1 1063.26 955.25 16.00 o 10 4 1 720.74 711.94 19.04 o 12 4 1 460.90 427.19 16.72 o -13 5 1 244.95 266.79 16.93 o -11 5 1 420.21 456.34 13.57 o -9 5 1 99.95 106.01 6.22 o -7 5 1 861.92 967.61 11.96 o -5 5 1 1219.34 1456.26 14.38 o -3 5 1 5267.44 5924.10 57.17 o -1 5 1 8674.81 9599.75 103.86 o 1 5 1 4205.78 4352.85 47.35 o 3 5 1 9995.46 10195.61 95.66 o 5 5 1 8034.49 8144.59 65.91 o 7 5 1 6235.23 6183.06 62.98 o 9 5 1 2198.00 2142.21 34.65 o 11 5 1 86.57 92.43 9.94 o -12 6 1 23.87 31.06 7.27 o -10 6 1 0.49 -1.71 4.34 o -8 6 1 1171.98 1127.32 17.72 o -6 6 1 6134.81 6316.90 49.56 o -4 6 1 9844.05 10621.21 78.37 o -2 6 1 20126.00 20113.58 183.55 o 0 6 1 203.04 139.20 5.64 o 2 6 1 915.03 759.38 11.37 o 4 6 1 5101.02 5128.43 43.28 o 6 6 1 4371.89 4273.83 37.52 o 8 6 1 4491.86 4308.34 55.65 o 10 6 1 724.93 728.09 19.44 o 12 6 1 119.43 120.69 17.74 o -13 7 1 43.39 33.56 14.06 o -11 7 1 314.37 296.54 11.70 o -9 7 1 57.51 49.36 4.82 o -7 7 1 154.52 137.63 5.29 o -5 7 1 1006.20 1150.62 12.73 o -3 7 1 303.31 288.61 6.68 o -1 7 1 11274.88 11683.73 167.43 o 1 7 1 15775.11 16275.27 217.14 o 3 7 1 7604.60 7585.78 61.15 o 5 7 1 139.21 91.00 4.27 o 7 7 1 1233.47 1150.24 17.30 o 9 7 1 821.55 846.20 15.87 o 11 7 1 112.08 116.97 10.76 o -12 8 1 324.65 347.03 13.70 o -10 8 1 342.76 351.51 13.90 o -8 8 1 1385.65 1414.24 19.29 o -6 8 1 2162.79 2061.55 22.93 o -4 8 1 1827.89 1576.53 22.92 o -2 8 1 4525.93 4376.94 43.92 o 0 8 1 8701.63 8755.61 83.64 o 2 8 1 6561.90 6191.97 59.90 o 4 8 1 2907.77 2650.02 34.14 o 6 8 1 1835.51 1817.19 20.13 o 8 8 1 1737.36 1720.50 23.72 o 10 8 1 1802.63 1745.94 38.13 o -11 9 1 329.87 334.08 12.87 o -9 9 1 99.46 87.56 6.42 o -7 9 1 292.36 316.98 8.09 o -5 9 1 509.18 503.82 10.56 o -3 9 1 8009.72 8147.73 65.87 o -1 9 1 9590.20 9430.39 76.23 o 1 9 1 19.00 26.98 3.73 o 3 9 1 3815.31 3312.90 30.70 o 5 9 1 4106.92 4093.23 78.29 o 7 9 1 968.59 957.87 17.83 o 9 9 1 389.03 386.89 11.68 o 11 9 1 383.87 391.77 19.40 o -10 10 1 74.20 82.61 9.06 o -8 10 1 962.75 981.06 17.87 o -6 10 1 5736.70 5744.21 50.22 o -4 10 1 10979.01 10989.90 87.82 o -2 10 1 4094.97 4072.40 39.49 o 0 10 1 7469.07 7423.12 70.59 o 2 10 1 14408.62 14599.10 114.14 o 4 10 1 13396.37 13495.27 106.79 o 6 10 1 6375.30 6410.40 64.51 o 8 10 1 1503.30 1538.04 22.88 o 10 10 1 525.37 594.97 21.90 o -11 11 1 225.97 240.83 16.53 o -9 11 1 487.14 513.11 12.77 o -7 11 1 396.87 419.13 12.96 o -5 11 1 1284.93 1293.21 20.16 o -3 11 1 231.28 219.66 7.11 o -1 11 1 1301.46 1213.43 23.71 o 1 11 1 5273.87 5125.41 53.11 o 3 11 1 2920.59 2867.75 33.81 o 5 11 1 38.94 47.96 5.10 o 7 11 1 335.45 342.15 10.94 o 9 11 1 442.34 484.40 15.07 o -10 12 1 610.81 664.84 17.88 o -8 12 1 1065.05 1094.90 21.01 o -6 12 1 1787.40 1831.38 26.06 o -4 12 1 3629.42 3620.28 41.34 o -2 12 1 3614.33 3654.60 41.12 o 0 12 1 8440.83 8554.36 83.51 o 2 12 1 7147.60 7037.62 70.79 o 4 12 1 7347.64 7177.67 65.67 o 6 12 1 7325.88 7562.05 75.84 o 8 12 1 2547.32 2732.47 38.38 o -9 13 1 21.21 22.97 6.88 o -7 13 1 0.05 -4.92 4.92 o -5 13 1 86.66 76.49 7.72 o -3 13 1 173.99 146.64 7.70 o -1 13 1 140.42 132.87 7.22 o 1 13 1 355.75 341.31 10.35 o 3 13 1 898.59 858.22 16.55 o 5 13 1 1151.00 1165.41 18.57 o 7 13 1 228.60 213.19 10.66 o -8 14 1 961.18 954.55 20.26 o -6 14 1 1751.45 1733.83 29.78 o -4 14 1 2841.82 2814.31 39.45 o -2 14 1 2412.62 2404.20 34.15 o 0 14 1 3874.07 3848.82 49.34 o 2 14 1 4620.00 4601.78 51.36 o 4 14 1 5687.87 5601.95 60.85 o 6 14 1 5522.03 5729.03 69.50 o -7 15 1 195.27 199.28 14.09 o -5 15 1 204.96 177.39 10.78 o -3 15 1 134.40 165.10 10.09 o -1 15 1 5.54 13.70 5.98 o 1 15 1 609.01 637.14 15.21 o 3 15 1 1136.65 1051.28 24.61 o 5 15 1 1305.42 1226.90 24.39 o -6 16 1 484.48 490.84 23.30 o -4 16 1 3071.51 3107.88 44.45 o -2 16 1 7976.08 8029.97 90.75 o 0 16 1 11026.54 11289.00 140.81 o 2 16 1 7871.35 7819.00 81.51 o 4 16 1 3732.53 3874.72 47.74 o -3 17 1 8.28 27.56 8.55 o -1 17 1 24.55 41.95 7.71 o 1 17 1 29.97 9.74 6.33 o 3 17 1 12.62 12.39 7.26 o -14 0 2 287.25 277.99 20.68 o -12 0 2 6.16 3.62 5.82 o -10 0 2 244.36 239.01 12.36 o -8 0 2 10456.65 10716.80 107.93 o -6 0 2 5694.11 5962.06 61.79 o -4 0 2 42879.65 43415.12 552.43 o -2 0 2 2319.03 2893.28 47.79 o 0 0 2 18921.10 19904.81 256.42 o 2 0 2 74592.50 72083.75 1085.78 o 4 0 2 3382.29 2961.71 44.07 o 6 0 2 1978.98 1677.87 28.78 o 8 0 2 4266.08 4084.65 60.74 o 10 0 2 2811.22 2820.11 48.28 o 12 0 2 155.43 183.55 13.73 o -13 1 2 11.54 8.82 6.05 o -11 1 2 117.35 122.65 5.82 o -9 1 2 64.04 65.18 3.98 o -7 1 2 176.97 248.85 7.31 o -5 1 2 13387.85 14032.96 130.15 o -3 1 2 49970.34 51868.98 466.61 o -1 1 2 0.99 13.56 2.26 o 1 1 2 37108.40 39501.18 387.65 o 3 1 2 19997.21 21533.93 195.74 o 5 1 2 437.89 527.45 7.98 o 7 1 2 26.20 19.84 4.42 o 9 1 2 182.94 184.73 11.37 o 11 1 2 197.34 174.85 8.93 o -14 2 2 13.66 11.41 8.39 o -12 2 2 627.85 644.91 12.49 o -10 2 2 453.46 438.74 8.70 o -8 2 2 14.98 44.19 5.37 o -6 2 2 2282.67 2411.31 21.52 o -4 2 2 1174.08 1278.84 15.36 o -2 2 2 2162.11 2671.98 33.74 o 0 2 2 8058.26 8465.81 85.67 o 2 2 2 140.71 70.15 5.61 o 4 2 2 4792.96 4295.57 39.13 o 6 2 2 14730.83 14461.81 129.30 o 8 2 2 3173.88 3051.78 34.30 o 10 2 2 1508.37 1581.19 23.25 o 12 2 2 1490.50 1523.90 38.16 o -13 3 2 18.53 19.71 6.21 o -11 3 2 243.15 245.33 7.80 o -9 3 2 608.00 552.83 10.49 o -7 3 2 153.78 197.19 22.40 o -5 3 2 4181.52 4613.58 46.38 o -3 3 2 2480.80 2600.65 26.80 o -1 3 2 227.25 239.28 8.03 o 1 3 2 6058.84 6369.29 60.09 o 3 3 2 3076.76 3401.39 31.49 o 5 3 2 2623.99 2715.75 27.05 o 7 3 2 32.42 50.28 4.88 o 9 3 2 1.76 -1.60 6.17 o 11 3 2 61.63 80.74 9.90 o -14 4 2 93.04 86.03 18.95 o -12 4 2 264.38 305.99 9.20 o -10 4 2 559.85 581.59 10.15 o -8 4 2 1616.99 1717.40 17.12 o -6 4 2 1308.83 1396.17 18.13 o -4 4 2 10.47 10.00 2.85 o -2 4 2 1198.53 1270.69 16.39 o 0 4 2 7717.20 7692.66 226.35 o 2 4 2 10223.83 10204.95 95.10 o 4 4 2 5819.26 5601.02 50.19 o 6 4 2 6313.41 6189.20 50.96 o 8 4 2 5142.64 4938.03 63.71 o 10 4 2 1427.99 1407.70 28.09 o 12 4 2 301.48 326.22 19.40 o -13 5 2 578.89 589.44 17.39 o -11 5 2 207.11 201.53 8.27 o -9 5 2 677.15 656.56 11.46 o -7 5 2 18.89 57.91 7.73 o -5 5 2 1049.47 1048.10 11.44 o -3 5 2 6560.58 6780.00 64.95 o -1 5 2 475.81 609.16 11.49 o 1 5 2 354.82 554.97 9.98 o 3 5 2 5541.27 6099.62 54.06 o 5 5 2 267.02 268.91 6.07 o 7 5 2 347.73 316.44 10.28 o 9 5 2 34.85 36.11 7.30 o 11 5 2 4.27 3.72 8.00 o -12 6 2 91.45 100.38 8.83 o -10 6 2 116.58 142.58 7.18 o -8 6 2 56.83 61.87 4.10 o -6 6 2 126.92 123.75 4.83 o -4 6 2 3653.29 3967.39 34.50 o -2 6 2 3.76 9.13 3.21 o 0 6 2 4343.76 4441.67 48.36 o 2 6 2 14749.48 15898.05 131.54 o 4 6 2 17170.38 17652.26 167.55 o 6 6 2 1864.25 1762.53 24.60 o 8 6 2 206.16 177.23 9.88 o 10 6 2 106.63 104.02 10.14 o -13 7 2 227.84 225.65 12.10 o -11 7 2 1296.95 1221.36 23.24 o -9 7 2 4067.80 4077.58 47.31 o -7 7 2 3169.60 3205.33 28.79 o -5 7 2 444.84 425.84 7.07 o -3 7 2 1.31 18.63 3.24 o -1 7 2 247.25 248.87 5.22 o 1 7 2 2213.76 2341.31 23.87 o 3 7 2 1.42 8.86 2.90 o 5 7 2 227.11 239.62 7.51 o 7 7 2 390.86 412.99 12.84 o 9 7 2 1100.60 1125.67 24.46 o 11 7 2 400.69 395.86 16.93 o -12 8 2 26.41 24.22 8.83 o -10 8 2 130.41 160.61 8.73 o -8 8 2 669.32 702.02 12.85 o -6 8 2 54.67 78.31 4.33 o -4 8 2 131.72 179.13 4.76 o -2 8 2 84.01 128.62 4.24 o 0 8 2 219.76 311.43 11.57 o 2 8 2 1531.86 1374.69 18.20 o 4 8 2 4509.55 4541.82 40.04 o 6 8 2 841.81 828.34 14.81 o 8 8 2 1431.89 1411.92 25.21 o 10 8 2 846.71 862.64 22.74 o -11 9 2 173.49 184.61 8.82 o -9 9 2 572.79 603.93 12.81 o -7 9 2 2547.20 2513.17 27.98 o -5 9 2 3032.43 2983.22 31.63 o -3 9 2 2329.68 2386.35 23.58 o -1 9 2 214.42 238.13 6.02 o 1 9 2 549.12 586.57 11.08 o 3 9 2 2.77 3.73 3.83 o 5 9 2 31.23 43.31 5.30 o 7 9 2 141.35 141.56 8.26 o 9 9 2 81.12 89.85 9.92 o -12 10 2 502.80 515.70 24.82 o -10 10 2 89.14 106.27 8.13 o -8 10 2 76.78 54.11 5.59 o -6 10 2 4.09 1.44 3.84 o -4 10 2 150.50 130.83 5.06 o -2 10 2 1236.19 1218.38 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