#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/85/2228525.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228525_Fobs loop_ _publ_author_name 'Sun, Feng' _publ_section_title ; Poly[[tetraaqua(\m~4~-imidazole-4,5-dicarboxylato)(\m~3~-imidazole-4,5-dicarboxylato)-\m~3~-sulfato-\m~2~-sulfato-cobalt(II)dierbium(III)] monohydrate] ; _journal_coeditor_code PV2354 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1615 _journal_page_last m1616 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 92.955 _cell_angle_beta 97.054 _cell_angle_gamma 108.612 _cell_length_a 9.0512 _cell_length_b 10.6827 _cell_length_c 12.8945 _exptl_crystal_F_000 930.00 _reflns_d_resolution_high 0.8348 _[local]_cod_data_source_file pv2354Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 309.16 _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' 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 0 407.75 453.86 14.68 o 2 0 0 417.48 492.03 29.56 o 3 0 0 1361.75 1321.91 42.18 o 4 0 0 51057.18 50371.23 866.07 o 5 0 0 330.29 334.84 61.45 o 6 0 0 2495.33 2555.97 77.81 o 7 0 0 22569.56 22690.62 606.48 o 8 0 0 5183.55 5150.09 232.34 o 9 0 0 1.76 18.72 39.76 o 10 0 0 295.38 302.31 81.09 o -10 1 0 4886.60 4485.96 238.37 o -9 1 0 111.25 33.83 43.19 o -8 1 0 6088.30 6157.96 257.27 o -7 1 0 2121.62 2146.04 136.70 o -6 1 0 8108.60 7966.28 269.23 o -5 1 0 71.89 106.39 35.22 o -4 1 0 45464.40 45501.16 895.27 o -3 1 0 7238.01 7506.41 127.72 o -2 1 0 7924.30 8244.78 206.67 o -1 1 0 1213.00 1302.77 43.65 o 1 1 0 277.65 302.90 15.13 o 2 1 0 11.30 90.17 29.98 o 3 1 0 3786.58 3619.28 84.24 o 4 1 0 18166.80 18066.11 447.59 o 5 1 0 42.33 77.80 50.51 o 6 1 0 5679.99 5943.95 195.27 o 7 1 0 20119.03 21101.57 573.95 o 8 1 0 3495.85 3385.60 183.22 o 9 1 0 279.93 192.86 65.62 o -10 2 0 12887.88 12650.12 445.13 o -9 2 0 105.08 112.42 53.66 o -8 2 0 5904.11 5758.80 244.58 o -7 2 0 202.63 372.29 66.82 o -6 2 0 18825.11 18526.71 494.06 o -5 2 0 2133.25 2076.45 87.72 o -4 2 0 24181.01 25088.28 587.58 o -3 2 0 30676.09 30451.81 675.99 o -2 2 0 1135.63 1252.17 55.51 o -1 2 0 1902.22 1906.25 32.80 o 0 2 0 10009.21 9863.77 225.30 o 1 2 0 19036.81 18441.45 225.22 o 2 2 0 4372.05 4426.49 135.26 o 3 2 0 19056.64 18576.55 304.73 o 5 2 0 8926.82 9041.32 187.12 o 6 2 0 988.77 993.56 56.02 o 7 2 0 9792.63 10091.02 235.73 o 8 2 0 861.68 889.80 101.76 o 9 2 0 544.37 673.12 96.76 o -10 3 0 9789.96 9636.24 373.03 o -9 3 0 1180.06 1029.74 110.01 o -8 3 0 4213.50 3971.42 196.01 o -7 3 0 411.75 372.84 64.23 o -6 3 0 11516.06 11564.86 344.95 o -5 3 0 18.37 -5.10 19.93 o -4 3 0 15887.25 14837.68 376.27 o -3 3 0 32869.84 32074.96 707.41 o -2 3 0 878.78 925.40 24.42 o -1 3 0 765.49 695.06 20.37 o 0 3 0 941.14 898.35 34.10 o 1 3 0 30926.74 30238.73 378.48 o 2 3 0 2382.80 2507.26 66.74 o 3 3 0 47494.33 45162.76 1036.09 o 4 3 0 3182.37 3369.28 95.80 o 5 3 0 18282.15 18993.45 391.15 o 6 3 0 31.98 48.99 54.40 o 7 3 0 13848.12 14032.67 280.86 o 8 3 0 4216.48 4263.45 209.08 o 9 3 0 1143.46 1366.81 127.71 o -10 4 0 5552.39 5718.02 272.66 o -9 4 0 5648.68 5370.76 245.78 o -8 4 0 557.01 593.23 82.95 o -7 4 0 5740.78 5790.59 226.04 o -6 4 0 659.43 636.60 68.40 o -5 4 0 6036.66 5852.31 198.52 o -4 4 0 2442.45 2289.41 101.67 o -3 4 0 29611.16 29294.64 353.08 o -2 4 0 34.51 48.81 18.08 o -1 4 0 679.27 727.11 21.47 o 0 4 0 306.04 323.25 28.03 o 1 4 0 63468.95 60969.60 3176.66 o 2 4 0 1253.49 1277.39 47.32 o 3 4 0 16623.65 18549.88 442.44 o 4 4 0 2207.52 2289.11 79.58 o 5 4 0 10904.35 10990.09 225.29 o 6 4 0 599.74 648.62 53.15 o 7 4 0 5576.59 5681.78 209.82 o -10 5 0 6403.94 6534.97 288.32 o -9 5 0 5279.98 5098.19 236.14 o -8 5 0 0.75 5.93 31.97 o -7 5 0 28655.38 27302.25 684.52 o -6 5 0 25.08 46.25 31.14 o -5 5 0 3271.83 3179.67 134.10 o -4 5 0 1841.24 1824.98 47.47 o -3 5 0 54951.68 53253.75 626.25 o -2 5 0 3470.71 3700.36 66.41 o -1 5 0 1411.81 1466.81 32.27 o 0 5 0 18760.74 17513.23 285.47 o 1 5 0 17685.50 17944.58 421.31 o 2 5 0 2159.04 2167.69 65.65 o 3 5 0 8.86 26.03 21.69 o 4 5 0 17945.63 18533.84 469.78 o 5 5 0 3645.47 3579.58 159.87 o 6 5 0 342.22 375.07 60.52 o 7 5 0 10.74 76.27 37.53 o -10 6 0 803.78 639.66 96.48 o -9 6 0 6191.05 6021.35 255.33 o -8 6 0 468.21 410.65 68.40 o -7 6 0 18660.39 17117.36 469.32 o -6 6 0 940.10 764.40 70.06 o -5 6 0 744.79 756.26 41.71 o -4 6 0 709.04 831.90 49.14 o -3 6 0 31787.33 31267.68 460.89 o -2 6 0 3797.66 3638.41 118.17 o -1 6 0 408.19 384.67 30.90 o 0 6 0 19251.13 19093.79 315.31 o 1 6 0 10212.67 10243.20 196.94 o 2 6 0 4052.26 3937.22 139.11 o 3 6 0 276.12 291.93 55.14 o 4 6 0 15758.51 15523.86 421.40 o 5 6 0 17.28 41.98 32.62 o 6 6 0 13.47 23.35 30.21 o 7 6 0 2363.07 2312.68 137.16 o -10 7 0 1046.82 1001.75 113.07 o -9 7 0 6546.33 6193.55 255.51 o -8 7 0 316.00 210.01 54.96 o -7 7 0 3587.98 3425.64 159.50 o -6 7 0 9821.58 9361.03 192.09 o -5 7 0 9056.68 8896.58 179.86 o -4 7 0 401.17 456.57 43.79 o -3 7 0 39.91 44.56 15.56 o -2 7 0 21830.22 22042.96 357.72 o -1 7 0 145.22 154.28 25.33 o 0 7 0 587.62 593.54 40.85 o 1 7 0 894.30 906.73 50.08 o 2 7 0 7605.00 7757.37 171.46 o 3 7 0 6.03 2.87 25.86 o 4 7 0 5207.92 4983.27 203.61 o 5 7 0 2666.44 2243.45 132.62 o 6 7 0 35.18 39.85 38.18 o -10 8 0 4471.05 3867.62 204.82 o -9 8 0 2295.49 2090.75 152.92 o -8 8 0 157.68 138.36 29.08 o -7 8 0 2287.55 2166.98 82.55 o -6 8 0 14257.72 13992.18 263.10 o -5 8 0 2490.81 2531.12 117.89 o -4 8 0 247.47 305.19 46.34 o -3 8 0 481.09 518.46 38.32 o -2 8 0 16364.79 16587.50 482.29 o -1 8 0 494.67 455.48 38.69 o 0 8 0 3643.64 3511.11 104.24 o 1 8 0 4364.30 4422.39 235.73 o 2 8 0 12223.15 11731.40 351.16 o 3 8 0 2388.40 2201.83 131.42 o 4 8 0 1421.02 1252.54 100.83 o 5 8 0 10205.45 8991.58 307.50 o -9 9 0 930.87 727.93 57.12 o -8 9 0 4061.04 3727.68 162.56 o -7 9 0 1716.80 1592.48 99.44 o -6 9 0 12433.49 12574.03 346.89 o -5 9 0 1073.49 1034.65 78.41 o -4 9 0 193.02 337.35 51.44 o -3 9 0 3384.28 3342.01 100.79 o -2 9 0 13174.12 13230.78 254.05 o -1 9 0 2292.39 2195.13 152.08 o 0 9 0 2892.27 2830.29 97.02 o 1 9 0 8005.25 7686.08 344.20 o 2 9 0 1970.37 1784.04 119.28 o 3 9 0 157.28 164.41 47.54 o 4 9 0 698.58 419.09 72.10 o -9 10 0 181.56 166.54 45.32 o -8 10 0 6490.63 5747.49 218.44 o -7 10 0 1567.92 1484.79 101.39 o -6 10 0 8368.61 8346.91 272.01 o -5 10 0 2884.97 2811.28 140.22 o -4 10 0 44.64 77.85 32.62 o -3 10 0 3393.69 3422.32 132.39 o -2 10 0 6812.67 7004.62 168.64 o -1 10 0 9130.49 9027.09 311.26 o 0 10 0 78.04 80.76 25.39 o 1 10 0 3625.00 3610.91 117.90 o 2 10 0 3.09 63.39 40.22 o -8 11 0 936.91 1043.27 91.57 o -7 11 0 1730.06 1687.38 114.09 o -6 11 0 3957.28 4000.70 180.91 o -5 11 0 2237.14 2392.38 136.61 o -4 11 0 35.80 63.48 35.31 o -3 11 0 6545.54 6376.40 240.78 o -2 11 0 884.92 889.00 58.81 o -1 11 0 3292.93 3244.14 229.15 o 0 11 0 599.58 623.61 104.91 o 1 11 0 6654.42 6591.39 174.73 o 2 11 0 607.95 537.72 81.37 o -6 12 0 3.32 -19.93 24.84 o -5 12 0 5335.46 5857.59 238.74 o -4 12 0 1591.75 1620.47 121.31 o -3 12 0 1016.85 1077.75 95.64 o -2 12 0 691.39 715.46 58.03 o -1 12 0 2356.17 2547.60 151.57 o 0 12 0 75.22 91.80 32.99 o 0 -12 1 755.44 738.47 61.37 o 1 -12 1 3934.91 3915.07 221.92 o 2 -12 1 727.68 662.13 56.11 o 3 -12 1 3553.97 3731.38 183.04 o 4 -12 1 3097.41 3524.71 180.35 o 5 -12 1 331.83 268.76 61.45 o 6 -12 1 737.96 750.13 86.93 o -2 -11 1 2.50 38.09 35.03 o -1 -11 1 723.66 616.99 55.70 o 0 -11 1 5377.95 5214.41 151.49 o 1 -11 1 4064.39 4329.90 133.04 o 2 -11 1 351.69 408.81 44.62 o 3 -11 1 202.04 149.40 44.76 o 4 -11 1 9250.11 9013.36 300.46 o 5 -11 1 1228.33 1174.50 97.22 o 6 -11 1 109.35 84.06 38.55 o 7 -11 1 508.81 519.55 72.20 o 8 -11 1 11410.45 11061.62 344.85 o -3 -10 1 580.89 631.23 86.38 o -2 -10 1 2286.57 2123.15 137.16 o -1 -10 1 1663.82 1679.88 79.39 o 0 -10 1 12380.68 12882.10 263.40 o 1 -10 1 1415.18 1377.71 69.51 o 2 -10 1 153.24 172.94 38.32 o 3 -10 1 153.91 153.07 29.42 o 4 -10 1 7983.05 7807.90 260.98 o 5 -10 1 539.22 525.39 67.38 o 6 -10 1 1691.86 1586.55 104.17 o 7 -10 1 1758.86 1663.10 107.04 o 8 -10 1 6319.34 6147.21 227.15 o 9 -10 1 12.17 43.28 31.88 o -4 -9 1 4815.63 4563.26 211.12 o -3 -9 1 31.97 60.33 37.35 o -2 -9 1 13801.71 13399.60 397.68 o -1 -9 1 32.77 25.06 19.90 o 0 -9 1 19423.11 19224.47 519.32 o 1 -9 1 2568.63 2627.63 106.90 o 2 -9 1 7331.91 7291.10 168.14 o 3 -9 1 400.30 445.10 40.54 o 4 -9 1 8606.26 8494.36 264.22 o 5 -9 1 6511.76 6331.64 216.77 o 6 -9 1 531.42 540.40 61.72 o 7 -9 1 4377.57 4041.39 166.45 o 8 -9 1 1230.64 1184.99 66.22 o 9 -9 1 2759.79 2502.74 100.26 o -5 -8 1 260.57 258.29 60.15 o -4 -8 1 7919.19 7822.91 281.09 o -3 -8 1 24.75 47.17 35.96 o -2 -8 1 14821.57 14531.10 409.63 o -1 -8 1 54.14 57.68 20.98 o 0 -8 1 10390.16 10100.62 207.53 o 1 -8 1 81.88 67.76 20.11 o 2 -8 1 8018.94 8163.11 179.01 o 3 -8 1 5038.34 4940.97 121.64 o 4 -8 1 8242.56 8148.77 244.95 o 5 -8 1 8056.65 7993.32 171.33 o 6 -8 1 198.58 206.66 30.44 o 7 -8 1 8082.66 7616.35 188.14 o 8 -8 1 842.85 823.04 83.69 o 9 -8 1 5491.43 5340.80 152.23 o 10 -8 1 219.84 205.07 36.79 o -6 -7 1 10436.80 10051.99 329.93 o -5 -7 1 640.17 676.73 82.20 o -4 -7 1 2210.85 1999.89 124.19 o -3 -7 1 3171.58 3219.80 156.90 o -2 -7 1 5238.19 5510.79 209.27 o -1 -7 1 976.45 1016.40 53.33 o 0 -7 1 2322.39 2257.01 77.92 o 1 -7 1 10670.82 10659.94 386.33 o 2 -7 1 5.49 11.55 14.37 o 3 -7 1 6947.59 6979.43 209.43 o 4 -7 1 287.01 342.46 30.40 o 5 -7 1 10879.32 10902.16 210.64 o 6 -7 1 212.75 176.91 27.81 o 7 -7 1 4978.36 4725.15 127.44 o 8 -7 1 833.00 833.54 88.51 o 9 -7 1 3134.67 2821.29 167.56 o 10 -7 1 510.40 435.31 84.06 o -7 -6 1 2214.04 2024.36 127.90 o -6 -6 1 11308.40 10816.49 338.09 o -5 -6 1 3279.84 3275.50 159.22 o -4 -6 1 692.51 586.09 70.90 o -3 -6 1 17106.26 17431.07 455.42 o -2 -6 1 11989.75 12210.18 342.44 o -1 -6 1 2657.95 2482.65 79.46 o 0 -6 1 645.88 684.99 40.64 o 1 -6 1 52962.36 51597.05 614.77 o 2 -6 1 1500.45 1630.98 42.27 o 3 -6 1 25.46 30.54 12.88 o 4 -6 1 5900.68 5868.82 143.37 o 5 -6 1 32642.87 31153.21 707.96 o 6 -6 1 4681.80 4411.54 177.11 o 7 -6 1 2254.38 2286.63 133.46 o 8 -6 1 9390.17 9274.43 321.68 o 9 -6 1 1561.41 1593.03 127.71 o 10 -6 1 205.29 169.79 62.37 o -7 -5 1 753.24 743.37 79.52 o -6 -5 1 1936.97 2061.43 121.96 o -5 -5 1 5795.70 5713.39 211.30 o -4 -5 1 207.48 192.16 29.18 o -3 -5 1 22035.60 22822.94 379.25 o -2 -5 1 322.82 394.53 27.41 o -1 -5 1 84.75 134.13 21.85 o 0 -5 1 154.99 126.73 19.98 o 1 -5 1 73446.45 69434.25 3252.89 o 2 -5 1 4508.71 4545.72 78.70 o 3 -5 1 1113.39 1169.62 35.09 o 4 -5 1 4455.18 4480.37 77.31 o 5 -5 1 44265.68 42926.30 966.53 o 6 -5 1 210.77 174.60 44.95 o 7 -5 1 1431.69 1404.07 104.73 o 8 -5 1 12578.18 11902.39 382.76 o 9 -5 1 1676.94 1536.41 126.23 o 10 -5 1 409.49 431.14 87.67 o -7 -4 1 6821.11 7090.77 253.84 o -6 -4 1 484.56 457.47 44.93 o -5 -4 1 12892.64 13521.64 359.17 o -4 -4 1 91.20 95.07 35.31 o -3 -4 1 19166.18 19553.44 334.20 o -2 -4 1 21511.66 22040.39 485.35 o -1 -4 1 5068.21 5201.23 111.00 o 0 -4 1 8620.97 8278.72 150.69 o 1 -4 1 21151.29 20846.85 258.35 o 2 -4 1 8891.36 8100.20 115.81 o 3 -4 1 864.41 976.99 28.63 o 4 -4 1 7267.17 7247.11 126.79 o 5 -4 1 822.72 833.63 70.62 o 6 -4 1 3921.51 3876.15 169.32 o 7 -4 1 890.31 730.86 82.11 o 8 -4 1 14561.57 13624.53 426.41 o 9 -4 1 275.79 277.38 70.16 o 10 -4 1 889.08 906.39 115.01 o -9 -3 1 12920.03 13303.96 441.15 o -8 -3 1 0.14 -4.82 37.53 o -7 -3 1 6395.56 6689.32 213.53 o -6 -3 1 200.35 209.50 34.89 o -5 -3 1 27614.04 27004.02 447.76 o -4 -3 1 2159.11 2363.40 76.69 o -3 -3 1 16833.54 16712.19 282.58 o -2 -3 1 33143.41 31079.45 473.07 o -1 -3 1 13696.31 13856.08 220.98 o 0 -3 1 20435.07 19031.55 400.55 o 1 -3 1 9191.55 9222.53 128.18 o 2 -3 1 57794.95 56646.58 653.36 o 3 -3 1 328.36 386.40 65.34 o 4 -3 1 44521.34 43530.56 965.51 o 5 -3 1 2403.32 2267.63 116.77 o 6 -3 1 19247.80 18629.12 497.40 o 7 -3 1 27.30 14.74 31.88 o 8 -3 1 16435.03 15412.00 470.06 o 9 -3 1 9070.11 8529.95 330.86 o 10 -3 1 2223.31 2187.56 163.21 o -9 -2 1 8786.83 9360.34 351.16 o -8 -2 1 2887.84 3056.60 173.49 o -7 -2 1 37.26 29.67 20.75 o -6 -2 1 2678.69 2860.33 94.78 o -5 -2 1 4402.48 4463.59 115.66 o -4 -2 1 909.93 981.22 50.32 o -3 -2 1 112.98 191.85 40.31 o -2 -2 1 14233.09 14228.60 323.35 o -1 -2 1 81.65 83.78 17.70 o 1 -2 1 12920.23 13882.71 168.77 o 2 -2 1 25084.63 25718.52 378.86 o 3 -2 1 102.35 207.38 36.61 o 4 -2 1 19327.73 19582.87 301.94 o 5 -2 1 7506.97 7469.36 133.16 o 6 -2 1 8019.59 8262.39 277.38 o 7 -2 1 252.18 244.21 57.74 o 8 -2 1 15780.59 15600.23 476.36 o 9 -2 1 6241.63 5917.46 267.10 o 10 -2 1 1470.48 1491.18 137.90 o -9 -1 1 5421.09 5326.64 250.41 o -8 -1 1 7855.63 7368.89 285.72 o -7 -1 1 128.05 157.92 47.73 o -6 -1 1 14852.55 15144.47 277.49 o -5 -1 1 133.38 255.45 29.66 o -4 -1 1 9506.25 9939.19 185.74 o -3 -1 1 993.21 995.48 38.60 o -2 -1 1 65914.74 61686.09 1045.63 o -1 -1 1 11247.71 11816.95 250.51 o 0 -1 1 375.64 449.53 29.52 o 1 -1 1 18826.86 19152.39 280.40 o 2 -1 1 31605.03 31827.07 512.60 o 3 -1 1 3484.87 3294.75 65.62 o 4 -1 1 6286.47 6465.06 119.19 o 5 -1 1 18739.47 18235.92 322.89 o 6 -1 1 677.03 598.33 71.45 o 7 -1 1 1147.16 1106.11 98.79 o 8 -1 1 1103.38 1039.29 107.32 o 9 -1 1 5650.62 5932.66 268.67 o 10 -1 1 1.46 53.10 50.97 o -10 0 1 2538.93 2278.48 167.47 o -9 0 1 2873.64 2563.18 167.19 o -8 0 1 12680.81 12803.96 409.63 o -7 0 1 1080.53 1218.43 100.93 o -6 0 1 16948.29 17525.99 370.25 o -5 0 1 1834.82 1959.09 64.33 o -4 0 1 2389.79 2444.87 71.45 o -3 0 1 41.00 161.14 78.59 o -2 0 1 85945.54 77288.88 1684.97 o -1 0 1 20390.51 21011.67 416.21 o 0 0 1 134.58 117.33 11.49 o 1 0 1 40406.64 35933.58 828.58 o 2 0 1 8301.13 7850.35 170.34 o 3 0 1 6054.30 6120.70 114.73 o 4 0 1 86.53 91.33 22.52 o 5 0 1 48630.92 46253.84 997.77 o 6 0 1 2164.21 2265.04 71.17 o 7 0 1 589.05 595.08 78.96 o 8 0 1 11.56 35.03 40.31 o 9 0 1 10923.63 10789.43 389.15 o 10 0 1 758.35 725.02 106.39 o -10 1 1 287.78 218.81 68.86 o -9 1 1 1238.40 1267.74 119.46 o -8 1 1 14724.87 14486.80 445.87 o -7 1 1 27.07 39.02 34.66 o -6 1 1 2185.48 2271.06 124.74 o -5 1 1 13095.76 13487.47 248.65 o -4 1 1 7772.77 7977.38 144.39 o -3 1 1 801.80 808.96 26.36 o -2 1 1 24769.79 25767.10 374.50 o -1 1 1 27867.96 28188.34 562.27 o 0 1 1 1662.84 1532.34 30.44 o 1 1 1 1191.27 1340.19 90.73 o 2 1 1 1586.40 1618.61 71.08 o 3 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