#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:35:55 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181075 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/55/2215553.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_2215553_Fobs loop_ _publ_author_name 'Kuang, Dai-Zhi' 'Feng, Yong-Lan' 'Peng, Yun-Lin' 'Deng, Yi-Fang' _publ_section_title ; Poly[bis[diaqua(isonicotinato-\k^2^O,O')dysprosium(III)][bis(isonicotinato-\kO)copper(II)]tetra(\m~3~-isonicotinato-\k^3^O:O':N)] ; _journal_coeditor_code HY2080 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2526 _journal_page_last m2527 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.740 _cell_angle_gamma 90.000 _cell_length_a 9.4560 _cell_length_b 14.9660 _cell_length_c 18.1660 _exptl_crystal_F_000 1410.00 _reflns_d_resolution_high 0.8331 _cod_data_source_file hy2080Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C: M in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 462.07 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 5341.75 5282.77 86.51 o 4 0 0 2952.61 3013.32 95.40 o 6 0 0 6291.95 6235.15 162.16 o 8 0 0 3891.49 4382.38 170.53 o 10 0 0 10514.23 10722.21 303.11 o 1 1 0 36725.65 35473.08 195.28 o 2 1 0 8592.18 8556.68 111.21 o 3 1 0 7304.60 7564.55 121.17 o 4 1 0 9970.32 9430.46 153.76 o 5 1 0 38117.11 37750.57 345.40 o 6 1 0 5316.90 5141.87 151.27 o 7 1 0 1644.39 1906.42 109.29 o 8 1 0 1210.78 1322.64 127.95 o 9 1 0 931.16 1155.71 132.96 o 10 1 0 271.15 446.23 134.37 o 11 1 0 2847.08 3522.06 201.70 o 0 2 0 48761.19 49857.37 230.21 o 1 2 0 28234.82 29519.68 216.67 o 2 2 0 528.41 508.30 57.52 o 3 2 0 3847.99 3715.34 99.85 o 4 2 0 15.28 46.70 47.42 o 5 2 0 215.24 336.66 56.77 o 6 2 0 5857.03 6164.67 168.96 o 7 2 0 2652.18 2670.73 129.83 o 8 2 0 628.46 742.38 97.38 o 9 2 0 12095.57 12503.22 299.74 o 10 2 0 6375.84 6128.86 240.81 o 11 2 0 5161.87 5378.28 250.40 o 1 3 0 46773.48 49023.11 316.27 o 2 3 0 26878.88 26693.14 270.60 o 3 3 0 7.86 22.63 50.30 o 4 3 0 50964.54 49113.34 411.09 o 5 3 0 498.62 471.46 67.20 o 6 3 0 21664.22 21848.58 310.97 o 7 3 0 1215.03 1102.37 111.78 o 8 3 0 1562.86 1603.17 123.65 o 9 3 0 117.12 38.44 122.51 o 10 3 0 898.08 915.26 125.41 o 11 3 0 47.00 144.42 140.83 o 0 4 0 13819.62 14649.14 175.49 o 1 4 0 16709.32 17329.96 207.26 o 2 4 0 12452.05 12113.69 200.50 o 3 4 0 121.96 199.04 64.67 o 4 4 0 112.28 95.57 68.62 o 5 4 0 1006.50 920.16 99.92 o 6 4 0 1190.78 1045.98 107.83 o 7 4 0 3806.21 3553.34 164.07 o 8 4 0 5760.56 5780.73 208.07 o 9 4 0 12103.55 12309.82 318.11 o 10 4 0 804.90 836.18 122.89 o 11 4 0 5191.08 5167.02 256.52 o 1 5 0 51.12 157.72 56.40 o 2 5 0 3454.02 3418.71 118.87 o 3 5 0 30370.18 29327.26 363.86 o 4 5 0 12046.34 11631.84 251.39 o 5 5 0 11923.35 11230.42 258.01 o 6 5 0 3930.26 3793.32 179.57 o 7 5 0 9667.60 9706.84 265.04 o 8 5 0 110.69 232.44 111.73 o 9 5 0 20.82 69.34 102.75 o 10 5 0 137.63 137.96 127.18 o 0 6 0 49872.87 50200.89 396.86 o 1 6 0 1839.27 2004.45 96.05 o 2 6 0 71535.27 74192.97 551.50 o 3 6 0 414.59 556.26 85.16 o 4 6 0 374.56 319.08 85.52 o 5 6 0 3.73 52.09 108.49 o 6 6 0 26.55 102.39 92.33 o 7 6 0 575.15 588.22 134.03 o 8 6 0 11889.39 12361.40 340.15 o 9 6 0 53.42 26.58 101.67 o 10 6 0 9433.75 9711.96 338.62 o 1 7 0 93.08 141.91 61.79 o 2 7 0 8117.62 8735.97 207.57 o 3 7 0 24719.85 24602.39 364.79 o 4 7 0 10041.84 10963.73 272.21 o 5 7 0 16141.26 16324.46 352.03 o 6 7 0 6324.17 6230.68 254.27 o 7 7 0 12359.01 12271.98 355.08 o 8 7 0 384.00 526.01 141.20 o 9 7 0 246.90 357.48 135.45 o 10 7 0 34.56 142.98 182.86 o 0 8 0 5093.65 5274.82 156.37 o 1 8 0 21822.26 21571.83 315.29 o 2 8 0 15458.13 15502.19 285.79 o 3 8 0 5656.15 5826.13 194.18 o 4 8 0 1612.21 1526.50 144.88 o 5 8 0 13.85 0.00 101.67 o 6 8 0 434.47 467.46 138.69 o 7 8 0 9187.21 8957.41 321.48 o 8 8 0 5302.16 5437.54 268.46 o 9 8 0 7652.29 7194.27 317.22 o 10 8 0 848.64 684.53 179.31 o 1 9 0 3131.32 3633.46 152.92 o 2 9 0 6837.78 6929.51 207.98 o 3 9 0 3011.95 3212.16 166.20 o 4 9 0 20153.61 20333.55 391.66 o 5 9 0 1895.53 1930.25 172.57 o 6 9 0 15898.91 15601.00 398.53 o 7 9 0 36.51 61.07 131.13 o 8 9 0 186.43 238.20 138.32 o 9 9 0 573.65 485.07 180.01 o 0 10 0 8830.44 8669.99 224.01 o 1 10 0 15669.98 15289.12 307.19 o 2 10 0 3181.40 3262.65 160.81 o 3 10 0 724.76 660.15 122.18 o 4 10 0 8711.35 9006.55 286.23 o 5 10 0 62.83 120.35 123.23 o 6 10 0 3791.11 3268.07 234.90 o 7 10 0 9579.85 9109.23 344.87 o 8 10 0 915.42 1095.66 192.61 o 9 10 0 6889.36 7462.58 353.84 o 1 11 0 5083.98 5201.92 198.73 o 2 11 0 22.91 102.03 97.36 o 3 11 0 2752.55 2487.26 176.58 o 4 11 0 4352.01 4922.16 219.86 o 5 11 0 18256.95 19005.34 434.22 o 6 11 0 3520.96 3315.79 243.14 o 7 11 0 1493.87 1492.66 187.26 o 8 11 0 77.98 126.10 181.78 o 0 12 0 25694.82 25398.34 427.45 o 1 12 0 1564.70 1703.88 132.64 o 2 12 0 3158.89 3455.83 185.96 o 3 12 0 56.47 81.55 130.41 o 4 12 0 4746.68 4823.42 235.34 o 5 12 0 276.96 287.79 145.87 o 6 12 0 5003.10 4621.88 254.75 o 7 12 0 4.40 20.48 156.27 o 8 12 0 4774.30 5239.58 323.76 o 1 13 0 1567.71 1491.02 145.94 o 2 13 0 3344.39 3195.74 198.18 o 3 13 0 4078.08 3696.86 213.34 o 4 13 0 6089.30 6231.93 272.14 o 5 13 0 30171.06 28781.19 578.48 o 6 13 0 722.42 726.92 139.42 o 7 13 0 1574.58 1516.37 206.66 o 0 14 0 8200.11 8370.22 277.76 o 1 14 0 7790.85 7947.49 288.52 o 2 14 0 592.72 599.71 141.21 o 3 14 0 3462.47 3357.03 222.27 o 4 14 0 923.26 824.36 178.24 o 5 14 0 1004.02 912.77 178.96 o 6 14 0 1327.62 1503.68 206.65 o 7 14 0 4831.98 4264.30 304.34 o 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145.38 o -6 1 1 24.93 33.05 61.79 o -5 1 1 603.35 794.94 66.84 o -4 1 1 891.85 986.05 60.03 o -3 1 1 114.55 95.21 37.01 o -2 1 1 4310.46 4112.95 81.30 o -1 1 1 15487.80 15883.06 119.65 o 0 1 1 40080.52 38792.86 115.40 o 1 1 1 24188.87 24521.57 154.82 o 2 1 1 55859.89 51821.76 293.79 o 3 1 1 19877.72 19516.73 192.37 o 4 1 1 131.84 180.36 46.71 o 5 1 1 2957.84 3519.38 117.31 o 6 1 1 69.61 66.46 62.15 o 7 1 1 707.10 742.43 89.48 o 8 1 1 18252.88 19014.14 332.38 o 9 1 1 5815.59 6227.46 227.13 o 10 1 1 5669.54 6098.04 238.24 o 11 1 1 884.05 1348.24 155.95 o -11 2 1 41.17 61.43 128.61 o -10 2 1 1095.29 1320.33 138.72 o -9 2 1 19.10 84.07 116.76 o -8 2 1 2336.20 2393.60 135.19 o -7 2 1 6081.03 6091.73 179.72 o -6 2 1 7152.43 7018.50 175.19 o -5 2 1 3718.02 3745.11 121.68 o -4 2 1 30795.26 29467.79 283.16 o -3 2 1 5361.37 5096.12 113.34 o -2 2 1 6582.16 6502.00 111.52 o -1 2 1 284.76 314.14 43.85 o 0 2 1 3.45 49.31 41.49 o 1 2 1 1979.21 1940.94 59.83 o 2 2 1 176.73 397.77 61.80 o 3 2 1 21183.83 20997.34 237.38 o 4 2 1 24617.72 23688.88 259.66 o 5 2 1 1618.37 1547.25 87.74 o 6 2 1 16995.02 17202.30 266.17 o 7 2 1 9044.86 9627.75 222.12 o 8 2 1 2039.56 2205.65 133.74 o 9 2 1 487.65 462.79 136.18 o 10 2 1 1308.52 1346.29 153.46 o 11 2 1 103.76 146.94 123.59 o -11 3 1 5636.27 5612.84 255.83 o -10 3 1 130.71 163.82 109.58 o -9 3 1 13590.99 13941.55 329.11 o -8 3 1 686.24 820.01 106.01 o -7 3 1 7422.89 7559.93 202.51 o -6 3 1 2007.54 2117.97 118.30 o -5 3 1 969.02 1012.18 81.59 o -4 3 1 1430.65 1431.51 86.30 o -3 3 1 110.45 297.49 54.25 o -2 3 1 1200.60 1087.36 72.66 o -1 3 1 151061.64 148286.34 602.97 o 0 3 1 1686.35 1759.19 43.26 o 1 3 1 22363.69 23518.77 202.84 o 2 3 1 3112.21 3270.11 106.67 o 3 3 1 1972.37 1519.13 98.23 o 4 3 1 3904.88 4254.13 138.66 o 5 3 1 5690.31 5838.75 159.27 o 6 3 1 1313.84 1278.99 107.12 o 7 3 1 10933.15 10392.94 246.82 o 8 3 1 1668.32 1753.84 130.13 o 9 3 1 15698.18 16311.97 349.91 o 10 3 1 165.17 114.25 112.81 o 11 3 1 4733.34 5429.72 250.01 o 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o 0 5 1 32726.75 31613.46 684.06 o 1 5 1 27246.37 28429.80 275.65 o 2 5 1 1281.05 1208.26 81.63 o 3 5 1 1873.18 2286.92 126.25 o 4 5 1 2441.23 2234.38 133.83 o 5 5 1 1.35 28.74 94.48 o 6 5 1 13688.62 14144.30 318.00 o 7 5 1 3414.95 3114.84 176.98 o 8 5 1 8959.24 9192.69 275.32 o 9 5 1 2968.08 2949.36 194.54 o 10 5 1 9275.42 9176.53 319.16 o -10 6 1 1.51 -13.29 140.47 o -9 6 1 37.13 35.57 113.52 o -8 6 1 135.82 317.59 132.21 o -7 6 1 11092.25 11313.69 303.39 o -6 6 1 1485.38 1331.85 130.13 o -5 6 1 60449.16 57486.35 602.29 o -4 6 1 0.78 -22.99 73.29 o -3 6 1 23544.27 23107.69 339.51 o -2 6 1 10184.23 11487.65 227.15 o -1 6 1 998.57 872.54 80.17 o 0 6 1 288.43 349.14 42.99 o 1 6 1 8767.12 8712.33 171.37 o 2 6 1 3969.78 4203.19 139.04 o 3 6 1 16370.77 16279.29 281.48 o 4 6 1 894.31 946.71 116.81 o 5 6 1 44111.48 42310.25 545.40 o 6 6 1 355.79 274.87 108.87 o 7 6 1 6867.69 6338.64 258.96 o 8 6 1 632.40 559.11 134.03 o 9 6 1 1681.07 1497.42 165.70 o 10 6 1 0.76 73.29 146.21 o -10 7 1 11656.88 12325.52 390.00 o -9 7 1 2870.68 2888.04 226.53 o -8 7 1 7169.92 7624.53 285.56 o -7 7 1 11011.08 11309.21 332.19 o -6 7 1 1065.73 854.30 141.96 o -5 7 1 31.47 117.84 97.72 o -4 7 1 1944.52 2098.94 151.39 o -3 7 1 10393.43 10759.93 252.89 o -2 7 1 19212.47 20089.66 314.66 o -1 7 1 5522.66 5789.07 162.59 o 0 7 1 59666.00 59894.91 688.99 o 1 7 1 5022.27 4800.79 141.27 o 2 7 1 22173.23 23015.16 316.63 o 3 7 1 3786.18 3705.33 155.51 o 4 7 1 7495.63 7510.83 237.25 o 5 7 1 888.92 831.27 137.29 o 6 7 1 2530.81 2123.14 170.46 o 7 7 1 3114.93 2822.56 213.99 o 8 7 1 1504.51 1360.08 173.60 o 9 7 1 3480.56 3902.01 241.67 o 10 7 1 11538.95 11784.63 403.68 o -10 8 1 125.19 93.41 155.20 o -9 8 1 594.17 702.46 176.06 o -8 8 1 192.57 204.79 145.15 o -7 8 1 166.69 177.12 145.50 o -6 8 1 17153.93 16950.25 393.05 o -5 8 1 6709.05 6966.94 240.29 o -4 8 1 20136.85 20314.35 385.01 o -3 8 1 634.20 681.35 109.25 o -2 8 1 9800.45 10085.64 241.23 o -1 8 1 335.41 278.83 81.21 o 0 8 1 6.62 89.83 44.21 o 1 8 1 2250.03 2303.54 115.11 o 2 8 1 4252.70 3852.32 155.55 o 3 8 1 1539.45 1511.44 122.24 o 4 8 1 23623.73 23445.45 400.11 o 5 8 1 10609.20 10963.67 306.34 o 6 8 1 9265.95 9579.79 306.07 o 7 8 1 10.02 9.34 145.50 o 8 8 1 938.17 1009.80 153.09 o 9 8 1 420.84 352.83 165.28 o 10 8 1 363.17 353.90 159.16 o -9 9 1 8452.75 9048.11 366.62 o -8 9 1 92.98 194.72 131.13 o -7 9 1 7919.27 8032.25 302.93 o -6 9 1 330.34 324.80 146.95 o -5 9 1 189.70 159.88 105.63 o -4 9 1 1207.95 1097.35 147.01 o -3 9 1 10344.94 10571.01 272.51 o -2 9 1 1764.76 1753.20 122.61 o -1 9 1 35065.80 36693.35 444.52 o 0 9 1 3841.96 3893.85 108.11 o 1 9 1 22506.30 22477.63 335.69 o 2 9 1 1184.85 1031.28 102.44 o 3 9 1 5226.67 5150.56 197.70 o 4 9 1 11.43 26.94 106.34 o 5 9 1 5.72 -35.57 107.06 o 6 9 1 73.90 40.24 139.75 o 7 9 1 4242.79 3782.88 251.11 o 8 9 1 1306.83 1221.59 185.09 o 9 9 1 9307.47 9256.30 376.43 o -9 10 1 69.37 145.14 166.34 o -8 10 1 49.19 111.01 146.94 o -7 10 1 1954.72 1939.38 205.26 o -6 10 1 9019.26 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11 1 10928.18 12188.64 425.99 o -8 12 1 24.80 186.81 182.14 o -7 12 1 6003.89 6286.33 310.59 o -6 12 1 95.21 134.00 146.94 o -5 12 1 8334.79 8355.29 318.82 o -4 12 1 460.37 395.96 121.45 o -3 12 1 17965.43 18486.14 401.39 o -2 12 1 72.69 62.15 103.11 o -1 12 1 246.09 232.82 112.82 o 0 12 1 84.38 72.39 78.75 o 1 12 1 490.13 510.95 103.84 o 2 12 1 0.78 96.64 102.39 o 3 12 1 14387.09 14526.15 354.64 o 4 12 1 385.98 296.06 126.47 o 5 12 1 11393.21 11453.75 358.45 o 6 12 1 175.56 297.48 148.02 o 7 12 1 7219.88 6781.44 321.50 o 8 12 1 11.39 27.30 174.60 o -7 13 1 2330.94 1957.80 227.92 o -6 13 1 397.34 381.93 147.67 o -5 13 1 289.50 203.71 192.94 o -4 13 1 130.46 120.71 138.32 o -3 13 1 1428.72 1727.77 167.13 o -2 13 1 14203.49 14630.23 368.64 o -1 13 1 5833.88 6308.81 248.77 o 0 13 1 22818.86 22757.46 304.38 o 1 13 1 2749.63 2733.74 175.49 o 2 13 1 13388.84 13741.21 351.93 o 3 13 1 3155.37 2886.84 194.57 o 4 13 1 21.40 25.15 126.46 o 5 13 1 67.00 303.21 174.60 o 6 13 1 694.85 609.78 149.84 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