#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2207408.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_2207408_Fobs loop_ _publ_author_name 'Lu, Zhen-Zhong' 'Gao, Shan' 'Ng, Seik Weng' _publ_section_title ; catena-Poly[[diaqua(2-chloronicotinato-\k^2^O,O')erbium(III)]-di-\m-2-chloronicotinato-\k^4^O:O'] ; _journal_coeditor_code XU6066 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2343 _journal_page_last m2345 _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 104.054 _cell_angle_gamma 90.000 _cell_length_a 16.3240 _cell_length_b 14.1297 _cell_length_c 9.6138 _exptl_crystal_F_000 1300.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file xu6066Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 429.07 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, 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 4 0 0 87724.01 91817.82 3044.61 o 6 0 0 11758.66 11273.17 277.32 o 8 0 0 82633.47 84245.93 2895.10 o 10 0 0 17028.89 15673.96 402.18 o 12 0 0 24114.84 24949.69 804.78 o 14 0 0 17716.95 17535.76 500.52 o 16 0 0 6595.04 6454.53 635.39 o 18 0 0 7125.79 7734.85 718.16 o 20 0 0 2780.10 3774.62 514.71 o 3 1 0 44821.34 44079.90 838.54 o 5 1 0 29976.13 28979.69 543.13 o 7 1 0 34488.95 32099.45 628.68 o 9 1 0 46070.09 45303.22 934.22 o 11 1 0 16390.04 16232.58 416.77 o 13 1 0 16614.30 16835.23 403.24 o 15 1 0 16108.72 13851.41 851.22 o 17 1 0 7537.00 7381.82 652.41 o 19 1 0 5072.26 6001.31 441.14 o 2 2 0 103841.17 100001.03 3289.79 o 4 2 0 18671.51 18290.70 490.30 o 6 2 0 42559.43 40661.05 914.60 o 8 2 0 39713.98 39396.49 913.08 o 10 2 0 27851.17 26625.32 636.04 o 12 2 0 16614.05 15650.40 451.96 o 14 2 0 12099.55 12442.07 397.57 o 16 2 0 11476.73 11661.00 951.43 o 18 2 0 3651.67 3495.51 521.08 o 20 2 0 4349.61 5690.11 764.29 o 1 3 0 87850.16 89508.02 3021.40 o 3 3 0 2415.27 2290.46 120.88 o 5 3 0 4540.63 3885.88 171.69 o 7 3 0 56765.11 57467.50 1617.82 o 9 3 0 31343.40 29481.22 709.21 o 11 3 0 31965.69 30246.62 830.76 o 13 3 0 16016.77 15170.95 457.14 o 15 3 0 11719.25 11866.38 397.30 o 17 3 0 6084.37 5619.11 453.24 o 19 3 0 4537.57 3796.16 768.87 o 0 4 0 16792.37 17114.13 829.65 o 2 4 0 33246.44 33648.27 1138.04 o 4 4 0 27438.17 26418.27 849.25 o 6 4 0 51737.81 48228.65 1495.88 o 8 4 0 37211.95 33604.84 934.22 o 10 4 0 34430.36 33844.37 1159.98 o 12 4 0 13148.84 12608.33 413.19 o 14 4 0 15977.78 15622.49 579.87 o 16 4 0 8049.78 8174.50 408.84 o 18 4 0 5667.56 4122.45 981.28 o 20 4 0 3980.82 4631.97 688.50 o 1 5 0 21752.62 23131.43 739.91 o 3 5 0 41015.80 42280.39 1282.29 o 5 5 0 46432.69 45174.50 1358.24 o 7 5 0 21204.71 19363.75 516.49 o 9 5 0 28190.17 26348.70 797.56 o 11 5 0 14858.42 14832.37 537.83 o 13 5 0 13975.34 13900.17 655.01 o 15 5 0 8030.59 7786.59 469.29 o 17 5 0 7740.10 7301.15 469.98 o 19 5 0 3855.93 3370.59 752.29 o 0 6 0 89708.11 87869.70 4759.61 o 2 6 0 77906.14 77786.37 2760.67 o 4 6 0 37809.37 37534.09 1195.20 o 6 6 0 19385.92 19715.98 636.90 o 8 6 0 26809.66 25232.57 755.75 o 10 6 0 14454.84 13990.90 466.56 o 12 6 0 15734.66 15591.85 741.67 o 14 6 0 5154.82 5498.87 337.22 o 16 6 0 8523.00 8054.24 554.30 o 18 6 0 4066.20 3730.83 714.71 o 1 7 0 39100.58 39340.65 1536.66 o 3 7 0 50088.97 52351.28 1738.13 o 5 7 0 25701.02 25817.10 800.87 o 7 7 0 26728.71 26860.33 806.20 o 9 7 0 4891.22 3154.36 691.05 o 11 7 0 13714.76 13287.79 507.54 o 13 7 0 7511.13 7681.59 428.42 o 15 7 0 7424.78 7485.06 515.91 o 17 7 0 5707.85 5288.22 840.05 o 19 7 0 3639.07 3568.89 818.95 o 0 8 0 3168.44 3449.55 302.72 o 2 8 0 28448.14 27233.71 1118.67 o 4 8 0 32596.12 31607.77 1134.15 o 6 8 0 28199.03 28655.48 982.09 o 8 8 0 3536.59 3765.09 159.89 o 10 8 0 12819.13 9152.29 1310.86 o 12 8 0 4620.85 4838.73 262.47 o 14 8 0 6010.38 6363.99 569.36 o 16 8 0 2895.67 2558.62 268.31 o 18 8 0 4303.68 3914.08 646.22 o 1 9 0 13135.25 13568.21 553.74 o 3 9 0 15293.92 15304.81 603.06 o 5 9 0 17715.11 18340.57 790.05 o 7 9 0 2098.95 2237.79 166.57 o 9 9 0 17969.90 19127.55 812.05 o 11 9 0 6039.73 7180.29 351.32 o 13 9 0 7545.24 7477.86 866.09 o 15 9 0 3425.98 3379.54 629.85 o 17 9 0 3935.34 3519.56 481.31 o 0 10 0 3288.92 3490.24 355.02 o 2 10 0 2683.35 3038.83 225.20 o 4 10 0 18604.14 18499.65 736.57 o 6 10 0 15499.27 15548.82 653.76 o 8 10 0 11647.49 12622.24 484.08 o 10 10 0 6052.97 5996.82 306.75 o 12 10 0 8358.82 7688.18 680.64 o 14 10 0 5154.88 4484.79 764.20 o 16 10 0 2980.42 3717.05 625.67 o 1 11 0 1886.55 2428.36 219.22 o 3 11 0 13846.43 14014.13 774.42 o 5 11 0 18119.81 18219.81 779.47 o 7 11 0 10220.29 10490.84 486.75 o 9 11 0 4678.58 4263.36 261.74 o 11 11 0 5889.04 4611.99 876.76 o 13 11 0 3807.86 4043.40 623.74 o 15 11 0 1697.71 2282.57 418.44 o 0 12 0 6343.47 6181.39 537.21 o 2 12 0 5026.58 5294.19 342.36 o 4 12 0 8560.42 8834.79 589.28 o 6 12 0 1694.90 1799.51 203.58 o 8 12 0 4401.67 3803.87 280.27 o 10 12 0 3883.65 5145.11 1022.91 o 12 12 0 3705.15 4524.96 638.01 o 14 12 0 1738.28 1942.26 418.83 o 1 13 0 4635.20 5057.76 468.93 o 3 13 0 6264.57 6301.56 443.59 o 5 13 0 7666.92 7849.87 447.52 o 7 13 0 5587.09 5678.95 372.41 o 9 13 0 1672.60 1359.47 209.81 o 11 13 0 1675.80 1550.29 345.71 o 13 13 0 1212.26 1131.31 312.63 o 0 14 0 2996.81 3099.47 393.47 o 2 14 0 5802.01 5949.34 327.07 o 4 14 0 4233.94 4116.10 297.17 o 6 14 0 5780.31 5813.97 467.85 o 8 14 0 832.23 673.88 143.33 o 10 14 0 990.57 783.16 180.58 o 12 14 0 1102.51 892.69 360.47 o 1 15 0 3266.16 3038.51 254.91 o 3 15 0 2570.44 2671.99 385.79 o 5 15 0 556.65 422.11 131.37 o 7 15 0 1525.70 817.00 176.20 o 9 15 0 1077.38 660.14 149.13 o 11 15 0 1528.77 1894.67 337.43 o 0 16 0 706.66 1052.83 607.21 o 2 16 0 1347.95 884.14 244.60 o 4 16 0 904.56 629.79 159.73 o 6 16 0 1582.28 1419.60 272.58 o 8 16 0 1591.77 1043.37 233.01 o 10 16 0 530.41 534.17 293.39 o 1 17 0 505.60 460.02 131.94 o 3 17 0 209.91 127.76 100.03 o 5 17 0 1280.52 943.43 260.28 o 7 17 0 1348.19 1100.45 195.44 o 0 18 0 1224.22 391.91 295.24 o 2 18 0 109.08 56.75 130.12 o -19 1 1 214.45 237.48 77.00 o -17 1 1 66.87 50.45 24.38 o -15 1 1 116.07 101.86 31.99 o -13 1 1 95.29 102.33 29.86 o -11 1 1 170.45 172.04 30.05 o -9 1 1 1536.89 1641.43 60.19 o -7 1 1 115.43 56.37 18.36 o -5 1 1 43524.94 44309.20 873.43 o -3 1 1 12763.75 11676.01 333.21 o 1 1 1 9759.65 9914.27 233.28 o 3 1 1 1197.88 1190.87 49.63 o 5 1 1 1031.50 1057.16 48.60 o 7 1 1 1199.06 1103.53 46.25 o 9 1 1 6700.44 6458.02 134.82 o 11 1 1 1644.36 1605.18 61.78 o 13 1 1 131.26 97.17 23.04 o 15 1 1 120.81 71.94 26.61 o 17 1 1 49.39 55.50 40.07 o 19 1 1 37.79 -12.50 75.42 o -20 2 1 141.54 200.20 133.18 o -18 2 1 27.16 43.66 40.46 o -16 2 1 1378.09 1134.95 101.43 o -14 2 1 289.11 262.67 55.63 o -12 2 1 1947.31 2018.47 104.22 o -10 2 1 125.30 131.70 21.70 o -8 2 1 17202.02 17658.91 363.37 o -6 2 1 384.49 323.20 32.84 o -4 2 1 2795.84 2501.33 331.38 o -2 2 1 34947.97 35394.84 833.82 o 0 2 1 2648.98 2929.61 102.85 o 2 2 1 18906.09 18592.74 424.02 o 4 2 1 3853.04 3672.16 161.96 o 6 2 1 3127.91 3082.53 111.94 o 8 2 1 173.27 167.68 36.51 o 10 2 1 2078.79 1980.15 114.94 o 12 2 1 96.69 88.39 37.56 o 14 2 1 82.47 64.36 45.56 o 16 2 1 6.02 -25.82 49.16 o 18 2 1 417.59 354.49 80.79 o -19 3 1 432.78 306.62 106.53 o -17 3 1 178.75 163.69 77.05 o -15 3 1 1381.11 980.50 93.32 o -13 3 1 2043.86 1960.40 60.56 o -11 3 1 1124.99 1075.33 59.17 o -9 3 1 4606.85 4486.02 120.97 o -7 3 1 10886.42 11283.71 250.60 o -5 3 1 5415.18 5262.68 206.98 o -3 3 1 406.37 478.89 49.29 o -1 3 1 15986.44 15022.52 369.01 o 1 3 1 15855.89 17873.75 542.72 o 3 3 1 17256.02 17057.30 474.96 o 5 3 1 4916.42 4701.23 207.66 o 7 3 1 724.33 823.00 78.71 o 9 3 1 2602.20 2364.51 124.15 o 11 3 1 1882.21 1791.69 147.86 o 13 3 1 1469.08 1470.82 117.01 o 15 3 1 113.46 87.47 53.83 o 17 3 1 490.26 351.82 84.50 o 19 3 1 619.80 626.23 164.09 o -20 4 1 122.86 118.17 84.01 o -18 4 1 829.65 673.51 152.54 o -16 4 1 266.53 221.03 83.27 o -14 4 1 779.42 787.03 126.60 o -12 4 1 2159.27 1878.96 76.37 o -10 4 1 4359.55 4193.65 107.14 o -8 4 1 6196.63 6178.78 157.12 o -6 4 1 1083.21 1172.06 79.08 o -4 4 1 23030.37 24880.65 771.53 o -2 4 1 7027.94 7529.72 242.04 o 0 4 1 25010.42 25782.66 730.76 o 2 4 1 13914.28 14354.41 516.40 o 4 4 1 26922.48 24800.58 844.44 o 6 4 1 1107.99 1160.04 115.22 o 8 4 1 3525.44 2967.78 259.03 o 10 4 1 25.95 44.78 38.38 o 12 4 1 7828.03 7568.61 317.54 o 14 4 1 434.89 388.35 72.20 o 16 4 1 11.25 6.09 31.62 o 18 4 1 266.90 111.59 56.41 o -19 5 1 37.97 125.95 86.95 o -17 5 1 670.08 557.85 144.00 o -15 5 1 441.87 318.32 113.83 o -13 5 1 3390.87 3117.38 261.13 o -11 5 1 6389.99 6153.43 153.02 o -9 5 1 635.81 802.46 87.51 o -7 5 1 2178.96 2073.77 109.84 o -5 5 1 17677.38 17330.42 547.15 o -3 5 1 53595.23 53676.51 1721.22 o -1 5 1 10656.94 11409.93 463.31 o 1 5 1 1864.15 1984.35 167.09 o 3 5 1 243.52 218.90 57.65 o 5 5 1 1076.94 934.53 69.99 o 7 5 1 10603.82 10606.02 470.60 o 9 5 1 727.27 620.11 96.55 o 11 5 1 7663.05 7154.57 317.67 o 13 5 1 397.34 289.45 68.62 o 15 5 1 45.33 63.73 58.04 o 17 5 1 161.65 169.02 87.95 o 19 5 1 1341.42 985.69 213.57 o -18 6 1 249.47 205.48 82.32 o -16 6 1 1430.19 1345.86 208.45 o -14 6 1 726.92 662.32 118.80 o -12 6 1 5221.25 4521.34 305.07 o -10 6 1 3833.25 3782.88 117.34 o -8 6 1 3256.90 3293.99 151.59 o -6 6 1 4146.18 3809.38 188.18 o -4 6 1 33917.84 32756.87 907.26 o -2 6 1 44671.37 44720.37 1537.32 o 0 6 1 301.88 222.49 74.68 o 2 6 1 7187.14 7146.25 302.00 o 4 6 1 3184.53 3154.22 161.05 o 6 6 1 8468.19 7935.71 289.38 o 8 6 1 937.18 1006.42 137.03 o 10 6 1 8591.65 7950.57 317.83 o 12 6 1 1421.65 1267.05 135.58 o 14 6 1 745.04 655.71 109.88 o 16 6 1 218.73 207.90 95.99 o 18 6 1 524.50 475.95 133.43 o -19 7 1 1074.33 628.15 152.69 o -17 7 1 1185.61 791.60 158.38 o -15 7 1 1021.91 984.82 134.54 o -13 7 1 1366.46 1315.46 149.87 o -11 7 1 3500.54 3408.83 123.44 o -9 7 1 3138.26 3279.25 166.70 o -7 7 1 699.10 594.80 82.79 o -5 7 1 2025.22 1873.08 134.57 o -3 7 1 6296.90 6193.63 308.39 o -1 7 1 1342.57 1311.28 110.93 o 1 7 1 4451.75 4091.16 213.89 o 3 7 1 616.37 524.04 92.32 o 5 7 1 15990.26 16114.10 516.66 o 7 7 1 1316.20 1335.92 65.77 o 9 7 1 2836.56 2781.62 177.08 o 11 7 1 1655.04 1863.35 196.39 o 13 7 1 4235.90 3982.41 338.67 o 15 7 1 762.11 647.03 138.99 o 17 7 1 179.99 163.59 73.24 o -18 8 1 1582.88 1623.37 515.74 o -16 8 1 721.04 913.81 307.05 o -14 8 1 5176.27 5092.10 278.77 o -12 8 1 3647.56 3064.45 329.82 o -10 8 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