#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/10/2211049.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_2211049_Fobs loop_ _publ_author_name 'Wang, Guo-Ming' 'Duan, Chun-Sheng' 'Li, Zeng-Xin' 'Xue, Shu-Yun' 'Liang, Qiang' _publ_section_title ; catena-Poly[[diaqua(isonicotinato-\k^2^O,O')erbium(III)]-di-\m-isonicotinato-\k^4^O:O'] ; _journal_coeditor_code HK2123 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3080 _journal_page_last m3082 _journal_volume 62 _journal_year 2006 _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 98.060 _cell_angle_gamma 90.000 _cell_length_a 15.7690 _cell_length_b 14.0660 _cell_length_c 9.5009 _exptl_crystal_F_000 1108.00 _reflns_d_resolution_high 0.7965 _[local]_cod_data_source_file hk2123Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 406.32 _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 108907.03 103011.55 2814.60 o 4 0 0 48508.20 49067.70 1453.39 o 6 0 0 36581.76 34310.93 738.38 o 8 0 0 53238.04 53237.92 1130.26 o 10 0 0 19117.10 18323.52 475.57 o 12 0 0 10019.40 9752.90 326.14 o 14 0 0 25137.29 24741.28 656.70 o 16 0 0 9942.56 9885.76 386.47 o 18 0 0 5087.49 4496.33 501.60 o 3 1 0 53696.39 54044.76 619.52 o 5 1 0 32804.91 31519.54 376.50 o 7 1 0 43867.23 42219.48 558.47 o 9 1 0 36813.76 35356.54 563.41 o 11 1 0 13202.86 12937.89 268.60 o 13 1 0 17116.76 16714.36 485.60 o 15 1 0 8943.52 8661.42 244.83 o 17 1 0 7595.53 7444.30 250.53 o 19 1 0 4204.69 3928.85 254.09 o 0 2 0 68067.59 68670.55 1362.26 o 2 2 0 52915.97 53760.05 615.91 o 4 2 0 29323.41 28527.34 343.24 o 6 2 0 21422.78 20241.63 257.91 o 8 2 0 37360.07 36848.58 450.31 o 10 2 0 27805.46 27212.29 460.00 o 12 2 0 21095.66 20349.12 382.82 o 14 2 0 13057.23 12529.92 291.30 o 16 2 0 7683.78 7502.52 238.18 o 18 2 0 5270.41 4677.42 215.06 o 1 3 0 65881.16 69889.52 798.40 o 3 3 0 365.02 493.32 56.23 o 5 3 0 12159.24 11092.23 157.91 o 7 3 0 38405.49 38943.69 474.54 o 9 3 0 35397.53 34194.77 428.21 o 11 3 0 22638.25 21857.16 398.35 o 13 3 0 16669.23 15696.06 401.78 o 15 3 0 16314.44 15572.05 514.71 o 17 3 0 4101.65 4022.64 196.59 o 19 3 0 3464.81 3458.57 244.66 o 0 4 0 3842.40 3348.63 82.84 o 2 4 0 66746.96 66567.08 768.90 o 4 4 0 6895.61 6082.63 103.87 o 6 4 0 38515.89 38572.04 472.37 o 8 4 0 37744.75 37654.89 513.99 o 10 4 0 28063.68 26884.94 501.95 o 12 4 0 22929.43 21818.44 406.90 o 14 4 0 9539.52 9098.25 242.76 o 16 4 0 7405.51 6636.26 229.70 o 18 4 0 2993.09 2925.85 189.34 o 1 5 0 13721.64 14244.57 210.73 o 3 5 0 53105.61 53765.82 634.88 o 5 5 0 18447.50 19112.98 257.63 o 7 5 0 11965.72 12460.49 220.43 o 9 5 0 12865.46 12333.48 491.63 o 11 5 0 24916.63 24246.04 434.49 o 13 5 0 7220.19 7113.57 208.19 o 15 5 0 4389.66 4319.62 187.41 o 17 5 0 3182.53 2965.02 181.27 o 0 6 0 61698.50 58748.78 1156.56 o 2 6 0 49197.23 49995.92 595.12 o 4 6 0 23617.39 22695.13 298.71 o 6 6 0 20883.82 20389.34 280.45 o 8 6 0 7618.54 8105.43 150.21 o 10 6 0 11822.20 12172.85 305.00 o 12 6 0 6572.63 6606.29 194.64 o 14 6 0 4277.87 4394.62 179.95 o 16 6 0 3222.95 3594.81 184.69 o 18 6 0 2129.82 2245.94 175.73 o 1 7 0 27093.72 29639.70 370.91 o 3 7 0 34709.07 35712.70 444.41 o 5 7 0 8059.67 8730.01 151.98 o 7 7 0 6248.51 5811.70 125.51 o 9 7 0 3720.08 3753.77 107.41 o 11 7 0 5838.90 5807.02 208.17 o 13 7 0 3489.93 3339.21 234.20 o 15 7 0 1418.33 1434.20 162.02 o 17 7 0 2352.86 2112.65 165.34 o 0 8 0 1533.89 1426.11 71.63 o 2 8 0 4534.81 4092.86 89.69 o 4 8 0 28207.07 27005.04 356.52 o 6 8 0 1537.70 1552.07 71.73 o 8 8 0 791.30 1026.71 69.48 o 10 8 0 5542.83 5367.08 241.54 o 12 8 0 3350.63 3456.99 155.71 o 14 8 0 605.07 660.09 113.41 o 16 8 0 445.38 319.48 115.94 o 1 9 0 1226.97 1312.42 85.48 o 3 9 0 1709.95 2395.46 174.40 o 5 9 0 2503.91 2473.42 137.15 o 7 9 0 177.64 281.02 57.97 o 9 9 0 1457.62 1533.89 107.13 o 11 9 0 2183.96 2064.19 126.33 o 13 9 0 1852.87 1893.28 150.65 o 15 9 0 385.75 321.98 166.00 o 0 10 0 23.08 41.81 82.37 o 2 10 0 76.26 39.19 56.45 o 4 10 0 2519.58 2259.69 115.61 o 6 10 0 933.36 1004.85 94.02 o 8 10 0 2837.60 2907.64 135.96 o 10 10 0 1861.92 2273.43 255.98 o 12 10 0 1789.68 1507.21 191.14 o 14 10 0 511.23 506.75 165.55 o 16 10 0 238.85 160.54 157.78 o 1 11 0 263.86 198.61 67.16 o 3 11 0 1042.22 1036.09 95.32 o 5 11 0 2744.13 2650.47 131.87 o 7 11 0 3.54 16.80 73.21 o 9 11 0 1492.82 1472.20 123.87 o 11 11 0 1157.44 881.57 171.06 o 13 11 0 308.62 371.87 159.37 o 15 11 0 4.55 34.43 153.24 o 0 12 0 38.94 7.51 98.07 o 2 12 0 137.46 133.16 73.80 o 4 12 0 77.33 73.37 75.57 o 6 12 0 27.15 12.34 78.99 o 8 12 0 35.46 53.74 91.34 o 10 12 0 35.46 98.45 109.81 o 12 12 0 18.40 19.25 142.10 o 14 12 0 77.69 -68.21 210.17 o 1 13 0 149.48 141.75 83.38 o 3 13 0 204.42 167.15 84.04 o 5 13 0 242.03 149.62 92.48 o 7 13 0 58.42 145.99 97.23 o 9 13 0 285.02 265.76 107.78 o 11 13 0 482.90 438.82 169.20 o 13 13 0 468.02 467.90 164.37 o 0 14 0 537.43 500.23 147.28 o 2 14 0 166.84 154.54 95.71 o 4 14 0 631.18 644.30 112.90 o 6 14 0 304.57 468.46 113.50 o 8 14 0 849.62 884.98 131.52 o 10 14 0 645.57 803.19 156.06 o 1 15 0 1070.36 1027.01 126.24 o 3 15 0 1184.66 1348.04 137.96 o 5 15 0 1827.77 2092.23 162.21 o 7 15 0 390.87 361.53 119.93 o 9 15 0 1744.05 1620.17 178.53 o 0 16 0 935.90 928.82 186.29 o 2 16 0 1867.37 1768.63 155.30 o 4 16 0 2942.78 3112.34 185.55 o 6 16 0 743.31 818.04 136.97 o 8 16 0 470.77 716.63 134.04 o 1 17 0 1488.67 1486.51 150.03 o 3 17 0 2154.82 2029.47 195.62 o 5 17 0 1049.50 973.15 175.42 o -19 1 1 2.68 -15.18 108.09 o -17 1 1 10.64 -6.37 95.29 o -15 1 1 1706.14 1525.66 165.78 o -13 1 1 1051.59 1094.21 96.66 o -11 1 1 47.70 61.06 52.66 o -9 1 1 708.41 661.10 68.61 o -7 1 1 672.55 600.74 64.09 o -5 1 1 3452.83 3991.38 72.50 o 5 1 1 8027.17 8520.22 123.89 o 7 1 1 19962.60 21191.70 273.11 o 9 1 1 130.80 91.32 30.27 o 11 1 1 7.38 48.96 55.91 o 13 1 1 42.84 6.23 68.16 o 15 1 1 3.07 7.83 84.81 o 17 1 1 19.71 57.37 102.75 o 19 1 1 12.38 42.43 114.25 o -18 2 1 814.24 668.78 122.72 o -16 2 1 735.04 696.26 111.26 o -14 2 1 998.22 851.15 97.51 o -12 2 1 1028.90 1218.24 99.58 o -10 2 1 1254.03 1475.35 88.80 o -8 2 1 94.74 133.54 24.32 o -6 2 1 196.78 239.65 25.48 o -4 2 1 57.96 70.08 19.51 o -2 2 1 42333.70 41579.77 480.84 o 4 2 1 3389.98 3326.85 82.03 o 6 2 1 12372.07 13079.47 181.79 o 8 2 1 5169.70 4797.72 102.07 o 10 2 1 3251.40 3363.28 126.72 o 12 2 1 2163.89 1919.62 169.38 o 14 2 1 455.21 491.02 92.53 o 16 2 1 318.72 323.75 108.14 o 18 2 1 24.03 53.10 110.40 o -19 3 1 932.97 1177.43 142.21 o -17 3 1 1419.56 1335.15 152.59 o -15 3 1 4489.03 4313.95 182.21 o -13 3 1 319.78 268.76 92.11 o -11 3 1 7451.97 7345.70 189.58 o -9 3 1 7324.11 7097.21 121.13 o -7 3 1 7723.29 7977.15 128.40 o -5 3 1 3674.04 3569.18 72.63 o -3 3 1 6660.34 6697.55 152.76 o -1 3 1 16991.87 18644.33 249.24 o 3 3 1 14383.65 15407.31 200.89 o 5 3 1 14070.13 14726.11 200.73 o 7 3 1 27309.00 29441.65 372.28 o 9 3 1 3739.41 3870.78 93.29 o 11 3 1 3633.94 3446.80 158.62 o 13 3 1 2450.24 2522.88 134.37 o 15 3 1 955.81 1010.25 118.41 o 17 3 1 1011.96 964.16 133.81 o 19 3 1 701.68 655.81 133.23 o -18 4 1 1119.94 1071.50 139.89 o -16 4 1 6661.06 6543.78 389.98 o -14 4 1 4965.43 5023.37 183.57 o -12 4 1 412.11 552.56 103.72 o -10 4 1 12774.39 12549.81 415.56 o -8 4 1 18793.14 18780.83 258.33 o -6 4 1 11226.81 11130.72 165.68 o -4 4 1 2326.19 2108.90 58.17 o -2 4 1 51822.29 54338.60 632.20 o 0 4 1 31738.22 32385.67 424.15 o 2 4 1 2105.70 2574.04 57.65 o 4 4 1 478.98 354.39 40.81 o 6 4 1 27666.74 28171.70 358.49 o 8 4 1 8894.13 8367.30 147.35 o 10 4 1 1013.35 998.62 84.78 o 12 4 1 4224.24 4014.21 154.10 o 14 4 1 4622.50 4891.41 329.56 o 16 4 1 2532.54 2465.83 185.50 o 18 4 1 1412.49 1366.66 154.48 o -17 5 1 5407.20 4999.91 254.62 o -15 5 1 3783.91 4243.44 184.79 o -13 5 1 5872.15 5733.05 188.92 o -11 5 1 3353.04 3493.70 136.70 o -9 5 1 14695.59 14413.54 218.22 o -7 5 1 14437.90 14568.35 213.11 o -5 5 1 10679.68 10637.44 162.04 o -3 5 1 51763.80 53698.66 633.73 o -1 5 1 22948.77 24196.95 373.39 o 1 5 1 5555.08 5680.85 92.66 o 3 5 1 1090.50 976.06 43.20 o 5 5 1 8711.91 9238.62 162.99 o 7 5 1 8246.67 7941.45 141.15 o 9 5 1 4395.63 4445.47 110.08 o 11 5 1 3355.36 3042.73 194.73 o 13 5 1 5865.95 5663.84 191.57 o 15 5 1 4987.15 4799.36 195.79 o 17 5 1 2960.34 2473.37 172.98 o -18 6 1 3208.92 3536.60 227.34 o -16 6 1 6021.05 5886.12 222.46 o -14 6 1 3838.08 3827.69 175.36 o -12 6 1 5375.29 5486.05 182.07 o -10 6 1 9394.01 9097.42 232.19 o -8 6 1 10788.05 10710.51 179.06 o -6 6 1 13353.73 13805.88 206.29 o -4 6 1 44569.79 44873.86 545.17 o -2 6 1 47907.34 50941.16 662.92 o 0 6 1 38801.93 39691.70 527.64 o 2 6 1 6032.32 5688.53 100.79 o 4 6 1 23570.34 22896.91 302.05 o 6 6 1 11925.79 12200.13 191.30 o 8 6 1 11053.54 11278.32 187.43 o 10 6 1 5995.69 5626.84 168.33 o 12 6 1 7102.95 6925.06 203.19 o 14 6 1 6085.52 5611.88 199.06 o 16 6 1 3506.26 3358.23 247.46 o 18 6 1 4470.62 4247.80 215.48 o -17 7 1 5254.97 5379.98 226.57 o -15 7 1 5244.47 5302.04 251.91 o -13 7 1 4687.36 4781.32 360.07 o -11 7 1 2021.96 1937.43 115.73 o -9 7 1 15844.43 16397.98 250.86 o -7 7 1 12493.52 12353.01 199.15 o -5 7 1 11930.45 11549.52 182.14 o -3 7 1 23643.57 23638.15 308.61 o -1 7 1 29087.30 28205.36 396.02 o 1 7 1 22280.89 21796.45 369.58 o 3 7 1 2348.75 2255.93 68.18 o 5 7 1 40393.36 41799.19 521.99 o 7 7 1 23078.92 23175.54 322.47 o 9 7 1 11537.96 11373.06 210.66 o 11 7 1 4803.47 4939.06 168.62 o 13 7 1 5501.47 5386.67 193.13 o 15 7 1 4479.78 4048.87 189.56 o 17 7 1 2506.95 2428.13 222.64 o -16 8 1 4996.56 5245.05 220.18 o -14 8 1 6218.82 6790.56 227.29 o -12 8 1 8039.73 8480.06 236.04 o -10 8 1 3428.26 3714.57 224.06 o -8 8 1 14271.92 14667.29 234.52 o -6 8 1 8239.62 8050.85 277.77 o -4 8 1 25762.59 26259.78 347.18 o -2 8 1 23651.03 23241.91 382.44 o 0 8 1 25613.33 26896.54 433.34 o 2 8 1 17822.22 17943.41 281.67 o 4 8 1 21928.76 22428.29 306.76 o 6 8 1 26695.88 26993.07 366.47 o 8 8 1 20173.07 20148.69 323.72 o 10 8 1 11885.11 11200.78 224.84 o 12 8 1 5428.66 5044.39 269.26 o 14 8 1 5790.14 5973.31 215.85 o 16 8 1 3022.81 2821.55 184.09 o -17 9 1 4174.91 4448.10 253.07 o -15 9 1 6579.12 6118.46 267.60 o -13 9 1 9466.11 10047.55 387.76 o -11 9 1 14213.59 14917.66 373.73 o -9 9 1 7567.32 7754.39 182.46 o -7 9 1 10923.14 11095.49 216.55 o -5 9 1 25954.78 24289.56 548.77 o -3 9 1 21177.80 21068.73 325.98 o -1 9 1 14184.70 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o -5 11 1 17720.67 18184.74 356.85 o -3 11 1 15889.08 16237.73 325.12 o -1 11 1 14916.06 15217.55 308.25 o 1 11 1 11062.45 11055.47 249.53 o 3 11 1 13341.98 13570.36 289.46 o 5 11 1 4562.96 5003.89 201.77 o 7 11 1 10748.20 10104.69 253.16 o 9 11 1 9772.30 10083.79 256.68 o 11 11 1 7343.83 7748.30 338.78 o 13 11 1 5129.81 5158.96 301.52 o 15 11 1 5187.39 4706.41 301.33 o -14 12 1 5117.05 4719.07 383.13 o -12 12 1 7392.18 8223.74 488.87 o -10 12 1 7272.64 7450.76 274.97 o -8 12 1 3126.33 3739.12 268.80 o -6 12 1 21375.77 21729.51 417.43 o -4 12 1 17559.28 17891.51 360.66 o -2 12 1 12079.49 11830.39 310.61 o 0 12 1 6948.34 7009.17 203.18 o 2 12 1 15924.10 15415.11 322.32 o 4 12 1 11955.22 12236.18 300.64 o 6 12 1 5884.26 6561.32 208.41 o 8 12 1 10004.98 11129.07 278.94 o 10 12 1 7573.54 8068.56 280.81 o 12 12 1 5193.63 5612.22 314.53 o 14 12 1 2721.68 2762.74 256.39 o -13 13 1 4518.53 4915.91 309.40 o -11 13 1 4219.51 4958.60 498.82 o -9 13 1 3787.25 4016.41 185.55 o -7 13 1 7694.17 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