#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/40/2214064.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_2214064_Fobs loop_ _publ_author_name 'Hao, Lu-Jiang' 'Yu, Tong-Li' _publ_section_title ; catena-Poly[[[diaqua(6-carboxypyridine-2-carboxylato-\k^3^O,N,O')gadolinium(III)]-\m-pyridine-2,6-dicarboxylato-\k^4^N,O,O':O''] tetrahydrate] ; _journal_coeditor_code BI2197 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1967 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.728 _cell_angle_gamma 90.000 _cell_length_a 14.1267 _cell_length_b 11.2787 _cell_length_c 13.0162 _exptl_crystal_F_000 1172.00 _reflns_d_resolution_high 0.8421 _[local]_cod_data_source_file bi2197Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 123a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 446.33 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 5493.44 1204.90 31.20 o 2 0 0 19700.13 20028.69 502.84 o 3 0 0 925.91 1492.41 40.46 o 4 0 0 7071.25 5912.05 152.07 o 5 0 0 16486.90 17215.82 435.47 o 6 0 0 8986.03 9236.68 237.11 o 7 0 0 5836.60 5559.05 146.58 o 8 0 0 20365.91 22645.78 574.85 o 9 0 0 19034.97 18477.13 471.64 o 10 0 0 4477.72 5308.91 144.36 o 11 0 0 15721.02 18144.53 466.15 o 12 0 0 24.43 97.04 24.00 o 13 0 0 16436.82 18355.06 474.56 o 14 0 0 1049.26 1251.71 55.55 o 15 0 0 4491.81 5506.25 158.76 o 1 1 0 76812.47 68141.25 1091.84 o 2 1 0 1061.53 1711.97 173.42 o 3 1 0 82691.60 78123.47 1383.37 o 4 1 0 5046.46 4307.97 97.81 o 5 1 0 33951.55 33990.63 1272.54 o 6 1 0 20616.22 19748.55 397.15 o 7 1 0 5439.05 5093.89 143.41 o 8 1 0 21332.68 21229.21 485.36 o 9 1 0 9328.92 10683.94 195.90 o 10 1 0 10751.65 11937.76 227.59 o 11 1 0 1576.20 1514.56 37.86 o 12 1 0 14073.85 16158.14 295.67 o 13 1 0 994.73 1124.62 71.75 o 14 1 0 7340.27 9101.58 173.84 o 15 1 0 329.37 486.67 38.32 o 16 1 0 3996.92 5131.98 153.78 o 0 2 0 21104.98 22013.67 553.25 o 1 2 0 3758.18 4926.02 89.10 o 2 2 0 47728.03 46021.38 665.73 o 3 2 0 29316.17 31122.99 888.24 o 4 2 0 38759.54 38719.11 584.89 o 5 2 0 9564.87 10154.81 149.31 o 6 2 0 34999.89 37507.58 544.72 o 7 2 0 6930.90 6365.00 95.96 o 8 2 0 8098.40 7381.49 234.94 o 9 2 0 14803.78 14149.84 428.97 o 10 2 0 243.49 181.54 19.63 o 11 2 0 9511.36 10744.20 217.13 o 12 2 0 40.90 72.58 50.83 o 13 2 0 7570.88 8665.57 165.05 o 14 2 0 245.80 270.20 66.86 o 15 2 0 5005.64 5984.91 172.81 o 16 2 0 1039.94 1220.68 69.43 o 1 3 0 22486.26 24770.49 495.90 o 2 3 0 4107.22 5096.36 93.28 o 3 3 0 8085.96 6318.78 199.96 o 4 3 0 8186.73 9034.54 209.16 o 5 3 0 45764.72 48325.38 700.33 o 6 3 0 15165.62 14504.90 478.06 o 7 3 0 7347.74 8389.64 194.38 o 8 3 0 5995.37 5664.01 179.10 o 9 3 0 2045.50 2029.18 44.28 o 10 3 0 5720.33 5845.26 144.01 o 11 3 0 1218.89 1165.69 89.92 o 12 3 0 3916.52 4141.94 121.30 o 13 3 0 23.72 20.63 19.72 o 14 3 0 6054.68 6463.49 255.11 o 15 3 0 103.18 146.58 39.60 o 16 3 0 4210.65 4922.65 151.21 o 0 4 0 3609.53 4317.97 113.67 o 1 4 0 1355.07 1826.79 36.34 o 2 4 0 6910.22 7761.69 143.93 o 3 4 0 3053.51 3195.48 68.66 o 4 4 0 3782.47 3623.91 87.01 o 5 4 0 1765.57 1436.78 50.05 o 6 4 0 919.54 916.56 405.96 o 7 4 0 13127.39 14191.26 257.42 o 8 4 0 1491.58 2071.44 504.90 o 9 4 0 2921.86 3039.06 62.09 o 10 4 0 3477.69 3351.01 68.78 o 11 4 0 5176.91 5299.91 381.12 o 12 4 0 470.30 515.19 46.20 o 13 4 0 2461.93 2401.67 56.03 o 14 4 0 22.38 100.29 31.72 o 15 4 0 1760.72 2078.24 81.78 o 1 5 0 133.44 143.72 26.93 o 2 5 0 9.84 219.68 73.21 o 3 5 0 901.81 831.77 20.52 o 4 5 0 84.58 131.11 12.26 o 5 5 0 474.54 449.67 20.23 o 6 5 0 2138.91 2306.40 102.09 o 7 5 0 28.53 168.20 82.38 o 8 5 0 1674.07 1774.07 40.56 o 9 5 0 1392.80 1419.52 34.75 o 10 5 0 3803.11 3828.10 168.87 o 11 5 0 1306.60 1261.69 77.66 o 12 5 0 1196.09 1197.37 35.66 o 13 5 0 1268.41 1192.05 56.58 o 14 5 0 2.76 13.89 29.32 o 15 5 0 2.66 -11.49 28.97 o 0 6 0 637.08 618.57 26.92 o 1 6 0 53.06 87.76 10.60 o 2 6 0 246.78 333.20 51.86 o 3 6 0 63.96 140.33 10.96 o 4 6 0 114.42 121.49 26.06 o 5 6 0 227.76 180.53 12.13 o 6 6 0 1598.99 1736.51 46.03 o 7 6 0 15.78 154.68 18.52 o 8 6 0 987.30 1059.08 28.92 o 9 6 0 299.18 387.91 21.34 o 10 6 0 33.27 72.13 18.09 o 11 6 0 21.77 92.39 36.77 o 12 6 0 805.92 810.10 41.23 o 13 6 0 46.63 -12.52 26.57 o 14 6 0 0.58 15.09 30.17 o 1 7 0 9380.31 10314.67 268.48 o 2 7 0 136.09 172.78 13.73 o 3 7 0 3374.41 3476.90 69.50 o 4 7 0 121.05 134.94 12.07 o 5 7 0 3150.63 2921.94 60.21 o 6 7 0 61.02 120.93 35.06 o 7 7 0 450.08 509.05 41.49 o 8 7 0 1084.56 955.12 75.95 o 9 7 0 4.15 25.46 28.97 o 10 7 0 4168.17 4124.04 84.70 o 11 7 0 0.78 8.87 14.49 o 12 7 0 676.45 682.00 48.52 o 13 7 0 2.55 -25.72 30.00 o 0 8 0 12913.83 14239.22 368.77 o 1 8 0 1053.48 1151.49 30.66 o 2 8 0 7654.92 8129.25 176.16 o 3 8 0 16.29 48.03 12.42 o 4 8 0 5571.46 5865.99 113.29 o 5 8 0 592.18 558.13 21.91 o 6 8 0 1068.52 1030.00 61.03 o 7 8 0 8925.24 8451.68 217.99 o 8 8 0 817.05 844.58 34.89 o 9 8 0 6674.79 6089.17 135.10 o 10 8 0 716.81 789.69 40.63 o 11 8 0 881.77 943.11 55.20 o 12 8 0 2.89 6.00 32.23 o 13 8 0 2784.60 2653.09 97.89 o 1 9 0 14667.97 15494.88 283.57 o 2 9 0 14.95 60.20 14.23 o 3 9 0 2878.03 2536.88 85.81 o 4 9 0 2846.43 2926.48 63.02 o 5 9 0 5587.29 5850.94 114.54 o 6 9 0 11251.96 11113.20 207.37 o 7 9 0 3221.47 3431.09 72.68 o 8 9 0 4210.28 3969.73 82.26 o 9 9 0 2072.74 1814.46 47.97 o 10 9 0 2865.27 2971.32 68.15 o 11 9 0 4.26 3.09 33.43 o 12 9 0 4617.69 4685.89 148.13 o 0 10 0 14897.20 14362.66 373.06 o 1 10 0 3246.49 3560.07 74.74 o 2 10 0 5263.58 5379.64 117.10 o 3 10 0 3109.63 3057.87 228.88 o 4 10 0 10608.89 11014.53 206.85 o 5 10 0 5848.31 5539.32 110.26 o 6 10 0 4611.48 4494.13 214.99 o 7 10 0 2435.60 2331.43 56.61 o 8 10 0 1597.42 1752.18 72.95 o 9 10 0 5495.85 5490.73 111.84 o 10 10 0 603.37 584.79 46.98 o 1 11 0 6093.10 6059.29 143.34 o 2 11 0 1492.18 1331.06 54.43 o 3 11 0 8815.23 8727.44 167.17 o 4 11 0 5171.67 4893.56 153.70 o 5 11 0 5996.52 5866.55 318.71 o 6 11 0 3345.17 3371.92 188.84 o 7 11 0 2388.50 2491.83 60.58 o 8 11 0 6341.85 6274.10 346.06 o 9 11 0 1039.87 930.25 61.55 o 0 12 0 8097.48 8061.27 219.79 o 1 12 0 80.20 81.65 18.87 o 2 12 0 6457.90 6577.31 344.69 o 3 12 0 549.47 511.15 27.52 o 4 12 0 4215.33 4565.65 105.61 o 5 12 0 3470.52 3668.17 81.04 o 6 12 0 2942.87 2947.94 77.15 o 7 12 0 5318.32 4983.83 310.06 o 1 13 0 4931.27 4836.02 100.38 o 2 13 0 154.66 128.73 21.77 o 3 13 0 4205.16 4392.38 109.12 o -15 1 1 33.49 21.60 27.43 o -14 1 1 135.31 148.13 35.23 o -13 1 1 241.66 378.51 34.12 o -12 1 1 2549.38 2857.37 61.21 o -11 1 1 422.20 482.26 16.52 o -10 1 1 1867.70 1838.22 66.31 o -9 1 1 18.92 162.59 79.70 o -8 1 1 6621.60 6674.46 215.25 o -7 1 1 157.41 202.88 21.51 o -6 1 1 1872.44 1616.99 33.89 o -5 1 1 813.08 1116.02 19.07 o -4 1 1 2600.92 2126.49 66.78 o -3 1 1 2443.66 2772.58 41.50 o -2 1 1 3927.81 3624.57 88.23 o -1 1 1 4361.31 5657.97 316.73 o 0 1 1 12807.72 13401.60 194.38 o 1 1 1 1060.20 812.91 26.53 o 2 1 1 5309.28 6841.43 123.21 o 3 1 1 8302.78 11224.90 339.20 o 4 1 1 8757.72 12511.89 515.87 o 5 1 1 7461.00 6845.56 230.68 o 6 1 1 67.83 101.96 9.15 o 7 1 1 2543.87 2985.31 59.22 o 8 1 1 426.78 596.61 19.92 o 9 1 1 4436.16 5012.69 97.03 o 10 1 1 1122.56 1339.83 34.06 o 11 1 1 1496.69 1639.20 101.75 o 12 1 1 360.16 458.49 22.84 o 13 1 1 30.72 61.48 16.84 o 14 1 1 383.84 434.19 31.03 o 15 1 1 10.14 35.68 20.62 o 16 1 1 253.10 309.98 30.41 o -15 2 1 788.15 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