#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/80/2228029.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_2228029_Fobs loop_ _publ_author_name 'Kang, Sung Kwon' _publ_section_title ; catena-Poly[sodium [[tris(3-methylpyridine-2-carboxylato)europate(III)]-\m-3-methylpyridine-2-carboxylato] trihydrate] ; _journal_coeditor_code TK2695 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1092 _journal_page_last m1093 _journal_volume 66 _journal_year 2010 _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 96.585 _cell_angle_gamma 90.000 _cell_length_a 11.7209 _cell_length_b 12.6151 _cell_length_c 21.1331 _exptl_crystal_F_000 1552.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file tk2695Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Na[Eu(3-MePic)4]3H2O in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 414.74 _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 32327.70 33302.94 4095.53 o 4 0 0 46240.45 45514.21 5593.82 o 6 0 0 13593.54 13810.08 1706.38 o 8 0 0 3280.28 3330.09 508.51 o 10 0 0 3025.71 2866.82 488.91 o 12 0 0 708.51 321.49 200.72 o 14 0 0 6.68 -297.63 321.53 o 1 1 0 2.53 -15.02 15.02 o 2 1 0 9831.88 10271.98 896.54 o 3 1 0 53837.66 54832.44 4764.72 o 4 1 0 329.71 242.31 98.56 o 5 1 0 8531.52 8959.69 785.93 o 6 1 0 11956.81 11569.89 1013.37 o 7 1 0 1105.70 1089.52 119.38 o 8 1 0 4355.98 4880.91 433.53 o 9 1 0 1344.11 1354.90 147.25 o 10 1 0 8702.97 9367.48 1011.69 o 11 1 0 373.90 157.41 127.46 o 12 1 0 6769.21 7453.74 824.84 o 13 1 0 107.94 -39.11 140.13 o 14 1 0 4183.61 4159.09 504.62 o 0 2 0 81802.27 85955.28 10556.90 o 1 2 0 1953.09 2249.67 202.92 o 2 2 0 12194.29 11446.62 999.27 o 3 2 0 48373.00 48764.35 4237.68 o 4 2 0 10332.66 9142.20 802.08 o 5 2 0 6422.33 6578.42 578.32 o 6 2 0 24090.64 23803.52 2076.73 o 7 2 0 6397.20 6780.06 603.84 o 8 2 0 14036.08 13936.98 1226.00 o 9 2 0 2385.23 2678.54 283.78 o 10 2 0 772.04 670.80 136.21 o 11 2 0 526.82 241.13 158.16 o 12 2 0 1502.20 1224.83 208.63 o 13 2 0 12.61 -55.47 146.54 o 1 3 0 10018.35 9791.48 933.53 o 2 3 0 15057.40 15031.59 1310.48 o 3 3 0 295.60 245.06 45.91 o 4 3 0 4557.92 4447.87 395.07 o 5 3 0 416.21 333.66 57.23 o 6 3 0 4938.48 5091.68 455.25 o 7 3 0 520.70 396.25 73.10 o 8 3 0 4294.34 5151.65 460.57 o 9 3 0 6991.50 7027.70 619.74 o 10 3 0 3451.68 2474.26 361.40 o 11 3 0 2415.75 2054.02 273.70 o 12 3 0 4899.95 5192.07 595.60 o 13 3 0 301.63 10.82 156.16 o 0 4 0 4279.19 3860.32 485.25 o 1 4 0 40529.12 40275.02 3204.14 o 2 4 0 17140.68 16471.92 1435.37 o 3 4 0 31268.54 30481.46 2650.06 o 4 4 0 13483.65 12623.50 1099.43 o 5 4 0 4562.12 5012.20 448.89 o 6 4 0 3962.38 3654.64 332.58 o 7 4 0 5657.04 6221.99 553.88 o 8 4 0 5229.56 5681.14 513.83 o 9 4 0 5091.36 5559.27 492.02 o 10 4 0 47.34 -45.41 179.18 o 11 4 0 1064.51 872.27 215.80 o 12 4 0 24.35 303.16 210.84 o 13 4 0 127.53 -90.06 166.40 o 1 5 0 1810.40 1929.46 164.37 o 2 5 0 5490.48 5683.67 549.75 o 3 5 0 3592.13 3454.39 313.88 o 4 5 0 257.53 196.53 50.64 o 5 5 0 11754.91 11981.87 1051.13 o 6 5 0 2616.89 2887.54 273.37 o 7 5 0 7936.61 7954.84 700.88 o 8 5 0 6850.56 7098.46 634.27 o 9 5 0 8395.07 9630.89 854.56 o 10 5 0 791.33 500.69 140.72 o 11 5 0 4908.31 5031.04 600.43 o 12 5 0 810.35 793.23 207.36 o 13 5 0 2454.55 2632.94 495.10 o 0 6 0 4975.97 4873.75 615.10 o 1 6 0 21421.55 20859.29 1820.04 o 2 6 0 518.01 482.51 61.23 o 3 6 0 12425.58 12111.09 1060.47 o 4 6 0 1621.68 1580.28 172.21 o 5 6 0 24027.12 23593.33 2059.88 o 6 6 0 1022.76 953.62 117.58 o 7 6 0 4484.33 5542.79 498.25 o 8 6 0 3402.39 3538.92 327.99 o 9 6 0 4334.35 5581.72 513.47 o 10 6 0 6.98 -118.28 118.28 o 11 6 0 72.65 23.26 483.00 o 12 6 0 189.73 -186.98 186.98 o 1 7 0 1262.80 1105.19 117.66 o 2 7 0 1846.86 2378.15 202.77 o 3 7 0 1712.79 1660.97 148.44 o 4 7 0 462.54 358.97 69.61 o 5 7 0 1112.71 971.81 115.30 o 6 7 0 353.18 259.67 70.95 o 7 7 0 5272.85 6025.82 538.98 o 8 7 0 4.15 -16.25 73.05 o 9 7 0 4387.92 5936.49 660.72 o 10 7 0 43.46 -178.27 178.27 o 11 7 0 4005.07 4875.82 817.40 o 12 7 0 0.19 -221.02 312.10 o 0 8 0 12.92 -71.76 71.90 o 1 8 0 19887.48 20166.43 1758.42 o 2 8 0 1775.85 1775.82 175.63 o 3 8 0 24933.85 24716.44 1968.70 o 4 8 0 34.09 43.99 48.46 o 5 8 0 5462.68 6099.98 547.82 o 6 8 0 92.10 58.46 76.84 o 7 8 0 7786.00 8394.53 831.08 o 8 8 0 144.73 297.73 116.92 o 9 8 0 1536.67 1787.48 374.79 o 10 8 0 445.29 608.36 325.03 o 11 8 0 1370.49 1418.68 360.89 o 12 8 0 3.67 147.02 236.10 o 1 9 0 292.21 179.51 61.09 o 2 9 0 1146.01 1322.77 143.02 o 3 9 0 1279.55 1214.55 133.15 o 4 9 0 133.21 86.87 82.28 o 5 9 0 1236.07 1073.24 140.08 o 6 9 0 538.89 624.56 131.09 o 7 9 0 6869.99 7845.23 873.80 o 8 9 0 477.67 505.54 137.67 o 9 9 0 4142.92 4678.86 537.11 o 10 9 0 1620.54 1140.00 306.82 o 11 9 0 1919.01 2074.18 441.13 o 0 10 0 1564.67 1676.27 247.38 o 1 10 0 9366.88 8494.59 753.45 o 2 10 0 2618.91 2471.08 268.68 o 3 10 0 9840.91 9064.79 987.29 o 4 10 0 6226.81 5636.76 559.84 o 5 10 0 6470.43 6449.74 563.82 o 6 10 0 6535.21 8090.68 903.74 o 7 10 0 2534.65 2633.45 331.90 o 8 10 0 1802.93 2237.46 307.51 o 9 10 0 722.71 475.87 158.19 o 10 10 0 861.04 1222.78 338.55 o 1 11 0 216.93 143.59 97.10 o 2 11 0 635.51 405.29 98.36 o 3 11 0 2498.05 2714.05 496.57 o 4 11 0 894.05 977.66 148.30 o 5 11 0 928.35 1089.59 179.12 o 6 11 0 2646.52 2737.15 550.46 o 7 11 0 2006.89 2389.00 313.33 o 8 11 0 3168.43 3453.92 426.73 o 9 11 0 1242.70 1017.92 210.73 o 0 12 0 11568.36 9762.14 1541.79 o 1 12 0 407.29 572.19 142.61 o 2 12 0 9347.23 9757.14 1057.64 o 3 12 0 660.28 701.89 130.42 o 4 12 0 5928.90 5758.04 731.85 o 5 12 0 734.64 888.22 175.29 o 6 12 0 4006.88 4302.66 566.36 o 7 12 0 415.07 209.86 137.38 o 8 12 0 1274.69 1328.71 386.72 o 1 13 0 7.18 -25.37 126.93 o 2 13 0 73.40 -0.84 140.53 o 3 13 0 427.67 369.56 167.58 o 4 13 0 321.71 380.07 166.10 o 5 13 0 97.32 -65.26 140.27 o 6 13 0 1516.09 1577.63 250.45 o 7 13 0 246.11 377.62 161.97 o 0 14 0 2735.63 3075.69 558.65 o 1 14 0 341.41 229.69 162.61 o 2 14 0 6176.17 6982.01 1616.74 o 3 14 0 36.61 26.20 161.82 o 4 14 0 2730.15 2570.99 604.60 o 5 14 0 13.71 -71.55 159.55 o 1 15 0 1.75 -153.48 234.89 o 2 15 0 787.14 645.88 226.00 o -13 0 1 116.57 -0.55 208.45 o -11 0 1 2519.40 2226.25 683.01 o -9 0 1 290.99 259.69 101.63 o -7 0 1 13150.35 11896.29 1463.09 o -5 0 1 30237.75 30400.56 3743.67 o -3 0 1 100204.36 98423.85 12088.79 o -1 0 1 172007.63 164578.75 20200.58 o 1 0 1 147638.14 150909.59 22472.78 o 3 0 1 23841.05 23143.79 2840.94 o 5 0 1 11696.29 11220.72 1391.24 o 7 0 1 6494.40 6276.68 788.99 o 9 0 1 1084.10 889.59 160.81 o 11 0 1 2978.25 2699.53 477.88 o 13 0 1 148.09 68.11 338.71 o -14 1 1 17.60 -159.46 159.46 o -13 1 1 2886.60 2230.85 305.18 o -12 1 1 217.71 94.71 128.61 o -11 1 1 5613.34 5816.77 655.19 o -10 1 1 1753.46 1822.72 191.36 o -9 1 1 3261.63 3752.11 376.33 o -8 1 1 214.37 293.27 71.55 o -7 1 1 2465.29 2695.13 248.83 o -6 1 1 2001.91 1777.94 175.31 o -5 1 1 5364.69 5066.18 448.28 o -4 1 1 3653.98 3829.90 373.50 o -3 1 1 51.75 -11.85 36.88 o -2 1 1 231.29 224.11 37.40 o -1 1 1 2053.56 1999.05 176.89 o 0 1 1 0.01 -21.07 24.95 o 1 1 1 3487.55 3243.13 293.13 o 2 1 1 8768.37 8699.54 760.27 o 3 1 1 17005.15 16730.24 1458.55 o 4 1 1 42701.41 44007.46 3827.26 o 5 1 1 30110.66 30699.79 2674.87 o 6 1 1 599.06 663.60 84.94 o 7 1 1 11732.27 11792.76 1035.40 o 8 1 1 773.03 698.26 119.38 o 9 1 1 5291.41 5812.01 518.85 o 10 1 1 1119.09 787.67 146.86 o 11 1 1 7642.22 9156.69 996.24 o 12 1 1 45.62 173.71 141.06 o 13 1 1 4732.61 5011.09 577.04 o 14 1 1 213.90 368.64 184.32 o -14 2 1 178.21 -190.72 190.72 o -13 2 1 236.46 186.64 148.49 o -12 2 1 22.39 -122.56 122.56 o -11 2 1 2811.23 2843.79 343.10 o -10 2 1 1740.72 1874.13 358.79 o -9 2 1 4410.45 4710.26 531.82 o -8 2 1 4603.27 5064.64 458.35 o -7 2 1 6431.30 6931.68 611.68 o -6 2 1 6756.74 6897.49 607.30 o -5 2 1 36357.15 35997.95 3130.60 o -4 2 1 4484.43 4131.76 367.45 o -3 2 1 1059.54 918.56 95.58 o -2 2 1 3815.16 3409.41 303.77 o -1 2 1 26234.95 27277.94 2370.37 o 0 2 1 13044.61 12929.96 1035.76 o 1 2 1 8702.52 9024.68 788.29 o 2 2 1 29074.06 30621.54 2658.37 o 3 2 1 8786.98 7584.24 664.62 o 4 2 1 11602.16 11330.77 991.37 o 5 2 1 25923.24 25068.29 2182.95 o 6 2 1 2961.66 2886.76 262.08 o 7 2 1 7739.77 7801.19 687.65 o 8 2 1 1901.72 2447.40 231.25 o 9 2 1 2398.66 2572.00 244.27 o 10 2 1 1454.78 1557.73 216.72 o 11 2 1 953.83 748.21 157.48 o 12 2 1 4.06 30.20 131.75 o 13 2 1 188.80 173.75 158.64 o -13 3 1 2316.10 2161.12 341.92 o -12 3 1 1022.74 1027.83 315.42 o -11 3 1 5087.43 4407.32 576.38 o -10 3 1 6240.14 7257.61 717.63 o -9 3 1 2591.25 2996.26 288.50 o -8 3 1 456.06 347.17 79.12 o -7 3 1 7068.29 7643.53 678.74 o -6 3 1 502.79 658.86 84.48 o -5 3 1 6694.40 6792.61 600.43 o -4 3 1 2166.92 2561.91 234.20 o -3 3 1 5374.37 4897.99 433.14 o -2 3 1 902.58 1051.69 109.63 o -1 3 1 43.27 -17.95 22.71 o 0 3 1 1574.37 2016.09 180.39 o 1 3 1 7488.60 7769.98 750.72 o 2 3 1 68.08 65.51 39.84 o 3 3 1 11687.62 11247.72 982.08 o 4 3 1 24926.85 24994.35 2176.16 o 5 3 1 3252.33 3725.22 327.82 o 6 3 1 1968.56 2054.00 197.64 o 7 3 1 3920.54 4336.87 394.43 o 8 3 1 2601.62 2871.04 269.98 o 9 3 1 3234.27 3057.21 287.08 o 10 3 1 6597.59 6714.85 734.35 o 11 3 1 4641.62 4800.83 538.37 o 12 3 1 687.34 319.63 153.99 o 13 3 1 2571.66 2313.06 314.69 o -13 4 1 10.11 7.72 167.09 o -12 4 1 5.31 -139.75 139.75 o -11 4 1 223.30 139.26 185.18 o -10 4 1 2854.11 3033.81 294.07 o -9 4 1 2545.36 2731.27 264.39 o -8 4 1 4985.42 5705.57 512.13 o -7 4 1 2212.41 2508.37 241.93 o -6 4 1 4871.55 5374.74 471.30 o -5 4 1 3254.47 3340.10 304.38 o -4 4 1 7710.95 6985.08 614.26 o -3 4 1 27654.61 26775.59 2330.87 o -2 4 1 7736.34 6932.64 608.80 o -1 4 1 1629.58 1456.27 136.37 o 0 4 1 44475.04 41931.15 3641.15 o 1 4 1 16101.66 16537.96 1316.31 o 2 4 1 44410.29 43448.20 3765.97 o 3 4 1 21005.17 19624.84 1708.45 o 4 4 1 41654.20 40413.82 3516.48 o 5 4 1 189.49 257.97 56.41 o 6 4 1 130.47 74.24 49.33 o 7 4 1 10135.77 9485.33 838.01 o 8 4 1 7858.24 8634.46 762.53 o 9 4 1 21.58 -76.91 76.91 o 10 4 1 2440.65 2024.73 269.49 o 11 4 1 233.75 -33.34 116.65 o 12 4 1 3.10 -55.50 135.71 o 13 4 1 6.98 -149.43 149.43 o -13 5 1 327.74 241.12 296.17 o -12 5 1 2852.26 1973.37 572.66 o -11 5 1 2754.96 2226.00 335.90 o -10 5 1 12173.99 12598.71 1214.36 o -9 5 1 3258.27 3677.64 345.79 o -8 5 1 7246.15 8129.98 722.75 o -7 5 1 5225.27 6606.20 581.90 o -6 5 1 4400.02 4444.63 400.93 o -5 5 1 1857.93 1725.01 168.42 o -4 5 1 2832.04 2932.05 270.48 o -3 5 1 418.82 403.17 67.01 o -2 5 1 8290.76 8326.84 670.66 o -1 5 1 9028.98 8997.69 787.66 o 0 5 1 440.64 373.46 55.75 o 1 5 1 6.23 -29.78 29.78 o 2 5 1 4917.48 5103.28 452.15 o 3 5 1 273.40 154.53 50.13 o 4 5 1 7199.99 6818.51 660.02 o 5 5 1 245.53 273.71 60.45 o 6 5 1 8895.59 8579.78 759.37 o 7 5 1 700.27 506.41 123.62 o 8 5 1 1078.39 1102.62 134.33 o 9 5 1 2665.34 3030.64 407.42 o 10 5 1 9481.39 10532.50 1147.95 o 11 5 1 1417.27 1281.57 209.58 o 12 5 1 2984.56 2408.62 361.93 o 13 5 1 251.75 198.80 217.81 o -13 6 1 18.04 -39.35 260.39 o -12 6 1 211.92 184.00 217.17 o -11 6 1 364.47 145.45 192.23 o -10 6 1 337.73 433.55 135.17 o -9 6 1 678.08 477.07 105.47 o -8 6 1 10533.85 10599.82 932.56 o -7 6 1 243.12 227.85 76.23 o -6 6 1 8859.79 8749.93 776.07 o -5 6 1 171.83 107.78 71.81 o -4 6 1 33672.44 32948.95 2864.44 o -3 6 1 166.27 131.02 55.81 o -2 6 1 42623.82 43165.14 3430.12 o -1 6 1 1364.16 1624.52 160.96 o 0 6 1 12820.42 11947.81 1047.38 o 1 6 1 1643.12 1870.20 163.07 o 2 6 1 24853.53 23229.82 1850.91 o 3 6 1 5734.41 6280.21 555.76 o 4 6 1 18592.93 18333.18 1751.74 o 5 6 1 60.50 161.94 81.21 o 6 6 1 5989.78 6904.96 614.99 o 7 6 1 1698.32 2019.36 203.77 o 8 6 1 4880.46 5367.55 492.96 o 9 6 1 187.94 129.18 87.78 o 10 6 1 967.80 753.62 280.88 o 11 6 1 401.61 446.05 297.26 o 12 6 1 3.36 -57.55 206.68 o -12 7 1 3016.93 4170.28 731.60 o -11 7 1 51.67 151.62 211.66 o -10 7 1 4412.45 5477.20 609.25 o -9 7 1 5.30 -99.31 99.31 o -8 7 1 5174.20 5297.75 533.89 o -7 7 1 2090.95 2264.69 226.68 o -6 7 1 2710.13 2843.29 273.02 o -5 7 1 71.36 44.04 55.23 o -4 7 1 905.59 755.39 103.34 o -3 7 1 222.79 102.59 59.75 o -2 7 1 1809.13 1767.96 174.01 o -1 7 1 266.92 262.36 56.32 o 0 7 1 240.58 302.35 58.13 o 1 7 1 271.82 274.55 63.10 o 2 7 1 1808.48 1830.35 162.39 o 3 7 1 0.12 -54.89 54.89 o 4 7 1 502.82 328.84 74.00 o 5 7 1 1.44 69.62 56.96 o 6 7 1 3654.79 4414.28 400.51 o 7 7 1 289.87 133.25 98.60 o 8 7 1 2144.81 2683.57 263.75 o 9 7 1 105.12 63.39 102.92 o 10 7 1 7051.68 8430.45 1333.64 o 11 7 1 73.32 -182.38 182.38 o 12 7 1 4674.81 4863.94 1423.89 o -12 8 1 208.77 -244.38 244.38 o -11 8 1 172.83 -396.68 396.68 o -10 8 1 3641.21 4682.07 549.65 o -9 8 1 831.25 861.19 164.83 o -8 8 1 4239.62 4984.70 571.91 o -7 8 1 146.31 90.83 97.24 o -6 8 1 3526.35 3743.59 382.76 o -5 8 1 978.29 920.94 157.54 o -4 8 1 12871.31 12478.58 1076.38 o -3 8 1 659.02 555.11 104.45 o -2 8 1 23770.43 24034.34 2094.82 o -1 8 1 260.83 182.60 69.04 o 0 8 1 28025.42 28306.78 2467.52 o 1 8 1 4029.33 4579.28 416.79 o 2 8 1 11668.93 11764.92 1028.30 o 3 8 1 381.01 292.98 57.53 o 4 8 1 14237.42 13456.39 1290.76 o 5 8 1 512.69 550.45 91.03 o 6 8 1 5049.31 5872.93 532.75 o 7 8 1 259.50 197.29 91.10 o 8 8 1 1812.36 1923.71 232.48 o 9 8 1 576.06 756.40 150.14 o 10 8 1 3310.47 3470.08 603.69 o 11 8 1 589.89 898.73 293.80 o -11 9 1 1179.09 1550.17 379.55 o -10 9 1 2206.98 2695.48 348.97 o -9 9 1 477.46 297.53 138.74 o -8 9 1 5971.70 6318.74 706.78 o -7 9 1 1912.59 2196.94 289.08 o -6 9 1 4302.21 4458.67 515.60 o -5 9 1 347.91 435.75 104.42 o -4 9 1 1771.89 1865.35 205.42 o -3 9 1 1191.86 1331.83 180.62 o -2 9 1 731.73 670.64 95.69 o -1 9 1 823.91 847.94 104.49 o 0 9 1 554.79 439.18 77.83 o 1 9 1 282.27 329.93 132.41 o 2 9 1 3937.48 4258.82 388.44 o 3 9 1 58.01 100.63 61.42 o 4 9 1 1022.57 878.98 99.35 o 5 9 1 344.69 315.91 265.78 o 6 9 1 1929.99 1708.09 204.76 o 7 9 1 1375.99 1501.18 192.00 o 8 9 1 6899.43 8330.33 916.94 o 9 9 1 959.51 679.78 274.44 o 10 9 1 3834.02 3489.84 628.29 o 11 9 1 348.20 456.65 253.58 o -10 10 1 1452.56 1229.33 328.27 o -9 10 1 966.34 1001.51 241.88 o -8 10 1 2365.76 2538.60 327.42 o -7 10 1 5051.74 5500.02 631.62 o -6 10 1 3790.85 4034.46 474.61 o -5 10 1 10670.47 10262.57 901.98 o -4 10 1 10075.65 9976.94 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