#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/60/2206030.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_2206030_Fobs loop_ _publ_author_name 'Liu, San-Hui' 'Li, Yi-Zhi' 'Meng, Qing-Jin' _publ_section_title ; catena-Poly[[[diaqua(6-carboxypyridine-2-carboxylato-\k^3^N,O,O')samarium(III)]-\m-pyridine-2,6-dicarboxylato-\k^4^N,O,O':O''] tetrahydrate] ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1111 _journal_page_last m1113 _journal_volume 61 _journal_year 2005 _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 102.367 _cell_angle_gamma 90.000 _cell_length_a 13.9733 _cell_length_b 11.2026 _cell_length_c 12.8301 _exptl_crystal_F_000 1164.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file ob6508Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' OB6508-Sm in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 447.91 _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 2 0 0 19319.42 19757.93 137.55 o 3 0 0 1122.33 928.58 199.70 o 4 0 0 4708.18 5300.95 647.08 o 5 0 0 12577.37 11467.42 52.10 o 6 0 0 7021.74 7898.88 660.79 o 7 0 0 4356.54 4551.43 213.95 o 8 0 0 15355.46 14282.71 1659.06 o 9 0 0 13196.83 14431.59 648.00 o 10 0 0 3542.27 3873.43 179.79 o 11 0 0 11556.10 11278.23 230.32 o 12 0 0 46.36 47.07 169.54 o 13 0 0 9829.13 9761.98 580.82 o 14 0 0 602.94 659.42 44.78 o 15 0 0 2059.39 2111.70 57.58 o 16 0 0 1012.49 1084.41 651.19 o 1 1 0 76636.28 71128.24 394.77 o 2 1 0 782.53 892.58 150.69 o 3 1 0 75340.60 69683.98 198.82 o 4 1 0 3859.40 4026.85 413.19 o 5 1 0 30249.97 28368.92 686.95 o 6 1 0 18176.52 18232.75 299.41 o 7 1 0 3817.50 3869.90 94.90 o 8 1 0 16616.24 16455.38 433.74 o 9 1 0 7320.53 7337.60 224.19 o 10 1 0 6022.97 5681.66 243.28 o 11 1 0 1265.46 1382.61 169.62 o 12 1 0 7301.25 7189.04 212.76 o 13 1 0 592.43 651.55 151.97 o 14 1 0 4073.43 4221.77 194.67 o 15 1 0 134.13 403.41 239.98 o 16 1 0 1649.58 2590.03 332.61 o 0 2 0 18316.85 17688.18 239.72 o 1 2 0 4086.58 3866.85 251.19 o 2 2 0 44215.40 42698.51 195.12 o 3 2 0 28259.45 26581.22 702.10 o 4 2 0 32802.25 31448.49 962.00 o 5 2 0 8524.33 8401.48 240.28 o 6 2 0 29415.57 28892.58 190.69 o 7 2 0 3745.31 3702.19 318.12 o 8 2 0 6588.14 6916.65 214.87 o 9 2 0 11087.79 9887.28 198.06 o 10 2 0 291.63 415.05 241.51 o 11 2 0 6146.79 5794.07 120.96 o 12 2 0 23.11 85.26 258.70 o 13 2 0 4472.07 4144.29 209.98 o 14 2 0 250.38 389.74 76.25 o 15 2 0 1809.38 2743.05 375.13 o 16 2 0 279.52 371.85 156.96 o 1 3 0 20398.30 19308.01 176.56 o 2 3 0 4498.48 4626.69 115.73 o 3 3 0 6716.17 6900.47 112.45 o 4 3 0 7692.63 7265.25 93.99 o 5 3 0 42995.82 39835.88 633.96 o 6 3 0 12756.19 12243.06 219.80 o 7 3 0 5020.27 5060.36 175.84 o 8 3 0 3668.82 3464.99 149.14 o 9 3 0 1120.76 1130.24 214.96 o 10 3 0 3477.33 3921.15 223.13 o 11 3 0 1342.25 1434.04 253.36 o 12 3 0 2630.05 2608.69 104.02 o 13 3 0 2.13 14.35 59.60 o 14 3 0 3274.83 3222.03 133.21 o 15 3 0 74.82 109.83 86.86 o 16 3 0 1896.89 2371.37 183.48 o 0 4 0 2452.27 2693.44 141.89 o 1 4 0 989.18 1130.46 120.63 o 2 4 0 6091.24 5527.45 84.59 o 3 4 0 3613.33 3111.59 149.00 o 4 4 0 2787.26 2726.99 170.91 o 5 4 0 1360.32 1233.50 30.51 o 6 4 0 649.89 670.39 186.64 o 7 4 0 10436.89 9527.51 181.16 o 8 4 0 1361.17 1603.15 109.53 o 9 4 0 1296.93 1753.98 111.42 o 10 4 0 3730.58 3499.86 208.52 o 11 4 0 3050.33 3284.26 109.22 o 12 4 0 906.41 953.91 335.65 o 13 4 0 968.27 1608.44 241.45 o 14 4 0 6.82 35.72 104.94 o 15 4 0 724.10 1159.34 287.21 o 16 4 0 1.27 40.41 77.02 o 1 5 0 26.50 21.88 39.55 o 2 5 0 90.63 125.07 43.40 o 3 5 0 890.72 919.72 64.59 o 4 5 0 8.07 23.34 23.67 o 5 5 0 403.50 529.51 63.67 o 6 5 0 2150.12 2538.12 117.80 o 7 5 0 71.14 77.79 128.70 o 8 5 0 2044.40 1842.34 141.19 o 9 5 0 2390.46 2482.66 265.02 o 10 5 0 1579.03 1551.77 443.27 o 11 5 0 1246.76 1316.70 102.67 o 12 5 0 494.47 634.57 404.87 o 13 5 0 566.64 848.52 404.20 o 14 5 0 3.57 44.66 216.86 o 15 5 0 16.39 24.69 66.24 o 0 6 0 416.91 637.95 363.20 o 1 6 0 40.96 116.88 162.70 o 2 6 0 230.04 314.69 112.03 o 3 6 0 161.55 174.27 76.01 o 4 6 0 139.52 238.23 44.83 o 5 6 0 183.85 415.64 280.32 o 6 6 0 1470.52 1441.71 132.92 o 7 6 0 3.03 24.75 149.81 o 8 6 0 1032.16 907.36 143.49 o 9 6 0 531.44 717.37 168.89 o 10 6 0 133.12 153.54 432.81 o 11 6 0 1.54 5.39 20.20 o 12 6 0 393.35 451.60 91.09 o 13 6 0 13.83 291.84 199.95 o 14 6 0 13.30 168.69 131.91 o 15 6 0 26.02 48.32 376.82 o 1 7 0 8139.15 7543.18 98.16 o 2 7 0 166.28 152.30 53.63 o 3 7 0 2758.63 2999.86 156.19 o 4 7 0 173.81 381.12 305.69 o 5 7 0 2266.27 2888.63 216.59 o 6 7 0 88.19 120.85 254.91 o 7 7 0 829.15 906.31 187.75 o 8 7 0 220.13 349.98 221.59 o 9 7 0 37.51 56.03 161.08 o 10 7 0 2147.16 2706.93 155.03 o 11 7 0 4.90 48.93 139.85 o 12 7 0 497.64 488.90 39.65 o 13 7 0 0.28 17.13 60.88 o 14 7 0 157.34 304.25 155.49 o 0 8 0 10278.31 10295.75 404.91 o 1 8 0 1121.08 1148.48 121.77 o 2 8 0 5944.37 5603.25 122.75 o 3 8 0 8.08 30.21 31.86 o 4 8 0 4799.89 4763.26 224.15 o 5 8 0 137.63 390.46 205.67 o 6 8 0 987.19 1032.53 65.81 o 7 8 0 5302.01 5065.15 247.54 o 8 8 0 694.27 643.28 67.70 o 9 8 0 3063.45 2827.28 202.67 o 10 8 0 705.09 787.03 110.75 o 11 8 0 307.52 576.37 247.56 o 12 8 0 1.12 76.58 223.00 o 13 8 0 1449.19 1449.03 468.40 o 1 9 0 9885.77 11032.60 208.87 o 2 9 0 71.55 96.91 160.52 o 3 9 0 2104.19 2071.80 292.11 o 4 9 0 1506.74 2330.57 198.81 o 5 9 0 3715.26 3773.01 199.05 o 6 9 0 6932.17 6945.01 166.71 o 7 9 0 1828.94 2140.95 295.67 o 8 9 0 2901.52 3221.45 187.27 o 9 9 0 1547.13 1795.57 255.77 o 10 9 0 988.83 1830.95 262.02 o 11 9 0 192.71 287.39 309.90 o 12 9 0 2216.83 2454.60 265.31 o 0 10 0 12749.60 12759.11 626.06 o 1 10 0 2345.01 2463.17 94.14 o 2 10 0 2983.19 2865.25 135.09 o 3 10 0 1031.99 1396.61 228.26 o 4 10 0 6011.02 5746.95 184.93 o 5 10 0 3078.14 3324.05 207.31 o 6 10 0 2534.35 2739.71 200.48 o 7 10 0 1342.13 1410.92 154.34 o 8 10 0 799.44 1481.17 326.42 o 9 10 0 2537.45 2592.38 185.76 o 10 10 0 333.97 497.34 168.29 o 11 10 0 1902.20 2037.00 249.75 o 1 11 0 2609.58 3389.93 203.64 o 2 11 0 663.48 752.24 112.79 o 3 11 0 5115.54 4912.48 160.09 o 4 11 0 3057.94 2659.32 164.06 o 5 11 0 4123.60 4159.37 116.38 o 6 11 0 1885.95 2053.39 73.79 o 7 11 0 978.21 1154.26 114.31 o 8 11 0 2851.50 3204.31 279.87 o 9 11 0 516.86 517.58 100.33 o 10 11 0 1331.11 2433.41 563.00 o 0 12 0 3421.70 3400.86 185.30 o 1 12 0 60.66 132.04 106.83 o 2 12 0 2460.19 2968.00 244.96 o 3 12 0 469.87 698.43 187.06 o 4 12 0 2067.94 1967.83 306.71 o 5 12 0 2267.44 2471.69 143.22 o 6 12 0 1227.29 1710.58 249.51 o 7 12 0 2201.90 2691.91 186.94 o 8 12 0 978.21 1226.97 160.99 o 1 13 0 2128.75 2294.63 198.34 o 2 13 0 77.96 141.02 271.24 o 3 13 0 1379.71 1589.50 129.76 o 4 13 0 9.76 91.70 108.86 o 5 13 0 1717.74 2043.80 205.70 o -16 1 1 46.82 274.12 225.37 o -15 1 1 19.11 189.71 188.57 o -14 1 1 6.31 92.86 215.17 o -13 1 1 58.86 226.13 261.09 o -12 1 1 2059.34 2385.18 197.47 o -11 1 1 146.75 297.94 248.43 o -10 1 1 1488.77 1516.56 50.90 o -9 1 1 21.27 32.12 121.26 o -8 1 1 5944.30 5510.03 51.91 o -7 1 1 34.10 73.79 41.43 o -6 1 1 2110.47 2113.33 200.99 o -5 1 1 1332.51 1239.59 154.16 o -4 1 1 2213.98 1920.89 96.08 o -3 1 1 2404.35 2668.11 196.92 o -2 1 1 3428.46 3825.42 198.91 o -1 1 1 4037.03 4031.98 176.80 o 0 1 1 11912.86 11678.09 412.19 o 1 1 1 938.40 1131.90 223.96 o 2 1 1 4962.02 5212.83 189.55 o 3 1 1 8403.72 8212.58 251.34 o 4 1 1 8590.33 8187.94 226.67 o 5 1 1 7052.50 6681.93 403.06 o 6 1 1 0.36 119.22 105.94 o 7 1 1 1975.52 1942.22 68.92 o 8 1 1 267.05 337.63 65.06 o 9 1 1 3332.82 3620.29 244.60 o 10 1 1 709.31 820.57 136.82 o 11 1 1 973.12 1045.44 235.55 o 12 1 1 153.55 214.12 103.96 o 13 1 1 8.63 27.17 195.24 o 14 1 1 109.88 254.01 91.28 o 15 1 1 0.52 79.55 305.93 o 16 1 1 79.81 199.52 86.60 o -16 2 1 527.16 483.88 55.48 o -15 2 1 410.96 373.61 53.69 o -14 2 1 146.21 123.47 79.29 o -13 2 1 784.13 928.45 306.56 o -12 2 1 1388.75 1409.56 71.68 o -11 2 1 4076.58 4376.04 188.64 o -10 2 1 208.79 355.77 137.22 o -9 2 1 7123.95 6897.07 263.43 o -8 2 1 674.63 742.72 105.04 o -7 2 1 4428.85 4371.34 115.96 o -6 2 1 1460.71 1277.28 89.78 o -5 2 1 9005.98 9049.46 205.55 o -4 2 1 4715.37 4610.50 109.05 o -3 2 1 47093.22 43144.06 709.66 o -2 2 1 5813.80 5556.57 131.25 o -1 2 1 8145.88 7931.44 79.53 o 0 2 1 7302.74 7845.16 179.29 o 1 2 1 2180.53 1894.51 97.57 o 2 2 1 11895.84 10405.86 152.52 o 3 2 1 14670.01 14583.49 82.09 o 4 2 1 250.88 186.63 27.81 o 5 2 1 2827.00 2848.19 142.76 o 6 2 1 490.99 519.41 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