#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212021.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_2212021_Fobs loop_ _publ_author_name 'Liu, Ying-Hong' 'Li, Su-Zhi' _publ_section_title ; Poly[potassium aquadi-\m-oxalato-neodymium(III) dihydrate] ; _journal_coeditor_code BI2114 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m312 _journal_page_last m313 _journal_volume 63 _journal_year 2007 _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 99.286 _cell_angle_gamma 90.000 _cell_length_a 23.0850 _cell_length_b 7.4913 _cell_length_c 12.9410 _exptl_crystal_F_000 1576.00 _reflns_d_resolution_high 0.8331 _[local]_cod_data_source_file bi2114Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bi2114 in space group C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 560.79 _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 6 0 0 26245.61 26177.82 1162.07 o 8 0 0 17807.08 17220.38 812.03 o 10 0 0 80948.02 83720.84 3598.45 o 12 0 0 3006.54 2661.78 237.88 o 14 0 0 19084.39 20521.22 1020.67 o 16 0 0 5484.00 6861.72 460.60 o 18 0 0 44093.00 45772.26 2127.40 o 20 0 0 814.84 874.75 350.27 o 22 0 0 67997.61 66744.27 4160.30 o 24 0 0 398.35 729.89 419.15 o 26 0 0 21585.84 21996.56 1766.17 o 3 1 0 149901.38 158361.86 4624.60 o 5 1 0 38158.79 38865.67 1179.55 o 7 1 0 306504.28 297915.47 10000.93 o 9 1 0 7491.32 8223.70 719.02 o 11 1 0 140721.61 134872.77 4612.45 o 13 1 0 3123.71 3306.53 225.76 o 15 1 0 47562.11 51339.01 1861.39 o 17 1 0 8936.44 8974.08 403.74 o 19 1 0 9836.00 11152.43 672.05 o 21 1 0 35730.46 37109.06 1758.93 o 23 1 0 7767.27 8870.04 651.63 o 25 1 0 26804.25 27725.21 1458.27 o 27 1 0 2308.39 2407.97 456.18 o 0 2 0 283880.00 277533.00 9455.10 o 2 2 0 7.52 1261.79 85.58 o 4 2 0 118506.99 113660.77 3036.60 o 6 2 0 84.27 778.25 119.62 o 8 2 0 98088.73 99221.34 2967.70 o 10 2 0 37760.15 36991.68 1350.45 o 12 2 0 21266.37 20524.61 953.03 o 14 2 0 86159.02 82991.00 2929.20 o 16 2 0 9822.46 11644.13 734.91 o 18 2 0 96107.05 92783.80 3302.42 o 20 2 0 29.74 748.53 217.10 o 22 2 0 27831.40 30136.19 1503.26 o 24 2 0 926.72 1049.43 469.03 o 26 2 0 15796.16 16694.02 1497.45 o 1 3 0 2235.83 2645.35 148.52 o 3 3 0 124862.63 127068.09 4464.20 o 5 3 0 115.79 351.26 93.58 o 7 3 0 173820.70 168367.06 4965.62 o 9 3 0 9237.06 10503.02 875.26 o 11 3 0 97921.62 87907.30 3075.60 o 13 3 0 4508.16 4720.52 364.64 o 15 3 0 62275.21 59733.54 2176.87 o 17 3 0 3329.56 3616.74 320.50 o 19 3 0 46224.21 44454.24 1719.05 o 21 3 0 12629.69 14414.80 931.73 o 23 3 0 5010.46 5850.66 1438.61 o 25 3 0 29807.24 33699.39 2484.94 o 0 4 0 99048.17 94926.56 3315.09 o 2 4 0 5269.23 5278.10 253.90 o 4 4 0 63484.70 57776.73 1795.12 o 6 4 0 5548.13 6136.04 245.77 o 8 4 0 34161.37 32779.77 964.17 o 10 4 0 39904.63 38932.76 1504.45 o 12 4 0 16802.63 16270.56 708.33 o 14 4 0 53365.39 49211.13 2284.85 o 16 4 0 10501.54 10399.11 855.91 o 18 4 0 75682.15 72527.73 3354.39 o 20 4 0 1662.30 2515.47 879.99 o 22 4 0 23841.33 23449.25 1866.72 o 24 4 0 821.60 1691.60 926.02 o 1 5 0 3420.65 3966.45 270.35 o 3 5 0 26849.16 26044.77 889.74 o 5 5 0 10623.45 11560.31 688.90 o 7 5 0 81681.36 80695.78 2549.57 o 9 5 0 599.61 2289.26 373.39 o 11 5 0 111725.24 109459.33 3935.00 o 13 5 0 596.90 2304.59 418.07 o 15 5 0 40892.32 40094.48 1989.14 o 17 5 0 12392.25 12567.20 848.99 o 19 5 0 11121.92 10347.98 781.09 o 21 5 0 15905.10 16836.62 1085.22 o 0 6 0 144345.09 132241.78 5676.23 o 2 6 0 383.97 3504.79 309.69 o 4 6 0 48838.36 43774.16 1719.32 o 6 6 0 1616.41 2999.17 348.16 o 8 6 0 10997.36 12108.23 531.70 o 10 6 0 33527.44 33559.25 1371.74 o 12 6 0 8591.63 9542.97 877.38 o 14 6 0 19301.77 20376.54 1182.97 o 16 6 0 927.42 1396.09 458.07 o 18 6 0 27123.78 28665.93 1578.41 o 20 6 0 14.69 823.63 369.25 o 1 7 0 14523.60 13630.98 1414.98 o 3 7 0 36664.00 34439.50 1403.34 o 5 7 0 2564.98 2553.20 527.57 o 7 7 0 39260.39 37867.44 1543.08 o 9 7 0 120.21 2758.02 303.60 o 11 7 0 26459.56 27888.49 1497.88 o 13 7 0 77.11 1687.84 394.72 o 15 7 0 11588.11 12855.01 1064.40 o 17 7 0 2605.69 4696.06 1660.38 o 0 8 0 34898.86 30223.57 2337.91 o 2 8 0 4.00 2182.69 462.36 o 4 8 0 27207.30 25188.31 1439.83 o 6 8 0 688.73 885.03 440.16 o 8 8 0 13473.53 15696.03 1519.07 o 10 8 0 5479.00 6562.33 753.36 o 12 8 0 3507.35 4285.36 1324.47 o -27 1 1 0.50 514.93 578.54 o -25 1 1 102.16 258.05 302.52 o -23 1 1 102.34 18.82 238.93 o -21 1 1 0.51 308.56 191.16 o -19 1 1 272.22 361.92 144.41 o -17 1 1 13.43 46.57 96.81 o -15 1 1 542.90 1166.98 202.36 o -13 1 1 1535.46 1966.87 321.35 o -11 1 1 1552.30 2002.16 309.63 o -9 1 1 11435.09 17987.56 1015.45 o -7 1 1 9856.41 9042.39 376.25 o -5 1 1 2086.57 2793.38 167.04 o -3 1 1 215.84 257.79 57.61 o -1 1 1 1871.98 2031.87 104.84 o 1 1 1 311.31 391.00 31.54 o 3 1 1 3433.87 3098.77 129.67 o 5 1 1 21346.16 21105.18 766.19 o 7 1 1 931.75 1170.74 170.09 o 9 1 1 10601.82 12038.85 959.40 o 11 1 1 4412.22 3937.57 293.02 o 13 1 1 1372.90 1825.14 184.20 o 15 1 1 3.09 87.97 107.62 o 17 1 1 40.60 476.01 155.56 o 19 1 1 930.22 1345.42 358.92 o 21 1 1 250.04 269.39 237.32 o 23 1 1 435.27 1317.04 317.91 o 25 1 1 483.31 610.08 487.41 o -26 2 1 10.18 387.03 457.76 o -24 2 1 122.21 707.34 429.04 o -22 2 1 16.97 0.00 201.81 o -20 2 1 496.88 825.38 213.47 o -18 2 1 1.54 79.90 116.40 o -16 2 1 2.98 660.15 131.86 o -14 2 1 1870.65 1795.92 193.90 o -12 2 1 26.16 175.09 105.28 o -10 2 1 10596.67 10211.87 445.91 o -8 2 1 4489.08 4799.89 378.53 o -6 2 1 29919.10 30515.93 1388.17 o -4 2 1 795.69 952.92 99.43 o -2 2 1 3406.23 3861.64 174.27 o 0 2 1 2398.28 2142.76 107.10 o 2 2 1 6372.23 6785.00 255.05 o 4 2 1 4609.69 5020.64 222.07 o 6 2 1 23315.80 21404.00 698.76 o 8 2 1 5684.40 6089.86 424.92 o 10 2 1 17426.31 16593.06 705.97 o 12 2 1 1474.70 1522.73 259.02 o 14 2 1 1.95 381.02 170.55 o 16 2 1 587.20 840.79 262.75 o 18 2 1 247.55 277.87 175.27 o 20 2 1 20.76 60.51 182.37 o 22 2 1 32.22 265.91 272.52 o 24 2 1 541.94 523.99 300.85 o 26 2 1 205.99 176.72 331.51 o -25 3 1 20.37 123.86 452.20 o -23 3 1 255.59 407.89 295.59 o -21 3 1 18.38 390.50 277.48 o -19 3 1 155.53 467.76 270.12 o -17 3 1 318.58 326.40 156.55 o -15 3 1 164.45 586.79 156.28 o -13 3 1 257.19 277.83 112.22 o -11 3 1 8.39 110.62 88.75 o -9 3 1 4323.38 4280.91 243.88 o -7 3 1 3537.53 3342.86 388.26 o -5 3 1 4109.57 5468.35 290.47 o -3 3 1 0.11 213.47 68.71 o -1 3 1 1660.32 1880.78 129.58 o 1 3 1 60.25 481.44 73.55 o 3 3 1 2271.72 2552.90 145.97 o 5 3 1 6260.65 8133.73 472.43 o 7 3 1 1.68 118.25 61.61 o 9 3 1 2600.98 3104.47 347.52 o 11 3 1 80.03 466.78 113.96 o 13 3 1 1259.70 1274.67 188.36 o 15 3 1 3.82 84.51 133.41 o 17 3 1 731.48 1727.41 246.48 o 19 3 1 72.89 319.57 199.37 o 21 3 1 28.82 113.22 206.11 o 23 3 1 16.72 256.37 414.52 o 25 3 1 4.85 404.94 472.28 o -24 4 1 61.18 609.63 386.19 o -22 4 1 145.65 737.82 351.97 o -20 4 1 616.74 1081.38 334.07 o -18 4 1 1256.69 1788.25 359.53 o -16 4 1 247.19 323.04 273.67 o -14 4 1 88.53 368.31 633.36 o -12 4 1 1.50 203.46 188.67 o -10 4 1 29.31 464.84 199.93 o -8 4 1 248.23 739.53 408.64 o -6 4 1 875.74 702.41 115.15 o -4 4 1 1430.45 1349.01 98.88 o -2 4 1 119.43 238.09 62.84 o 0 4 1 550.23 282.16 99.72 o 2 4 1 377.19 230.51 85.71 o 4 4 1 1.05 83.25 62.78 o 6 4 1 323.16 308.72 80.49 o 8 4 1 2.97 212.11 81.55 o 10 4 1 1787.24 2074.91 184.55 o 12 4 1 8.29 591.97 176.81 o 14 4 1 1102.91 1290.75 206.08 o 16 4 1 238.88 339.53 180.36 o 18 4 1 83.70 431.52 271.62 o 20 4 1 45.82 484.08 286.58 o 22 4 1 11.25 329.02 279.60 o 24 4 1 87.39 0.00 425.02 o -21 5 1 148.13 135.76 281.12 o -19 5 1 198.04 447.48 308.98 o -17 5 1 1012.29 982.43 322.47 o -15 5 1 69.89 229.86 238.84 o -13 5 1 5.80 123.59 232.02 o -11 5 1 893.41 1200.11 285.72 o -9 5 1 700.09 701.40 239.50 o -7 5 1 97.88 393.74 173.82 o -5 5 1 2849.66 2712.71 155.01 o -3 5 1 187.24 144.25 72.52 o -1 5 1 241.65 434.19 92.97 o 1 5 1 29.11 672.67 106.83 o 3 5 1 167.80 207.35 96.67 o 5 5 1 1575.92 1323.76 137.22 o 7 5 1 520.60 1285.18 206.97 o 9 5 1 4436.15 3860.84 223.99 o 11 5 1 219.04 1119.63 177.78 o 13 5 1 239.78 518.29 232.31 o 15 5 1 446.01 485.04 338.53 o 17 5 1 126.30 309.90 284.78 o 19 5 1 153.29 120.83 306.51 o 21 5 1 604.76 1101.10 374.38 o -20 6 1 420.46 520.19 358.81 o -18 6 1 7.13 53.56 301.81 o -16 6 1 0.95 210.43 270.07 o -14 6 1 0.75 410.55 269.69 o -12 6 1 45.74 0.00 338.38 o -10 6 1 4.22 25.79 397.22 o -8 6 1 0.17 141.68 168.04 o -6 6 1 1024.80 1124.86 195.72 o -4 6 1 452.19 449.96 165.38 o -2 6 1 0.11 116.88 125.08 o 0 6 1 792.22 1056.91 135.47 o 2 6 1 133.34 226.11 113.55 o 4 6 1 8.92 39.41 105.13 o 6 6 1 338.85 532.58 168.62 o 8 6 1 5.68 272.92 165.71 o 10 6 1 921.07 993.86 255.59 o 12 6 1 11.14 378.28 217.25 o 14 6 1 296.08 99.86 288.62 o 16 6 1 385.30 652.82 342.43 o 18 6 1 121.65 815.71 364.93 o 20 6 1 28.56 447.01 384.28 o -17 7 1 266.07 50.19 336.33 o -15 7 1 83.89 726.41 793.20 o -13 7 1 3.23 350.63 271.99 o -11 7 1 134.85 0.00 256.12 o -9 7 1 52.17 0.00 213.39 o -7 7 1 283.06 148.76 223.49 o -5 7 1 1517.99 2183.69 510.40 o -3 7 1 502.52 429.52 249.74 o -1 7 1 374.10 394.13 206.83 o 1 7 1 830.93 1026.73 350.55 o 3 7 1 278.80 468.59 317.37 o 5 7 1 53.58 0.00 215.54 o 7 7 1 343.07 205.81 197.79 o 9 7 1 159.68 202.31 225.60 o 11 7 1 266.15 525.49 253.28 o 13 7 1 0.76 99.03 286.84 o 15 7 1 901.13 519.82 417.46 o -12 8 1 114.35 203.31 327.26 o -10 8 1 191.19 98.72 310.68 o -8 8 1 11.36 68.43 273.42 o -6 8 1 206.46 715.08 382.01 o -4 8 1 41.21 486.25 395.87 o -2 8 1 3.93 363.50 324.08 o 0 8 1 44.49 39.62 476.45 o 2 8 1 17.79 279.82 351.18 o 4 8 1 70.31 755.48 362.90 o 6 8 1 51.13 667.01 393.70 o 8 8 1 81.27 334.82 564.94 o 10 8 1 282.78 527.57 522.32 o 12 8 1 10.83 0.00 519.84 o -26 0 2 36702.07 38513.60 2670.57 o -24 0 2 812.85 737.30 433.67 o -22 0 2 83114.26 82607.09 5047.40 o -20 0 2 1458.51 1031.15 370.35 o -18 0 2 43467.71 37970.54 5093.74 o -16 0 2 17773.41 19616.40 1017.64 o -14 0 2 20046.39 20693.04 1037.06 o -12 0 2 32046.49 33715.76 1556.45 o -10 0 2 66769.12 66227.70 2876.66 o -8 0 2 192370.33 193012.77 8126.18 o -6 0 2 30861.01 31689.65 1397.75 o -4 0 2 73808.30 76486.02 4352.73 o -2 0 2 3315.34 2884.32 211.89 o 2 0 2 2869.02 3399.10 185.11 o 4 0 2 2448.35 2776.42 225.48 o 6 0 2 22592.11 23098.20 1027.61 o 8 0 2 23919.06 25360.79 1144.56 o 10 0 2 190278.59 184670.81 10530.03 o 12 0 2 27153.36 25199.02 1648.19 o 14 0 2 96206.21 89926.22 3899.74 o 16 0 2 26927.82 25118.71 1729.72 o 18 0 2 48886.34 46200.68 2957.52 o 20 0 2 333.16 812.98 361.70 o 22 0 2 47950.10 43884.08 2910.26 o 24 0 2 4499.79 4256.67 735.44 o 26 0 2 17975.37 20491.39 1682.78 o -27 1 2 6334.89 6982.85 971.12 o -25 1 2 15405.93 15886.76 971.57 o -23 1 2 20672.80 20086.92 924.12 o -21 1 2 24714.11 24907.71 925.67 o -19 1 2 42036.25 41860.81 1409.92 o -17 1 2 1439.94 1673.71 214.14 o -15 1 2 144898.63 144826.20 4987.42 o -13 1 2 528.30 958.05 118.67 o -11 1 2 185179.36 190608.11 6467.39 o -9 1 2 706.24 440.83 80.79 o -7 1 2 35269.17 35220.77 1250.97 o -5 1 2 6522.44 7371.24 459.77 o -3 1 2 15794.11 17230.63 785.23 o -1 1 2 150547.05 154500.23 5363.98 o 1 1 2 41178.54 44321.74 1326.34 o 3 1 2 93276.55 89885.08 3008.21 o 5 1 2 2073.59 2024.73 120.33 o 7 1 2 188116.98 187159.98 5508.26 o 9 1 2 2507.08 2552.16 212.80 o 11 1 2 88213.30 82477.47 2877.35 o 13 1 2 3354.61 4107.06 268.13 o 15 1 2 52736.93 49461.09 1819.83 o 17 1 2 40681.91 39491.24 1814.58 o 19 1 2 22237.42 21075.33 1111.28 o 21 1 2 48697.23 46171.61 2127.16 o 23 1 2 9475.13 10168.88 915.05 o 25 1 2 22618.22 22583.41 1258.15 o -26 2 2 30507.49 31955.76 2364.78 o -24 2 2 148.12 170.57 303.63 o -22 2 2 35791.82 37038.50 1884.60 o -20 2 2 260.76 378.01 160.80 o -18 2 2 79591.42 80389.33 2531.37 o -16 2 2 6984.55 7166.51 403.45 o -14 2 2 50415.43 50026.71 1820.05 o -12 2 2 33586.70 32262.07 1203.11 o -10 2 2 10918.90 9840.90 898.90 o -8 2 2 303581.50 306028.31 12852.83 o -6 2 2 2600.85 3414.17 387.49 o -4 2 2 158832.17 156810.31 6620.42 o -2 2 2 3356.19 4664.03 282.61 o 0 2 2 56080.23 54002.60 1661.07 o 2 2 2 1349.77 1885.09 100.91 o 4 2 2 61002.85 60825.04 1836.59 o 6 2 2 11833.28 12357.92 440.96 o 8 2 2 74023.98 75798.26 2298.95 o 10 2 2 125848.04 123028.25 4164.40 o 12 2 2 8192.42 8160.95 416.70 o 14 2 2 110245.05 105733.91 3700.52 o 16 2 2 5787.44 6870.97 412.65 o 18 2 2 54061.33 52459.59 1974.45 o 20 2 2 1834.08 2337.89 378.94 o 22 2 2 17354.56 17060.41 997.62 o 24 2 2 4510.55 5061.34 623.32 o -25 3 2 23950.89 23504.91 1381.98 o -23 3 2 9181.24 10212.19 786.65 o -21 3 2 8912.49 10203.35 752.18 o -19 3 2 58443.83 57388.71 2714.32 o -17 3 2 1101.01 1720.90 329.62 o -15 3 2 61481.04 61170.79 2802.05 o -13 3 2 5330.00 5866.10 692.04 o -11 3 2 71783.07 70300.31 3132.48 o -9 3 2 959.34 1659.63 342.24 o -7 3 2 64010.05 61879.10 2735.93 o -5 3 2 13273.77 13721.62 1102.60 o -3 3 2 140081.41 149518.59 5245.50 o -1 3 2 137123.56 134894.67 5200.30 o 1 3 2 19280.16 19069.90 730.21 o 3 3 2 314484.41 296290.16 7826.88 o 5 3 2 745.36 1999.78 251.57 o 7 3 2 124262.62 121368.95 3624.65 o 9 3 2 2351.38 2902.80 334.99 o 11 3 2 18431.98 19991.20 718.16 o 13 3 2 9333.21 10181.42 444.25 o 15 3 2 12655.62 14009.94 663.65 o 17 3 2 23886.96 24887.96 1250.89 o 19 3 2 25423.23 24635.65 1270.53 o 21 3 2 25953.93 26696.98 1374.70 o 23 3 2 5791.88 6626.14 625.79 o -24 4 2 709.29 976.14 391.28 o -22 4 2 28536.31 28913.87 1586.84 o -20 4 2 1609.72 2078.87 395.66 o -18 4 2 51709.68 50466.68 2420.47 o -16 4 2 3694.67 4486.77 484.96 o -14 4 2 15213.90 15346.92 899.19 o -12 4 2 17069.64 16949.76 1120.77 o -10 4 2 9004.59 9421.43 605.35 o -8 4 2 130414.68 123301.06 5525.38 o -6 4 2 7309.94 10434.12 975.09 o -4 4 2 169045.45 162030.72 5730.19 o -2 4 2 7707.58 9456.93 946.46 o 0 4 2 103809.89 98217.09 2658.33 o 2 4 2 12776.25 15437.66 760.40 o 4 4 2 74719.09 69538.77 1909.32 o 6 4 2 17955.38 17627.37 706.51 o 8 4 2 24005.98 25125.78 1536.64 o 10 4 2 68691.47 65648.61 2050.39 o 12 4 2 4326.66 4880.00 439.69 o 14 4 2 45620.15 46585.50 1539.21 o 16 4 2 3666.21 5076.75 541.52 o 18 4 2 35503.62 36227.77 1463.06 o 20 4 2 245.11 676.89 323.22 o 22 4 2 15180.25 16718.42 1470.27 o -23 5 2 5345.83 7140.10 1195.20 o -21 5 2 12267.70 12565.91 948.57 o -19 5 2 21634.61 21792.10 1983.01 o -17 5 2 5288.27 4442.31 811.42 o -15 5 2 56459.63 54470.33 2598.81 o -13 5 2 247.34 1969.33 479.38 o -11 5 2 91104.57 88741.42 3966.22 o -9 5 2 356.22 994.46 269.19 o -7 5 2 22650.42 23491.24 989.89 o -5 5 2 21819.75 23313.93 1350.06 o -3 5 2 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