#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/28/2232814.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_2232814_Fobs loop_ _publ_author_name 'Li, Zhongyue' 'Liu, Kun' _publ_section_title ; Poly[(\m~4~-benzene-1,3,5-tricarboxylato)bis(dimethyl sulfoxide-\kO)neodymium(III)] ; _journal_coeditor_code JJ2108 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1833 _journal_volume 67 _journal_year 2011 _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 106.419 _cell_angle_gamma 90.000 _cell_length_a 10.3799 _cell_length_b 10.7520 _cell_length_c 16.0253 _exptl_crystal_F_000 996.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file jj2108Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Nd(C9H3O6)(C2H6OS)2 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 263.88 _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 2387.95 3311.88 176.57 o 4 0 0 64029.78 69738.84 1116.32 o 6 0 0 5310.01 5216.26 275.00 o 8 0 0 2300.41 2066.38 245.11 o 10 0 0 5773.36 5839.13 636.72 o 1 1 0 8271.75 8544.48 130.08 o 2 1 0 9413.86 10413.92 227.81 o 3 1 0 944.77 1158.54 81.44 o 4 1 0 4541.74 4659.86 171.19 o 5 1 0 5029.84 4645.57 304.48 o 6 1 0 11185.62 12020.82 320.86 o 7 1 0 3636.17 3778.95 185.99 o 8 1 0 1777.65 1685.70 158.44 o 9 1 0 679.76 958.90 166.56 o 10 1 0 8658.15 8379.51 533.48 o 11 1 0 3082.50 3834.81 434.81 o 0 2 0 19143.48 20563.50 754.27 o 1 2 0 13925.60 15386.46 481.70 o 2 2 0 1198.45 1039.10 45.93 o 3 2 0 1431.73 1484.88 73.21 o 4 2 0 52.89 155.20 41.73 o 5 2 0 20881.79 21472.41 467.18 o 6 2 0 1843.61 1819.35 126.72 o 7 2 0 1196.10 1280.01 162.71 o 8 2 0 1073.20 920.78 157.58 o 9 2 0 17112.55 17701.53 558.60 o 10 2 0 65.17 97.97 106.07 o 11 2 0 478.44 472.58 269.76 o 1 3 0 19742.01 20533.23 450.84 o 2 3 0 14043.88 13776.41 173.97 o 3 3 0 2338.85 2205.51 108.91 o 4 3 0 1011.44 1278.32 75.66 o 5 3 0 1292.52 1281.15 91.68 o 6 3 0 5592.98 5114.61 255.80 o 7 3 0 6913.55 6877.95 316.39 o 8 3 0 294.21 310.30 109.97 o 9 3 0 1073.29 904.41 175.78 o 10 3 0 890.37 748.95 221.51 o 11 3 0 4563.82 4179.68 629.71 o 0 4 0 29107.72 30334.73 1519.15 o 1 4 0 2933.95 2802.72 119.11 o 2 4 0 1014.43 1024.70 77.32 o 3 4 0 311.69 182.23 50.80 o 4 4 0 26426.91 26414.84 407.08 o 5 4 0 600.37 501.80 99.77 o 6 4 0 6450.69 6492.75 292.38 o 7 4 0 847.48 875.59 154.41 o 8 4 0 13668.00 13466.43 620.22 o 9 4 0 1369.81 1375.64 266.79 o 10 4 0 1987.73 1972.63 321.22 o 11 4 0 117.13 107.22 191.00 o 1 5 0 1026.47 1298.74 102.46 o 2 5 0 24245.62 26636.05 720.30 o 3 5 0 6912.61 7514.57 235.59 o 4 5 0 1916.65 1914.93 130.96 o 5 5 0 45.04 132.83 62.63 o 6 5 0 8165.85 7413.24 438.73 o 7 5 0 8201.32 7590.75 467.73 o 8 5 0 464.53 446.50 175.89 o 9 5 0 104.20 166.38 130.11 o 10 5 0 2223.45 2411.79 368.51 o 0 6 0 1621.11 1444.74 170.68 o 1 6 0 20443.11 20008.51 546.01 o 2 6 0 178.51 186.18 55.12 o 3 6 0 15655.86 14674.16 426.42 o 4 6 0 110.00 118.61 71.29 o 5 6 0 14542.62 14707.59 459.68 o 6 6 0 107.57 162.57 89.02 o 7 6 0 2180.35 2091.91 302.93 o 8 6 0 8.41 98.72 125.44 o 9 6 0 3948.62 3585.35 969.91 o 10 6 0 0.92 0.00 121.09 o 1 7 0 1940.50 2099.34 150.36 o 2 7 0 3694.25 3718.71 180.64 o 3 7 0 8082.10 7741.18 335.55 o 4 7 0 393.31 369.24 107.58 o 5 7 0 550.85 642.22 137.87 o 6 7 0 5799.70 5433.33 425.95 o 7 7 0 9635.92 9253.45 935.64 o 8 7 0 277.04 321.31 174.02 o 9 7 0 341.97 534.35 206.89 o 0 8 0 8277.88 8183.40 547.54 o 1 8 0 400.03 384.25 89.62 o 2 8 0 51.95 47.62 65.58 o 3 8 0 1014.56 996.57 161.07 o 4 8 0 9957.94 9231.70 450.97 o 5 8 0 58.55 90.52 86.48 o 6 8 0 915.22 974.10 289.50 o 7 8 0 264.73 495.60 197.48 o 8 8 0 7743.50 7374.74 559.25 o 9 8 0 56.90 149.47 137.85 o 1 9 0 3962.47 3797.71 262.32 o 2 9 0 15155.48 14506.08 671.20 o 3 9 0 2633.76 2713.50 258.15 o 4 9 0 981.70 1058.94 183.27 o 5 9 0 498.51 453.39 187.68 o 6 9 0 8139.64 8223.12 567.88 o 7 9 0 778.30 483.65 211.41 o 8 9 0 1292.58 1298.53 324.01 o 0 10 0 1426.34 1346.60 361.55 o 1 10 0 3086.38 2965.93 272.27 o 2 10 0 294.65 386.88 125.95 o 3 10 0 537.26 649.38 149.29 o 4 10 0 2039.34 2104.29 255.43 o 5 10 0 6950.38 6636.58 510.18 o 6 10 0 423.55 349.43 194.99 o 7 10 0 1226.41 1501.97 338.59 o 1 11 0 4201.75 4384.46 410.11 o 2 11 0 1185.40 1223.69 208.93 o 3 11 0 4380.34 4027.91 331.30 o 4 11 0 1002.67 838.37 231.75 o 5 11 0 950.76 1191.76 283.10 o 6 11 0 1294.54 1372.85 397.02 o 0 12 0 10026.16 9879.12 880.03 o 1 12 0 44.41 55.92 105.72 o 2 12 0 14.02 190.31 130.27 o 3 12 0 1.85 67.01 120.85 o 4 12 0 4202.95 4204.31 485.99 o -11 0 1 8544.17 8390.63 795.45 o -9 0 1 501.21 414.46 212.64 o -7 0 1 34052.94 36595.41 743.94 o -5 0 1 85.78 154.41 67.64 o -3 0 1 38081.73 39833.21 945.96 o -1 0 1 22667.54 25832.02 545.99 o 1 0 1 39784.26 45255.99 589.22 o 3 0 1 40604.67 42005.23 801.66 o 5 0 1 5709.37 5901.26 383.80 o 7 0 1 12982.96 13141.06 485.43 o 9 0 1 4006.70 3700.69 451.34 o 11 0 1 6216.59 6159.79 690.03 o -11 1 1 41.48 177.35 146.53 o -10 1 1 2590.64 2128.15 319.53 o -9 1 1 10635.17 9855.06 404.45 o -8 1 1 6747.80 7480.31 276.75 o -7 1 1 784.76 691.19 86.21 o -6 1 1 2116.82 2307.03 134.02 o -5 1 1 13814.05 13674.70 277.91 o -4 1 1 20854.54 21811.83 474.28 o -3 1 1 4090.03 4383.14 121.01 o -2 1 1 516.96 358.19 35.22 o -1 1 1 25978.61 28241.37 362.48 o 0 1 1 33211.51 37776.06 595.33 o 1 1 1 28371.11 29307.30 479.62 o 2 1 1 484.42 587.60 49.19 o 3 1 1 20856.67 20761.14 332.94 o 4 1 1 15248.27 16453.71 409.76 o 5 1 1 4074.07 3986.66 188.76 o 6 1 1 210.34 266.32 73.55 o 7 1 1 53.25 19.85 51.31 o 8 1 1 2886.35 3094.84 296.51 o 9 1 1 5130.88 5461.82 273.64 o 10 1 1 967.63 844.95 317.46 o 11 1 1 113.41 106.40 147.70 o -11 2 1 449.24 702.45 223.03 o -10 2 1 4490.43 5064.88 345.85 o -9 2 1 619.52 758.62 159.16 o -8 2 1 1029.05 936.29 155.84 o -7 2 1 1210.69 1452.82 167.47 o -6 2 1 10900.10 11576.22 277.57 o -5 2 1 162.86 137.36 44.58 o -4 2 1 580.58 833.03 66.23 o -3 2 1 5346.58 5573.18 187.13 o -2 2 1 11839.21 10727.44 204.27 o -1 2 1 1777.56 1953.02 69.18 o 0 2 1 4169.88 4438.06 109.04 o 1 2 1 15619.48 16461.40 274.44 o 2 2 1 30709.94 32291.51 511.02 o 3 2 1 94.33 163.53 39.31 o 4 2 1 4580.75 4615.93 131.45 o 5 2 1 9.39 4.33 33.40 o 6 2 1 10243.15 10485.14 243.66 o 7 2 1 2.75 38.49 65.30 o 8 2 1 632.46 450.97 123.99 o 9 2 1 1000.03 1411.21 204.66 o 10 2 1 8378.84 8957.11 439.72 o -11 3 1 6.45 71.60 134.91 o -10 3 1 2783.51 2688.59 278.56 o -9 3 1 4784.96 4868.28 307.85 o -8 3 1 3537.61 3253.99 251.34 o -7 3 1 1.10 13.73 64.62 o -6 3 1 8021.07 8010.02 311.34 o -5 3 1 14990.22 15188.47 391.13 o -4 3 1 1633.73 1805.94 109.85 o -3 3 1 1097.15 1375.30 90.64 o -2 3 1 231.74 190.51 30.57 o -1 3 1 11672.80 11536.66 234.23 o 0 3 1 62773.56 69405.82 1963.61 o 1 3 1 3028.46 2844.03 108.34 o 2 3 1 439.18 347.71 39.16 o 3 3 1 7320.94 7594.16 183.78 o 4 3 1 30760.81 32530.16 383.81 o 5 3 1 17065.89 17095.10 314.34 o 6 3 1 870.20 842.88 133.11 o 7 3 1 5027.95 4686.83 269.97 o 8 3 1 4014.25 3881.53 306.94 o 9 3 1 7440.39 7513.40 826.42 o 10 3 1 565.10 526.06 198.56 o 11 3 1 637.76 817.50 324.07 o -11 4 1 6350.10 6525.35 729.31 o -10 4 1 91.59 54.53 137.18 o -9 4 1 70.40 39.26 118.15 o -8 4 1 25.99 67.06 88.36 o -7 4 1 13053.96 12763.66 435.03 o -6 4 1 575.64 476.22 109.94 o -5 4 1 701.94 641.29 111.38 o -4 4 1 20.42 27.53 39.16 o -3 4 1 20112.59 20484.74 334.09 o -2 4 1 3727.71 3357.27 119.80 o -1 4 1 14677.64 15146.56 417.60 o 0 4 1 1341.26 1198.80 90.09 o 1 4 1 21325.39 22248.69 352.63 o 2 4 1 8682.56 8787.01 205.13 o 3 4 1 13459.29 13451.05 288.65 o 4 4 1 264.22 244.66 43.45 o 5 4 1 11401.52 10528.31 487.66 o 6 4 1 79.29 91.75 70.93 o 7 4 1 10207.88 9973.06 517.83 o 8 4 1 409.12 444.66 166.59 o 9 4 1 2086.33 2025.17 312.87 o 10 4 1 5.60 81.73 145.06 o 11 4 1 5232.18 5476.14 500.13 o -11 5 1 1.25 98.77 168.30 o -10 5 1 1729.05 1903.95 331.10 o -9 5 1 7851.57 8449.23 541.28 o -8 5 1 3455.16 3859.73 383.23 o -7 5 1 517.42 708.44 185.64 o -6 5 1 1647.04 1824.42 187.47 o -5 5 1 17868.73 16960.63 695.25 o -4 5 1 17942.56 18074.41 356.72 o -3 5 1 2975.34 2744.47 112.41 o -2 5 1 408.73 397.64 64.27 o -1 5 1 7027.73 7155.88 207.42 o 0 5 1 5192.64 4900.24 176.05 o 1 5 1 7812.90 8132.42 225.16 o 2 5 1 319.50 226.45 55.70 o 3 5 1 8808.93 9356.94 284.91 o 4 5 1 3490.09 3586.42 161.59 o 5 5 1 6377.21 6364.40 298.22 o 6 5 1 447.27 276.96 136.35 o 7 5 1 2715.65 2821.54 332.00 o 8 5 1 6092.52 5509.53 429.49 o 9 5 1 6073.13 5700.03 464.20 o 10 5 1 511.92 771.80 316.86 o -10 6 1 2479.47 2525.92 380.71 o -9 6 1 18.78 42.70 123.03 o -8 6 1 4091.48 4102.70 425.48 o -7 6 1 283.20 224.85 127.33 o -6 6 1 9059.63 9099.27 504.77 o -5 6 1 168.84 103.92 71.73 o -4 6 1 6843.88 6325.93 287.02 o -3 6 1 14.30 17.41 54.16 o -2 6 1 28163.71 29969.13 980.93 o -1 6 1 1759.76 1825.22 133.28 o 0 6 1 2009.42 2064.35 155.11 o 1 6 1 1530.53 1682.80 129.55 o 2 6 1 26322.68 27139.53 748.65 o 3 6 1 5.98 6.89 49.41 o 4 6 1 129.75 36.45 63.68 o 5 6 1 884.02 795.64 144.23 o 6 6 1 15807.81 15387.18 979.93 o 7 6 1 129.67 180.41 134.74 o 8 6 1 1570.54 1288.03 269.97 o 9 6 1 104.22 156.94 144.56 o 10 6 1 4489.46 4800.87 504.24 o -10 7 1 1737.52 1708.45 350.22 o -9 7 1 1335.84 1356.12 391.31 o -8 7 1 1701.27 1881.43 330.69 o -7 7 1 1866.20 1965.67 318.44 o -6 7 1 1236.73 1018.40 231.20 o -5 7 1 2914.80 2601.75 225.88 o -4 7 1 12907.32 12243.87 424.97 o -3 7 1 5144.95 5108.94 273.16 o -2 7 1 712.04 753.86 100.77 o -1 7 1 3927.07 4078.56 192.30 o 0 7 1 11912.72 11718.55 595.62 o 1 7 1 881.46 902.90 112.44 o 2 7 1 1408.99 1174.12 122.45 o 3 7 1 1836.17 1811.19 195.25 o 4 7 1 4662.16 4518.89 276.51 o 5 7 1 1420.98 1204.19 178.53 o 6 7 1 40.35 55.28 71.68 o 7 7 1 775.21 755.29 217.43 o 8 7 1 4160.48 3677.37 456.45 o 9 7 1 1674.12 1419.10 304.41 o -9 8 1 84.46 179.18 129.71 o -8 8 1 98.09 89.45 137.64 o -7 8 1 8982.66 8610.90 655.36 o -6 8 1 234.37 237.96 144.28 o -5 8 1 852.35 657.66 196.40 o -4 8 1 3.10 13.48 74.25 o -3 8 1 11763.08 10999.69 420.77 o -2 8 1 177.27 194.10 82.41 o -1 8 1 4291.91 4254.53 239.66 o 0 8 1 383.35 292.61 80.39 o 1 8 1 7370.33 7465.08 278.74 o 2 8 1 4.66 36.90 64.67 o 3 8 1 7467.50 7308.08 437.36 o 4 8 1 89.02 123.53 82.19 o 5 8 1 2727.64 3176.83 279.97 o 6 8 1 1316.42 1254.12 270.57 o 7 8 1 6918.71 7434.98 1020.72 o 8 8 1 23.32 63.10 137.33 o 9 8 1 988.10 1038.65 272.27 o -8 9 1 1964.21 1997.05 505.75 o -7 9 1 82.04 74.03 140.86 o -6 9 1 852.87 1062.72 266.00 o -5 9 1 6118.69 6254.46 553.25 o -4 9 1 815.92 821.23 157.72 o -3 9 1 1279.11 1549.84 206.68 o -2 9 1 1116.21 1277.86 188.21 o -1 9 1 7933.87 8026.37 371.25 o 0 9 1 1245.20 1264.97 151.72 o 1 9 1 4137.29 4179.43 274.28 o 2 9 1 53.10 88.38 78.83 o 3 9 1 3780.86 4080.75 293.79 o 4 9 1 3255.72 3427.45 293.48 o 5 9 1 7757.34 7677.25 635.32 o 6 9 1 208.20 342.85 179.33 o 7 9 1 2152.63 2293.60 525.49 o 8 9 1 2889.61 2866.26 443.51 o -7 10 1 764.28 934.77 286.57 o -6 10 1 6241.55 6127.75 521.73 o -5 10 1 30.89 117.60 133.77 o -4 10 1 637.42 701.67 205.90 o -3 10 1 2359.63 2392.67 290.45 o -2 10 1 8566.97 8100.00 474.55 o -1 10 1 899.11 792.22 160.33 o 0 10 1 26.92 19.36 84.40 o 1 10 1 1528.30 1417.44 202.49 o 2 10 1 8979.98 8640.52 422.63 o 3 10 1 1261.03 1650.08 232.87 o 4 10 1 86.36 125.71 81.78 o 5 10 1 135.72 257.02 148.76 o 6 10 1 5041.17 4333.38 488.95 o 7 10 1 703.63 945.91 303.77 o -6 11 1 705.78 737.06 268.94 o -5 11 1 1492.68 1476.98 307.61 o -4 11 1 5517.77 5644.12 477.62 o -3 11 1 27.21 80.49 88.16 o -2 11 1 375.09 274.20 125.54 o -1 11 1 1762.21 1541.42 285.49 o 0 11 1 3158.75 3075.36 375.11 o 1 11 1 1000.25 1054.18 242.68 o 2 11 1 0.17 45.98 87.67 o 3 11 1 1592.40 1613.90 240.09 o 4 11 1 1949.33 2093.88 351.92 o 5 11 1 688.54 915.41 253.14 o -4 12 1 118.76 264.11 145.02 o -3 12 1 7729.47 8019.57 656.36 o -2 12 1 487.28 708.62 210.37 o -1 12 1 1761.72 2036.24 339.61 o 0 12 1 55.55 276.55 149.50 o 1 12 1 6184.15 6179.80 493.99 o 2 12 1 347.20 455.46 250.22 o 3 12 1 4271.67 5246.83 384.29 o -12 0 2 1477.63 1288.48 437.11 o -10 0 2 7228.64 6708.33 680.21 o -8 0 2 10512.66 9455.07 453.12 o -6 0 2 10782.28 10841.69 409.36 o -4 0 2 38937.60 41555.89 477.84 o -2 0 2 47510.82 48821.33 1482.33 o 0 0 2 69631.34 66949.04 767.59 o 2 0 2 695.69 620.49 117.84 o 4 0 2 65006.89 68287.82 1232.56 o 6 0 2 1578.14 2053.26 286.80 o 8 0 2 8374.29 7699.99 576.60 o -12 1 2 2343.70 1982.29 417.67 o -11 1 2 3790.00 3791.59 430.67 o -10 1 2 1738.82 1961.26 314.29 o -9 1 2 95.62 91.61 79.05 o -8 1 2 3761.95 3947.89 212.91 o -7 1 2 11995.95 12421.23 320.97 o -6 1 2 6156.52 6040.58 176.18 o -5 1 2 3440.98 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