#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220051.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_2220051_Fobs loop_ _publ_author_name 'Xia, Hai-Tao' 'Liu, Yu-Fen' 'Zhang, Ying-Ying' 'Wang, Da-Qi' _publ_section_title ; Poly[(N,N-dimethylformamide-\kO)tris(\m-naphthalene-1-acetato)terbium(III)] ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1521 _journal_volume 64 _journal_year 2008 _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 104.613 _cell_angle_gamma 90.000 _cell_length_a 17.6484 _cell_length_b 7.8854 _cell_length_c 24.1844 _exptl_crystal_F_000 1584.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file at2670Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 080130b in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 440.90 _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 103731.24 57176.36 1035.44 o 2 0 0 19687.96 21683.97 316.41 o 3 0 0 50469.90 51633.86 948.35 o 4 0 0 14597.66 15593.75 858.22 o 5 0 0 13360.92 12498.78 483.70 o 6 0 0 27686.01 26823.23 463.92 o 7 0 0 7658.79 7852.95 395.56 o 8 0 0 1114.43 1351.88 147.06 o 9 0 0 2405.39 2800.43 164.66 o 10 0 0 679.20 638.44 117.37 o 11 0 0 5420.40 5670.93 506.41 o 12 0 0 8917.25 9104.39 316.63 o 13 0 0 6894.06 7793.62 582.62 o 14 0 0 7337.86 8166.88 592.87 o 15 0 0 12872.70 13489.57 759.72 o 16 0 0 7934.04 7220.63 577.17 o 17 0 0 4818.43 4403.22 491.34 o 18 0 0 7270.53 6187.29 587.22 o 19 0 0 5821.86 5498.53 556.66 o 20 0 0 5209.84 3274.21 542.21 o 1 1 0 360.17 370.12 88.87 o 2 1 0 4.98 -20.42 19.85 o 3 1 0 766.52 930.95 69.54 o 4 1 0 1508.81 1629.24 96.72 o 5 1 0 64.58 57.32 35.35 o 6 1 0 2104.51 1981.63 101.15 o 7 1 0 2627.54 2413.85 215.83 o 8 1 0 3963.20 3699.57 115.33 o 9 1 0 7698.14 7451.84 170.24 o 10 1 0 5029.33 4837.61 146.28 o 11 1 0 2488.43 2461.50 274.45 o 12 1 0 38.71 139.26 161.59 o 13 1 0 2160.62 2322.91 199.44 o 14 1 0 5927.09 6629.75 394.02 o 15 1 0 1494.94 1929.75 423.02 o 16 1 0 1743.75 2176.70 311.08 o 17 1 0 814.84 561.72 247.42 o 18 1 0 329.92 -188.92 210.05 o 19 1 0 141.70 -241.28 223.74 o 20 1 0 105.56 -280.69 206.57 o 0 2 0 88332.47 88672.59 1615.75 o 1 2 0 11262.00 10901.56 313.29 o 2 2 0 42248.31 41851.38 1758.00 o 3 2 0 28173.07 28846.71 372.00 o 4 2 0 6466.50 5926.53 119.60 o 5 2 0 14215.99 14119.24 267.44 o 6 2 0 3465.06 3122.45 83.79 o 7 2 0 5682.35 5287.70 178.65 o 8 2 0 1427.46 1367.44 128.90 o 9 2 0 20.60 -47.65 74.36 o 10 2 0 47.59 -98.59 79.08 o 11 2 0 350.52 326.74 111.04 o 12 2 0 131.22 90.82 112.07 o 13 2 0 545.37 389.23 131.29 o 14 2 0 1112.36 1143.52 174.01 o 15 2 0 1496.62 1435.89 190.00 o 16 2 0 2897.34 2804.39 546.19 o 17 2 0 3961.97 4124.02 516.04 o 18 2 0 2640.30 2657.72 774.42 o 19 2 0 1443.87 1120.64 399.42 o 1 3 0 180.75 109.89 64.34 o 2 3 0 1119.98 957.38 166.74 o 3 3 0 1617.23 1482.48 90.94 o 4 3 0 10609.12 9910.61 183.17 o 5 3 0 7542.33 7255.74 154.67 o 6 3 0 14792.47 14931.19 234.49 o 7 3 0 37798.47 39304.35 456.93 o 8 3 0 30411.48 29162.93 687.93 o 9 3 0 22133.15 21011.27 417.91 o 10 3 0 10232.43 9722.36 292.00 o 11 3 0 10916.81 9688.52 306.18 o 12 3 0 8838.18 8388.00 303.58 o 13 3 0 8975.14 8498.35 316.90 o 14 3 0 6493.35 6329.00 292.57 o 15 3 0 9952.93 9579.34 359.19 o 16 3 0 4974.55 4677.06 280.45 o 17 3 0 1469.59 1176.84 304.19 o 18 3 0 367.69 281.67 428.20 o 19 3 0 44.27 13.42 439.73 o 0 4 0 9957.10 10088.91 423.51 o 1 4 0 5841.30 6671.06 245.93 o 2 4 0 5549.28 6106.99 277.60 o 3 4 0 4472.24 4331.07 202.03 o 4 4 0 120.91 430.60 84.46 o 5 4 0 664.56 693.60 108.12 o 6 4 0 1236.42 1300.41 97.96 o 7 4 0 2619.96 2412.64 163.50 o 8 4 0 204.17 139.15 89.05 o 9 4 0 23.05 -57.40 83.86 o 10 4 0 38.55 -17.33 101.85 o 11 4 0 65.66 -5.18 101.32 o 12 4 0 13.84 -109.55 106.18 o 13 4 0 170.01 139.01 117.19 o 14 4 0 417.18 452.59 153.70 o 15 4 0 909.28 1037.69 249.33 o 16 4 0 1122.77 1277.64 206.30 o 17 4 0 937.04 924.99 211.10 o 18 4 0 510.74 515.11 483.47 o 1 5 0 1624.89 1502.25 162.28 o 2 5 0 3456.65 3152.07 194.84 o 3 5 0 5042.88 5297.46 247.65 o 4 5 0 4277.01 4340.08 183.92 o 5 5 0 10196.41 10824.79 282.96 o 6 5 0 10467.50 10587.37 378.25 o 7 5 0 3105.41 3525.38 522.64 o 8 5 0 5955.53 5869.63 325.20 o 9 5 0 7468.16 7641.54 282.45 o 10 5 0 14229.96 14137.62 713.39 o 11 5 0 13057.28 13032.00 440.92 o 12 5 0 8921.66 8784.47 325.22 o 13 5 0 6423.45 6637.91 302.20 o 14 5 0 3132.48 3541.39 277.47 o 15 5 0 1841.66 2266.20 242.35 o 16 5 0 1059.69 1093.43 204.67 o 17 5 0 404.12 639.88 218.65 o 0 6 0 12214.21 10459.04 508.93 o 1 6 0 12072.74 10496.48 362.21 o 2 6 0 11879.93 10062.65 1155.71 o 3 6 0 9950.40 10382.63 496.99 o 4 6 0 5287.30 5483.31 231.71 o 5 6 0 4833.26 4380.00 332.97 o 6 6 0 3239.25 3110.18 246.14 o 7 6 0 3288.20 3301.29 269.88 o 8 6 0 3749.28 3434.25 267.07 o 9 6 0 297.40 310.96 172.29 o 10 6 0 3.15 9.09 138.51 o 11 6 0 23.79 -83.93 101.24 o 12 6 0 826.57 923.67 203.35 o 13 6 0 1130.53 978.54 175.02 o 14 6 0 1508.38 1858.90 384.92 o 15 6 0 1927.53 2590.35 291.62 o 1 7 0 1.19 -33.76 96.91 o 2 7 0 9.93 -79.30 101.32 o 3 7 0 2.41 23.93 98.06 o 4 7 0 535.85 623.76 157.32 o 5 7 0 1.04 389.97 168.84 o 6 7 0 179.09 646.86 235.40 o 7 7 0 43.73 598.94 170.52 o 8 7 0 66.92 272.50 228.50 o 9 7 0 23.40 29.95 204.31 o 10 7 0 119.87 243.45 195.66 o 11 7 0 0.15 440.12 222.60 o 12 7 0 30.55 128.59 353.79 o 13 7 0 0.41 228.81 305.22 o 0 8 0 5402.45 4505.17 381.64 o 1 8 0 5161.44 4875.55 417.44 o 2 8 0 6355.54 5226.80 424.14 o 3 8 0 6129.81 5456.68 931.18 o 4 8 0 6131.42 5866.65 1192.03 o 5 8 0 5114.81 4297.81 776.89 o 6 8 0 1384.59 1658.06 341.22 o 7 8 0 62.12 5.04 155.47 o 8 8 0 13.00 79.56 160.70 o 9 8 0 51.65 -207.44 138.30 o 10 8 0 0.37 -78.80 175.19 o 1 9 0 414.35 342.89 191.55 o 2 9 0 128.09 -64.06 166.01 o 3 9 0 417.12 366.75 157.19 o 4 9 0 2409.51 2308.75 839.73 o 5 9 0 1577.13 2007.81 267.05 o -20 1 1 211.71 78.82 223.05 o -19 1 1 555.97 88.84 217.94 o -18 1 1 1724.55 1646.93 303.57 o -17 1 1 3616.97 3372.67 480.77 o -16 1 1 3570.06 3682.32 361.35 o -15 1 1 11560.49 11510.32 492.42 o -14 1 1 8152.28 8442.43 760.88 o -13 1 1 11795.28 11772.46 338.10 o -12 1 1 18571.05 17417.98 398.94 o -11 1 1 19515.74 19422.21 406.29 o -10 1 1 24595.67 24346.30 345.77 o -9 1 1 27830.41 27476.55 360.33 o -8 1 1 29203.72 27687.81 298.47 o -7 1 1 11160.31 10138.95 144.31 o -6 1 1 14923.74 14660.23 173.61 o -5 1 1 19330.23 18937.43 234.13 o -4 1 1 7049.41 6625.71 116.29 o -3 1 1 14103.79 14267.36 291.76 o -2 1 1 7092.90 6881.30 124.15 o -1 1 1 138.53 154.80 36.22 o 0 1 1 2596.36 3217.30 91.31 o 1 1 1 2020.23 2316.49 62.82 o 2 1 1 6048.86 6257.03 99.55 o 3 1 1 14753.16 15182.43 226.48 o 4 1 1 18863.41 20021.61 241.12 o 5 1 1 16168.66 15303.64 210.87 o 6 1 1 29843.01 28580.27 340.73 o 7 1 1 29431.06 28669.57 357.14 o 8 1 1 31268.33 30460.48 511.24 o 9 1 1 28603.74 28709.66 779.58 o 10 1 1 23780.88 22769.41 439.29 o 11 1 1 15991.90 15772.92 372.30 o 12 1 1 15019.74 14213.24 363.77 o 13 1 1 6472.68 6262.56 259.27 o 14 1 1 5590.54 5127.25 375.05 o 15 1 1 4632.94 4591.64 366.31 o 16 1 1 1803.10 2483.28 497.88 o 17 1 1 1876.02 2007.38 545.80 o 18 1 1 400.78 163.48 249.46 o 19 1 1 38.53 -257.02 219.89 o 20 1 1 153.11 -235.86 199.09 o -20 2 1 1984.08 1677.64 321.54 o -19 2 1 4421.82 3381.88 553.10 o -18 2 1 3866.20 3798.13 740.26 o -17 2 1 6357.75 6551.47 482.65 o -16 2 1 3541.34 3409.16 422.36 o -15 2 1 1472.96 1376.34 190.70 o -14 2 1 1414.89 1279.75 181.78 o -13 2 1 629.98 468.97 136.99 o -12 2 1 259.77 276.70 114.59 o -11 2 1 21.34 -72.71 82.63 o -10 2 1 1716.88 2014.20 163.01 o -9 2 1 3467.49 3027.30 164.11 o -8 2 1 3924.64 3506.21 163.35 o -7 2 1 4594.35 4244.60 159.13 o -6 2 1 27507.52 25895.50 396.40 o -5 2 1 18785.54 17878.33 232.04 o -4 2 1 15528.08 15512.47 208.44 o -3 2 1 17524.29 17130.66 468.20 o -2 2 1 24069.62 25007.38 405.55 o -1 2 1 30528.04 32369.93 499.01 o 0 2 1 5131.62 4711.47 156.46 o 1 2 1 50694.59 55709.23 941.96 o 2 2 1 3672.95 3537.23 108.16 o 3 2 1 9353.10 8634.67 221.61 o 4 2 1 5828.94 5473.81 118.67 o 5 2 1 5903.84 6088.83 183.42 o 6 2 1 2852.84 2644.08 87.65 o 7 2 1 1325.18 1204.89 93.14 o 8 2 1 3363.90 3178.73 102.00 o 9 2 1 135.27 135.96 64.99 o 10 2 1 199.71 153.00 94.05 o 11 2 1 531.83 506.87 127.07 o 12 2 1 1426.17 1307.86 171.27 o 13 2 1 2716.22 2605.01 205.69 o 14 2 1 2219.93 2548.40 231.02 o 15 2 1 3014.96 3149.83 233.51 o 16 2 1 5869.81 5734.84 391.45 o 17 2 1 5753.63 5991.77 408.05 o 18 2 1 5419.40 4140.00 1104.73 o 19 2 1 2888.58 2503.76 630.60 o -19 3 1 0.44 -308.32 205.55 o -18 3 1 67.80 -3.63 228.31 o -17 3 1 28.61 56.52 218.17 o -16 3 1 471.88 766.56 177.86 o -15 3 1 22.05 -23.73 121.39 o -14 3 1 307.67 446.03 146.67 o -13 3 1 402.52 433.52 148.47 o -12 3 1 307.10 471.36 132.20 o -11 3 1 27.86 13.65 97.46 o -10 3 1 1420.38 1741.11 163.50 o -9 3 1 801.29 841.58 121.29 o -8 3 1 8.99 227.92 84.03 o -7 3 1 5841.76 6273.10 258.46 o -6 3 1 1435.48 1507.00 106.03 o -5 3 1 249.09 293.11 53.93 o -4 3 1 3120.08 3236.03 107.66 o -3 3 1 41.42 67.43 66.60 o -2 3 1 924.97 810.18 94.56 o -1 3 1 77.76 41.97 57.59 o 0 3 1 267.07 271.11 74.23 o 1 3 1 6.20 15.39 54.54 o 2 3 1 244.52 157.60 66.81 o 3 3 1 1953.25 1834.92 97.80 o 4 3 1 801.08 945.63 73.62 o 5 3 1 6107.23 5940.93 163.78 o 6 3 1 2043.54 2219.46 98.31 o 7 3 1 2012.77 2105.28 116.85 o 8 3 1 165.65 556.82 102.20 o 9 3 1 1467.52 1719.59 159.29 o 10 3 1 316.68 379.93 117.03 o 11 3 1 471.74 551.75 129.48 o 12 3 1 306.43 343.43 123.54 o 13 3 1 329.53 391.15 146.63 o 14 3 1 237.01 326.57 135.47 o 15 3 1 46.56 86.73 128.35 o 16 3 1 19.50 -22.01 215.13 o 17 3 1 24.73 -167.52 239.18 o 18 3 1 9.43 -335.35 552.15 o 19 3 1 39.10 -90.45 227.70 o -18 4 1 3585.99 3499.95 716.18 o -17 4 1 3279.35 3651.95 321.99 o -16 4 1 4032.10 4254.22 409.62 o -15 4 1 3524.03 3921.41 265.16 o -14 4 1 2290.40 2865.18 368.81 o -13 4 1 651.56 597.31 155.92 o -12 4 1 387.19 247.28 131.07 o -11 4 1 15.23 -120.80 88.05 o -10 4 1 33.07 -111.60 92.33 o -9 4 1 994.37 1001.76 137.16 o -8 4 1 3763.10 3265.27 175.45 o -7 4 1 9408.29 9177.48 369.21 o -6 4 1 5206.33 5089.97 150.34 o -5 4 1 12506.56 12474.36 329.88 o -4 4 1 34891.71 35902.33 769.14 o -3 4 1 23089.43 23677.21 703.30 o -2 4 1 36356.26 36017.31 647.93 o -1 4 1 28748.74 26997.55 739.84 o 0 4 1 26401.79 26222.06 527.36 o 1 4 1 39494.73 41858.36 727.91 o 2 4 1 34583.84 36699.20 758.99 o 3 4 1 18503.20 20255.89 507.15 o 4 4 1 24444.13 24902.94 675.40 o 5 4 1 4934.32 4586.87 145.12 o 6 4 1 3603.27 3160.77 150.99 o 7 4 1 2324.43 2371.75 161.01 o 8 4 1 7.48 -92.22 74.80 o 9 4 1 1.02 -123.60 85.88 o 10 4 1 141.51 78.02 104.18 o 11 4 1 1089.39 1052.92 164.61 o 12 4 1 1965.05 2136.12 204.23 o 13 4 1 3710.69 3510.10 232.92 o 14 4 1 5924.07 6014.81 290.96 o 15 4 1 6441.03 6264.00 311.52 o 16 4 1 6465.05 6259.29 322.31 o 17 4 1 4510.83 4704.94 300.72 o 18 4 1 3741.33 3447.35 739.00 o -17 5 1 1217.50 1309.48 457.38 o -16 5 1 2003.07 2524.32 282.21 o -15 5 1 2101.59 2493.75 469.20 o -14 5 1 1814.88 2388.04 506.56 o -13 5 1 2188.29 2856.00 241.65 o -12 5 1 3716.96 3733.59 227.35 o -11 5 1 3070.95 3340.57 210.55 o -10 5 1 9608.52 9388.17 317.81 o -9 5 1 9653.51 9425.06 312.05 o -8 5 1 6481.49 6562.27 258.52 o -7 5 1 6043.77 6485.27 376.93 o -6 5 1 3229.39 3499.10 231.30 o -5 5 1 3287.79 3177.85 161.40 o -4 5 1 2882.51 2815.40 155.42 o -3 5 1 2109.40 1866.88 213.72 o -2 5 1 637.98 465.95 108.34 o -1 5 1 91.28 -3.39 76.26 o 0 5 1 286.43 227.41 96.12 o 1 5 1 705.90 581.18 193.74 o 2 5 1 2470.48 2429.63 180.18 o 3 5 1 3951.98 4195.79 312.66 o 4 5 1 3439.21 3648.48 172.79 o 5 5 1 8859.06 8607.71 364.72 o 6 5 1 7289.27 7235.56 320.59 o 7 5 1 8458.60 7954.95 411.37 o 8 5 1 7946.82 7238.41 340.57 o 9 5 1 8988.64 9226.55 308.99 o 10 5 1 5947.69 6226.05 267.92 o 11 5 1 4209.15 4445.60 238.99 o 12 5 1 2862.02 3298.37 238.28 o 13 5 1 1083.54 1431.32 194.03 o 14 5 1 1211.53 1343.06 199.49 o 15 5 1 1052.66 1185.73 208.71 o 16 5 1 513.73 910.08 196.73 o -15 6 1 470.50 801.90 193.29 o -14 6 1 320.37 123.69 169.68 o -13 6 1 321.69 292.78 237.70 o -12 6 1 72.05 119.06 170.39 o -11 6 1 131.45 38.06 239.90 o -10 6 1 930.01 922.56 271.92 o -9 6 1 593.50 488.18 236.96 o -8 6 1 668.87 965.47 270.46 o -7 6 1 1928.26 2156.08 328.89 o -6 6 1 1544.56 1800.70 371.94 o -5 6 1 2040.79 2173.87 510.54 o -4 6 1 2465.03 2495.48 299.72 o -3 6 1 2030.01 2216.61 291.66 o -2 6 1 3753.34 3277.97 219.44 o -1 6 1 5213.52 4781.00 249.05 o 0 6 1 2117.51 2526.62 321.77 o 1 6 1 716.89 902.36 239.68 o 2 6 1 458.55 658.66 150.29 o 3 6 1 1311.55 1461.51 192.47 o 4 6 1 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454.50 o 8 7 1 7831.19 8019.74 644.27 o 9 7 1 9151.81 9429.25 455.66 o 10 7 1 8252.95 8642.11 508.61 o 11 7 1 5969.77 6153.85 392.53 o 12 7 1 5962.38 5780.03 387.26 o 13 7 1 3937.81 4508.52 517.30 o -10 8 1 151.96 -82.37 163.29 o -9 8 1 325.52 217.89 186.75 o -8 8 1 588.46 606.37 192.77 o -7 8 1 1316.27 1282.93 222.59 o -6 8 1 557.13 540.77 182.87 o -5 8 1 654.98 978.52 602.47 o -4 8 1 1683.93 1762.03 276.42 o -3 8 1 1346.98 1743.33 404.60 o -2 8 1 2725.59 2795.85 381.01 o -1 8 1 2926.90 2574.29 227.68 o 0 8 1 923.58 906.57 278.73 o 1 8 1 1152.30 872.48 219.70 o 2 8 1 600.42 864.99 238.22 o 3 8 1 535.13 897.78 528.16 o 4 8 1 731.57 959.68 189.66 o 5 8 1 150.67 156.49 165.79 o 6 8 1 197.71 321.25 167.62 o 7 8 1 63.60 -189.31 145.37 o 8 8 1 53.20 -8.69 161.29 o 9 8 1 1.51 23.07 171.41 o 10 8 1 26.17 -128.40 186.11 o -5 9 1 153.97 247.32 210.70 o -4 9 1 186.66 307.12 263.35 o -3 9 1 414.71 549.93 173.46 o -2 9 1 29.33 -125.82 147.59 o -1 9 1 12.26 -88.34 162.24 o 0 9 1 32.25 -101.93 98.90 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