#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:41:17 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181275 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/53/2235398.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_2235398_Fobs loop_ _publ_author_name 'Zhu, Hong-lin' _publ_section_title ; Poly[[triaqua(\m~3~-pyridine-2,4,6-tricarboxylato)terbium(III)] monohydrate] ; _journal_coeditor_code CV5315 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1017 _journal_volume 68 _journal_year 2012 _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 96.427 _cell_angle_gamma 90.000 _cell_length_a 11.9364 _cell_length_b 7.3343 _cell_length_c 13.5158 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.7718 _cod_data_source_file cv5315Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [Tb(ptc)(H2O)3].H2O in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 277.94 _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 58417.58 48836.91 2745.82 o 3 0 0 20044.35 18436.67 949.97 o 4 0 0 10788.80 9531.46 401.39 o 5 0 0 32506.17 27803.86 1614.44 o 6 0 0 3002.81 2716.87 86.60 o 7 0 0 32209.14 31213.09 2038.17 o 8 0 0 119.22 114.65 13.36 o 9 0 0 17780.73 17303.60 921.13 o 10 0 0 20947.05 22436.04 1378.94 o 11 0 0 7018.48 7251.73 282.61 o 12 0 0 15375.10 15707.75 950.62 o 13 0 0 811.30 931.49 74.91 o 14 0 0 11038.96 12013.98 688.77 o 15 0 0 3.97 21.53 20.02 o 2 1 0 2689.78 2873.63 67.72 o 3 1 0 5189.44 5133.48 98.11 o 4 1 0 28883.32 30002.70 1375.38 o 5 1 0 2857.03 2618.15 79.13 o 6 1 0 42054.84 41169.89 2308.61 o 7 1 0 496.12 500.00 22.60 o 8 1 0 20937.44 20186.99 803.38 o 9 1 0 1077.20 1074.63 36.45 o 10 1 0 10560.92 10629.00 401.06 o 11 1 0 8063.80 8365.65 305.97 o 12 1 0 4525.41 4882.64 163.08 o 13 1 0 11030.67 11490.89 484.85 o 14 1 0 93.92 88.95 19.96 o 15 1 0 8737.73 9817.76 518.64 o 0 2 0 5773.96 5932.05 235.67 o 1 2 0 1270.38 1328.14 31.56 o 2 2 0 41660.04 47779.71 3108.67 o 3 2 0 9215.28 8907.08 264.40 o 4 2 0 3093.92 2795.16 65.57 o 5 2 0 29106.46 31008.21 1389.49 o 6 2 0 3312.23 3513.03 142.15 o 7 2 0 33971.11 34135.32 1897.83 o 8 2 0 118.01 129.89 16.15 o 9 2 0 15971.50 15645.24 836.30 o 10 2 0 2499.18 2393.16 92.88 o 11 2 0 3090.96 2906.87 105.46 o 12 2 0 10022.16 10314.74 418.51 o 13 2 0 672.52 722.45 36.34 o 14 2 0 6387.91 6815.87 262.36 o 15 2 0 240.18 276.98 26.38 o 1 3 0 24293.15 25176.79 1243.86 o 2 3 0 27.05 56.24 9.03 o 3 3 0 37434.61 39388.66 2452.05 o 4 3 0 9088.40 8685.92 282.28 o 5 3 0 3299.26 3279.04 91.37 o 6 3 0 16646.92 16301.63 630.90 o 7 3 0 212.88 252.04 17.51 o 8 3 0 15209.76 15084.67 612.70 o 9 3 0 1268.25 1262.04 76.65 o 10 3 0 5794.16 5710.47 270.34 o 11 3 0 5267.49 5251.88 194.74 o 12 3 0 1283.78 1286.79 48.21 o 13 3 0 8546.55 8790.29 358.33 o 14 3 0 43.74 48.02 13.91 o 0 4 0 20225.73 21839.08 1499.94 o 1 4 0 155.86 310.65 63.58 o 2 4 0 8826.13 9411.74 381.03 o 3 4 0 3107.70 3260.86 119.35 o 4 4 0 6958.01 7115.55 242.86 o 5 4 0 11072.87 11317.70 451.85 o 6 4 0 158.40 180.17 14.76 o 7 4 0 9518.91 9563.27 345.21 o 8 4 0 986.26 940.91 32.39 o 9 4 0 5066.67 4945.93 198.53 o 10 4 0 3679.19 3559.82 162.43 o 11 4 0 1880.61 1849.45 83.96 o 12 4 0 3914.55 3847.56 145.38 o 13 4 0 182.71 193.55 21.35 o 1 5 0 4288.17 4447.90 161.31 o 2 5 0 265.66 304.70 26.19 o 3 5 0 1536.86 1592.19 60.72 o 4 5 0 3000.11 3230.79 114.69 o 5 5 0 1126.50 1180.71 69.21 o 6 5 0 4368.28 4323.74 161.15 o 7 5 0 59.89 65.39 14.11 o 8 5 0 1760.40 1729.13 71.92 o 9 5 0 12.92 34.68 9.45 o 10 5 0 1068.08 1125.27 53.84 o 11 5 0 190.36 188.43 24.35 o 12 5 0 761.87 830.10 61.82 o 13 5 0 1111.05 1141.28 81.01 o 0 6 0 2065.45 2029.00 118.36 o 1 6 0 1562.95 1563.76 68.95 o 2 6 0 528.69 559.31 38.86 o 3 6 0 937.20 969.53 51.90 o 4 6 0 9.25 18.22 11.13 o 5 6 0 838.39 921.72 47.70 o 6 6 0 250.28 256.25 23.23 o 7 6 0 1530.69 1474.78 80.54 o 8 6 0 1.69 16.44 11.04 o 9 6 0 665.60 688.84 39.12 o 10 6 0 2.68 31.96 13.92 o 11 6 0 4.87 2.31 11.39 o 1 7 0 45.73 129.87 47.49 o 2 7 0 51.02 59.74 15.64 o 3 7 0 5.01 25.23 14.52 o 4 7 0 1290.20 1331.80 74.97 o 5 7 0 65.13 87.10 17.90 o 6 7 0 364.95 338.88 34.83 o 7 7 0 52.90 64.34 18.16 o 8 7 0 32.94 32.96 14.01 o 9 7 0 13.61 13.43 12.32 o 10 7 0 1.67 14.22 15.21 o 0 8 0 595.55 689.67 69.49 o 1 8 0 109.49 126.34 24.40 o 2 8 0 64.93 60.97 22.17 o 3 8 0 84.53 90.19 20.34 o 4 8 0 34.34 42.62 17.60 o 5 8 0 385.18 395.83 42.52 o 6 8 0 64.96 69.28 21.59 o 7 8 0 168.77 212.25 31.49 o 8 8 0 6.15 17.48 13.68 o 1 9 0 1872.96 1833.47 114.16 o 2 9 0 184.75 179.93 30.56 o 3 9 0 1479.41 1356.16 119.59 o 4 9 0 401.24 599.96 120.97 o -15 1 1 189.13 145.20 49.39 o -14 1 1 100.29 82.54 19.88 o -13 1 1 132.07 152.25 21.27 o -12 1 1 9.42 13.12 9.43 o -11 1 1 2410.27 2503.05 90.55 o -10 1 1 4082.29 4238.69 133.08 o -9 1 1 26.10 30.01 8.93 o -8 1 1 167.04 225.51 14.67 o -7 1 1 19.22 20.32 5.64 o -6 1 1 9959.08 9979.53 312.57 o -5 1 1 280.92 368.01 22.11 o -4 1 1 2371.05 2599.31 127.90 o -3 1 1 8.14 21.26 5.72 o -2 1 1 4372.74 4297.30 97.10 o -1 1 1 5869.06 6238.97 322.60 o 0 1 1 89.50 144.06 10.47 o 1 1 1 9495.88 11663.69 335.25 o 2 1 1 65.41 74.72 3.68 o 3 1 1 10614.84 11368.76 277.55 o 4 1 1 6184.15 6130.51 138.85 o 5 1 1 8869.44 9256.69 235.29 o 6 1 1 7230.59 7530.47 230.47 o 7 1 1 276.19 305.31 13.40 o 8 1 1 398.42 462.29 31.25 o 9 1 1 394.35 405.34 30.99 o 10 1 1 34.50 46.20 13.01 o 11 1 1 1185.49 1188.19 52.14 o 12 1 1 233.38 282.84 23.30 o 13 1 1 148.25 117.78 32.60 o 14 1 1 9.01 9.72 10.11 o 15 1 1 1002.06 1045.63 64.29 o -15 2 1 216.01 255.60 38.13 o -14 2 1 2252.44 2545.37 117.29 o -13 2 1 10.56 17.28 9.03 o -12 2 1 3122.63 3257.12 119.20 o -11 2 1 957.11 937.47 39.34 o -10 2 1 3014.40 2929.36 89.67 o -9 2 1 605.22 644.52 32.32 o -8 2 1 427.97 416.55 19.57 o -7 2 1 4507.79 4496.72 191.41 o -6 2 1 166.29 226.27 21.32 o -5 2 1 10193.26 10206.78 312.71 o -4 2 1 2807.82 2864.24 73.67 o -3 2 1 344.02 367.08 19.77 o -2 2 1 827.19 685.78 24.42 o -1 2 1 291.57 303.11 14.04 o 0 2 1 4615.85 5175.08 142.36 o 1 2 1 6117.79 6770.95 185.21 o 2 2 1 7242.75 7294.28 211.20 o 3 2 1 555.00 539.31 13.94 o 4 2 1 3633.47 3591.13 75.65 o 5 2 1 19574.65 20586.04 750.97 o 6 2 1 627.92 781.21 34.48 o 7 2 1 5841.85 5644.18 240.91 o 8 2 1 70.81 110.77 10.71 o 9 2 1 909.04 877.12 39.79 o 10 2 1 111.79 118.54 10.89 o 11 2 1 4833.01 4655.55 155.18 o 12 2 1 1902.15 1943.90 67.81 o 13 2 1 1221.55 1267.41 58.74 o 14 2 1 732.32 794.19 44.50 o -14 3 1 38.10 67.79 16.77 o -13 3 1 3653.97 3772.82 136.46 o -12 3 1 399.54 398.10 22.54 o -11 3 1 4843.64 4699.46 188.38 o -10 3 1 836.19 927.55 55.25 o -9 3 1 4098.74 4066.72 201.12 o -8 3 1 7554.83 7151.75 302.37 o -7 3 1 649.56 647.11 23.32 o -6 3 1 7909.79 7517.21 293.21 o -5 3 1 378.58 331.97 22.70 o -4 3 1 16332.35 16593.47 717.21 o -3 3 1 3843.05 3964.65 111.56 o -2 3 1 1168.04 1189.49 33.13 o -1 3 1 13943.03 14552.55 553.80 o 0 3 1 2416.52 2751.59 75.27 o 1 3 1 21497.33 22162.20 1013.98 o 2 3 1 1683.89 1956.12 51.65 o 3 3 1 15921.98 16249.29 670.08 o 4 3 1 877.05 900.92 26.58 o 5 3 1 5627.16 5958.88 155.43 o 6 3 1 9895.33 10165.41 299.26 o 7 3 1 3499.72 3709.64 98.77 o 8 3 1 4882.50 4903.08 166.42 o 9 3 1 332.57 355.38 24.15 o 10 3 1 5997.77 5747.91 273.24 o 11 3 1 901.49 961.11 47.43 o 12 3 1 3555.25 3638.09 135.86 o 13 3 1 3817.45 3890.49 156.11 o 14 3 1 1155.48 1200.14 56.67 o -14 4 1 4620.38 4741.69 199.16 o -13 4 1 155.24 200.58 20.96 o -12 4 1 6175.80 6219.13 251.04 o -11 4 1 117.82 143.26 17.36 o -10 4 1 5864.62 5808.11 272.48 o -9 4 1 5671.74 5471.44 187.28 o -8 4 1 3446.23 3483.39 107.42 o -7 4 1 16728.59 16141.71 829.39 o -6 4 1 26.52 33.44 10.30 o -5 4 1 19348.34 19496.31 986.72 o -4 4 1 2305.52 2366.18 80.12 o -3 4 1 12851.85 12997.74 541.40 o -2 4 1 13713.00 14529.31 636.33 o -1 4 1 5143.12 5427.84 180.51 o 0 4 1 20433.17 21414.01 1028.90 o 1 4 1 110.14 267.38 60.50 o 2 4 1 19841.63 21165.44 1040.01 o 3 4 1 2215.59 2330.32 80.14 o 4 4 1 6769.61 7277.31 248.05 o 5 4 1 6279.08 6348.34 211.94 o 6 4 1 7766.73 7867.19 256.68 o 7 4 1 10035.53 9668.27 332.67 o 8 4 1 952.76 979.00 35.53 o 9 4 1 14510.89 13727.27 576.86 o 10 4 1 1893.88 1799.22 72.35 o 11 4 1 4231.69 4039.73 166.97 o 12 4 1 3250.59 3294.47 140.37 o 13 4 1 2044.27 2113.12 92.92 o -13 5 1 7857.73 7849.02 363.57 o -12 5 1 666.92 662.06 64.72 o -11 5 1 7872.98 7911.95 348.54 o -10 5 1 3622.91 3422.51 132.90 o -9 5 1 5322.60 5097.72 177.46 o -8 5 1 12272.76 10481.55 757.64 o -7 5 1 593.05 628.23 43.56 o -6 5 1 21340.08 21333.15 1177.27 o -5 5 1 125.46 157.57 17.16 o -4 5 1 12765.41 12953.29 571.70 o -3 5 1 5658.98 5912.70 230.14 o -2 5 1 7551.35 7369.99 276.13 o -1 5 1 16056.66 16343.40 778.47 o 0 5 1 203.44 341.75 38.71 o 1 5 1 18623.54 19701.91 1007.73 o 2 5 1 3349.19 3361.93 116.83 o 3 5 1 10824.78 11407.49 493.84 o 4 5 1 9228.80 9700.64 390.93 o 5 5 1 6745.73 6635.36 262.03 o 6 5 1 9735.10 9607.79 412.66 o 7 5 1 1706.83 1689.31 65.14 o 8 5 1 16438.29 15928.06 638.49 o 9 5 1 253.20 231.23 18.51 o 10 5 1 6156.09 6056.43 258.14 o 11 5 1 3208.28 3082.61 146.01 o 12 5 1 3382.32 3217.91 159.98 o -11 6 1 2821.65 2785.25 177.22 o -10 6 1 5527.56 5221.95 199.49 o -9 6 1 4687.75 4564.57 156.89 o -8 6 1 1685.42 1678.97 84.84 o -7 6 1 13668.01 13272.11 663.80 o -6 6 1 26.12 27.82 20.00 o -5 6 1 14422.15 14773.42 765.44 o -4 6 1 2797.55 2832.93 155.69 o -3 6 1 13186.17 13383.80 633.68 o -2 6 1 10710.14 10728.53 473.91 o -1 6 1 6368.01 6554.73 345.65 o 0 6 1 24138.52 24606.98 1462.77 o 1 6 1 614.14 708.51 40.24 o 2 6 1 20298.97 21378.30 1176.13 o 3 6 1 3155.52 3256.74 129.07 o 4 6 1 9902.47 10310.80 480.80 o 5 6 1 6505.52 6695.97 275.02 o 6 6 1 3315.46 3364.38 142.58 o 7 6 1 12698.03 12664.47 643.85 o 8 6 1 164.06 174.21 22.30 o 9 6 1 9019.11 8753.08 325.47 o 10 6 1 1071.79 1024.70 47.49 o 11 6 1 7287.77 6641.27 425.65 o -10 7 1 4251.92 4008.19 188.12 o -9 7 1 2168.01 2173.55 107.92 o -8 7 1 4509.62 4496.99 243.20 o -7 7 1 704.00 738.02 67.37 o -6 7 1 6590.16 6388.53 307.91 o -5 7 1 28.88 54.77 31.04 o -4 7 1 13153.88 13496.60 764.17 o -3 7 1 2913.84 2935.31 145.17 o -2 7 1 9399.98 9764.82 481.01 o -1 7 1 13690.96 14070.57 712.09 o 0 7 1 1352.94 1378.12 70.53 o 1 7 1 15356.90 15815.09 821.29 o 2 7 1 20.71 28.39 14.10 o 3 7 1 10659.67 10731.97 534.28 o 4 7 1 1733.78 1811.69 89.28 o 5 7 1 7836.58 8112.54 377.71 o 6 7 1 11041.15 11285.18 594.20 o 7 7 1 1021.76 1062.55 67.16 o 8 7 1 9364.91 9269.31 406.93 o 9 7 1 336.38 343.59 27.69 o 10 7 1 8120.51 7384.38 338.09 o -8 8 1 2097.72 2061.88 135.48 o -7 8 1 6998.07 6973.29 376.63 o -6 8 1 186.95 184.74 29.77 o -5 8 1 9462.07 9156.64 499.11 o -4 8 1 1809.36 1839.65 110.30 o -3 8 1 3733.37 3872.88 202.28 o -2 8 1 4126.13 4148.32 223.03 o -1 8 1 1457.12 1515.47 83.10 o 0 8 1 7247.19 7342.06 432.06 o 1 8 1 112.11 116.76 21.41 o 2 8 1 9455.48 9614.33 494.92 o 3 8 1 1425.24 1449.40 88.83 o 4 8 1 8143.32 8254.71 475.40 o 5 8 1 7099.64 7225.41 390.26 o 6 8 1 1469.24 1651.92 100.10 o 7 8 1 3962.40 4019.00 224.99 o 8 8 1 205.97 208.53 35.00 o -4 9 1 6784.80 6425.08 366.24 o -3 9 1 4463.10 4269.51 243.25 o -2 9 1 4030.32 4192.30 471.88 o -1 9 1 5643.81 5841.36 324.25 o 0 9 1 733.39 742.02 61.90 o 1 9 1 4670.74 4713.32 253.76 o 2 9 1 169.61 134.38 34.95 o 3 9 1 5965.33 6120.31 436.48 o 4 9 1 1888.99 2000.40 131.04 o -15 0 2 4806.41 5820.47 519.34 o -14 0 2 8261.52 9454.77 693.43 o -13 0 2 763.32 854.58 53.96 o -12 0 2 15307.24 15323.01 928.95 o -11 0 2 5518.61 5659.47 273.72 o -10 0 2 13020.84 13577.95 883.50 o -9 0 2 8206.33 8145.68 477.17 o -8 0 2 10819.51 11094.64 622.96 o -7 0 2 19690.43 17683.84 1116.53 o -6 0 2 6122.06 5201.53 246.86 o -5 0 2 43841.10 40695.71 3548.98 o -4 0 2 7705.66 7142.76 287.13 o -3 0 2 44701.61 39568.70 3220.31 o 0 0 2 41194.45 50746.39 4164.10 o 1 0 2 2379.50 2909.75 77.57 o 2 0 2 36804.21 41524.33 2232.15 o 3 0 2 13447.17 12640.79 642.68 o 4 0 2 44106.68 41035.20 2402.24 o 5 0 2 12777.84 11258.34 587.58 o 6 0 2 33748.02 29413.04 1834.85 o 7 0 2 18258.33 16265.42 1063.74 o 8 0 2 6680.04 6456.94 263.28 o 9 0 2 16313.75 15762.37 818.02 o 10 0 2 1324.03 1277.58 45.06 o 11 0 2 9853.57 9513.54 384.68 o 12 0 2 3348.08 3515.33 128.74 o 13 0 2 8651.06 8897.77 367.59 o 14 0 2 3355.01 3651.89 218.97 o -15 1 2 5951.87 6751.23 313.63 o -14 1 2 2947.44 3446.83 175.75 o -13 1 2 11549.93 12524.84 661.66 o -12 1 2 98.06 140.34 29.26 o -11 1 2 18574.39 19712.98 932.92 o -10 1 2 2249.59 2370.69 74.28 o -9 1 2 21333.06 21657.73 1055.82 o -8 1 2 10731.43 10795.22 389.34 o -7 1 2 9347.94 9148.88 273.24 o -6 1 2 31620.10 31101.64 1539.08 o -5 1 2 65.91 157.89 18.99 o -4 1 2 30196.50 29356.97 2053.99 o -3 1 2 6901.12 6708.39 249.56 o -2 1 2 41007.16 42417.24 2612.67 o -1 1 2 34924.32 39933.51 2226.76 o 0 1 2 17162.78 20115.66 766.08 o 1 1 2 77249.23 94113.13 7133.40 o 2 1 2 79.45 136.13 5.81 o 3 1 2 27637.32 30188.15 1175.21 o 4 1 2 6659.35 6985.55 260.04 o 5 1 2 25783.25 25266.24 915.68 o 6 1 2 18838.82 18704.43 601.55 o 7 1 2 11679.24 11180.49 325.78 o 8 1 2 22589.29 21474.00 793.88 o 9 1 2 52.60 88.52 11.56 o 10 1 2 19257.83 17522.96 1071.27 o 11 1 2 5510.97 5529.03 246.66 o 12 1 2 9204.20 9348.73 409.14 o 13 1 2 3685.40 3805.08 130.73 o 14 1 2 3711.73 4026.63 137.34 o -15 2 2 4754.05 5071.33 322.90 o -14 2 2 5102.63 5520.34 215.09 o -13 2 2 676.77 692.99 38.54 o -12 2 2 8617.96 9014.36 354.01 o -11 2 2 76.29 101.78 11.25 o -10 2 2 10079.32 10114.55 337.65 o -9 2 2 4368.71 4168.88 207.34 o -8 2 2 8817.73 8640.46 398.68 o -7 2 2 13150.55 12783.87 456.19 o -6 2 2 3328.69 3406.87 129.39 o -5 2 2 34493.80 35126.41 1870.69 o -4 2 2 816.27 870.93 27.87 o -3 2 2 41771.82 44812.90 2954.91 o -2 2 2 21549.24 21209.58 944.24 o -1 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