#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/86/2218604.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_2218604_Fobs loop_ _publ_author_name 'Shi-Zhu, Liu' _publ_section_title ; Poly[[triaquatri-\m~5~-tartrato-dilanthanum(III)] dihydrate] ; _journal_coeditor_code BH2174 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m933 _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 127.801 _cell_angle_gamma 90.000 _cell_length_a 12.6271 _cell_length_b 12.9273 _cell_length_c 16.6556 _exptl_crystal_F_000 1568.00 _reflns_d_resolution_high 0.8347 _[local]_cod_data_source_file bh2174Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c in P21/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 449.89 _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 0 246.93 322.06 46.86 o 2 0 0 102356.28 109351.51 1514.93 o 3 0 0 718.21 572.19 38.42 o 4 0 0 38657.25 39151.88 674.86 o 5 0 0 16527.28 17422.96 357.47 o 6 0 0 291.57 374.73 47.71 o 7 0 0 17306.52 18377.16 591.21 o 8 0 0 107.15 153.51 75.62 o 9 0 0 16307.26 17270.07 900.88 o 10 0 0 4156.93 4053.10 484.50 o 1 1 0 2449.54 2603.79 51.46 o 2 1 0 51313.95 52693.43 567.09 o 3 1 0 86.46 107.94 15.76 o 4 1 0 152450.11 152215.16 1449.60 o 5 1 0 4825.36 4935.06 96.85 o 6 1 0 41936.21 42694.44 548.59 o 7 1 0 389.52 299.15 51.05 o 8 1 0 13004.65 13625.12 432.06 o 9 1 0 1161.24 1320.70 165.51 o 10 1 0 14404.12 14396.06 878.87 o 0 2 0 105878.77 114332.30 1570.72 o 1 2 0 4331.99 5110.45 95.19 o 2 2 0 25320.69 24546.43 378.44 o 3 2 0 310.90 176.01 20.99 o 4 2 0 8612.83 7996.16 116.94 o 5 2 0 2710.50 2562.12 87.07 o 6 2 0 1870.54 1899.56 88.59 o 7 2 0 12264.45 11841.20 289.60 o 8 2 0 908.68 817.36 84.55 o 9 2 0 17145.63 15618.50 631.44 o 10 2 0 5625.23 5355.37 400.72 o 11 2 0 7853.39 7242.57 700.73 o 1 3 0 322.28 314.10 28.11 o 2 3 0 22134.59 21755.28 306.86 o 3 3 0 27530.16 29112.96 359.56 o 4 3 0 21469.30 22791.70 256.54 o 5 3 0 14038.58 14183.08 173.48 o 6 3 0 16546.92 16343.03 244.43 o 7 3 0 7428.85 7313.94 194.79 o 8 3 0 3955.48 3946.05 242.72 o 9 3 0 398.13 296.77 100.40 o 10 3 0 3786.67 3835.41 251.66 o 11 3 0 2554.90 2009.10 411.09 o 0 4 0 44054.76 45267.54 705.12 o 1 4 0 22324.81 22413.73 299.60 o 2 4 0 22502.52 22439.88 290.88 o 3 4 0 3366.21 3531.72 96.38 o 4 4 0 3080.47 3275.26 111.69 o 5 4 0 411.72 406.69 43.49 o 6 4 0 1112.42 1153.55 64.29 o 7 4 0 2827.13 2786.90 113.71 o 8 4 0 13136.39 13245.74 336.12 o 9 4 0 3962.62 4184.51 275.76 o 10 4 0 4947.02 4612.16 220.64 o 11 4 0 4334.83 4758.39 356.44 o 1 5 0 2329.86 2316.27 127.60 o 2 5 0 18171.72 18844.79 261.49 o 3 5 0 23422.66 23721.22 332.45 o 4 5 0 21954.24 22304.74 323.52 o 5 5 0 19336.18 20278.87 330.81 o 6 5 0 12983.44 12916.14 280.98 o 7 5 0 13525.40 13509.36 345.27 o 8 5 0 376.62 418.49 60.66 o 9 5 0 4523.19 4452.77 317.31 o 10 5 0 616.84 538.98 224.58 o 11 5 0 309.63 326.45 98.80 o 0 6 0 1141.26 1651.09 109.30 o 1 6 0 83469.45 86378.63 1044.86 o 2 6 0 10580.36 11937.59 219.60 o 3 6 0 55803.17 56899.89 685.30 o 4 6 0 738.40 737.01 58.78 o 5 6 0 9005.13 8513.29 229.48 o 6 6 0 6099.41 6151.76 196.69 o 7 6 0 42.19 49.43 44.05 o 8 6 0 14047.01 13499.12 309.03 o 9 6 0 6021.25 5836.14 310.54 o 10 6 0 4132.45 4552.21 329.23 o 11 6 0 4247.66 4654.49 333.05 o 1 7 0 5437.30 5365.18 201.49 o 2 7 0 9648.31 10113.52 185.98 o 3 7 0 23495.08 24243.36 478.62 o 4 7 0 219.53 80.88 46.93 o 5 7 0 45065.35 44577.60 714.01 o 6 7 0 1116.77 998.35 99.25 o 7 7 0 30299.85 29993.61 547.20 o 8 7 0 1217.75 1047.53 189.60 o 9 7 0 14436.56 14957.18 389.06 o 10 7 0 2789.71 3206.23 274.05 o 0 8 0 73.47 17.66 93.93 o 1 8 0 48850.27 48773.54 586.50 o 2 8 0 4257.77 4068.77 125.08 o 3 8 0 30767.91 30329.25 545.43 o 4 8 0 2920.29 2890.83 161.58 o 5 8 0 9079.09 8856.81 262.62 o 6 8 0 17801.65 17951.93 403.92 o 7 8 0 1.30 -22.76 51.59 o 8 8 0 5343.82 5499.55 250.95 o 9 8 0 2397.66 2866.87 191.90 o 10 8 0 3459.28 3360.91 258.61 o 1 9 0 551.31 578.19 75.08 o 2 9 0 6664.76 6546.54 226.43 o 3 9 0 6755.51 7062.00 236.25 o 4 9 0 1439.50 1556.31 135.90 o 5 9 0 23764.21 23115.67 486.41 o 6 9 0 822.93 975.87 113.42 o 7 9 0 12058.47 11341.12 367.17 o 8 9 0 942.95 885.59 127.84 o 9 9 0 9540.57 10037.04 355.84 o 0 10 0 2203.63 2210.94 194.69 o 1 10 0 19745.18 20216.23 425.35 o 2 10 0 1.76 50.18 57.58 o 3 10 0 10723.67 10483.10 308.87 o 4 10 0 1747.29 2044.81 162.51 o 5 10 0 4426.60 4457.12 364.04 o 6 10 0 15628.56 15484.24 652.34 o 7 10 0 0.54 33.65 73.05 o 8 10 0 2018.72 1961.03 188.56 o 9 10 0 1918.87 1844.37 196.69 o 1 11 0 392.57 476.61 99.18 o 2 11 0 4001.26 4018.85 236.37 o 3 11 0 10621.84 9986.16 316.49 o 4 11 0 2095.06 1855.67 164.56 o 5 11 0 9554.21 9969.88 368.60 o 6 11 0 813.80 971.32 155.87 o 7 11 0 6168.92 6412.13 322.59 o 8 11 0 1.84 84.66 89.50 o 1 12 0 9550.61 8793.77 372.41 o 2 12 0 4843.32 4813.74 271.53 o 3 12 0 2673.66 2633.80 220.86 o 4 12 0 2451.90 2441.77 219.07 o 5 12 0 689.91 575.83 122.46 o 6 12 0 5.12 -7.87 81.67 o 7 12 0 1802.36 2075.86 214.77 o 1 13 0 22.38 -36.18 153.81 o 2 13 0 549.21 505.70 234.57 o 3 13 0 392.53 310.31 127.43 o 4 13 0 4010.30 4287.81 332.39 o 5 13 0 439.43 254.22 123.22 o 6 13 0 8109.53 7325.09 395.01 o 2 14 0 14822.30 15574.74 985.08 o 3 14 0 2931.33 3266.90 378.76 o 4 14 0 3687.11 3832.33 503.94 o 5 14 0 2156.94 1710.36 565.71 o 2 15 0 1302.78 930.50 336.40 o -10 1 1 401.48 549.24 236.54 o -9 1 1 2448.04 2517.21 211.72 o -8 1 1 1596.76 1778.56 113.78 o -7 1 1 1754.49 1831.12 106.57 o -6 1 1 9980.68 10385.76 192.86 o -5 1 1 13222.07 13474.34 219.56 o -4 1 1 41288.06 45373.60 507.18 o -3 1 1 1375.00 1197.63 53.79 o -2 1 1 3244.84 3246.14 60.05 o -1 1 1 942.79 1547.57 48.43 o 0 1 1 1.21 -28.83 19.22 o 1 1 1 441.22 324.15 25.56 o 2 1 1 186.25 106.40 25.01 o 3 1 1 1125.45 1322.43 52.12 o 4 1 1 826.11 801.01 47.46 o 5 1 1 1274.30 1356.65 54.65 o 6 1 1 105.53 121.26 31.00 o 7 1 1 710.18 655.56 47.14 o 8 1 1 5976.89 6210.67 203.23 o 9 1 1 2404.28 2548.99 279.56 o 10 1 1 689.62 893.47 297.68 o -11 2 1 93.74 -136.04 144.72 o -10 2 1 487.06 347.97 122.67 o -9 2 1 995.07 1044.32 157.58 o -8 2 1 4486.68 4658.52 154.90 o -7 2 1 3092.86 3206.34 86.74 o -6 2 1 3309.24 3412.05 100.62 o -5 2 1 6979.41 6858.64 153.42 o -4 2 1 27355.95 28368.17 280.61 o -3 2 1 585.69 645.46 32.33 o -2 2 1 43109.34 43709.35 646.85 o -1 2 1 16530.72 17189.80 228.83 o 0 2 1 27440.05 29794.21 339.40 o 1 2 1 6545.97 7068.85 184.08 o 2 2 1 14790.51 14985.62 218.95 o 3 2 1 25357.15 26140.45 323.16 o 4 2 1 9360.10 9608.09 151.62 o 5 2 1 13279.17 13175.33 178.59 o 6 2 1 1679.03 1609.02 71.91 o 7 2 1 8365.51 8404.82 173.59 o 8 2 1 387.77 466.10 94.55 o 9 2 1 1867.70 1893.57 138.64 o 10 2 1 88.14 76.38 197.40 o 11 2 1 265.24 -54.59 210.09 o -12 3 1 3917.48 3902.89 582.67 o -11 3 1 5583.25 5905.16 501.36 o -10 3 1 9320.07 9526.80 415.04 o -9 3 1 9852.56 9562.76 280.45 o -8 3 1 19860.16 20215.26 407.67 o -7 3 1 7146.64 7133.36 179.99 o -6 3 1 8483.94 8599.24 125.36 o -5 3 1 2822.15 2810.70 66.64 o -4 3 1 17498.35 17476.11 209.43 o -3 3 1 38.57 106.94 19.84 o -2 3 1 12993.53 12881.54 204.53 o -1 3 1 1503.31 1300.33 73.10 o 0 3 1 11793.95 11469.49 166.84 o 1 3 1 44.59 6.96 16.61 o 2 3 1 8120.29 8252.00 158.87 o 3 3 1 1073.49 1210.29 60.31 o 4 3 1 16347.17 17053.81 231.34 o 5 3 1 777.94 864.85 47.59 o 6 3 1 4444.76 4526.23 114.75 o 7 3 1 3545.46 3593.08 116.03 o 8 3 1 13160.89 13172.92 334.17 o 9 3 1 4933.65 5084.08 374.37 o 10 3 1 2386.22 2875.80 179.61 o 11 3 1 5332.10 6728.23 737.12 o -11 4 1 69.56 -60.47 95.59 o -10 4 1 954.23 911.53 128.50 o -9 4 1 1975.18 2235.61 125.68 o -8 4 1 29.25 23.30 45.24 o -7 4 1 5468.39 5496.35 126.23 o -6 4 1 5189.78 5649.11 115.46 o -5 4 1 5750.82 6175.25 114.54 o -4 4 1 41529.24 41737.83 470.31 o -3 4 1 17477.03 17626.02 247.70 o -2 4 1 33233.65 35438.47 510.13 o -1 4 1 13724.67 13378.75 204.21 o 0 4 1 34773.16 34528.58 424.29 o 1 4 1 20360.74 21455.06 266.08 o 2 4 1 24023.16 24162.99 327.69 o 3 4 1 8379.82 8285.21 176.60 o 4 4 1 22395.93 22378.91 322.81 o 5 4 1 6257.15 6184.53 146.55 o 6 4 1 14711.78 13930.62 262.70 o 7 4 1 9922.65 9560.13 229.73 o 8 4 1 3091.55 3018.09 169.32 o 9 4 1 3025.11 2653.44 228.22 o 10 4 1 0.02 199.38 86.55 o 11 4 1 440.10 487.68 273.35 o -11 5 1 2972.78 2774.99 227.84 o -10 5 1 7335.89 7662.50 309.59 o -9 5 1 1872.34 2088.47 157.15 o -8 5 1 11650.73 11998.56 219.62 o -7 5 1 2687.13 2768.32 128.48 o -6 5 1 15582.23 15949.06 314.90 o -5 5 1 1672.68 1586.51 72.60 o -4 5 1 30810.19 31973.57 464.46 o -3 5 1 7547.64 7351.54 126.57 o -2 5 1 5079.43 4981.82 152.17 o -1 5 1 1986.71 2622.16 109.64 o 0 5 1 7438.71 8339.11 167.96 o 1 5 1 106.60 158.78 27.05 o 2 5 1 5880.91 5488.31 137.84 o 3 5 1 0.81 -1.13 24.87 o 4 5 1 13851.71 14563.21 264.66 o 5 5 1 299.68 275.13 50.44 o 6 5 1 13370.92 13165.20 293.85 o 7 5 1 442.00 575.16 86.98 o 8 5 1 16848.45 16903.24 356.78 o 9 5 1 4608.68 4466.13 271.81 o 10 5 1 5247.06 5327.45 350.83 o -11 6 1 516.31 420.90 109.78 o -10 6 1 1510.45 1562.80 164.48 o -9 6 1 1528.62 1561.88 216.32 o -8 6 1 2110.89 2170.85 122.93 o -7 6 1 1323.31 1503.56 125.77 o -6 6 1 2607.91 2615.60 133.10 o -5 6 1 841.84 828.95 82.35 o -4 6 1 11982.77 11763.54 252.81 o -3 6 1 2204.83 2207.70 88.46 o -2 6 1 33533.90 32216.51 497.46 o -1 6 1 5395.22 5610.26 128.61 o 0 6 1 46341.16 47758.71 586.58 o 1 6 1 11415.60 11377.90 178.11 o 2 6 1 37313.78 39494.64 589.90 o 3 6 1 1666.08 1711.72 87.69 o 4 6 1 6954.52 6937.50 177.94 o 5 6 1 4589.01 5225.07 287.60 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87.45 67.05 o -3 8 1 5506.95 5371.93 219.15 o -2 8 1 6943.81 7490.32 177.16 o -1 8 1 11404.93 11628.95 206.76 o 0 8 1 3878.17 4268.93 151.26 o 1 8 1 10845.50 11308.20 190.46 o 2 8 1 489.17 412.38 67.79 o 3 8 1 4061.20 4123.48 186.19 o 4 8 1 95.70 144.72 58.19 o 5 8 1 0.71 -9.14 46.90 o 6 8 1 410.28 330.61 69.78 o 7 8 1 1777.53 1688.26 158.59 o 8 8 1 4140.86 3499.55 215.34 o 9 8 1 2973.78 2570.31 247.14 o -10 9 1 132.81 74.31 74.26 o -9 9 1 3990.13 3749.84 210.02 o -8 9 1 0.37 1.85 62.68 o -7 9 1 9688.88 10165.44 342.76 o -6 9 1 464.81 397.36 79.45 o -5 9 1 8136.34 8303.04 264.29 o -4 9 1 1225.89 1152.29 113.75 o -3 9 1 6688.78 6494.74 229.91 o -2 9 1 2386.56 2669.12 138.51 o -1 9 1 199.54 184.30 47.38 o 0 9 1 2603.66 2716.13 118.08 o 1 9 1 795.22 734.07 73.92 o 2 9 1 46.30 56.30 53.42 o 3 9 1 7186.41 7554.32 290.44 o 4 9 1 839.70 564.72 147.23 o 5 9 1 11561.67 11086.68 318.53 o 6 9 1 704.53 673.32 176.36 o 7 9 1 8174.88 7776.89 310.91 o 8 9 1 199.96 124.78 83.60 o 9 9 1 1601.34 1677.15 170.61 o -9 10 1 220.69 183.39 104.33 o -8 10 1 4026.77 3996.93 312.98 o -7 10 1 1614.73 1512.89 177.40 o -6 10 1 903.77 724.12 118.13 o -5 10 1 5282.83 5153.22 236.59 o -4 10 1 3013.95 3235.42 192.08 o -3 10 1 15565.78 15163.29 499.95 o -2 10 1 26.71 34.47 58.76 o -1 10 1 21185.77 21155.50 449.33 o 0 10 1 1047.75 1070.89 84.84 o 1 10 1 27846.49 27330.53 601.72 o 2 10 1 757.34 664.37 97.24 o 3 10 1 13997.02 15304.92 386.83 o 4 10 1 2396.96 2282.60 168.95 o 5 10 1 5994.02 5889.19 286.63 o 6 10 1 1582.09 1384.16 162.17 o 7 10 1 0.68 -17.48 76.72 o 8 10 1 6669.68 6549.98 309.60 o -8 11 1 998.72 932.18 135.87 o -7 11 1 16550.28 16300.63 488.93 o -6 11 1 928.34 1121.74 168.42 o -5 11 1 19258.36 18479.20 838.42 o -4 11 1 2416.28 2363.61 177.69 o -3 11 1 9335.74 9163.71 301.33 o -2 11 1 972.10 914.94 128.66 o -1 11 1 1043.25 1086.31 135.52 o 0 11 1 8949.40 8465.31 363.08 o 1 11 1 366.14 469.76 107.95 o 2 11 1 2068.71 2242.38 172.07 o 3 11 1 12718.76 12790.25 366.18 o 4 11 1 2784.11 3131.90 206.59 o 5 11 1 11496.87 11000.47 388.62 o 6 11 1 42.54 82.37 89.47 o 7 11 1 8731.37 9106.43 646.39 o -7 12 1 89.40 57.17 83.07 o -6 12 1 2650.26 2346.66 217.94 o -5 12 1 6324.75 6964.88 338.97 o -4 12 1 460.30 499.43 101.89 o -3 12 1 16597.89 16227.41 481.93 o -2 12 1 1558.71 1461.02 145.88 o -1 12 1 33380.96 33835.81 1011.67 o 0 12 1 20.11 182.36 118.98 o 1 12 1 26376.13 28413.15 661.45 o 2 12 1 7570.67 7532.49 332.22 o 3 12 1 14429.90 14498.40 409.98 o 4 12 1 7273.55 7046.46 336.84 o 5 12 1 3540.21 4087.52 345.50 o 6 12 1 4698.87 4606.97 295.84 o 7 12 1 121.85 23.48 116.72 o -6 13 1 220.06 162.77 94.57 o -5 13 1 15459.41 16480.38 467.64 o -4 13 1 12.51 129.06 97.65 o -3 13 1 10104.95 9930.28 341.96 o -2 13 1 196.52 127.01 102.91 o 1 13 1 872.05 766.09 196.87 o 2 13 1 140.25 79.02 92.64 o 3 13 1 5064.00 5472.39 354.53 o 4 13 1 3888.22 4029.82 280.10 o 5 13 1 11287.90 11962.30 440.70 o 6 13 1 520.87 230.44 114.08 o -5 14 1 3397.98 2701.78 250.68 o -4 14 1 432.37 501.63 130.12 o -3 14 1 9535.63 9437.64 467.48 o -2 14 1 1150.54 1110.76 340.63 o 2 14 1 56.53 -169.07 114.60 o 3 14 1 6864.01 7031.37 414.45 o 4 14 1 1045.52 1292.88 214.03 o -3 15 1 1442.65 1125.78 343.59 o 2 15 1 1108.61 1119.86 368.56 o -10 0 2 28349.19 28074.26 1224.80 o -9 0 2 4647.43 5205.52 265.57 o -8 0 2 443.30 366.34 116.07 o -7 0 2 4911.38 5196.42 289.28 o -6 0 2 13442.79 13500.77 375.48 o -5 0 2 19704.28 20680.77 362.64 o -4 0 2 179576.22 175462.11 3390.42 o -3 0 2 16.82 -27.99 18.66 o -2 0 2 202402.58 204939.11 2774.29 o -1 0 2 1094.03 1616.98 60.02 o 0 0 2 90334.34 90231.85 1948.59 o 1 0 2 665.07 947.32 62.14 o 2 0 2 17616.51 17927.71 371.26 o 3 0 2 18625.61 17764.33 468.42 o 4 0 2 17908.80 17558.16 394.74 o 5 0 2 26359.94 25484.33 534.97 o 6 0 2 6443.03 7003.19 257.34 o 7 0 2 21112.55 20653.58 481.49 o 8 0 2 6572.62 7064.01 268.60 o 9 0 2 17395.55 19299.48 1046.65 o -11 1 2 6093.10 5645.83 573.57 o -10 1 2 18396.85 19174.04 967.40 o -9 1 2 3.85 112.89 67.81 o -8 1 2 48413.73 49511.52 699.28 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