#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2210702.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_2210702_Fobs loop_ _publ_author_name 'Rahahlia, N.' 'Alioune, K.' 'Guehria-Laidoudi, A.' 'Dahaoui, S.' 'Lecomte, C.' _publ_section_title ; Poly[[tetraaquadi-\m~4~-succinato-\m~5~-succinato-diytterbium(III)] hexahydrate] ; _journal_coeditor_code LH2170 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2543 _journal_page_last m2545 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 79.959 _cell_angle_beta 89.571 _cell_angle_gamma 71.133 _cell_length_a 6.4570 _cell_length_b 9.7410 _cell_length_c 10.3840 _exptl_crystal_F_000 420.00 _reflns_d_resolution_high 0.6196 _[local]_cod_data_source_file lh2170Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' syb2_1 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 173.98 _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' 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 7963.23 5606.56 388.87 o 2 0 0 114.77 127.86 2.08 o 3 0 0 4446.42 4140.89 66.60 o 4 0 0 10185.99 10332.53 118.81 o 5 0 0 2516.97 2540.95 40.52 o 6 0 0 242.91 238.05 9.74 o 7 0 0 1463.97 1498.34 31.60 o 8 0 0 2841.09 3007.98 88.13 o 9 0 0 1232.05 1224.58 36.47 o -9 1 0 1.18 -0.95 22.82 o -8 1 0 918.15 929.66 47.93 o -7 1 0 4425.77 4613.89 172.74 o -6 1 0 2511.95 2574.17 39.52 o -5 1 0 64.44 68.69 5.70 o -4 1 0 2169.86 2184.96 28.72 o -3 1 0 12570.47 12763.77 171.68 o -2 1 0 5235.74 4394.59 52.47 o -1 1 0 286.75 267.64 12.22 o 1 1 0 17318.13 16630.36 1113.23 o 2 1 0 7848.64 6753.64 111.48 o 3 1 0 795.54 794.51 13.39 o 4 1 0 9329.75 9372.06 202.22 o 5 1 0 8894.73 9042.78 158.19 o 6 1 0 6369.25 6476.22 119.69 o 7 1 0 43.23 25.40 6.70 o 8 1 0 2248.38 2260.86 74.32 o 9 1 0 1583.52 1628.03 50.60 o -9 2 0 959.96 891.81 53.63 o -8 2 0 5.29 -13.80 13.80 o -7 2 0 2187.84 2145.14 81.77 o -6 2 0 3303.00 3401.36 83.67 o -5 2 0 3241.20 3296.32 71.18 o -4 2 0 124.48 115.81 3.31 o -3 2 0 2876.14 2575.57 57.59 o -2 2 0 11818.32 11214.76 192.71 o -1 2 0 16825.26 17021.07 602.16 o 0 2 0 131.14 79.92 5.77 o 1 2 0 8230.03 7746.70 218.58 o 2 2 0 1990.50 1606.00 24.79 o 3 2 0 8647.20 7964.80 181.84 o 4 2 0 165.46 160.55 5.73 o 5 2 0 5167.28 5036.06 107.39 o 6 2 0 6614.46 6685.53 119.36 o 7 2 0 2326.16 2414.25 54.68 o 8 2 0 37.12 16.67 5.99 o 9 2 0 1257.52 1265.50 86.13 o -9 3 0 1378.99 1132.29 35.66 o -8 3 0 1213.62 1145.93 102.71 o -7 3 0 60.11 57.16 17.18 o -6 3 0 3178.77 3263.30 105.57 o -5 3 0 3935.62 3972.82 93.44 o -4 3 0 5403.96 5329.37 100.80 o -3 3 0 18.05 5.95 2.25 o -2 3 0 5145.43 4784.24 117.40 o -1 3 0 5731.17 5300.78 152.82 o 0 3 0 558.47 379.21 19.99 o 1 3 0 865.12 711.66 29.38 o 2 3 0 3602.93 2982.33 63.97 o 3 3 0 12803.72 12234.36 209.16 o 4 3 0 4287.03 3968.85 76.15 o 5 3 0 2.18 15.31 6.51 o 6 3 0 4028.12 3938.83 90.90 o 7 3 0 5350.19 5529.37 120.37 o 8 3 0 1185.54 1194.47 35.43 o 9 3 0 22.32 13.90 9.13 o -8 4 0 1496.94 1384.46 64.74 o -7 4 0 2305.58 2329.77 53.80 o -6 4 0 8.43 -13.10 13.10 o -5 4 0 1240.71 1223.65 52.38 o -4 4 0 7786.71 7766.51 219.49 o -3 4 0 3321.82 3137.29 83.92 o -2 4 0 198.75 203.82 6.65 o -1 4 0 1988.26 1750.56 29.20 o 0 4 0 12031.48 12139.16 534.85 o 1 4 0 666.73 516.35 12.39 o 2 4 0 474.90 440.84 12.77 o 3 4 0 3001.61 2676.51 69.33 o 4 4 0 10411.87 10192.00 390.56 o 5 4 0 1464.84 1368.71 43.36 o 6 4 0 23.20 24.97 6.53 o 7 4 0 2985.41 2976.98 78.46 o 8 4 0 3471.44 3682.61 120.18 o 9 4 0 2128.37 2078.81 65.57 o -8 5 0 623.71 559.36 34.27 o -7 5 0 3472.94 3486.16 82.05 o -6 5 0 2148.77 2040.50 47.19 o -5 5 0 1.34 -8.10 8.10 o -4 5 0 797.99 757.49 31.17 o -3 5 0 9677.31 9809.18 181.42 o -2 5 0 1207.06 1208.28 14.12 o -1 5 0 0.88 11.22 3.40 o 0 5 0 5482.33 5440.97 228.05 o 1 5 0 20043.68 20817.70 453.02 o 2 5 0 9058.99 9148.25 140.79 o 3 5 0 29.57 33.35 3.22 o 4 5 0 4964.43 4896.60 125.14 o 5 5 0 3585.36 3581.03 135.19 o 6 5 0 1860.42 1806.78 63.42 o 7 5 0 119.55 109.38 6.82 o 8 5 0 1201.25 1236.90 26.12 o 9 5 0 2185.60 2145.00 57.57 o 10 5 0 1449.40 1302.02 61.80 o -7 6 0 995.25 968.46 33.97 o -6 6 0 2900.51 2940.09 53.86 o -5 6 0 2546.73 2502.23 46.05 o -4 6 0 26.51 1.05 9.06 o -3 6 0 4101.30 4017.63 85.73 o -2 6 0 6161.92 6302.48 93.06 o -1 6 0 5444.01 5483.77 87.42 o 0 6 0 14.71 27.95 3.67 o 1 6 0 10195.43 10120.35 324.82 o 2 6 0 7952.87 8037.63 126.44 o 3 6 0 7327.94 7236.81 143.34 o 4 6 0 4.14 -4.06 4.06 o 5 6 0 3782.19 3543.16 53.20 o 6 6 0 5048.21 4736.64 114.19 o 7 6 0 5102.21 4907.87 143.36 o 8 6 0 72.32 18.90 11.82 o 9 6 0 1024.86 1024.63 35.60 o 10 6 0 1475.89 1435.64 67.01 o -7 7 0 18.29 -8.67 14.82 o -6 7 0 1265.72 1298.86 32.30 o -5 7 0 2220.34 2301.39 51.58 o -4 7 0 1828.93 1923.97 37.08 o -3 7 0 76.41 100.73 21.35 o -2 7 0 2554.15 2470.05 78.45 o -1 7 0 7128.46 7691.20 125.39 o 0 7 0 8778.21 9454.63 217.75 o 1 7 0 269.77 270.18 7.93 o 2 7 0 4921.57 4928.17 51.46 o 3 7 0 9102.78 9150.86 232.42 o 4 7 0 1752.68 1658.86 51.14 o 5 7 0 1.34 17.94 6.19 o 6 7 0 2442.14 2347.37 51.68 o 7 7 0 4553.00 4381.73 71.73 o 8 7 0 2139.35 2061.37 70.22 o 9 7 0 3.43 -4.43 14.39 o 10 7 0 594.21 589.17 23.81 o -6 8 0 0.64 18.82 16.41 o -5 8 0 1080.28 1081.95 37.04 o -4 8 0 4601.33 4878.51 113.64 o -3 8 0 2155.35 2297.75 40.90 o -2 8 0 90.42 92.27 13.77 o -1 8 0 2219.27 2346.28 58.52 o 0 8 0 8282.93 9099.58 231.11 o 1 8 0 2164.24 2282.18 45.75 o 2 8 0 318.37 292.23 6.21 o 3 8 0 1707.59 1748.88 24.27 o 4 8 0 5733.88 5852.13 134.06 o 5 8 0 3499.65 3500.52 69.07 o 6 8 0 303.55 320.44 11.07 o 7 8 0 2768.37 2740.63 68.72 o 8 8 0 3073.78 3127.71 60.10 o 9 8 0 959.69 917.66 28.53 o 10 8 0 68.44 35.21 17.21 o -6 9 0 576.10 580.63 48.24 o -5 9 0 49.24 41.33 11.87 o -4 9 0 712.38 728.10 21.81 o -3 9 0 3259.80 3565.15 108.66 o -2 9 0 1385.74 1480.58 53.93 o -1 9 0 0.43 -5.10 5.10 o 0 9 0 1520.21 1638.77 53.95 o 1 9 0 6280.34 6696.68 149.61 o 2 9 0 2703.85 2625.12 69.98 o 3 9 0 31.75 31.36 6.60 o 4 9 0 2729.96 2714.35 81.39 o 5 9 0 4206.61 4416.67 71.39 o 6 9 0 3333.45 3444.41 76.08 o 7 9 0 115.45 115.99 11.58 o 8 9 0 1497.49 1474.82 33.39 o 9 9 0 2279.63 2246.82 147.99 o -5 10 0 1139.69 1092.01 41.46 o -4 10 0 88.99 74.11 14.22 o -3 10 0 850.73 852.59 33.68 o -2 10 0 1828.71 1862.85 47.68 o -1 10 0 962.46 1022.23 53.28 o 0 10 0 54.80 68.56 10.70 o 1 10 0 2411.79 2566.00 71.59 o 2 10 0 2839.53 3125.77 41.72 o 3 10 0 2188.04 2052.01 57.38 o 4 10 0 93.36 115.57 9.67 o 5 10 0 2624.11 2761.43 46.79 o 6 10 0 3348.74 3603.52 76.53 o 7 10 0 1652.73 1665.35 32.69 o 8 10 0 33.02 26.96 10.21 o 9 10 0 891.81 821.51 28.96 o -4 11 0 1349.93 1318.23 63.85 o -3 11 0 54.84 40.16 19.00 o -2 11 0 1191.78 1190.85 35.10 o -1 11 0 2113.65 2235.86 63.38 o 0 11 0 1622.72 1673.05 47.89 o 1 11 0 38.78 30.40 9.76 o 2 11 0 2083.26 2277.90 33.09 o 3 11 0 2540.84 2686.65 55.18 o 4 11 0 1999.08 1911.91 38.97 o 5 11 0 7.26 -4.42 9.65 o 6 11 0 1829.79 1978.64 38.44 o 7 11 0 2559.52 2733.70 48.28 o 8 11 0 1660.67 1679.31 36.10 o 9 11 0 44.73 38.25 13.83 o -3 12 0 751.08 758.95 45.52 o -2 12 0 8.51 18.76 9.63 o -1 12 0 971.03 1020.68 25.47 o 0 12 0 4204.01 4614.69 75.49 o 1 12 0 1505.14 1599.88 31.69 o 2 12 0 159.58 168.69 13.68 o 3 12 0 1551.57 1711.59 35.84 o 4 12 0 3224.84 3163.78 102.80 o 5 12 0 1412.35 1340.47 46.71 o 6 12 0 63.15 32.32 13.16 o 7 12 0 715.92 819.08 40.83 o 8 12 0 2091.58 2207.12 44.69 o -2 13 0 1153.68 1149.90 72.79 o -1 13 0 45.98 33.92 11.73 o 0 13 0 1111.62 1114.30 34.45 o 1 13 0 2731.55 2892.70 63.76 o 2 13 0 1531.22 1513.22 32.80 o 3 13 0 43.94 61.66 18.94 o 4 13 0 1083.34 1085.97 32.63 o 5 13 0 1765.01 1556.36 100.23 o 6 13 0 1635.56 1469.31 67.95 o 7 13 0 43.50 35.30 18.75 o 8 13 0 596.33 671.30 32.17 o -1 14 0 1123.10 1018.16 40.08 o 0 14 0 67.59 53.59 31.59 o 1 14 0 871.62 857.57 24.71 o 2 14 0 2115.39 2131.14 51.59 o 3 14 0 2503.12 2414.75 60.11 o 4 14 0 11.77 22.52 35.46 o 5 14 0 776.44 665.92 34.59 o 6 14 0 1883.88 1752.93 82.11 o 7 14 0 998.44 967.09 31.33 o 1 15 0 6.43 -13.45 17.96 o 2 15 0 1182.40 1084.99 29.16 o 3 15 0 1449.96 1357.74 57.24 o 4 15 0 1101.52 1028.74 29.57 o 5 15 0 39.46 56.73 28.81 o -5 -15 1 1228.45 1119.84 33.87 o -4 -15 1 1924.19 1761.68 62.17 o -3 -15 1 267.21 233.86 17.20 o -2 -15 1 59.60 90.36 17.57 o -7 -14 1 1181.13 1141.44 80.38 o -6 -14 1 85.64 45.70 23.45 o -5 -14 1 178.47 225.69 19.76 o -4 -14 1 2844.33 2743.54 90.53 o -3 -14 1 1527.63 1421.78 63.81 o -2 -14 1 102.72 80.01 11.71 o -1 -14 1 46.13 64.00 24.71 o 0 -14 1 1869.27 1726.09 38.57 o -8 -13 1 92.09 21.24 29.85 o -7 -13 1 1313.33 1441.83 35.93 o -6 -13 1 2152.50 2133.07 53.03 o -5 -13 1 90.95 41.34 18.25 o -4 -13 1 698.22 770.51 20.97 o -3 -13 1 2173.95 2183.40 82.79 o -2 -13 1 1014.58 975.75 44.39 o -1 -13 1 226.71 201.95 19.44 o 0 -13 1 764.53 785.55 22.46 o 1 -13 1 1287.42 1263.21 41.89 o 2 -13 1 1645.48 1644.27 109.14 o -8 -12 1 456.17 517.16 29.52 o -7 -12 1 440.24 461.36 26.16 o -6 -12 1 1792.34 1848.09 48.54 o -5 -12 1 2120.69 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1513.57 1620.85 31.67 o 2 -8 1 3117.75 3311.35 88.93 o 3 -8 1 5738.30 6109.51 148.75 o 4 -8 1 850.68 909.47 31.70 o 5 -8 1 429.45 455.29 17.20 o 6 -8 1 1354.07 1291.34 45.80 o -10 -7 1 308.94 346.41 27.65 o -9 -7 1 1552.84 1504.19 61.75 o -8 -7 1 2918.85 2816.77 153.79 o -7 -7 1 715.39 710.52 18.85 o -6 -7 1 486.73 475.01 33.00 o -5 -7 1 4039.14 3991.01 86.66 o -4 -7 1 3516.26 3459.60 48.68 o -3 -7 1 247.17 234.48 6.59 o -2 -7 1 2328.62 2277.13 42.62 o -1 -7 1 5242.65 5183.73 147.83 o 0 -7 1 4386.70 4572.86 132.61 o 1 -7 1 667.26 699.99 18.18 o 2 -7 1 407.12 419.53 10.24 o 3 -7 1 6620.56 6355.26 298.93 o 4 -7 1 3622.91 3720.75 69.65 o 5 -7 1 257.23 306.00 15.57 o 6 -7 1 310.21 281.77 23.96 o 7 -7 1 1765.59 1689.61 103.80 o -10 -6 1 288.24 194.57 29.24 o -9 -6 1 291.34 227.29 34.76 o -8 -6 1 3563.44 3491.64 142.45 o -7 -6 1 4206.24 4109.57 169.53 o -6 -6 1 929.86 891.17 23.59 o -5 -6 1 220.54 231.29 12.54 o -4 -6 1 9475.06 9452.53 176.63 o -3 -6 1 5012.90 4885.67 88.97 o -2 -6 1 183.97 230.41 13.74 o -1 -6 1 1212.26 1033.66 29.19 o 0 -6 1 9563.32 10018.12 261.77 o 1 -6 1 3986.65 4011.19 130.50 o 2 -6 1 1298.92 1279.50 36.60 o 3 -6 1 1180.65 1125.33 23.49 o 4 -6 1 3557.92 3633.84 58.76 o 5 -6 1 2513.63 2620.32 47.60 o 6 -6 1 831.42 828.52 25.31 o 7 -6 1 245.07 189.78 21.04 o -10 -5 1 2476.34 2423.48 51.16 o -9 -5 1 132.68 158.66 26.06 o -8 -5 1 91.43 107.19 11.64 o -7 -5 1 5700.72 5624.88 176.05 o -6 -5 1 4474.17 4331.93 111.16 o -5 -5 1 269.04 248.20 7.86 o -4 -5 1 1773.77 1665.54 26.16 o -3 -5 1 11068.39 10717.52 193.61 o -2 -5 1 9390.32 9357.07 176.18 o -1 -5 1 4596.03 4277.22 173.34 o 0 -5 1 595.48 570.97 30.98 o 1 -5 1 6911.44 7064.79 255.75 o 2 -5 1 7561.10 7862.54 197.31 o 3 -5 1 487.67 495.89 8.96 o 4 -5 1 2179.47 2077.80 31.74 o 5 -5 1 1904.26 1916.90 57.03 o 6 -5 1 3164.67 3212.86 56.92 o 7 -5 1 277.15 175.93 17.18 o 8 -5 1 79.90 70.05 17.57 o -10 -4 1 2212.10 2049.34 79.96 o -9 -4 1 2433.41 2462.78 63.90 o -8 -4 1 917.73 898.20 25.82 o -7 -4 1 126.74 122.83 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