#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218991.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_2218991_Fobs loop_ _publ_author_name 'Bejaoui, Anis' 'Horchani-Naifer, Karima' 'F\'erid, Mokhtar' _publ_section_title ; A new polymorph of Lu(PO~3~)~3~ ; _journal_coeditor_code FI2065 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i48 _journal_volume 64 _journal_year 2008 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 20.9106 _cell_length_b 20.9106 _cell_length_c 12.0859 _exptl_crystal_F_000 4512.00 _reflns_d_resolution_high 0.6328 _[local]_cod_data_source_file fi2065Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Lu(PO3)3 in R-3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1389.79 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 2 0 3570.46 4699.39 224.49 o 0 3 0 225609.20 241412.06 3306.07 o -2 4 0 497.30 2769.86 231.02 o -4 5 0 1124068.63 1196560.13 12728.82 o -1 5 0 60215.21 63135.08 1299.96 o -3 6 0 17852.84 18698.45 568.69 o 0 6 0 1553.53 1997.96 412.27 o -5 7 0 25288.05 25375.59 696.49 o -2 7 0 339805.59 350219.31 4233.82 o -7 8 0 561981.63 567702.81 5653.08 o -4 8 0 1286401.00 1318238.38 14474.40 o -1 8 0 38278.86 34033.11 1266.25 o -6 9 0 4596.63 8015.37 740.89 o -3 9 0 407223.44 410321.00 6623.82 o 0 9 0 379666.81 385448.25 5640.10 o -8 10 0 67536.74 68998.80 1560.11 o -5 10 0 25503.38 31191.12 939.16 o -2 10 0 4333.77 4898.69 694.98 o -10 11 0 4195.48 5967.40 779.89 o -7 11 0 19745.25 22363.46 1198.10 o -4 11 0 2929.49 4941.44 673.49 o -1 11 0 112005.61 115888.53 2589.88 o -9 12 0 201.24 1271.52 514.96 o -6 12 0 350738.63 357565.91 7559.49 o -3 12 0 1434137.88 1428332.88 16605.76 o 0 12 0 90548.66 94688.13 2495.40 o -11 13 0 938417.50 914712.56 11425.20 o -8 13 0 748033.31 741509.69 9084.53 o -5 13 0 4218.93 4919.14 707.41 o -2 13 0 75468.78 74620.26 2240.11 o -13 14 0 127323.95 120163.48 2842.17 o -10 14 0 47053.87 48328.40 1955.38 o -7 14 0 34297.44 36174.89 1574.51 o -4 14 0 9280.70 9700.23 1012.68 o -1 14 0 140599.17 137489.20 3186.70 o -12 15 0 15728.83 15304.28 1179.02 o -9 15 0 112770.76 111592.25 2742.90 o -6 15 0 198222.14 193192.84 3296.44 o -3 15 0 63734.27 61556.46 2212.76 o 0 15 0 3265.98 5172.97 938.43 o -14 16 0 43938.29 41830.14 2365.03 o -11 16 0 141262.00 138525.50 3154.83 o -8 16 0 8056.19 9784.83 1008.45 o -5 16 0 230496.59 222251.03 3940.12 o -2 16 0 937665.81 905880.38 11326.04 o -16 17 0 191955.78 191286.75 5034.12 o -13 17 0 16237.22 16528.92 1665.93 o -10 17 0 240226.53 235744.23 4191.77 o -7 17 0 540131.50 519576.31 7421.17 o -4 17 0 243.13 2261.00 741.90 o -1 17 0 84525.94 76536.46 3125.10 o -15 18 0 308574.09 309652.38 6097.51 o -12 18 0 99851.04 96289.44 2822.52 o -9 18 0 14316.18 16660.93 1708.08 o -6 18 0 17233.33 17047.54 1735.55 o -3 18 0 216.83 3363.75 855.26 o 0 18 0 338.60 634.48 781.95 o -17 19 0 25486.56 24841.83 2195.19 o -14 19 0 606.19 1616.40 859.01 o -11 19 0 518.05 1028.39 783.47 o -8 19 0 47687.20 43882.88 2575.44 o -5 19 0 273554.09 261618.80 5659.88 o -2 19 0 212326.39 202205.42 5043.46 o -19 20 0 1233.27 1387.64 968.86 o -16 20 0 21243.50 22824.77 2137.15 o -13 20 0 1069.38 1785.11 1025.54 o -10 20 0 689701.56 652245.81 8964.52 o -7 20 0 95559.38 87810.80 3508.05 o -4 20 0 48.02 -409.22 853.29 o -1 20 0 227779.77 211417.45 6315.81 o -18 21 0 238446.88 219280.63 5630.20 o -15 21 0 600359.06 568909.25 10048.55 o -12 21 0 10485.38 9455.90 1824.74 o -9 21 0 19742.90 21477.50 2099.67 o -6 21 0 201663.81 188484.64 5844.95 o -3 21 0 74932.82 70194.88 3878.47 o 0 21 0 41801.88 39573.36 3333.65 o -20 22 0 319314.97 311372.09 6936.68 o -17 22 0 3046.65 4200.88 1339.82 o -14 22 0 33719.67 35059.18 3035.58 o -11 22 0 173064.34 163940.36 4758.62 o -8 22 0 12578.70 12394.93 1772.62 o -5 22 0 10624.27 12950.46 2093.66 o -2 22 0 781.83 2461.43 1334.03 o -22 23 0 4641.33 8159.39 2125.29 o -19 23 0 19659.99 16055.54 2346.48 o -16 23 0 149.33 950.94 1024.67 o -13 23 0 37631.30 39379.63 3260.45 o -10 23 0 44544.47 43961.38 2955.43 o -7 23 0 5803.33 8128.84 1768.66 o -4 23 0 25758.95 25283.72 2833.44 o -1 23 0 361211.94 351906.03 9099.73 o -21 24 0 4921.38 4878.51 1843.16 o -18 24 0 36672.14 35867.92 3252.29 o -15 24 0 345.46 3532.30 1349.05 o -12 24 0 39.83 1981.35 1241.07 o -9 24 0 225200.66 215577.34 6548.78 o -6 24 0 451978.72 428923.34 9529.07 o -3 24 0 3102.06 4534.36 1615.33 o 0 24 0 57216.12 57687.04 5039.90 o -23 25 0 74905.13 77002.72 5619.64 o -20 25 0 10176.36 10816.82 2154.52 o -17 25 0 31023.47 26117.16 2980.05 o -14 25 0 430902.72 398553.81 9206.19 o -11 25 0 154953.44 141241.33 5512.20 o -8 25 0 14656.10 15917.97 2571.39 o -5 25 0 35197.49 36268.28 3463.20 o -2 25 0 36396.54 34205.47 3507.50 o -25 26 0 16961.28 16410.99 3222.35 o -22 26 0 227112.14 218622.06 8485.28 o -19 26 0 291987.59 288154.03 8172.75 o -16 26 0 13763.42 15606.32 2406.43 o -13 26 0 888.25 1274.32 1247.58 o -10 26 0 4206.90 4389.57 1939.40 o -7 26 0 3755.45 4362.88 1594.85 o -4 26 0 1921.20 1792.72 1365.49 o -1 26 0 2307.99 3537.81 1740.34 o -24 27 0 70617.55 65004.36 5546.03 o -21 27 0 8856.63 10875.29 2638.72 o -18 27 0 8654.10 8714.13 2071.24 o -15 27 0 70.22 1169.94 1283.87 o -12 27 0 691.24 1560.03 1659.73 o -9 27 0 83133.98 76718.81 5579.86 o -6 27 0 11593.71 14143.35 2510.71 o -3 27 0 157.16 2407.59 1819.51 o 0 27 0 146231.28 144455.17 7710.19 o -26 28 0 1471.71 4476.63 2064.86 o -23 28 0 3770.98 6080.01 2300.26 o -20 28 0 1118.83 1892.43 1527.42 o -17 28 0 47245.48 46264.90 4033.34 o -14 28 0 80946.81 77578.05 5617.12 o -11 28 0 227.95 1668.75 1485.30 o -8 28 0 56880.64 61869.29 5225.18 o -5 28 0 250430.42 245213.66 8505.27 o -2 28 0 23683.69 27069.96 3966.25 o -28 29 0 132.62 1635.06 3639.32 o -25 29 0 2363.91 4029.28 2197.79 o -22 29 0 111552.37 105997.80 6630.72 o -19 29 0 51398.76 52567.65 4365.12 o -16 29 0 8104.89 9238.90 2580.88 o -13 29 0 191191.70 199444.86 8280.77 o -10 29 0 226497.44 215603.72 8715.89 o -7 29 0 1114.73 1571.18 1768.40 o -4 29 0 313.80 2371.55 1912.30 o -1 29 0 1352.29 945.94 3677.42 o -24 30 0 99.70 335.11 1854.43 o -21 30 0 55298.34 56809.72 5471.88 o -18 30 0 160294.67 159502.75 6695.99 o -15 30 0 23234.55 28861.92 4013.17 o -12 30 0 9412.61 8191.16 2481.49 o -9 30 0 1040.73 1763.52 1830.23 o -6 30 0 191.93 443.88 1781.42 o -3 30 0 2469.74 2289.66 3878.08 o -23 31 0 47248.55 45168.28 5074.00 o -20 31 0 5110.19 3581.54 1792.25 o -17 31 0 1089.09 2128.80 1931.14 o -14 31 0 2673.47 5165.48 2124.09 o -11 31 0 421.38 996.67 1796.39 o -8 31 0 89877.03 90781.37 6488.78 o -22 32 0 2784.76 4568.11 4091.67 o -19 32 0 4287.54 6386.17 2386.15 o -16 32 0 11455.04 14920.80 3265.19 o -13 32 0 115432.11 117455.78 7154.45 o -10 32 0 5060.50 6340.01 4615.79 o -1 1 1 15147.01 13169.90 650.80 o -3 2 1 640394.81 653846.81 7746.00 o 0 2 1 117760.21 125039.65 2182.94 o -5 3 1 871335.94 898913.44 8269.14 o -2 3 1 114006.87 123891.98 1214.47 o 1 3 1 21219.78 18664.34 1871.26 o -7 4 1 80454.82 80324.01 1525.12 o -4 4 1 508508.50 549464.25 6528.15 o -1 4 1 7192.34 8517.37 408.73 o 2 4 1 166741.00 171806.13 2315.06 o -9 5 1 22214.02 24321.44 1053.38 o -6 5 1 118028.05 119472.48 1659.26 o -3 5 1 1084193.88 1135580.75 7663.90 o 0 5 1 242369.58 254361.23 2255.52 o 3 5 1 331712.28 338131.72 3320.71 o -11 6 1 310529.56 314390.94 5196.59 o -8 6 1 5351.61 7319.81 499.27 o -5 6 1 21699.96 24050.87 676.66 o -2 6 1 711900.69 732873.38 8242.75 o 1 6 1 23248.64 25322.97 1014.87 o 4 6 1 347293.63 361391.78 3868.20 o -13 7 1 322490.25 318822.28 5012.89 o -10 7 1 3240.09 4458.90 693.63 o -7 7 1 108864.97 102586.58 1517.78 o -4 7 1 349283.09 363068.81 3655.69 o -1 7 1 313307.81 321859.09 2609.65 o 2 7 1 11752.15 16231.69 910.56 o 5 7 1 2343.34 3503.82 600.48 o -15 8 1 150661.61 150358.63 2679.17 o -12 8 1 71.53 1052.80 519.43 o -9 8 1 892882.69 928112.13 9690.60 o -6 8 1 33393.38 32858.38 1258.61 o -3 8 1 13605.90 14735.59 610.43 o 0 8 1 11007.42 12187.89 667.22 o 3 8 1 275193.16 269733.63 5266.94 o 6 8 1 79701.27 81617.02 1971.40 o -17 9 1 8122.68 7431.76 1146.95 o -14 9 1 171511.23 173221.38 3352.05 o -11 9 1 269.01 1520.20 563.91 o -8 9 1 8889.97 11776.44 722.67 o -5 9 1 166111.61 164546.97 2849.56 o -2 9 1 370595.16 378260.53 4105.49 o 1 9 1 117821.83 119806.67 2332.18 o 4 9 1 66006.83 63510.93 2175.00 o 7 9 1 136299.84 134256.86 2438.23 o -19 10 1 95176.09 94022.50 3435.04 o -16 10 1 23614.39 27390.86 1610.61 o -13 10 1 4645.56 6195.44 869.23 o -10 10 1 1023428.50 995256.38 9739.63 o -7 10 1 88650.35 92424.05 2140.50 o -4 10 1 361737.94 368012.88 3038.87 o -1 10 1 362.59 1342.39 493.93 o 2 10 1 67311.29 67246.05 2299.52 o 5 10 1 292588.91 294724.31 3688.24 o 8 10 1 69246.17 68173.95 2898.96 o -21 11 1 32364.40 34259.61 2501.64 o -18 11 1 133804.02 130776.15 3908.43 o -15 11 1 390275.31 377156.13 6459.86 o -12 11 1 105154.20 107641.55 2592.82 o -9 11 1 304642.53 311061.59 3928.34 o -6 11 1 13828.82 14971.53 1055.64 o -3 11 1 75869.64 75260.16 1987.11 o 0 11 1 316494.06 319763.88 4427.30 o 3 11 1 39442.36 43206.01 1561.74 o 6 11 1 15405.18 19048.23 1545.82 o 9 11 1 41886.82 40566.16 2554.94 o -23 12 1 219177.41 204504.06 6318.60 o -20 12 1 64435.21 64234.68 3046.14 o -17 12 1 157276.06 159134.48 3575.59 o -14 12 1 36822.59 35696.76 1768.65 o -11 12 1 88551.94 92099.47 2232.11 o -8 12 1 206043.08 193843.11 3388.77 o -5 12 1 37389.57 39976.50 1058.06 o -2 12 1 845.72 2322.08 627.04 o 1 12 1 3947.06 5852.25 869.48 o 4 12 1 142518.95 141877.56 3196.63 o 7 12 1 195975.53 190277.50 5070.27 o 10 12 1 67763.29 66066.46 3804.37 o -25 13 1 5530.02 5292.16 1611.74 o -22 13 1 232696.27 233316.19 5713.53 o -19 13 1 95505.81 89322.26 3423.02 o -16 13 1 13539.06 15308.59 1363.68 o -13 13 1 819.79 1897.79 635.30 o -10 13 1 8695.59 10952.61 1021.10 o -7 13 1 8024.80 10507.35 1000.82 o -4 13 1 185281.98 183351.67 3241.02 o -1 13 1 418817.03 389909.19 5462.43 o 2 13 1 17671.88 19762.38 1455.97 o 5 13 1 386179.50 367794.97 6438.29 o 8 13 1 1169.61 1850.76 1112.86 o 11 13 1 4159.22 5895.85 1712.02 o -27 14 1 131140.83 122790.94 7114.99 o -24 14 1 676.21 2912.45 1166.99 o -21 14 1 22802.88 22933.64 2167.30 o -18 14 1 52547.17 55690.70 2360.28 o -15 14 1 7697.73 7676.91 1037.88 o -12 14 1 12793.73 14023.79 1053.73 o -9 14 1 138012.02 140608.19 3186.28 o -6 14 1 522519.63 510949.91 5173.63 o -3 14 1 88706.05 89087.79 2501.55 o 0 14 1 72546.02 74156.34 2792.81 o 3 14 1 5736.92 7876.07 1320.94 o 6 14 1 4531.57 4657.17 1357.28 o 9 14 1 34408.75 35848.66 3171.64 o 12 14 1 5893.68 5701.38 1682.96 o -29 15 1 117.98 2393.66 1795.00 o -26 15 1 3477.79 4592.81 1925.70 o -23 15 1 93407.41 91345.20 4423.62 o -20 15 1 6485.35 6451.93 1518.23 o -17 15 1 20695.09 20223.71 1878.85 o -14 15 1 224567.38 223054.44 4862.56 o -11 15 1 4172.58 5519.86 884.58 o -8 15 1 474939.63 462887.06 5724.14 o -5 15 1 170442.61 167227.38 3207.44 o -2 15 1 157.52 1238.90 627.18 o 1 15 1 5611.13 7518.24 1105.18 o 4 15 1 335.93 1757.61 884.81 o 7 15 1 1887.23 3884.10 1273.04 o 10 15 1 5689.68 7081.33 1819.63 o 13 15 1 90604.09 91894.10 5990.23 o -31 16 1 61320.66 61923.41 5581.57 o -28 16 1 7428.19 7083.20 2220.33 o -25 16 1 4176.18 4877.11 1598.45 o -22 16 1 27660.63 23876.72 2646.12 o -19 16 1 258787.34 247202.97 5588.00 o -16 16 1 185671.61 172315.81 4508.52 o -13 16 1 281072.13 279033.47 4184.81 o -10 16 1 18507.63 19049.14 1415.97 o -7 16 1 6079.78 8305.52 857.03 o -4 16 1 45416.76 47135.78 2024.93 o -1 16 1 2374.67 1995.26 747.69 o 2 16 1 19898.04 23192.23 2048.99 o 5 16 1 72817.05 64253.21 3778.66 o 8 16 1 269443.56 257035.05 7359.05 o 11 16 1 724.78 1370.72 1254.74 o 14 16 1 62872.50 67453.66 5587.13 o -30 17 1 36734.36 39870.58 4960.76 o -27 17 1 18727.65 15243.66 2867.80 o -24 17 1 20005.14 18340.49 2520.43 o -21 17 1 172172.23 163471.56 5594.56 o -18 17 1 80784.45 78841.13 3321.29 o -15 17 1 26419.40 29007.05 2192.60 o -12 17 1 19351.41 19877.28 1485.80 o -9 17 1 101429.41 95377.55 2662.43 o -6 17 1 30310.43 30616.63 2142.89 o -3 17 1 73548.98 75527.38 2641.93 o 0 17 1 345960.88 322423.38 6259.76 o 3 17 1 89269.34 86596.41 3571.41 o 6 17 1 183660.34 170072.63 5913.11 o 9 17 1 106026.43 99810.11 5065.14 o 12 17 1 223.51 1189.66 1428.09 o 15 17 1 573.01 638.89 1741.44 o -32 18 1 7051.33 7224.06 2477.91 o -29 18 1 48843.17 45017.68 4719.29 o -26 18 1 35595.83 37001.52 3432.00 o -23 18 1 32998.14 28192.49 2950.61 o -20 18 1 2695.42 4337.35 1404.90 o -17 18 1 77280.19 79611.52 4286.45 o -14 18 1 241655.36 234143.53 5261.43 o -11 18 1 15985.72 16651.44 1429.99 o -8 18 1 5988.50 8008.38 1324.67 o -5 18 1 196048.86 186371.81 4722.02 o -2 18 1 392.45 2682.58 946.62 o 1 18 1 342427.91 332223.81 6678.76 o 4 18 1 29459.48 27822.96 2857.83 o 7 18 1 2867.81 5525.41 1606.58 o 10 18 1 15559.47 12806.78 2437.49 o 13 18 1 10383.85 11181.61 2799.35 o -31 19 1 15303.79 15871.21 3266.84 o -28 19 1 3680.18 5494.94 2201.81 o -25 19 1 2891.68 1226.09 1228.85 o -22 19 1 166617.39 168112.86 5899.96 o -19 19 1 32878.31 34530.66 2580.51 o -16 19 1 102908.79 96513.48 3594.06 o -13 19 1 16089.17 16995.43 1873.07 o -10 19 1 34627.14 35147.90 2358.46 o -7 19 1 88271.53 83885.71 3367.35 o -4 19 1 17016.66 16811.89 1870.57 o -1 19 1 23301.87 26451.30 2215.78 o 2 19 1 1478.68 2994.08 1128.85 o 5 19 1 13783.20 13414.80 2245.35 o 8 19 1 26935.32 27419.20 3220.88 o 11 19 1 15697.33 15070.79 2756.86 o -30 20 1 37634.79 37189.00 4536.06 o -27 20 1 118703.16 110532.38 5452.42 o -24 20 1 44127.96 44396.53 3665.39 o -21 20 1 32301.64 32911.25 3074.00 o -18 20 1 72239.49 65226.70 3301.33 o -15 20 1 9102.83 8673.22 1452.57 o -12 20 1 330735.72 313454.22 6108.35 o -9 20 1 57331.23 52315.75 2862.08 o -6 20 1 2769.53 3385.04 1101.00 o -3 20 1 3874.84 6288.43 1496.42 o 0 20 1 85874.00 85486.55 4290.09 o 3 20 1 11338.77 8630.76 2457.81 o 6 20 1 29834.12 31803.89 3345.92 o 9 20 1 131899.20 128562.22 6107.03 o 12 20 1 4290.08 8044.27 7687.15 o -32 21 1 37202.89 37693.03 7179.94 o -29 21 1 52250.21 55642.11 5096.73 o -26 21 1 206.46 1993.37 1401.56 o -23 21 1 1418.15 759.97 1180.53 o -20 21 1 81319.47 79393.40 3708.39 o -17 21 1 38538.01 40896.12 2746.97 o -14 21 1 8494.57 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