#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2014611.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_2014611_Fobs loop_ _publ_author_name 'Gustafsson, Joacim C. M.' 'Norberg, Stefan T.' 'Svensson, G\"oran' 'Albertsson, J\"orgen' _publ_section_title ; Two new phosphate langbeinites, Rb~2~YbTi(PO~4~)~3~ and Rb~2~Yb~0.32~Ti~1.68~(PO~4~)~3~, investigated at 293 and 150K ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i9 _journal_page_last i13 _journal_volume 61 _journal_year 2005 _space_group_IT_number 198 _symmetry_space_group_name_Hall 'P 2ac 2ab 3' _symmetry_space_group_name_H-M 'P 21 3' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 10.2228 _cell_length_b 10.2228 _cell_length_c 10.2228 _exptl_crystal_F_000 1096.48 _reflns_d_resolution_high 0.7772 _[local]_cod_data_source_file bc1051II_150_Ksup5.hkl _[local]_cod_data_source_block II_150_K #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P 21 3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 273.40 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' 'y, z, x' '-y+1/2, -z, x+1/2' 'y+1/2, -z+1/2, -x' '-y, z+1/2, -x+1/2' 'z, x, y' '-z, x+1/2, -y+1/2' '-z+1/2, -x, y+1/2' 'z+1/2, -x+1/2, -y' 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 1 1 358.87 364.07 9.70 o 0 1 1 75.69 96.29 4.48 o 1 1 1 320.15 400.70 9.20 o 0 0 2 37.94 55.93 2.41 o 1 0 2 94.62 131.38 6.07 o -1 1 2 4905.69 4779.96 115.86 o 0 1 2 1786.58 2012.67 45.77 o 1 1 2 5062.76 5186.64 129.64 o -2 2 2 2254.62 2104.49 79.41 o -1 2 2 1003.79 1069.29 47.51 o 0 2 2 6259.07 6424.46 174.69 o 1 2 2 961.37 1058.96 39.51 o 2 2 2 2236.49 2500.60 326.66 o 1 0 3 74745.60 64504.19 914.92 o 2 0 3 2749.73 2600.51 87.59 o -2 1 3 37403.35 40098.67 393.96 o -1 1 3 16290.50 17568.23 285.12 o 0 1 3 59152.72 58277.91 842.16 o 1 1 3 16153.28 17296.93 274.79 o 2 1 3 37496.55 42113.16 469.10 o -2 2 3 3277.87 3516.27 125.35 o -1 2 3 17587.05 18427.72 236.71 o 0 2 3 19556.94 20646.96 306.31 o 1 2 3 17476.22 19094.56 366.40 o 2 2 3 3406.50 3337.64 85.35 o -3 3 3 4950.93 5115.87 132.20 o -2 3 3 7147.18 7893.78 175.27 o -1 3 3 5087.05 5348.94 79.02 o 0 3 3 47.15 210.55 16.10 o 1 3 3 4932.61 5145.88 169.29 o 2 3 3 7176.66 8212.79 308.76 o 3 3 3 5212.57 5226.19 200.65 o 0 0 4 61.42 34.02 4.90 o 1 0 4 6394.98 6875.44 110.36 o 2 0 4 5114.00 4654.61 126.31 o 3 0 4 6571.93 6833.76 152.94 o -3 1 4 11499.96 11408.75 184.56 o -2 1 4 1686.63 1680.53 60.90 o -1 1 4 879.26 917.79 55.06 o 0 1 4 2612.84 2618.20 59.24 o 1 1 4 909.98 1035.20 75.66 o 2 1 4 1748.03 1838.50 77.21 o 3 1 4 11347.87 11503.38 170.04 o -3 2 4 14257.29 14767.43 241.39 o -2 2 4 27652.16 28635.63 367.14 o -1 2 4 1111.82 1066.69 121.03 o 0 2 4 2507.80 2679.16 70.05 o 1 2 4 1079.75 935.38 95.30 o 2 2 4 27789.95 29297.77 393.78 o 3 2 4 14048.00 14821.77 213.63 o -3 3 4 1370.73 1395.34 81.22 o -2 3 4 862.39 880.32 21.31 o -1 3 4 23502.81 24882.38 177.60 o 0 3 4 1914.60 2230.57 145.72 o 1 3 4 23303.08 23862.10 341.02 o 2 3 4 871.50 937.66 38.11 o 3 3 4 1386.42 1541.00 74.48 o -4 4 4 33609.43 35167.84 2056.97 o -3 4 4 2951.13 2955.74 80.27 o -2 4 4 3301.70 3372.49 106.40 o -1 4 4 14964.01 16307.69 348.79 o 0 4 4 4099.60 4071.50 101.77 o 1 4 4 14988.92 14989.87 203.58 o 2 4 4 3262.54 3209.11 73.12 o 3 4 4 2820.25 2923.63 93.94 o 4 4 4 33795.94 38303.62 713.35 o 1 0 5 8838.82 8582.98 150.96 o 2 0 5 2482.91 2504.40 47.21 o 3 0 5 948.53 945.19 51.90 o 4 0 5 4805.73 4417.23 99.75 o -4 1 5 6203.52 5886.91 129.23 o -3 1 5 1558.58 1440.16 66.78 o -2 1 5 495.54 479.53 16.98 o -1 1 5 1261.34 1274.82 50.52 o 0 1 5 8213.04 8017.39 170.57 o 1 1 5 1223.66 1263.45 28.17 o 2 1 5 486.69 529.95 12.04 o 3 1 5 1553.12 1554.95 74.95 o 4 1 5 6276.08 6218.32 108.27 o -4 2 5 8831.98 8738.08 199.29 o -3 2 5 19396.34 19791.28 233.81 o -2 2 5 394.67 405.68 29.07 o -1 2 5 3382.62 3531.01 171.19 o 0 2 5 8326.76 8775.61 134.95 o 1 2 5 3380.30 3364.41 210.91 o 2 2 5 376.52 435.59 20.24 o 3 2 5 19496.09 19699.28 255.64 o 4 2 5 8782.94 8870.85 189.36 o -4 3 5 4887.27 5033.67 146.96 o -3 3 5 3781.20 3789.27 91.74 o -2 3 5 21445.88 21435.55 378.88 o -1 3 5 190.90 226.59 15.29 o 0 3 5 7963.56 8119.24 244.10 o 1 3 5 185.09 212.83 10.08 o 2 3 5 21631.14 22551.07 339.16 o 3 3 5 3860.42 3722.45 103.77 o 4 3 5 4952.58 5212.94 93.89 o -4 4 5 3022.87 3014.43 111.96 o -3 4 5 4034.32 3783.83 82.10 o -2 4 5 2289.35 2229.97 64.22 o -1 4 5 18849.43 18602.56 486.16 o 0 4 5 5837.10 5889.94 92.56 o 1 4 5 18975.48 19543.51 308.87 o 2 4 5 2204.29 2115.06 60.83 o 3 4 5 4059.58 4103.92 65.73 o 4 4 5 2993.39 2944.08 113.11 o -5 5 5 15913.39 16172.74 402.56 o -4 5 5 6093.61 5576.60 170.49 o -3 5 5 2859.56 2627.21 68.38 o -2 5 5 3373.83 2988.53 165.93 o -1 5 5 924.36 817.13 27.68 o 0 5 5 6153.77 6250.15 207.74 o 1 5 5 890.51 811.67 24.46 o 2 5 5 3368.37 3118.04 71.98 o 3 5 5 2784.04 2788.25 86.09 o 4 5 5 6102.15 5951.40 193.06 o 5 5 5 15662.60 15238.04 677.34 o 0 0 6 11988.46 11440.69 345.53 o 1 0 6 18707.52 19018.77 378.87 o 2 0 6 11719.45 11927.99 316.55 o 3 0 6 10286.41 9882.37 200.00 o 4 0 6 3385.95 3393.50 160.76 o 5 0 6 196.66 216.33 25.98 o -5 1 6 3767.99 3733.92 117.81 o -4 1 6 194.36 224.46 30.06 o -3 1 6 27094.08 27843.29 310.65 o -2 1 6 3194.72 3121.09 57.88 o -1 1 6 17361.50 17453.38 287.76 o 0 1 6 11483.79 11009.91 203.96 o 1 1 6 17114.26 17025.55 258.10 o 2 1 6 3221.04 3089.19 78.54 o 3 1 6 27261.35 27030.06 541.33 o 4 1 6 208.77 234.80 23.20 o 5 1 6 3735.62 3695.33 122.76 o -5 2 6 979.49 985.67 43.21 o -4 2 6 6687.45 6292.69 129.42 o -3 2 6 2383.76 2299.05 60.36 o -2 2 6 5393.83 5713.42 185.41 o -1 2 6 10938.48 11051.55 147.12 o 0 2 6 10921.71 10706.10 127.79 o 1 2 6 11138.39 10741.73 169.43 o 2 2 6 5373.32 5702.33 165.78 o 3 2 6 2393.51 2509.28 86.44 o 4 2 6 6611.58 6357.30 119.44 o 5 2 6 895.04 816.61 37.86 o -5 3 6 6028.21 5901.60 55.83 o -4 3 6 1486.02 1435.68 70.25 o -3 3 6 3026.19 3140.08 85.73 o -2 3 6 5398.80 5310.38 79.36 o -1 3 6 673.67 752.74 38.21 o 0 3 6 19442.96 19772.36 329.72 o 1 3 6 681.80 690.18 49.58 o 2 3 6 5135.04 4769.29 123.09 o 3 3 6 3046.58 3181.32 57.41 o 4 3 6 1572.91 1623.93 36.37 o 5 3 6 6186.09 6567.69 96.43 o -5 4 6 1869.33 1863.22 72.76 o -4 4 6 1063.54 1093.90 91.38 o -3 4 6 782.76 724.51 54.07 o -2 4 6 3821.15 3813.09 87.19 o -1 4 6 299.68 255.93 20.53 o 0 4 6 368.00 363.95 31.90 o 1 4 6 327.37 266.03 26.82 o 2 4 6 3719.87 3804.93 84.51 o 3 4 6 816.79 881.52 31.83 o 4 4 6 1080.11 1104.89 119.93 o 5 4 6 1958.98 1892.94 89.92 o -5 5 6 2850.11 2733.38 71.70 o -4 5 6 50.25 70.38 8.77 o -3 5 6 4266.20 4004.21 133.66 o -2 5 6 4977.00 4660.91 106.08 o -1 5 6 9813.86 9050.40 200.24 o 0 5 6 326.35 335.39 10.69 o 1 5 6 9946.81 9755.48 112.98 o 2 5 6 5004.28 4783.87 66.74 o 3 5 6 4263.50 4546.32 121.67 o 4 5 6 38.17 55.18 6.79 o 5 5 6 2879.38 3106.06 91.66 o -6 6 6 8676.24 8452.41 827.07 o -5 6 6 1021.12 951.86 80.64 o -4 6 6 8905.25 8761.76 281.50 o -3 6 6 1054.99 1086.14 85.05 o -2 6 6 3206.71 3215.67 115.92 o -1 6 6 1187.77 1149.83 65.58 o 0 6 6 15534.37 14310.16 164.12 o 1 6 6 1140.56 1102.73 30.31 o 2 6 6 3203.08 3081.88 178.69 o 3 6 6 1070.80 1062.23 95.44 o 4 6 6 9069.88 9479.85 227.58 o 5 6 6 1002.36 963.37 66.27 o 6 6 6 8484.53 9174.86 779.90 o 1 0 7 1906.79 1756.78 48.84 o 2 0 7 4404.47 4287.04 144.77 o 3 0 7 90.24 90.07 4.35 o 4 0 7 8701.55 8206.72 103.84 o 5 0 7 2115.11 2001.90 69.67 o 6 0 7 5229.87 4795.80 128.64 o -6 1 7 467.52 503.10 32.86 o -5 1 7 1129.75 1161.84 81.17 o -4 1 7 4788.52 4646.50 130.29 o -3 1 7 10870.13 10978.88 167.41 o -2 1 7 10509.00 9922.35 159.22 o -1 1 7 252.04 241.63 15.10 o 0 1 7 1769.92 1684.36 56.84 o 1 1 7 212.34 186.97 13.55 o 2 1 7 10364.82 9832.69 186.22 o 3 1 7 10896.38 10803.33 162.17 o 4 1 7 4734.74 4391.59 123.16 o 5 1 7 1192.44 1153.78 128.97 o 6 1 7 468.03 456.45 24.63 o -6 2 7 1446.39 1303.20 105.03 o -5 2 7 10722.39 10900.33 265.35 o -4 2 7 9037.60 8472.29 152.84 o -3 2 7 3782.91 3668.33 104.88 o -2 2 7 2787.91 2611.48 52.69 o -1 2 7 1191.84 1202.89 40.15 o 0 2 7 7002.20 6418.59 113.44 o 1 2 7 1207.74 1165.02 34.49 o 2 2 7 2753.11 2708.63 62.02 o 3 2 7 3779.57 3958.24 131.71 o 4 2 7 8898.39 8412.58 157.50 o 5 2 7 10689.38 10365.15 139.36 o 6 2 7 1463.31 1465.05 44.34 o -6 3 7 6481.79 6291.22 352.46 o -5 3 7 2746.11 2594.37 106.24 o -4 3 7 813.60 767.10 55.25 o -3 3 7 7968.47 8303.30 103.22 o -2 3 7 41.02 93.91 25.29 o -1 3 7 2792.23 2833.90 115.66 o 0 3 7 33427.17 34342.04 664.34 o 1 3 7 2715.74 2732.06 92.10 o 2 3 7 38.50 117.90 28.73 o 3 3 7 7928.56 7965.51 195.09 o 4 3 7 831.91 853.46 66.41 o 5 3 7 2696.76 2459.68 108.82 o 6 3 7 6381.55 6424.81 231.32 o -6 4 7 2512.34 2532.02 40.85 o -5 4 7 2897.28 2811.49 86.87 o -4 4 7 96.67 144.91 24.81 o -3 4 7 23941.27 23686.43 261.68 o -2 4 7 311.33 308.52 28.58 o -1 4 7 129.40 182.47 34.34 o 0 4 7 4160.42 3978.66 161.14 o 1 4 7 136.16 236.88 37.52 o 2 4 7 296.13 309.45 36.37 o 3 4 7 23846.44 24113.38 284.34 o 4 4 7 120.47 146.27 25.97 o 5 4 7 2928.41 2815.47 117.23 o 6 4 7 2495.59 2453.60 56.38 o -6 5 7 8795.02 8909.54 231.25 o -5 5 7 3717.13 3718.91 91.21 o -4 5 7 568.26 606.08 49.54 o -3 5 7 1507.05 1495.82 100.72 o -2 5 7 9585.23 9586.45 287.45 o -1 5 7 1782.55 1643.98 74.43 o 0 5 7 77.84 182.96 24.80 o 1 5 7 1900.67 1992.79 70.52 o 2 5 7 9635.90 9815.27 278.09 o 3 5 7 1477.98 1460.33 162.73 o 4 5 7 584.76 573.32 61.29 o 5 5 7 3689.69 3672.03 108.19 o 6 5 7 8794.17 8712.91 309.56 o -6 6 7 944.26 934.58 23.91 o -5 6 7 604.68 600.18 81.44 o -4 6 7 1839.30 1932.81 62.20 o -3 6 7 866.57 953.75 104.32 o -2 6 7 2208.32 2285.02 130.66 o -1 6 7 7063.19 6793.02 126.49 o 0 6 7 1294.27 1394.99 179.91 o 1 6 7 7015.36 6969.27 269.28 o 2 6 7 2043.49 1938.18 79.94 o 3 6 7 884.95 885.30 83.53 o 4 6 7 1901.17 1783.22 65.35 o 5 6 7 635.05 722.28 61.79 o 6 6 7 963.89 935.12 36.06 o -7 7 7 3359.90 3608.20 171.19 o -6 7 7 894.26 972.86 82.61 o -5 7 7 908.90 892.31 34.02 o -4 7 7 145.63 249.77 35.18 o -3 7 7 769.71 787.48 58.84 o -2 7 7 644.46 683.22 84.76 o 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259.33 o -5 2 8 400.41 463.58 48.62 o -4 2 8 3653.82 3627.43 114.54 o -3 2 8 1088.60 1086.41 61.80 o -2 2 8 14213.66 13900.13 257.76 o -1 2 8 2817.97 2641.13 92.01 o 0 2 8 4968.16 4717.28 100.29 o 1 2 8 2787.89 2650.11 73.82 o 2 2 8 14516.25 14340.29 233.63 o 3 2 8 1097.36 1151.25 84.34 o 4 2 8 3734.00 3483.48 102.07 o 5 2 8 384.99 464.98 52.11 o 6 2 8 4238.36 4087.45 171.38 o 7 2 8 78.18 99.36 5.96 o -7 3 8 1390.23 1377.87 83.86 o -6 3 8 2905.29 2931.87 166.42 o -5 3 8 5728.59 5521.81 170.44 o -4 3 8 321.04 391.92 30.86 o -3 3 8 2181.53 2256.45 120.19 o -2 3 8 311.41 382.55 27.31 o -1 3 8 4861.16 4873.44 310.81 o 0 3 8 1801.01 1784.86 77.66 o 1 3 8 4795.43 4628.62 131.42 o 2 3 8 341.14 412.08 27.23 o 3 3 8 2203.43 2245.09 117.55 o 4 3 8 311.96 308.92 35.97 o 5 3 8 5811.77 5959.64 152.69 o 6 3 8 2866.50 3037.54 169.96 o 7 3 8 1396.57 1398.24 63.20 o -7 4 8 588.38 591.68 27.50 o -6 4 8 3521.59 3429.71 179.19 o -5 4 8 3570.57 3498.08 165.22 o -4 4 8 1514.57 1518.69 65.77 o -3 4 8 7429.27 7699.03 207.10 o -2 4 8 5006.13 5138.04 250.19 o -1 4 8 407.86 357.38 34.10 o 0 4 8 584.45 628.56 44.00 o 1 4 8 394.27 359.06 39.13 o 2 4 8 4998.93 4948.31 176.26 o 3 4 8 7396.52 7591.90 196.04 o 4 4 8 1491.97 1580.12 79.29 o 5 4 8 3480.19 3405.50 139.97 o 6 4 8 3478.41 3447.30 108.32 o 7 4 8 577.06 566.30 25.33 o -7 5 8 84.69 122.94 17.34 o -6 5 8 2269.71 2276.09 113.54 o -5 5 8 1483.40 1460.36 37.69 o -4 5 8 1547.51 1568.25 38.67 o -3 5 8 3317.12 3266.76 94.09 o -2 5 8 3219.37 3105.06 62.84 o -1 5 8 6732.19 6843.27 107.89 o 0 5 8 7990.49 7645.27 209.15 o 1 5 8 6761.31 6591.05 128.94 o 2 5 8 3276.58 3139.56 73.56 o 3 5 8 3273.96 3219.81 229.77 o 4 5 8 1510.55 1439.10 45.34 o 5 5 8 1499.23 1496.29 91.16 o 6 5 8 2193.77 2093.39 141.85 o 7 5 8 90.18 96.25 19.56 o -7 6 8 3572.07 3587.67 108.24 o -6 6 8 2704.30 2760.77 86.03 o -5 6 8 1826.75 1909.94 94.04 o -4 6 8 3920.29 4023.43 160.05 o -3 6 8 854.63 832.87 57.15 o -2 6 8 919.39 905.03 54.51 o -1 6 8 238.22 283.53 27.65 o 0 6 8 6062.84 5956.68 227.25 o 1 6 8 241.58 238.22 23.91 o 2 6 8 936.69 794.39 105.31 o 3 6 8 875.52 845.21 98.80 o 4 6 8 3888.75 3804.83 141.71 o 5 6 8 1741.78 1705.45 71.20 o 6 6 8 2760.32 2698.75 75.27 o 7 6 8 3505.33 3458.42 153.59 o -7 7 8 14.70 14.76 3.14 o -6 7 8 209.80 241.18 38.97 o -5 7 8 3945.85 4143.15 126.24 o -4 7 8 4376.37 4562.55 132.44 o -3 7 8 5797.50 5828.75 125.38 o -2 7 8 1450.17 1432.85 53.51 o -1 7 8 90.38 121.11 18.70 o 0 7 8 463.65 426.67 19.49 o 1 7 8 103.73 88.67 23.70 o 2 7 8 1408.70 1375.83 80.15 o 3 7 8 5848.78 5427.46 168.70 o 4 7 8 4414.48 4451.78 87.88 o 5 7 8 3999.70 3702.81 189.74 o 6 7 8 220.20 267.94 27.98 o 7 7 8 19.55 28.99 4.21 o -6 8 8 796.80 767.38 43.28 o -5 8 8 764.48 752.21 60.31 o -4 8 8 4745.54 4728.88 129.09 o -3 8 8 816.65 844.08 84.43 o -2 8 8 1034.29 1049.00 73.49 o -1 8 8 718.08 631.85 49.39 o 0 8 8 3863.07 3871.59 123.73 o 1 8 8 758.03 699.32 127.46 o 2 8 8 1054.00 775.19 73.33 o 3 8 8 830.87 848.69 77.80 o 4 8 8 4762.70 4849.60 109.01 o 5 8 8 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