#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2014610.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_2014610_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 10.2132 _cell_length_b 10.2132 _cell_length_c 10.2132 _exptl_crystal_F_000 1096.48 _reflns_d_resolution_high 0.7787 _[local]_cod_data_source_file bc1051II_293_Ksup4.hkl _[local]_cod_data_source_block II_293_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 272.73 _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 1 390.08 357.29 19.99 o 0 1 1 62.55 100.72 4.83 o 1 1 1 348.16 355.98 5.81 o 0 0 2 41.19 64.25 2.94 o 1 0 2 82.66 113.30 4.60 o -1 1 2 4738.18 4379.54 262.14 o 0 1 2 1694.89 1828.19 33.69 o 1 1 2 4906.39 5484.56 342.13 o -2 2 2 2169.78 1898.45 168.87 o -1 2 2 986.66 998.33 36.41 o 0 2 2 6194.69 5579.46 236.46 o 1 2 2 942.09 1027.18 25.50 o 2 2 2 2152.54 2346.54 16.44 o 1 0 3 74380.57 44545.03 1352.22 o 2 0 3 2835.58 2829.27 143.92 o -2 1 3 37157.70 37969.95 689.11 o -1 1 3 16324.80 16929.41 796.18 o 0 1 3 57716.62 42726.46 699.59 o 1 1 3 16182.68 14830.70 256.21 o 2 1 3 37252.98 32136.28 580.82 o -2 2 3 3122.91 2985.52 98.23 o -1 2 3 17612.67 16954.65 380.69 o 0 2 3 19503.29 20949.90 347.31 o 1 2 3 17500.42 17940.49 430.47 o 2 2 3 3254.35 3283.66 81.58 o -3 3 3 4958.20 5341.99 165.93 o -2 3 3 6837.20 7479.23 240.51 o -1 3 3 5027.74 5111.40 49.66 o 0 3 3 72.12 130.25 15.72 o 1 3 3 4859.73 4621.68 23.42 o 2 3 3 6870.55 7954.90 299.64 o 3 3 3 5228.26 5561.11 449.02 o 0 0 4 62.77 20.35 3.13 o 1 0 4 6086.47 6562.68 248.09 o 2 0 4 5154.37 5189.58 158.74 o 3 0 4 6444.74 6469.66 263.43 o -3 1 4 10815.21 11487.57 341.51 o -2 1 4 1501.58 1621.60 61.15 o -1 1 4 772.42 797.15 63.19 o 0 1 4 2622.04 2504.38 97.49 o 1 1 4 802.83 858.92 28.92 o 2 1 4 1565.26 1607.52 218.18 o 3 1 4 10660.73 10115.62 270.63 o -3 2 4 13952.80 14576.01 318.18 o -2 2 4 27367.48 27029.63 347.20 o -1 2 4 1157.13 1128.74 179.19 o 0 2 4 2237.62 2429.64 158.34 o 1 2 4 1131.81 1085.09 204.79 o 2 2 4 27507.20 27809.52 926.03 o 3 2 4 13738.86 15526.71 308.22 o -3 3 4 1464.18 1273.09 159.30 o -2 3 4 865.18 821.55 36.81 o -1 3 4 23078.81 21611.78 331.63 o 0 3 4 1804.28 1856.64 231.62 o 1 3 4 22862.34 23256.51 429.01 o 2 3 4 872.66 779.46 43.89 o 3 3 4 1478.92 1348.93 145.66 o -4 4 4 30820.57 35040.09 237.68 o -3 4 4 2814.62 2736.46 133.72 o -2 4 4 3203.26 3657.06 244.58 o -1 4 4 14596.57 16513.47 300.80 o 0 4 4 4318.15 4286.78 323.74 o 1 4 4 14625.88 15006.71 377.39 o 2 4 4 3163.06 3320.04 142.39 o 3 4 4 2678.77 2733.82 86.80 o 4 4 4 31009.58 24469.86 155.96 o 1 0 5 8633.92 9247.08 192.45 o 2 0 5 2730.07 2392.56 65.15 o 3 0 5 984.40 923.79 74.76 o 4 0 5 4109.04 3976.02 191.32 o -4 1 5 5830.74 6766.06 327.25 o -3 1 5 1498.27 1394.88 49.98 o -2 1 5 417.54 325.46 17.06 o -1 1 5 1273.71 1158.53 32.30 o 0 1 5 7587.42 7803.74 228.00 o 1 1 5 1240.94 1488.49 61.21 o 2 1 5 409.16 503.78 52.16 o 3 1 5 1492.62 1714.92 95.53 o 4 1 5 5901.65 5788.04 390.88 o -4 2 5 8981.84 7726.20 265.52 o -3 2 5 19048.66 20266.66 85.54 o -2 2 5 373.01 452.19 29.27 o -1 2 5 3192.53 3012.93 123.52 o 0 2 5 8310.17 8653.87 330.49 o 1 2 5 3187.83 3643.37 274.77 o 2 2 5 353.99 379.08 22.72 o 3 2 5 19149.37 19285.21 352.79 o 4 2 5 8933.11 9778.08 622.73 o -4 3 5 4772.27 5231.11 196.94 o -3 3 5 3601.19 3775.34 80.65 o -2 3 5 20941.95 22457.78 463.47 o -1 3 5 155.90 206.77 31.43 o 0 3 5 7758.32 7917.55 406.92 o 1 3 5 150.57 159.78 19.22 o 2 3 5 21140.99 23844.37 526.87 o 3 3 5 3681.40 3458.15 211.29 o 4 3 5 4837.73 5018.71 295.78 o -4 4 5 3120.86 2817.48 279.45 o -3 4 5 4168.80 3801.39 133.06 o -2 4 5 2443.94 2403.76 68.43 o -1 4 5 17938.04 16883.41 255.58 o 0 4 5 5342.28 6464.36 367.30 o 1 4 5 18071.89 20008.74 602.19 o 2 4 5 2350.28 2430.25 66.61 o 3 4 5 4190.76 4295.80 107.76 o 4 4 5 3087.73 3242.35 180.96 o -5 5 5 15805.32 14710.55 115.52 o -4 5 5 5815.66 5644.73 289.82 o -3 5 5 2574.49 2652.50 129.23 o -2 5 5 3280.67 3164.35 67.02 o -1 5 5 947.21 863.87 70.99 o 0 5 5 5658.69 6599.50 237.31 o 1 5 5 909.31 829.03 52.88 o 2 5 5 3275.32 2897.50 121.83 o 3 5 5 2499.83 2556.51 239.28 o 4 5 5 5830.72 5896.16 498.03 o 5 5 5 15544.12 18742.72 141.75 o 0 0 6 12956.80 12588.57 487.63 o 1 0 6 18324.47 21463.42 662.95 o 2 0 6 11771.53 14194.99 609.08 o 3 0 6 9647.01 10393.74 293.55 o 4 0 6 3258.09 3117.71 242.83 o 5 0 6 214.11 216.25 31.85 o -5 1 6 3450.93 3482.97 203.92 o -4 1 6 224.92 243.26 62.51 o -3 1 6 26559.60 28779.26 491.02 o -2 1 6 3211.69 3181.39 104.34 o -1 1 6 17077.50 16512.83 557.68 o 0 1 6 11242.32 11052.50 332.54 o 1 1 6 16825.05 17662.97 419.54 o 2 1 6 3230.05 3369.49 104.09 o 3 1 6 26728.14 28389.13 944.18 o 4 1 6 240.72 211.76 42.56 o 5 1 6 3419.65 3483.12 112.69 o -5 2 6 954.73 937.29 33.34 o -4 2 6 6554.45 6265.50 247.32 o -3 2 6 2340.70 2094.77 90.68 o -2 2 6 5449.35 6045.76 207.65 o -1 2 6 10400.19 9806.54 212.74 o 0 2 6 10210.58 9991.75 243.06 o 1 2 6 10604.75 10625.15 328.03 o 2 2 6 5426.74 5140.16 140.50 o 3 2 6 2353.04 2445.70 48.92 o 4 2 6 6474.26 6044.22 369.59 o 5 2 6 864.96 822.76 52.17 o -5 3 6 5678.29 5740.50 51.77 o -4 3 6 1460.17 1535.49 66.01 o -3 3 6 2782.12 2996.55 82.66 o -2 3 6 4975.36 4978.28 94.00 o -1 3 6 558.66 670.43 48.33 o 0 3 6 18907.12 19655.87 359.30 o 1 3 6 566.63 720.40 80.90 o 2 3 6 4708.20 4597.41 92.33 o 3 3 6 2803.76 2822.26 46.56 o 4 3 6 1555.51 1532.94 76.67 o 5 3 6 5838.69 5462.28 41.25 o -5 4 6 2003.35 1872.44 148.30 o -4 4 6 1027.74 1230.02 177.97 o -3 4 6 712.56 712.04 45.17 o -2 4 6 3486.96 3586.09 61.99 o -1 4 6 350.99 376.99 46.44 o 0 4 6 411.81 386.40 23.89 o 1 4 6 385.25 307.88 47.55 o 2 4 6 3382.93 3099.58 81.72 o 3 4 6 747.98 804.95 44.02 o 4 4 6 1043.52 1101.44 100.90 o 5 4 6 2102.52 2632.56 47.52 o -5 5 6 2751.38 2729.05 56.86 o -4 5 6 25.32 64.69 21.34 o -3 5 6 4214.15 4102.18 196.20 o -2 5 6 4427.62 3929.09 87.90 o -1 5 6 9747.06 9225.92 95.35 o 0 5 6 199.02 186.77 15.85 o 1 5 6 9892.23 9599.73 202.96 o 2 5 6 4455.36 4793.79 93.16 o 3 5 6 4215.02 4401.73 69.52 o 4 5 6 19.04 23.37 10.19 o 5 5 6 2780.18 4187.06 64.05 o -6 6 6 7418.95 7087.62 78.51 o -5 6 6 1113.88 850.03 99.17 o -4 6 6 8093.09 8491.81 316.17 o -3 6 6 1028.04 1062.15 94.54 o -2 6 6 3103.84 3336.87 139.06 o -1 6 6 1016.85 1128.61 89.93 o 0 6 6 14769.92 14851.20 362.18 o 1 6 6 971.02 1059.37 116.11 o 2 6 6 3094.72 3120.77 108.56 o 3 6 6 1046.66 999.78 26.93 o 4 6 6 8254.22 9517.10 1149.41 o 5 6 6 1094.68 2097.31 45.85 o 1 0 7 1944.58 1759.23 24.50 o 2 0 7 3910.11 4127.89 421.11 o 3 0 7 157.03 144.21 7.24 o 4 0 7 8327.45 8048.77 172.81 o 5 0 7 1985.09 1926.54 74.59 o 6 0 7 4323.92 3927.06 126.89 o -6 1 7 481.12 470.53 75.45 o -5 1 7 1200.12 1224.72 262.90 o -4 1 7 4705.15 4863.14 245.11 o -3 1 7 11063.15 10355.03 126.58 o -2 1 7 9284.79 9618.94 218.66 o -1 1 7 263.11 195.26 17.86 o 0 1 7 1970.73 1864.97 70.14 o 1 1 7 226.17 208.39 37.77 o 2 1 7 9138.00 9180.06 147.52 o 3 1 7 11092.35 11354.10 196.73 o 4 1 7 4653.90 4332.74 259.77 o 5 1 7 1265.19 1303.68 148.67 o 6 1 7 480.99 492.28 91.54 o -6 2 7 1519.13 1623.56 58.04 o -5 2 7 10209.73 10484.02 358.90 o -4 2 7 8060.50 7895.26 291.37 o -3 2 7 3524.97 3365.89 162.83 o -2 2 7 2807.97 2739.11 90.65 o -1 2 7 1126.40 1064.54 32.10 o 0 2 7 7042.57 6855.73 138.48 o 1 2 7 1140.58 1040.91 41.47 o 2 2 7 2767.19 2573.74 103.85 o 3 2 7 3528.65 4050.61 152.91 o 4 2 7 7925.50 7553.07 196.36 o 5 2 7 10162.83 10904.86 344.36 o 6 2 7 1533.23 1569.85 100.90 o -6 3 7 6032.08 6068.04 329.51 o -5 3 7 2595.43 2783.19 86.05 o -4 3 7 801.90 862.30 64.39 o -3 3 7 7554.91 7870.84 286.54 o -2 3 7 51.71 51.04 17.73 o -1 3 7 2502.96 2606.61 169.29 o 0 3 7 31456.42 29816.44 626.73 o 1 3 7 2424.96 2311.25 141.08 o 2 3 7 45.77 163.03 38.73 o 3 3 7 7512.42 7847.61 529.60 o 4 3 7 817.47 855.90 110.95 o 5 3 7 2547.89 2697.05 428.00 o 6 3 7 5933.24 7369.37 383.37 o -6 4 7 2592.47 2740.82 187.56 o -5 4 7 2728.62 2390.23 40.19 o -4 4 7 101.10 124.70 36.83 o -3 4 7 21650.64 24304.73 215.55 o -2 4 7 393.83 381.31 32.17 o -1 4 7 167.42 296.10 68.78 o 0 4 7 3895.67 3552.39 120.56 o 1 4 7 170.32 158.48 31.17 o 2 4 7 376.37 368.75 44.88 o 3 4 7 21545.84 23497.79 871.18 o 4 4 7 126.77 287.35 63.72 o 5 4 7 2760.09 2781.38 211.82 o 6 4 7 2577.80 2402.32 118.45 o -6 5 7 8061.76 7785.71 150.57 o -5 5 7 3500.46 3375.40 79.52 o -4 5 7 759.80 869.66 86.19 o -3 5 7 1561.94 1434.98 170.85 o -2 5 7 8969.09 8503.85 154.56 o -1 5 7 1639.35 1611.52 63.26 o 0 5 7 40.53 125.85 64.75 o 1 5 7 1760.43 1833.21 78.50 o 2 5 7 9024.95 8653.94 349.49 o 3 5 7 1531.19 1843.62 22.98 o 4 5 7 777.75 787.76 104.98 o 5 5 7 3470.97 4137.49 365.60 o 6 5 7 8050.94 7607.81 153.49 o -6 6 7 924.29 1014.02 88.82 o -5 6 7 598.78 648.65 117.27 o -4 6 7 1886.09 1990.63 118.76 o -3 6 7 862.66 945.03 113.04 o -2 6 7 2237.99 2041.76 151.09 o -1 6 7 6661.41 5830.25 163.11 o 0 6 7 999.51 1113.42 116.09 o 1 6 7 6613.13 5993.69 104.33 o 2 6 7 2074.89 2001.47 153.88 o 3 6 7 882.70 1082.89 176.93 o 4 6 7 1954.39 2236.71 102.25 o 5 6 7 630.79 457.36 25.80 o 6 6 7 947.66 841.57 32.34 o -7 7 7 3298.09 3595.73 346.92 o -6 7 7 838.33 1165.52 184.62 o -5 7 7 606.53 534.97 38.58 o -4 7 7 125.03 114.99 23.93 o -3 7 7 685.33 563.27 53.38 o -2 7 7 794.17 734.13 98.13 o -1 7 7 904.57 886.70 53.25 o 0 7 7 3083.07 2876.24 250.23 o 1 7 7 906.25 893.55 58.53 o 2 7 7 771.03 816.35 115.92 o 3 7 7 627.78 614.89 55.60 o 4 7 7 112.67 126.43 43.14 o 5 7 7 629.35 614.64 29.15 o 6 7 7 852.75 552.16 26.23 o 7 7 7 3399.45 2887.42 61.96 o 0 0 8 3150.67 2742.89 338.80 o 1 0 8 2806.66 2698.09 49.80 o 2 0 8 1121.15 1009.19 67.19 o 3 0 8 272.56 347.40 40.60 o 4 0 8 898.31 833.74 193.54 o 5 0 8 906.07 1023.50 67.27 o 6 0 8 7692.80 8327.00 331.41 o 7 0 8 18.43 25.74 12.55 o -7 1 8 7793.42 7492.32 299.58 o -6 1 8 3918.75 4085.37 193.75 o -5 1 8 1585.01 1785.07 131.45 o -4 1 8 3218.48 3208.30 288.91 o -3 1 8 7316.32 7705.00 411.23 o -2 1 8 1234.73 1237.92 137.89 o -1 1 8 936.76 894.65 69.78 o 0 1 8 935.69 891.51 45.60 o 1 1 8 970.40 974.97 66.41 o 2 1 8 1258.80 1079.71 140.18 o 3 1 8 7217.14 7969.75 341.95 o 4 1 8 3238.44 3007.50 37.46 o 5 1 8 1628.36 1701.28 46.81 o 6 1 8 3990.92 4352.04 88.58 o 7 1 8 7873.49 8217.75 385.55 o -7 2 8 23.33 26.37 2.80 o -6 2 8 3954.76 3494.24 175.38 o -5 2 8 562.11 476.48 88.88 o -4 2 8 3348.71 3178.64 142.35 o -3 2 8 995.74 1031.20 65.29 o -2 2 8 13536.20 13578.57 314.53 o -1 2 8 2467.16 2212.87 164.17 o 0 2 8 4774.41 4377.40 138.92 o 1 2 8 2439.95 2281.36 115.05 o 2 2 8 13845.73 14610.54 385.35 o 3 2 8 1003.20 1246.29 158.06 o 4 2 8 3433.16 3880.33 459.93 o 5 2 8 542.68 631.93 144.53 o 6 2 8 3969.89 3910.18 315.70 o 7 2 8 28.32 34.47 5.33 o -7 3 8 1626.00 1667.44 183.41 o -6 3 8 2659.24 2740.70 120.02 o -5 3 8 5300.29 5297.88 150.42 o -4 3 8 357.80 498.49 39.01 o -3 3 8 2046.52 2216.66 136.54 o -2 3 8 309.85 387.17 23.08 o -1 3 8 4847.10 4912.63 226.50 o 0 3 8 1610.40 1542.34 60.43 o 1 3 8 4776.17 4596.51 164.23 o 2 3 8 335.98 302.44 45.87 o 3 3 8 2068.23 2015.85 247.15 o 4 3 8 341.83 472.74 75.00 o 5 3 8 5389.14 6094.27 289.40 o 6 3 8 2626.35 2835.69 627.73 o 7 3 8 1631.73 1467.98 160.52 o -7 4 8 570.14 474.69 23.93 o -6 4 8 3073.09 2742.60 101.53 o -5 4 8 3122.45 2960.10 166.85 o -4 4 8 1712.05 1913.25 110.01 o -3 4 8 7263.66 7411.49 164.90 o -2 4 8 4880.41 4644.46 89.63 o -1 4 8 495.22 383.97 68.63 o 0 4 8 609.79 626.04 78.09 o 1 4 8 479.58 534.61 39.50 o 2 4 8 4873.34 5169.00 718.44 o 3 4 8 7233.34 7081.79 551.77 o 4 4 8 1684.17 1832.11 32.54 o 5 4 8 3032.72 3116.44 104.98 o 6 4 8 3034.76 3210.00 375.04 o 7 4 8 558.95 615.53 64.57 o -7 5 8 136.77 138.54 25.53 o -6 5 8 2384.38 2575.32 151.99 o -5 5 8 1475.97 1630.74 78.91 o -4 5 8 1395.89 1409.36 94.01 o -3 5 8 3430.16 3126.62 56.59 o -2 5 8 2802.74 2606.74 86.73 o -1 5 8 6478.15 6035.93 153.82 o 0 5 8 7661.64 7029.29 274.63 o 1 5 8 6501.08 5906.31 239.30 o 2 5 8 2865.25 3018.39 137.14 o 3 5 8 3383.52 3837.12 162.99 o 4 5 8 1356.87 1410.00 124.40 o 5 5 8 1493.74 1740.33 57.83 o 6 5 8 2298.86 2317.80 124.68 o 7 5 8 144.04 227.60 18.60 o -7 6 8 3215.87 2991.44 134.02 o -6 6 8 2298.01 2070.32 120.67 o -5 6 8 1773.31 2074.55 74.26 o -4 6 8 3570.54 3272.21 111.34 o -3 6 8 1063.79 956.93 49.76 o -2 6 8 717.56 699.07 88.92 o -1 6 8 219.31 226.77 27.34 o 0 6 8 5391.47 5293.74 355.72 o 1 6 8 223.42 258.39 33.34 o 2 6 8 732.32 590.11 42.01 o 3 6 8 1081.24 1017.21 100.22 o 4 6 8 3539.43 3430.26 215.55 o 5 6 8 1685.71 1344.58 48.61 o 6 6 8 2349.68 2503.93 67.75 o 7 6 8 3151.04 2942.74 46.05 o -7 7 8 26.63 28.03 2.65 o -6 7 8 141.08 163.39 14.11 o -5 7 8 3755.15 3634.29 117.44 o -4 7 8 4065.22 3787.64 56.86 o -3 7 8 4822.17 5025.73 144.81 o -2 7 8 1253.54 1275.73 48.29 o -1 7 8 86.41 114.48 29.95 o 0 7 8 788.49 718.72 34.99 o 1 7 8 99.74 90.27 25.12 o 2 7 8 1211.79 1026.64 31.44 o 3 7 8 4870.07 4813.99 213.53 o 4 7 8 4107.95 4374.98 146.69 o 5 7 8 3809.29 4225.21 86.60 o 6 7 8 151.24 107.07 13.09 o 7 7 8 33.47 35.19 15.12 o -6 8 8 665.59 708.99 13.92 o -5 8 8 784.78 821.27 88.55 o -4 8 8 4457.56 4411.23 139.66 o -3 8 8 601.23 603.21 51.61 o -2 8 8 925.03 1035.55 48.84 o -1 8 8 696.87 618.53 79.50 o 0 8 8 3350.42 2867.96 123.57 o 1 8 8 737.42 816.51 232.30 o 2 8 8 944.46 869.95 27.08 o 3 8 8 616.10 584.52 23.97 o 4 8 8 4477.44 5602.73 457.98 o 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