#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209679.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_2209679_Fobs loop_ _publ_author_name 'Gustafsson, Joacim C. M.' 'Norberg, Stefan T.' 'Svensson, G\"oran' _publ_section_title ; The langbeinite type Rb~2~TiY(PO~4~)~3~ ; _journal_coeditor_code WM2016 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i160 _journal_page_last i162 _journal_volume 62 _journal_year 2006 _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 10.2674 _cell_length_b 10.2674 _cell_length_c 10.2674 _exptl_crystal_F_000 1104.00 _reflns_d_resolution_high 0.6726 _[local]_cod_data_source_file wm2016Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' save in P 21 3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 280.02 _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 1 531.42 497.95 19.55 o 1 1 1 66.37 113.34 18.83 o 0 0 2 37.33 -4.34 24.34 o 1 0 2 25.05 20.15 16.43 o -1 1 2 6248.55 6833.31 147.52 o 0 1 2 1067.05 1305.73 20.15 o 1 1 2 3759.72 4010.52 60.03 o -2 2 2 2752.55 2707.97 66.74 o -1 2 2 1187.68 1264.85 20.13 o 0 2 2 7235.66 7435.98 109.65 o 1 2 2 737.23 825.48 23.63 o 2 2 2 2877.65 2703.68 67.10 o 1 0 3 78411.57 72790.37 2304.29 o 2 0 3 2032.27 2136.69 64.87 o -2 1 3 36900.03 37450.08 1151.72 o -1 1 3 15965.92 16260.23 539.00 o 0 1 3 58199.76 55668.91 377.33 o 1 1 3 15962.89 16040.90 78.61 o 2 1 3 38049.67 37857.67 412.06 o -2 2 3 3470.78 3673.27 158.28 o -1 2 3 16087.60 16536.26 245.46 o 0 2 3 21480.10 20639.44 343.23 o 1 2 3 18122.49 18404.01 320.97 o 2 2 3 3186.64 3032.40 89.95 o -3 3 3 4672.92 5210.59 111.32 o -2 3 3 7294.17 7885.38 212.05 o -1 3 3 5189.23 5066.58 57.54 o 0 3 3 2.49 243.94 95.91 o 1 3 3 5413.55 5664.92 174.67 o 2 3 3 7577.80 7907.82 235.83 o 3 3 3 3754.91 3669.67 89.51 o 0 0 4 39.74 45.59 22.74 o 1 0 4 7272.72 7253.85 192.13 o 2 0 4 5337.53 4830.92 156.79 o 3 0 4 5736.96 6355.77 73.44 o -3 1 4 10148.00 10065.92 287.52 o -2 1 4 1891.29 2016.68 28.79 o -1 1 4 1494.09 1597.92 68.01 o 0 1 4 2665.81 2381.68 30.47 o 1 1 4 1191.73 1257.57 39.79 o 2 1 4 1307.02 1274.48 18.89 o 3 1 4 11939.88 11638.26 152.36 o -3 2 4 14370.90 14941.27 95.83 o -2 2 4 27756.62 28517.82 431.21 o -1 2 4 1206.48 1122.72 52.98 o 0 2 4 2728.85 2911.92 32.42 o 1 2 4 1098.10 1017.35 70.06 o 2 2 4 27455.07 26860.83 429.03 o 3 2 4 12430.90 12908.16 227.31 o -3 3 4 1276.55 1385.60 47.97 o -2 3 4 704.37 791.68 24.56 o -1 3 4 25231.49 25341.08 446.35 o 0 3 4 2590.46 2572.85 65.67 o 1 3 4 24618.45 23887.00 660.31 o 2 3 4 1004.06 998.65 19.77 o 3 3 4 1397.65 1515.16 22.78 o -4 4 4 31101.37 34104.90 270.90 o -3 4 4 2644.69 2768.01 115.02 o -2 4 4 3522.46 3824.36 59.69 o -1 4 4 13134.06 13059.22 345.17 o 0 4 4 3343.75 3626.09 59.36 o 1 4 4 14080.69 13814.67 280.60 o 2 4 4 3839.05 3836.01 78.37 o 3 4 4 3227.30 3447.55 50.53 o 4 4 4 33436.31 32742.51 264.71 o 1 0 5 8982.25 9094.75 218.53 o 2 0 5 2262.67 2443.95 83.81 o 3 0 5 973.56 1017.31 31.21 o 4 0 5 5420.39 4619.77 122.70 o -4 1 5 6007.68 6283.68 79.38 o -3 1 5 1352.37 1332.79 66.76 o -2 1 5 776.24 791.21 26.09 o -1 1 5 1306.73 1459.80 35.21 o 0 1 5 9086.41 8696.16 113.24 o 1 1 5 963.36 1055.70 36.74 o 2 1 5 686.68 628.68 25.53 o 3 1 5 1354.52 1259.44 48.83 o 4 1 5 6128.55 5888.92 77.29 o -4 2 5 8876.89 9017.84 315.71 o -3 2 5 20323.96 20736.58 436.84 o -2 2 5 497.98 539.22 32.14 o -1 2 5 2922.56 3037.00 97.01 o 0 2 5 7259.37 7918.13 131.41 o 1 2 5 4001.25 4076.32 54.95 o 2 2 5 280.45 338.32 25.05 o 3 2 5 18107.91 17967.38 189.10 o 4 2 5 7941.39 7965.90 86.17 o -4 3 5 4503.69 5083.28 100.74 o -3 3 5 3864.04 4001.58 211.93 o -2 3 5 21354.26 21995.59 524.28 o -1 3 5 202.80 214.45 37.01 o 0 3 5 7858.37 7279.77 160.29 o 1 3 5 173.52 234.63 19.45 o 2 3 5 21811.70 20900.10 118.02 o 3 3 5 4353.51 4252.62 83.82 o 4 3 5 4931.74 4894.79 68.73 o -4 4 5 2777.63 2910.28 43.25 o -3 4 5 4006.94 4293.93 150.91 o -2 4 5 1833.69 1794.58 54.21 o -1 4 5 17408.23 17458.69 280.51 o 0 4 5 5206.22 5113.76 133.46 o 1 4 5 18585.21 18189.46 320.56 o 2 4 5 1863.80 1895.39 30.26 o 3 4 5 3718.38 3940.32 55.56 o 4 4 5 3113.81 3203.91 45.15 o -5 5 5 14425.66 14992.84 231.10 o -4 5 5 6511.48 7048.47 102.21 o -3 5 5 2902.55 2931.24 42.80 o -2 5 5 3193.34 3395.31 143.10 o -1 5 5 547.61 549.43 24.89 o 0 5 5 6004.31 5897.26 77.10 o 1 5 5 956.71 946.33 25.32 o 2 5 5 3109.64 3118.43 47.28 o 3 5 5 2213.80 2241.10 46.89 o 4 5 5 5656.94 5653.53 115.50 o 5 5 5 13036.98 13232.73 218.94 o 0 0 6 13001.74 11757.53 521.98 o 1 0 6 18985.15 17770.26 570.54 o 2 0 6 12327.97 12463.35 401.81 o 3 0 6 9998.58 9419.30 278.70 o 4 0 6 3772.08 3537.78 112.18 o 5 0 6 183.65 164.33 44.65 o -5 1 6 3455.27 3629.46 173.01 o -4 1 6 76.28 -24.43 76.10 o -3 1 6 26148.59 26533.32 822.52 o -2 1 6 2859.52 3090.10 121.14 o -1 1 6 16397.85 16066.48 444.63 o 0 1 6 10378.30 9701.51 148.27 o 1 1 6 17185.89 16376.21 129.53 o 2 1 6 2700.77 2603.77 85.07 o 3 1 6 28306.29 27085.91 579.17 o 4 1 6 69.68 92.73 23.17 o 5 1 6 4142.79 3990.48 156.51 o -5 2 6 781.78 748.14 37.92 o -4 2 6 7103.26 7021.64 177.78 o -3 2 6 2315.25 2329.95 35.05 o -2 2 6 5396.96 5739.31 149.87 o -1 2 6 10796.41 10710.58 272.57 o 0 2 6 10358.14 9928.25 141.69 o 1 2 6 9840.02 9430.30 88.23 o 2 2 6 4950.92 4897.95 133.06 o 3 2 6 1861.27 1808.93 45.43 o 4 2 6 5903.69 5667.05 75.07 o 5 2 6 1206.38 1229.36 46.05 o -5 3 6 6527.26 6887.82 90.06 o -4 3 6 1493.41 1710.80 44.94 o -3 3 6 2484.16 2719.60 93.84 o -2 3 6 4432.47 4495.49 73.09 o -1 3 6 473.02 512.86 24.89 o 0 3 6 18929.14 18227.68 375.26 o 1 3 6 618.97 649.25 32.94 o 2 3 6 4927.36 4812.91 68.31 o 3 3 6 2650.08 2679.40 47.61 o 4 3 6 1477.68 1442.31 39.59 o 5 3 6 5587.30 5294.96 118.80 o -5 4 6 1493.96 1862.18 34.84 o -4 4 6 961.48 1020.61 38.67 o -3 4 6 992.16 1062.67 54.18 o -2 4 6 3497.02 3429.67 179.86 o -1 4 6 184.55 230.04 24.01 o 0 4 6 233.71 202.74 29.99 o 1 4 6 93.49 98.26 34.62 o 2 4 6 3792.69 3722.12 110.03 o 3 4 6 533.78 456.11 30.82 o 4 4 6 1143.75 1147.98 32.22 o 5 4 6 1307.94 1376.17 39.94 o -5 5 6 3064.33 3295.80 47.46 o -4 5 6 3.88 23.72 48.26 o -3 5 6 4268.23 4702.54 96.95 o -2 5 6 5365.95 5483.87 153.33 o -1 5 6 9449.45 9434.19 197.48 o 0 5 6 288.01 294.32 28.98 o 1 5 6 8292.99 8059.98 155.53 o 2 5 6 3724.62 3683.94 149.57 o 3 5 6 4604.68 4686.94 65.42 o 4 5 6 62.23 80.82 71.00 o 5 5 6 2730.91 2803.05 40.90 o -6 6 6 7809.16 8770.61 203.45 o -5 6 6 1155.63 1205.51 38.49 o -4 6 6 7644.39 8572.50 120.19 o -3 6 6 889.39 927.51 33.79 o -2 6 6 3348.87 3556.07 116.86 o -1 6 6 908.69 877.26 31.62 o 0 6 6 15682.97 14781.53 261.33 o 1 6 6 1245.77 1191.63 31.96 o 2 6 6 3253.07 3363.71 119.22 o 3 6 6 929.68 985.22 58.81 o 4 6 6 7687.10 7794.94 154.22 o 5 6 6 922.59 954.88 58.12 o 6 6 6 8758.94 8735.57 201.90 o 1 0 7 1883.98 1792.73 78.19 o 2 0 7 4561.15 4445.50 105.85 o 3 0 7 233.71 202.43 29.22 o 4 0 7 7503.69 7228.52 279.42 o 5 0 7 2143.39 1912.45 37.47 o 6 0 7 4486.18 4123.55 83.15 o -6 1 7 529.02 474.05 53.53 o -5 1 7 862.78 909.73 38.71 o -4 1 7 3757.89 3903.72 148.91 o -3 1 7 10100.75 9986.59 198.82 o -2 1 7 9005.01 8972.03 241.87 o -1 1 7 214.00 256.99 105.72 o 0 1 7 1589.17 1490.81 35.01 o 1 1 7 211.90 230.01 23.00 o 2 1 7 10713.69 10019.85 268.69 o 3 1 7 9010.92 8513.62 232.89 o 4 1 7 4534.67 4382.17 110.52 o 5 1 7 983.75 943.77 59.00 o 6 1 7 731.84 701.77 33.43 o -6 2 7 1210.95 1241.38 76.33 o -5 2 7 9319.36 9549.18 145.14 o -4 2 7 6951.59 6753.45 93.18 o -3 2 7 4130.44 4266.09 97.06 o -2 2 7 2024.70 2099.60 61.23 o -1 2 7 1914.66 1867.38 72.56 o 0 2 7 6148.57 5852.05 141.17 o 1 2 7 1107.75 1089.91 26.72 o 2 2 7 2530.12 2436.44 94.45 o 3 2 7 3980.65 3764.42 125.12 o 4 2 7 7963.76 7772.05 186.52 o 5 2 7 9942.96 9736.14 162.84 o 6 2 7 1542.76 1591.35 47.56 o -6 3 7 6105.91 6299.66 155.68 o -5 3 7 2130.32 2050.56 81.30 o -4 3 7 829.69 759.11 76.97 o -3 3 7 7057.57 7177.10 207.23 o -2 3 7 10.10 -44.20 66.71 o -1 3 7 2342.24 2313.67 33.71 o 0 3 7 32884.36 31584.04 856.97 o 1 3 7 2949.77 3002.40 69.93 o 2 3 7 94.76 125.19 26.21 o 3 3 7 7494.42 7656.71 177.01 o 4 3 7 840.84 847.72 48.08 o 5 3 7 2902.15 2898.15 95.70 o 6 3 7 7177.19 7492.99 241.99 o -6 4 7 2160.47 2324.56 41.88 o -5 4 7 2785.19 3160.75 97.56 o -4 4 7 126.14 229.13 96.65 o -3 4 7 21827.79 21917.69 1187.73 o -2 4 7 196.68 234.07 28.95 o -1 4 7 73.50 155.53 30.03 o 0 4 7 3653.49 3647.49 135.32 o 1 4 7 94.13 106.60 57.10 o 2 4 7 220.10 185.05 35.50 o 3 4 7 24406.79 23752.94 624.95 o 4 4 7 95.19 -40.01 75.65 o 5 4 7 2899.16 2895.91 40.49 o 6 4 7 2022.84 2042.77 40.46 o -6 5 7 7611.69 8511.18 166.14 o -5 5 7 3246.71 3360.75 48.06 o -4 5 7 516.49 563.73 40.09 o -3 5 7 1480.90 1540.94 50.20 o -2 5 7 8412.75 8973.33 381.71 o -1 5 7 1773.57 1881.02 101.68 o 0 5 7 231.18 275.69 23.29 o 1 5 7 1632.00 1550.68 33.29 o 2 5 7 8512.90 8316.75 263.86 o 3 5 7 1310.71 1380.65 111.76 o 4 5 7 412.86 427.52 34.78 o 5 5 7 3582.33 3718.84 55.37 o 6 5 7 8152.29 8292.99 167.81 o -6 6 7 926.61 954.04 45.67 o -5 6 7 456.06 600.56 39.52 o -4 6 7 1689.93 1824.51 40.90 o -3 6 7 712.85 767.98 64.06 o -2 6 7 1812.24 1860.01 58.32 o -1 6 7 6847.78 6903.81 100.12 o 0 6 7 992.47 972.48 26.85 o 1 6 7 6248.78 6062.45 116.23 o 2 6 7 2228.95 2380.68 74.39 o 3 6 7 652.14 666.23 78.72 o 4 6 7 1951.37 2142.89 86.09 o 5 6 7 578.45 512.70 38.76 o 6 6 7 694.91 686.27 43.51 o -7 7 7 3191.82 3847.73 99.16 o -6 7 7 815.77 947.56 48.32 o -5 7 7 692.71 871.42 89.97 o -4 7 7 139.22 77.05 60.11 o -3 7 7 666.85 679.75 39.17 o -2 7 7 539.39 581.30 38.00 o -1 7 7 612.75 602.58 36.03 o 0 7 7 3106.35 2860.10 61.83 o 1 7 7 803.21 699.31 62.77 o 2 7 7 700.82 696.05 70.74 o 3 7 7 567.83 621.10 50.11 o 4 7 7 271.89 259.46 47.85 o 5 7 7 734.47 775.86 66.40 o 6 7 7 832.76 899.18 64.46 o 7 7 7 2479.01 2601.42 93.56 o 0 0 8 3675.10 3461.38 214.96 o 1 0 8 2444.80 2401.48 100.93 o 2 0 8 1020.01 986.14 23.09 o 3 0 8 84.68 162.67 51.21 o 4 0 8 900.51 808.85 56.81 o 5 0 8 1189.43 1110.02 37.79 o 6 0 8 8192.51 7792.11 168.81 o 7 0 8 26.63 -38.19 71.16 o -7 1 8 7748.92 7653.08 139.21 o -6 1 8 3448.96 3569.57 61.75 o -5 1 8 1769.54 1805.06 61.01 o -4 1 8 3279.75 3194.49 128.44 o -3 1 8 7507.08 7298.89 100.95 o -2 1 8 1136.46 1239.89 59.67 o -1 1 8 1025.66 995.77 52.02 o 0 1 8 1072.64 999.54 29.47 o 1 1 8 817.57 781.50 37.95 o 2 1 8 934.69 961.87 41.14 o 3 1 8 6767.33 6591.95 114.79 o 4 1 8 2481.16 2440.09 121.97 o 5 1 8 1894.34 1782.15 88.49 o 6 1 8 2733.41 2520.20 41.30 o 7 1 8 6994.55 6467.75 113.24 o -7 2 8 60.71 128.72 48.72 o -6 2 8 3247.81 3320.63 126.90 o -5 2 8 305.56 326.08 42.62 o -4 2 8 4373.08 4415.14 175.12 o -3 2 8 1165.05 1233.93 33.90 o -2 2 8 13484.09 14193.46 418.74 o -1 2 8 2642.71 2614.73 62.47 o 0 2 8 4280.74 4090.31 107.80 o 1 2 8 2623.49 2549.05 109.88 o 2 2 8 13165.77 12423.11 300.69 o 3 2 8 1191.14 1252.92 32.52 o 4 2 8 2953.13 2781.12 81.26 o 5 2 8 417.53 382.29 34.17 o 6 2 8 3652.60 3440.05 63.67 o 7 2 8 9.82 -122.21 147.81 o -7 3 8 1624.34 1675.79 120.67 o -6 3 8 2780.06 2855.98 122.98 o -5 3 8 6088.24 6230.24 391.79 o -4 3 8 307.02 346.62 39.71 o -3 3 8 2660.98 2617.92 128.25 o -2 3 8 161.57 138.87 31.46 o -1 3 8 5074.88 5289.72 164.53 o 0 3 8 1772.31 1767.73 52.33 o 1 3 8 4715.37 4753.30 225.35 o 2 3 8 363.83 390.57 30.45 o 3 3 8 2084.23 1900.52 66.80 o 4 3 8 386.83 444.11 34.18 o 5 3 8 4930.44 4675.08 135.40 o 6 3 8 2398.57 2533.00 102.45 o 7 3 8 1647.59 1577.15 74.27 o -7 4 8 347.26 316.40 56.98 o -6 4 8 3411.19 3709.87 110.91 o -5 4 8 2913.17 3145.55 147.78 o -4 4 8 1376.05 1455.69 111.04 o -3 4 8 6644.90 6656.94 398.58 o -2 4 8 4770.99 4862.72 314.89 o -1 4 8 413.99 390.35 38.94 o 0 4 8 841.00 905.60 27.12 o 1 4 8 274.30 232.68 49.32 o 2 4 8 5007.33 4762.27 119.46 o 3 4 8 6186.29 6024.46 94.09 o 4 4 8 1652.06 1724.36 38.34 o 5 4 8 2484.43 2393.61 49.52 o 6 4 8 3221.72 3104.98 61.38 o 7 4 8 500.74 476.44 93.48 o -7 5 8 91.14 203.15 46.92 o -6 5 8 1822.13 2014.34 104.19 o -5 5 8 1750.45 2002.12 105.38 o -4 5 8 1222.39 1206.63 40.40 o -3 5 8 3463.89 3328.43 112.96 o -2 5 8 2931.65 3141.52 172.25 o -1 5 8 5790.01 5958.23 219.82 o 0 5 8 7081.22 6858.48 147.03 o 1 5 8 6485.17 6327.23 89.89 o 2 5 8 2656.14 2564.05 99.71 o 3 5 8 3498.67 3518.47 96.06 o 4 5 8 1257.42 1274.50 39.72 o 5 5 8 1128.10 1145.67 42.85 o 6 5 8 2127.64 2116.83 47.55 o 7 5 8 23.70 -2.87 65.81 o -7 6 8 2709.83 2937.45 103.78 o -6 6 8 2467.11 2786.81 59.65 o -5 6 8 1434.74 1562.12 47.67 o -4 6 8 3796.39 4158.41 56.88 o -3 6 8 679.08 718.27 96.37 o -2 6 8 676.89 754.27 46.68 o -1 6 8 147.22 148.38 80.26 o 0 6 8 6108.72 5817.19 130.54 o 1 6 8 312.88 302.03 35.75 o 2 6 8 732.32 666.51 43.69 o 3 6 8 764.29 787.95 38.76 o 4 6 8 3432.54 3401.03 49.52 o 5 6 8 1740.82 1855.96 47.74 o 6 6 8 2579.28 2511.48 51.46 o 7 6 8 2796.62 2911.93 109.43 o -7 7 8 18.43 -8.07 113.47 o -6 7 8 195.87 287.17 113.20 o -5 7 8 3439.40 4029.29 60.18 o -4 7 8 3773.80 4151.90 64.61 o -3 7 8 5528.66 5803.75 110.31 o -2 7 8 963.63 1103.50 43.67 o -1 7 8 102.83 96.05 51.01 o 0 7 8 474.24 386.21 46.99 o 1 7 8 38.10 48.06 67.92 o 2 7 8 1439.72 1406.05 55.97 o 3 7 8 5182.66 5032.07 72.96 o 4 7 8 3320.89 3179.70 59.75 o 5 7 8 2994.31 3122.18 79.65 o 6 7 8 114.84 40.05 110.98 o 7 7 8 1.69 -110.51 160.61 o -8 8 8 1893.68 2265.92 120.26 o -7 8 8 126.16 254.36 66.06 o -6 8 8 771.89 933.86 98.64 o -5 8 8 576.04 662.98 163.04 o -4 8 8 4235.01 4504.79 67.42 o -3 8 8 620.45 756.06 48.21 o -2 8 8 927.92 1027.69 47.54 o -1 8 8 635.56 628.54 45.78 o 0 8 8 3393.76 3109.99 61.55 o 1 8 8 638.15 591.72 44.63 o 2 8 8 759.92 783.44 86.98 o 3 8 8 605.23 623.95 46.63 o 4 8 8 4208.94 4239.24 236.34 o 5 8 8 851.30 852.34 67.86 o 6 8 8 516.79 639.75 105.14 o 7 8 8 136.43 30.59 126.99 o 8 8 8 1699.89 1539.02 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