#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/36/2013659.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_2013659_Fobs loop_ _publ_author_name 'Redhammer, G\"unther R.' 'Roth, G.' _publ_section_title ; Lithium and sodium yttrium orthosilicate oxyapatite, LiY~9~(SiO~4~)~6~O~2~ and NaY~9~(SiO~4~)~6~O~2~, at both 100K and near room temperature ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i120 _journal_page_last i124 _journal_volume 59 _journal_year 2003 _space_group_IT_number 176 _symmetry_space_group_name_Hall '-P 6c' _symmetry_space_group_name_H-M 'P 63/m' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 9.3274 _cell_length_b 9.3274 _cell_length_c 6.7554 _exptl_crystal_F_000 654.00 _reflns_d_resolution_high 0.6684 _[local]_cod_data_source_file ln1182NaY100Ksup5.hkl _[local]_cod_data_source_block NaY100K #BEGIN Tags that were not found in dictionaries: _shelx_title ' NAY1_ NaY9(SiO4)6 O2 bei 100 K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 310.88 _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+1/2' '-y, x-y, z' 'y, -x+y, z+1/2' '-x+y, -x, z' 'x-y, x, z+1/2' '-x, -y, -z' 'x, y, -z-1/2' 'y, -x+y, -z' '-y, x-y, -z-1/2' 'x-y, x, -z' '-x+y, -x, -z-1/2' 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 0 1 0 22.25 130.38 128.39 o -1 2 0 65.67 42.43 96.85 o 0 2 0 7325.95 7123.22 141.17 o -2 3 0 11134.28 10743.14 132.01 o -1 3 0 5293.11 4927.55 98.34 o -3 4 0 2722.77 2773.11 84.34 o -2 4 0 456.13 377.64 77.30 o 0 4 0 7964.14 8148.49 79.75 o -4 5 0 17117.75 16328.75 201.18 o -3 5 0 1690.68 1718.73 72.10 o -2 5 0 6130.43 5961.96 91.13 o -1 5 0 21965.67 21475.46 286.02 o 0 5 0 3006.32 3090.26 68.33 o -5 6 0 3391.07 3339.17 81.77 o -4 6 0 3642.20 3426.79 105.77 o -3 6 0 353.13 344.09 66.06 o -2 6 0 10870.80 10649.09 128.57 o -1 6 0 736.87 709.29 66.11 o 0 6 0 1251.01 1166.90 60.15 o -6 7 0 6710.38 6627.17 140.64 o -5 7 0 5249.23 5168.20 70.11 o -4 7 0 1622.35 1581.48 76.86 o -3 7 0 166.80 275.07 63.07 o -2 7 0 1402.25 1139.48 56.32 o -1 7 0 8044.47 7503.67 108.75 o 0 7 0 981.51 1099.23 56.99 o -7 8 0 1244.75 1330.73 68.12 o -6 8 0 1868.44 1792.82 61.86 o -5 8 0 1106.62 1193.61 59.90 o -4 8 0 17375.08 16754.36 136.59 o -3 8 0 1567.08 1601.90 67.45 o -2 8 0 2443.43 2447.96 87.67 o -1 8 0 8733.87 8354.49 170.77 o 0 8 0 7401.00 7251.87 136.09 o -8 9 0 490.54 408.08 59.18 o -7 9 0 3750.84 3656.76 76.93 o -6 9 0 555.84 732.84 62.47 o -5 9 0 1943.97 2001.96 64.40 o -4 9 0 206.91 185.17 58.24 o -3 9 0 62.22 106.81 60.33 o -2 9 0 2992.37 2886.05 73.15 o -1 9 0 802.17 834.86 61.27 o 0 9 0 8152.87 8051.58 97.60 o -9 10 0 359.77 301.83 56.31 o -8 10 0 1364.97 1346.20 61.40 o -7 10 0 4851.71 4815.15 104.58 o -6 10 0 156.83 281.29 57.78 o -5 10 0 3685.07 3488.68 93.66 o -4 10 0 2251.30 2125.55 75.38 o -3 10 0 2019.03 1993.49 66.98 o -2 10 0 505.30 430.43 67.45 o -1 10 0 493.28 422.48 65.23 o 0 10 0 358.75 427.65 74.37 o -10 11 0 328.18 458.08 66.38 o -9 11 0 1000.34 1247.69 62.15 o -8 11 0 511.38 446.47 57.20 o -7 11 0 1013.16 1041.83 57.23 o -6 11 0 915.63 920.94 58.49 o -5 11 0 3364.83 3266.25 85.82 o -4 11 0 1904.92 1847.32 84.44 o -3 11 0 37.64 120.64 61.38 o -2 11 0 3129.26 3009.30 65.23 o -1 11 0 813.74 883.25 61.09 o 0 11 0 440.89 537.13 69.64 o -11 12 0 203.23 279.01 73.76 o -10 12 0 921.07 946.77 112.52 o -9 12 0 4344.05 4469.91 277.71 o -8 12 0 1289.14 1320.81 65.10 o -7 12 0 924.49 979.56 60.84 o -6 12 0 18.09 185.72 57.81 o -5 12 0 39.00 86.82 98.41 o -4 12 0 1044.79 972.82 64.29 o -3 12 0 1943.63 2097.76 66.35 o -2 12 0 2289.26 2308.91 71.65 o -1 12 0 47.60 10.22 72.26 o 0 12 0 4701.01 4473.94 265.35 o -10 13 0 122.10 88.07 69.75 o -9 13 0 2697.00 2648.98 81.14 o -8 13 0 5292.68 5464.72 126.18 o -7 13 0 1572.89 1615.19 104.24 o -6 13 0 316.35 349.94 70.03 o -5 13 0 4680.55 4581.96 271.20 o -4 13 0 721.73 740.50 99.53 o -3 13 0 146.61 78.40 66.12 o 0 1 1 57.16 68.43 93.64 o -1 2 1 1862.73 1826.28 87.94 o 0 2 1 95.63 283.91 73.61 o -2 3 1 24204.77 24345.38 355.45 o -1 3 1 14403.39 14302.06 136.53 o 0 3 1 844.70 1027.33 57.27 o -3 4 1 1158.71 1357.58 53.90 o -2 4 1 2642.22 2579.09 55.66 o -1 4 1 367.94 1767.21 397.02 o 0 4 1 39.40 119.44 55.16 o -4 5 1 563.42 691.54 51.02 o -3 5 1 9226.33 9386.71 94.79 o -2 5 1 8883.40 9039.22 73.85 o -1 5 1 289.90 350.58 47.94 o 0 5 1 388.64 540.12 50.17 o -5 6 1 6514.52 6773.98 87.94 o -4 6 1 28.85 49.33 47.15 o -3 6 1 12692.71 12481.30 86.36 o -2 6 1 1014.99 1098.62 47.47 o -1 6 1 2511.58 2510.69 49.39 o 0 6 1 17.88 -37.54 48.67 o -6 7 1 4563.97 4515.53 50.10 o -5 7 1 6082.42 5880.40 69.90 o -4 7 1 5164.54 5112.34 64.46 o -3 7 1 131.81 171.64 45.49 o -2 7 1 3969.78 3871.61 52.36 o -1 7 1 4402.56 4393.15 60.61 o 0 7 1 107.60 163.98 43.98 o -7 8 1 964.75 1000.25 42.84 o -6 8 1 702.41 756.40 45.58 o -5 8 1 453.50 610.81 48.02 o -4 8 1 827.74 760.59 46.08 o -3 8 1 552.85 593.67 44.68 o -2 8 1 1949.69 1895.27 46.27 o -1 8 1 379.81 419.82 42.20 o 0 8 1 67.48 64.09 41.17 o -8 9 1 17.15 75.42 41.64 o -7 9 1 2204.54 2239.81 56.36 o -6 9 1 3294.48 3223.85 75.51 o -5 9 1 484.14 630.73 45.32 o -4 9 1 593.82 686.69 47.59 o -3 9 1 2125.38 2092.35 46.98 o -2 9 1 408.06 404.22 44.31 o -1 9 1 18.75 71.13 41.18 o 0 9 1 748.81 750.31 43.30 o -9 10 1 685.12 679.16 44.00 o -8 10 1 1863.83 1946.12 44.57 o -7 10 1 4926.46 5133.09 75.09 o -6 10 1 213.97 323.93 43.17 o -5 10 1 1347.82 1331.87 43.86 o -4 10 1 2298.97 2346.18 65.73 o -3 10 1 3375.48 3293.04 58.87 o -2 10 1 1361.18 1431.26 42.38 o -1 10 1 156.70 218.87 41.97 o 0 10 1 155.52 151.86 45.78 o -10 11 1 5936.03 5815.87 80.41 o -9 11 1 649.37 784.20 47.52 o -8 11 1 88.82 66.57 43.75 o -7 11 1 254.54 208.94 45.15 o -6 11 1 3439.53 3262.83 55.82 o -5 11 1 3486.54 3397.94 48.14 o -4 11 1 412.31 356.55 48.45 o -3 11 1 227.61 250.32 43.52 o -2 11 1 3658.86 3575.24 59.41 o -1 11 1 1574.69 1619.64 48.71 o 0 11 1 11.68 13.25 46.03 o -11 12 1 275.47 244.97 46.30 o -10 12 1 322.56 359.97 47.74 o -9 12 1 103.07 89.92 46.75 o -8 12 1 11.18 -2.97 44.61 o -7 12 1 23.72 35.50 45.97 o -6 12 1 738.25 749.40 55.69 o -5 12 1 794.44 728.18 48.63 o -4 12 1 425.36 454.41 46.49 o -3 12 1 796.27 754.16 45.11 o -2 12 1 1378.05 1525.51 49.53 o -1 12 1 52.80 151.49 51.38 o 0 12 1 39.67 15.22 106.35 o -10 13 1 214.28 153.68 47.92 o -9 13 1 58.23 104.88 46.16 o -8 13 1 30.56 68.76 46.85 o -7 13 1 478.83 523.71 49.40 o -6 13 1 355.62 460.67 48.84 o -5 13 1 19.61 74.69 50.65 o -4 13 1 102.23 88.77 51.40 o -3 13 1 509.92 441.94 55.12 o 0 0 2 32264.98 34136.26 410.96 o 0 1 2 7517.94 7187.94 95.36 o -1 2 2 16872.33 15468.14 126.69 o 0 2 2 2748.03 3121.96 75.65 o -2 3 2 468.41 662.48 69.30 o -1 3 2 1126.62 1395.15 69.25 o 0 3 2 1675.50 1608.04 67.89 o -3 4 2 5179.46 5342.70 63.24 o -2 4 2 25051.89 25051.58 168.93 o -1 4 2 6148.98 6341.13 63.67 o 0 4 2 26086.23 26136.22 195.86 o -4 5 2 195.23 121.75 51.58 o -3 5 2 3471.71 3572.93 60.94 o -2 5 2 65.49 104.13 56.85 o -1 5 2 122.53 220.70 50.82 o 0 5 2 20665.53 20725.63 97.81 o -5 6 2 638.84 696.04 49.03 o -4 6 2 866.22 984.78 47.84 o -3 6 2 7719.35 7452.91 63.53 o -2 6 2 441.49 590.62 48.43 o -1 6 2 1951.77 1974.72 50.75 o 0 6 2 4148.16 4127.47 54.47 o -6 7 2 402.36 470.85 48.62 o -5 7 2 6003.39 5969.52 62.80 o -4 7 2 467.91 503.24 46.67 o -3 7 2 2754.85 2788.70 51.61 o -2 7 2 13603.48 13161.64 101.99 o -1 7 2 1797.42 1918.36 52.45 o 0 7 2 1478.99 1538.18 47.15 o -7 8 2 3238.44 3109.37 50.27 o -6 8 2 471.83 549.55 45.06 o -5 8 2 8001.39 7886.90 65.73 o -4 8 2 1800.70 1935.27 47.64 o -3 8 2 6612.35 6345.93 56.61 o -2 8 2 414.38 383.99 44.38 o -1 8 2 19.22 97.36 44.66 o 0 8 2 14287.83 14133.91 125.82 o -8 9 2 1569.18 1562.21 45.70 o -7 9 2 39.48 128.34 45.95 o -6 9 2 3938.82 3871.91 77.51 o -5 9 2 6381.81 6390.72 106.99 o -4 9 2 5151.87 5091.11 67.43 o -3 9 2 5465.24 5229.83 77.86 o -2 9 2 0.36 80.77 47.83 o -1 9 2 6488.47 6418.13 66.83 o 0 9 2 20.60 89.19 42.67 o -9 10 2 76.49 83.39 45.81 o -8 10 2 1618.13 1641.56 44.29 o -7 10 2 330.31 364.91 43.83 o -6 10 2 71.92 154.05 47.48 o -5 10 2 1377.74 1389.00 50.12 o -4 10 2 31.95 147.90 47.87 o -3 10 2 58.41 100.48 43.20 o -2 10 2 3029.52 2996.76 46.18 o -1 10 2 676.61 775.92 41.83 o 0 10 2 433.05 498.62 44.68 o -10 11 2 5020.27 4953.18 60.74 o -9 11 2 23.90 62.99 42.67 o -8 11 2 407.15 488.61 54.14 o -7 11 2 1313.24 1460.61 51.41 o -6 11 2 15.73 25.97 50.83 o -5 11 2 209.87 230.24 45.18 o -4 11 2 810.51 866.96 46.62 o -3 11 2 273.89 214.15 47.49 o -2 11 2 603.85 630.78 43.64 o -1 11 2 959.82 946.91 43.19 o 0 11 2 22.59 96.54 45.60 o -11 12 2 277.90 248.89 48.53 o -10 12 2 10.05 60.95 46.25 o -9 12 2 39.54 81.11 46.07 o -8 12 2 4720.59 4735.94 47.11 o -7 12 2 94.37 108.49 48.53 o -6 12 2 3336.38 3326.71 82.58 o -5 12 2 1259.61 1245.97 66.22 o -4 12 2 3833.00 3741.97 144.86 o -3 12 2 481.15 497.91 47.04 o -2 12 2 181.24 185.53 44.19 o -1 12 2 183.54 228.68 46.75 o -10 13 2 57.98 30.95 132.64 o -9 13 2 4438.88 4209.59 461.65 o -8 13 2 545.56 394.93 52.80 o -7 13 2 197.35 152.19 48.47 o -6 13 2 1271.07 1152.34 112.76 o -5 13 2 371.38 230.38 49.14 o -3 13 2 313.42 232.38 98.34 o 0 1 3 77.19 207.08 76.38 o -1 2 3 6640.09 7270.03 142.50 o 0 2 3 1382.45 1550.36 65.32 o -2 3 3 21897.29 22233.88 153.10 o -1 3 3 12510.67 12848.35 112.65 o 0 3 3 442.96 488.48 65.73 o -3 4 3 237.98 270.95 68.15 o -2 4 3 1030.54 1024.73 63.17 o -1 4 3 401.18 471.18 62.19 o 0 4 3 123.66 173.41 58.10 o -4 5 3 1309.00 1321.13 53.83 o -3 5 3 9538.85 9795.43 79.10 o -2 5 3 3511.28 3480.06 60.67 o -1 5 3 1043.93 1160.09 51.65 o 0 5 3 277.18 331.63 52.52 o -5 6 3 5647.12 5797.32 63.27 o -4 6 3 21.91 78.44 51.58 o -3 6 3 5400.93 5435.50 60.80 o -2 6 3 2093.37 2161.40 68.57 o -1 6 3 964.98 1064.82 50.89 o 0 6 3 7.04 92.79 50.69 o -6 7 3 3004.97 3001.37 55.18 o -5 7 3 5224.06 5176.04 54.44 o -4 7 3 5457.55 5377.53 79.03 o -3 7 3 33.28 123.85 49.84 o -2 7 3 3662.96 3762.05 66.56 o -1 7 3 3732.86 3630.48 48.24 o 0 7 3 222.79 220.09 48.59 o -7 8 3 545.10 623.91 48.60 o -6 8 3 1553.48 1719.30 58.36 o -5 8 3 313.82 271.62 48.32 o -4 8 3 6.61 142.66 45.27 o -3 8 3 313.08 341.65 45.56 o -2 8 3 1556.28 1519.48 47.66 o -1 8 3 138.55 183.70 46.17 o 0 8 3 27.51 87.77 48.94 o -8 9 3 7.72 100.29 45.98 o -7 9 3 1145.33 1223.79 57.07 o -6 9 3 1573.09 1647.10 49.39 o -5 9 3 142.06 205.83 48.77 o -4 9 3 364.81 343.68 46.31 o -3 9 3 878.18 992.57 46.93 o -2 9 3 913.74 919.65 49.21 o -1 9 3 259.02 292.23 45.19 o 0 9 3 591.60 631.32 45.88 o -9 10 3 909.69 1010.34 45.47 o -8 10 3 2157.97 2181.15 64.80 o -7 10 3 4990.97 4805.70 62.67 o -6 10 3 99.77 203.79 50.68 o -5 10 3 1075.74 1058.62 44.91 o -4 10 3 1191.51 1117.43 46.11 o -3 10 3 2057.36 2062.63 47.40 o -2 10 3 1509.39 1474.61 47.52 o -1 10 3 258.56 300.25 43.94 o 0 10 3 34.72 77.15 45.15 o -10 11 3 6581.47 6483.89 184.64 o -9 11 3 645.91 692.22 48.59 o -8 11 3 375.88 384.71 46.88 o -7 11 3 212.00 274.49 48.58 o -6 11 3 2980.18 2967.52 65.09 o -5 11 3 2225.08 2149.44 47.86 o -4 11 3 382.54 468.94 47.38 o -3 11 3 204.52 308.37 54.52 o -2 11 3 3390.40 3154.09 104.23 o -1 11 3 2161.22 2142.40 84.01 o 0 11 3 26.05 32.96 45.06 o -11 12 3 246.99 78.49 70.59 o -10 12 3 563.07 404.39 58.81 o -9 12 3 131.33 144.64 47.81 o -8 12 3 3.20 107.03 48.74 o -7 12 3 180.99 255.43 50.42 o -6 12 3 520.43 558.58 52.59 o -5 12 3 248.21 248.23 50.86 o -4 12 3 255.88 261.24 51.64 o -3 12 3 526.30 537.07 49.69 o -2 12 3 757.58 647.48 72.55 o -1 12 3 69.88 1.39 61.16 o -9 13 3 38.11 6.10 76.35 o -8 13 3 8.92 -23.50 66.04 o -7 13 3 250.83 215.49 61.99 o -6 13 3 374.61 356.74 67.79 o -5 13 3 0.45 47.42 54.62 o -4 13 3 9.35 55.61 80.60 o 0 0 4 96644.22 101548.79 416.47 o 0 1 4 7.59 13.38 68.38 o -1 2 4 472.89 455.18 68.82 o 0 2 4 2184.61 2026.55 64.12 o -2 3 4 4619.28 4515.37 70.88 o -1 3 4 5240.48 5409.48 97.44 o 0 3 4 11813.34 11795.61 106.86 o -3 4 4 379.99 424.55 63.01 o -2 4 4 39.60 172.03 58.98 o -1 4 4 396.63 397.87 61.07 o 0 4 4 4694.12 4759.69 71.85 o -4 5 4 10138.35 9582.89 141.51 o -3 5 4 474.85 570.84 60.46 o -2 5 4 3128.19 3035.43 74.79 o -1 5 4 13504.52 13269.95 122.45 o 0 5 4 3460.29 3468.44 63.47 o -5 6 4 3536.85 3568.52 63.38 o -4 6 4 4221.30 4267.41 58.93 o -3 6 4 494.50 538.29 54.94 o -2 6 4 5520.49 5434.47 67.60 o -1 6 4 337.86 455.02 53.07 o 0 6 4 1179.01 1273.25 51.02 o -6 7 4 4480.19 4550.64 53.94 o -5 7 4 1378.95 1429.15 57.43 o -4 7 4 1084.86 1093.03 54.30 o -3 7 4 47.86 189.59 52.29 o -2 7 4 111.70 252.97 51.91 o -1 7 4 6400.69 6405.52 73.67 o 0 7 4 297.32 404.49 51.74 o -7 8 4 1042.90 1058.50 48.29 o -6 8 4 975.30 1096.29 53.38 o -5 8 4 896.40 924.89 52.28 o -4 8 4 14247.74 14034.91 141.30 o -3 8 4 880.09 1014.65 51.15 o -2 8 4 3100.87 3250.01 66.95 o -1 8 4 6214.01 5907.34 103.17 o 0 8 4 5182.12 5209.26 77.61 o -8 9 4 64.52 89.02 50.01 o -7 9 4 2318.92 2313.93 60.94 o -6 9 4 525.08 513.27 52.22 o -5 9 4 1265.09 1282.38 48.98 o -4 9 4 369.09 440.13 49.30 o -3 9 4 83.27 119.46 47.75 o -2 9 4 1844.67 1767.62 52.84 o -1 9 4 979.74 951.97 51.40 o 0 9 4 5254.56 5311.71 67.05 o -9 10 4 515.22 601.70 52.23 o -8 10 4 833.86 1042.01 61.74 o -7 10 4 2972.49 2967.91 52.93 o -6 10 4 376.68 473.95 50.41 o -5 10 4 1827.27 1788.99 49.74 o -4 10 4 1253.26 1265.80 49.13 o -3 10 4 1455.85 1494.45 49.29 o -2 10 4 313.80 428.76 50.15 o -1 10 4 169.61 186.90 47.34 o 0 10 4 200.93 87.35 47.61 o -10 11 4 168.87 140.15 47.20 o -9 11 4 700.13 823.21 51.23 o -8 11 4 209.58 319.67 52.82 o -7 11 4 761.45 871.11 50.37 o -6 11 4 1090.37 1116.26 50.05 o -5 11 4 2349.56 2559.44 66.31 o -4 11 4 1424.59 1552.06 48.92 o -3 11 4 68.31 120.83 64.13 o -2 11 4 2604.54 2661.38 52.93 o -1 11 4 708.12 661.05 81.05 o 0 11 4 346.07 172.42 153.15 o -9 12 4 2819.79 2989.14 126.26 o -8 12 4 1148.32 1151.22 57.21 o -7 12 4 492.83 581.09 50.73 o -6 12 4 12.20 80.95 55.42 o -5 12 4 2.26 107.80 52.51 o -4 12 4 818.63 875.18 69.15 o -3 12 4 1092.49 902.59 71.49 o 0 1 5 35.42 43.31 64.69 o -1 2 5 540.57 642.02 63.62 o 0 2 5 301.15 313.38 60.77 o -2 3 5 9792.43 9954.08 75.16 o -1 3 5 6073.44 6041.64 65.07 o 0 3 5 123.01 82.06 65.04 o -3 4 5 667.59 653.46 62.84 o -2 4 5 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