#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/36/2013657.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_2013657_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 9.3108 _cell_length_b 9.3108 _cell_length_c 6.7088 _exptl_crystal_F_000 646.00 _reflns_d_resolution_high 0.7212 _[local]_cod_data_source_file ln1182LiY100Ksup3.hkl _[local]_cod_data_source_block LiY100K #BEGIN Tags that were not found in dictionaries: _shelx_title ' LIY_OL4 Stoe IPDS measurement, 100' _shelx_refln_list_code 4 _shelx_f_calc_maximum 309.69 _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' '-x+y, -x, z' 'x-y, x, z+1/2' 'y, -x+y, z+1/2' '-x, -y, -z' 'x, y, -z-1/2' 'y, -x+y, -z' 'x-y, x, -z' '-x+y, -x, -z-1/2' '-y, x-y, -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 64.82 104.91 83.72 o -1 2 0 52.06 83.02 71.05 o 0 2 0 6161.32 6230.88 121.94 o -2 3 0 10758.07 10823.79 125.84 o -1 3 0 5144.07 5021.78 70.58 o 0 3 0 22891.22 23504.07 281.25 o -3 4 0 2519.94 2540.11 57.69 o -2 4 0 187.96 209.50 53.86 o 0 4 0 7945.27 7875.10 129.36 o -4 5 0 19030.63 18660.27 148.18 o -3 5 0 1074.22 1119.60 53.37 o -2 5 0 6134.93 6209.33 108.31 o -1 5 0 22009.11 22327.16 268.26 o 0 5 0 4661.01 4601.96 60.54 o -5 6 0 2750.44 2756.22 69.23 o -4 6 0 3746.33 3638.07 59.16 o -3 6 0 70.31 13.69 55.34 o -2 6 0 9577.71 9985.75 138.64 o -1 6 0 368.62 376.73 53.78 o 0 6 0 1233.64 1201.56 56.09 o -6 7 0 7611.68 7626.77 122.35 o -5 7 0 5056.07 4915.04 61.11 o -4 7 0 2489.80 2509.45 57.17 o -3 7 0 194.28 172.68 50.20 o -2 7 0 1253.72 1141.21 56.36 o -1 7 0 8933.70 8669.44 182.08 o 0 7 0 1517.58 1627.93 52.22 o -7 8 0 1179.69 1168.55 48.58 o -6 8 0 2200.80 2144.78 54.02 o -5 8 0 968.03 872.74 53.39 o -4 8 0 17180.77 17676.51 215.56 o -3 8 0 1365.60 1405.77 55.90 o -2 8 0 2727.03 2740.69 53.40 o -1 8 0 7722.93 7638.91 65.43 o 0 8 0 7520.45 7405.14 103.10 o -8 9 0 892.40 883.93 57.33 o -7 9 0 3654.52 3739.36 87.32 o -6 9 0 737.73 739.65 49.37 o -5 9 0 3323.07 3412.05 92.19 o -4 9 0 655.07 731.07 49.54 o -3 9 0 115.39 155.65 49.39 o -2 9 0 3119.37 3041.10 54.14 o -1 9 0 845.09 973.33 56.11 o 0 9 0 10237.50 10320.19 115.02 o -9 10 0 170.87 230.39 49.44 o -8 10 0 1434.98 1419.08 63.00 o -7 10 0 5363.49 5319.42 103.21 o -6 10 0 74.06 72.75 49.81 o -5 10 0 5111.84 5031.69 125.90 o -4 10 0 2079.09 2186.40 63.33 o -3 10 0 2019.76 2017.14 50.77 o -2 10 0 645.84 675.26 48.01 o -1 10 0 100.42 203.79 54.09 o 0 10 0 223.78 289.62 48.58 o -10 11 0 373.74 430.17 52.07 o -9 11 0 1502.07 1415.33 52.63 o -8 11 0 1172.92 1103.43 51.63 o -7 11 0 457.32 490.94 59.54 o -6 11 0 1233.90 1196.87 49.61 o -5 11 0 4366.18 4189.65 106.27 o -4 11 0 1215.67 1366.23 54.21 o -3 11 0 84.60 74.29 48.26 o -2 11 0 3296.58 3420.33 77.74 o -1 11 0 729.70 664.68 50.08 o 0 11 0 1054.38 1064.09 51.95 o -10 12 0 1084.59 1116.84 54.93 o -9 12 0 4810.55 5026.62 80.18 o -8 12 0 1435.65 1439.74 50.42 o -7 12 0 1134.89 1249.38 65.87 o -6 12 0 35.31 46.44 50.97 o -5 12 0 131.88 100.60 49.44 o -4 12 0 692.83 691.69 76.73 o -3 12 0 2465.95 2436.05 91.27 o -2 12 0 2927.79 2801.86 54.49 o 0 1 1 66.54 67.42 48.94 o -1 2 1 1721.08 1643.67 56.17 o 0 2 1 112.67 185.77 48.92 o -2 3 1 25036.73 25704.80 394.94 o -1 3 1 15272.89 15031.77 123.02 o 0 3 1 766.77 817.13 40.35 o -3 4 1 1376.24 1466.21 39.34 o -2 4 1 3371.19 3345.68 44.45 o -1 4 1 286.06 326.42 40.69 o 0 4 1 67.69 138.53 36.67 o -4 5 1 585.05 569.79 37.26 o -3 5 1 8418.96 8427.11 112.32 o -2 5 1 8114.24 8253.03 108.34 o -1 5 1 356.69 325.59 35.35 o 0 5 1 379.76 494.09 39.35 o -5 6 1 5732.17 5801.67 53.17 o -4 6 1 53.38 139.09 35.54 o -3 6 1 14157.89 14390.96 116.45 o -2 6 1 530.23 536.69 36.59 o -1 6 1 1986.73 2050.32 39.36 o 0 6 1 2.73 58.76 38.17 o -6 7 1 5063.70 4920.17 62.31 o -5 7 1 5927.51 5757.32 59.88 o -4 7 1 5764.29 5692.48 84.21 o -3 7 1 287.22 243.62 37.65 o -2 7 1 3678.92 3657.11 39.90 o -1 7 1 5173.56 5126.18 67.51 o 0 7 1 135.05 174.64 37.65 o -7 8 1 1884.10 2027.95 37.14 o -6 8 1 1495.67 1490.04 36.42 o -5 8 1 804.59 849.82 36.87 o -4 8 1 956.07 917.74 34.94 o -3 8 1 824.68 855.15 36.16 o -2 8 1 3449.56 3370.91 39.41 o -1 8 1 678.81 738.46 34.40 o 0 8 1 47.89 51.96 38.61 o -8 9 1 8.99 90.92 47.46 o -7 9 1 1787.88 1714.92 35.39 o -6 9 1 3096.22 3122.41 54.47 o -5 9 1 282.38 288.05 35.27 o -4 9 1 692.98 664.43 37.02 o -3 9 1 1503.54 1548.56 42.92 o -2 9 1 378.81 451.30 42.58 o -1 9 1 72.54 43.42 37.32 o 0 9 1 930.29 1011.26 36.03 o -9 10 1 475.07 496.55 37.97 o -8 10 1 2813.48 2764.10 46.23 o -7 10 1 5719.95 5738.35 80.70 o -6 10 1 463.20 602.14 35.31 o -5 10 1 1106.72 1194.15 33.58 o -4 10 1 2390.37 2352.40 42.76 o -3 10 1 4342.75 4441.72 38.13 o -2 10 1 2513.42 2598.74 53.03 o -1 10 1 88.17 97.15 35.53 o 0 10 1 148.98 181.93 36.08 o -10 11 1 6709.78 6429.59 60.69 o -9 11 1 535.30 583.87 36.58 o -8 11 1 240.49 200.74 34.68 o -7 11 1 133.64 157.27 35.45 o -6 11 1 3600.85 3560.02 38.76 o -5 11 1 4016.34 3959.41 39.74 o -4 11 1 646.12 751.16 35.72 o -3 11 1 576.87 605.73 39.32 o -2 11 1 3969.15 4039.25 96.28 o -1 11 1 2057.43 2110.23 38.07 o 0 11 1 25.20 93.67 37.04 o -9 12 1 73.36 21.48 41.97 o -8 12 1 2.73 31.42 34.84 o -7 12 1 101.50 62.56 38.59 o -6 12 1 1541.53 1541.21 42.68 o -5 12 1 1002.74 1015.45 35.08 o -4 12 1 541.43 600.31 34.26 o -3 12 1 1049.79 1139.13 43.39 o 0 0 2 35063.55 34716.33 1726.92 o 0 1 2 7175.22 6858.48 106.27 o -1 2 2 14051.59 13369.21 122.55 o 0 2 2 2587.98 2755.28 44.99 o -2 3 2 293.75 336.44 38.97 o -1 3 2 1830.31 1974.37 40.14 o 0 3 2 1945.27 2011.17 39.28 o -3 4 2 4832.65 4789.67 46.86 o -2 4 2 23547.77 23597.25 243.70 o -1 4 2 5637.67 5632.29 43.50 o 0 4 2 25285.62 25326.41 274.39 o -4 5 2 26.86 101.08 37.47 o -3 5 2 3870.93 3725.06 41.82 o -2 5 2 61.59 90.42 37.42 o -1 5 2 413.61 471.39 36.88 o 0 5 2 23573.52 23725.85 219.20 o -5 6 2 474.33 410.52 39.41 o -4 6 2 1260.53 1350.56 37.90 o -3 6 2 8650.28 8609.43 110.47 o -2 6 2 466.88 500.42 35.72 o -1 6 2 2166.46 2119.98 37.76 o 0 6 2 3596.60 3500.48 57.30 o -6 7 2 544.60 569.53 41.49 o -5 7 2 5309.67 5266.33 73.51 o -4 7 2 144.62 162.87 36.35 o -3 7 2 2465.62 2430.60 40.44 o -2 7 2 13828.72 13709.04 167.16 o -1 7 2 2342.28 2199.12 59.50 o 0 7 2 813.77 830.69 37.39 o -7 8 2 3675.83 3664.48 71.30 o -6 8 2 365.60 437.14 41.06 o -5 8 2 7307.13 6911.68 109.76 o -4 8 2 1847.85 1875.95 48.99 o -3 8 2 6722.16 6492.09 134.89 o -2 8 2 419.78 462.69 34.52 o -1 8 2 44.20 91.93 35.49 o 0 8 2 13999.38 14028.34 195.84 o -8 9 2 2271.55 2244.64 36.82 o -7 9 2 27.99 55.75 38.86 o -6 9 2 3771.30 3697.04 39.74 o -5 9 2 7996.37 7950.10 168.36 o -4 9 2 6905.59 6982.18 84.09 o -3 9 2 5101.82 5114.72 80.17 o -2 9 2 4.16 -0.70 34.80 o -1 9 2 6917.28 6743.11 115.27 o 0 9 2 121.34 178.57 35.66 o -9 10 2 336.26 398.35 34.48 o -8 10 2 1802.47 1691.55 36.32 o -7 10 2 373.29 427.89 37.12 o -6 10 2 240.85 238.87 40.21 o -5 10 2 809.65 839.48 36.20 o -4 10 2 55.24 85.60 34.94 o -3 10 2 96.62 105.85 37.25 o -2 10 2 3193.37 3305.11 60.52 o -1 10 2 1583.66 1635.78 57.88 o 0 10 2 723.10 726.98 35.24 o -10 11 2 5764.47 5739.20 69.56 o -9 11 2 7.50 50.38 35.92 o -8 11 2 68.18 84.19 36.49 o -7 11 2 2218.48 2261.92 36.23 o -6 11 2 26.37 -6.20 41.72 o -5 11 2 427.64 391.61 33.25 o -4 11 2 1552.25 1611.44 37.87 o -3 11 2 96.08 98.93 38.74 o -2 11 2 586.63 593.73 38.16 o -1 11 2 1526.93 1486.43 36.91 o -9 12 2 80.85 44.14 36.80 o -8 12 2 5209.96 5144.49 62.58 o -7 12 2 75.71 147.38 34.73 o -6 12 2 3983.36 4105.31 73.39 o -5 12 2 1024.58 990.24 36.54 o -4 12 2 3702.30 3820.19 117.75 o -3 12 2 382.82 459.39 42.22 o 0 1 3 88.67 100.23 37.53 o -1 2 3 6384.98 6648.21 115.74 o 0 2 3 1148.24 1292.91 38.22 o -2 3 3 22565.86 23246.40 228.71 o -1 3 3 13106.82 13621.62 128.21 o 0 3 3 445.07 541.04 38.11 o -3 4 3 172.01 240.85 36.88 o -2 4 3 1487.91 1478.14 36.66 o -1 4 3 302.84 347.71 38.12 o 0 4 3 101.79 152.26 37.61 o -4 5 3 1217.68 1176.33 38.31 o -3 5 3 8563.64 8505.74 45.22 o -2 5 3 3213.61 3134.40 40.33 o -1 5 3 1152.31 1164.29 39.02 o 0 5 3 233.59 230.69 38.25 o -5 6 3 5166.35 5112.25 81.61 o -4 6 3 67.80 126.37 36.52 o -3 6 3 6702.67 6622.47 45.31 o -2 6 3 1495.23 1500.84 38.93 o -1 6 3 768.99 891.97 37.37 o 0 6 3 15.65 71.72 39.80 o -6 7 3 3430.02 3427.26 52.41 o -5 7 3 5296.73 5158.79 81.14 o -4 7 3 6204.70 5971.03 76.43 o -3 7 3 168.25 190.12 34.86 o -2 7 3 3504.18 3532.44 60.55 o -1 7 3 4490.08 4540.79 72.94 o 0 7 3 143.26 155.44 36.71 o -7 8 3 1209.83 1207.53 38.58 o -6 8 3 2666.75 2557.55 67.32 o -5 8 3 621.26 591.79 36.47 o -4 8 3 31.40 18.13 34.65 o -3 8 3 589.68 670.49 34.58 o -2 8 3 2708.68 2763.28 45.61 o -1 8 3 272.09 312.84 40.32 o 0 8 3 19.69 68.87 39.24 o -8 9 3 20.17 52.92 49.64 o -7 9 3 1067.61 1103.69 41.83 o -6 9 3 1507.53 1566.60 51.07 o -5 9 3 80.00 130.06 35.59 o -4 9 3 451.00 474.40 36.84 o -3 9 3 529.77 662.94 36.30 o -2 9 3 815.04 861.73 40.39 o -1 9 3 376.46 443.65 41.38 o 0 9 3 744.76 746.91 53.69 o -9 10 3 725.43 787.28 33.75 o -8 10 3 3142.47 3185.07 58.03 o -7 10 3 5858.59 5532.03 70.16 o -6 10 3 268.24 278.01 34.02 o -5 10 3 819.91 842.47 35.90 o -4 10 3 1379.83 1445.20 36.76 o -3 10 3 2855.00 2784.80 52.09 o -2 10 3 2511.55 2419.33 70.92 o -1 10 3 199.06 239.19 45.37 o 0 10 3 37.17 53.74 36.42 o -10 11 3 7308.30 7210.10 92.54 o -9 11 3 616.08 652.15 35.38 o -8 11 3 633.28 577.23 35.73 o -7 11 3 129.18 187.87 35.84 o -6 11 3 3288.55 3335.48 47.71 o -5 11 3 2540.02 2435.38 62.66 o -4 11 3 611.38 592.72 38.67 o -3 11 3 501.27 459.18 36.44 o -2 11 3 3536.07 3653.98 60.75 o -1 11 3 2624.34 2606.17 49.91 o -8 12 3 0.18 4.07 37.01 o -7 12 3 389.44 310.73 36.13 o -6 12 3 1251.86 1298.43 36.53 o -5 12 3 421.33 521.67 44.56 o -4 12 3 332.42 323.01 39.26 o 0 0 4 95909.45 103553.29 15243.85 o 0 1 4 22.50 61.08 37.98 o -1 2 4 296.76 362.92 48.27 o 0 2 4 1914.30 1782.02 41.52 o -2 3 4 4693.84 4682.47 78.17 o -1 3 4 5153.07 5325.54 64.53 o 0 3 4 9625.34 9766.68 96.73 o -3 4 4 363.25 360.19 36.73 o -2 4 4 5.70 97.39 36.69 o -1 4 4 441.78 370.95 35.51 o 0 4 4 4895.92 4925.96 68.13 o -4 5 4 10945.59 10518.87 81.52 o -3 5 4 291.66 324.93 36.59 o -2 5 4 3098.42 2889.42 47.86 o -1 5 4 13637.79 13491.11 206.87 o 0 5 4 4896.45 4885.83 69.97 o -5 6 4 2917.36 2887.90 51.50 o -4 6 4 4333.73 4216.06 57.06 o -3 6 4 136.66 228.50 34.61 o -2 6 4 5106.10 5115.13 60.15 o -1 6 4 170.11 201.44 39.98 o 0 6 4 1066.22 1164.94 37.87 o -6 7 4 5070.67 5088.05 39.50 o -5 7 4 1296.01 1238.69 42.14 o -4 7 4 1696.55 1682.21 36.86 o -3 7 4 70.88 88.81 35.80 o -2 7 4 69.83 173.06 37.65 o -1 7 4 7194.68 7293.56 106.92 o 0 7 4 608.90 713.28 49.33 o -7 8 4 891.21 911.70 36.23 o -6 8 4 1198.96 1219.14 36.71 o -5 8 4 790.08 778.66 36.69 o -4 8 4 14064.85 13937.51 153.88 o -3 8 4 877.79 969.52 35.24 o -2 8 4 3336.10 3250.53 63.05 o -1 8 4 5364.80 5314.67 58.99 o 0 8 4 5391.46 5342.88 89.37 o -8 9 4 250.45 339.81 36.12 o -7 9 4 2332.94 2301.59 65.01 o -6 9 4 605.33 566.94 37.11 o -5 9 4 2246.28 2297.86 52.48 o -4 9 4 867.19 961.09 42.83 o -3 9 4 111.38 108.20 36.44 o -2 9 4 2014.51 2005.23 51.74 o -1 9 4 1070.33 1111.21 43.50 o 0 9 4 6933.74 6960.18 53.50 o -9 10 4 285.03 415.37 38.11 o -8 10 4 813.62 781.86 37.38 o -7 10 4 3394.50 3360.38 65.91 o -6 10 4 208.39 241.45 46.09 o -5 10 4 2694.68 2763.67 36.74 o -4 10 4 1194.59 1193.79 36.84 o -3 10 4 1543.19 1540.49 96.19 o -2 10 4 354.63 456.36 39.24 o -1 10 4 5.98 14.56 38.32 o 0 10 4 109.94 101.32 45.13 o -8 11 4 647.30 751.12 45.55 o -7 11 4 335.42 356.62 36.59 o -6 11 4 1375.31 1334.09 39.33 o -5 11 4 3177.09 3245.23 39.03 o -4 11 4 861.19 923.05 37.20 o -3 11 4 239.74 191.25 37.26 o 0 1 5 59.50 44.07 39.81 o -1 2 5 494.72 571.23 37.53 o 0 2 5 311.51 279.79 36.78 o -2 3 5 10559.77 10744.24 176.97 o -1 3 5 6907.75 6744.52 132.63 o 0 3 5 101.61 49.33 37.40 o -3 4 5 926.87 896.20 51.25 o -2 4 5 2050.32 1988.32 52.37 o -1 4 5 123.54 129.78 35.43 o 0 4 5 81.41 95.72 35.91 o -4 5 5 175.55 201.45 34.94 o -3 5 5 3904.17 3806.34 54.00 o -2 5 5 5517.33 5343.48 57.12 o -1 5 5 64.82 73.58 47.66 o 0 5 5 444.59 490.35 42.11 o -5 6 5 3604.98 3590.93 73.36 o -4 6 5 102.47 98.92 39.75 o -3 6 5 9403.67 9217.85 57.43 o -2 6 5 131.74 114.57 36.27 o -1 6 5 1588.33 1685.18 40.98 o 0 6 5 7.13 17.39 39.75 o -6 7 5 3459.31 3344.49 67.32 o -5 7 5 3347.01 3320.53 59.79 o -4 7 5 2428.66 2548.86 48.71 o -3 7 5 162.87 222.80 35.17 o -2 7 5 2493.27 2529.26 38.43 o -1 7 5 2865.15 2973.71 67.36 o 0 7 5 261.58 301.62 38.55 o -7 8 5 1342.39 1336.31 38.78 o -6 8 5 638.68 645.94 38.96 o -5 8 5 499.06 671.57 36.33 o -4 8 5 853.00 924.04 39.05 o -3 8 5 512.53 589.84 43.35 o -2 8 5 2316.58 2269.54 39.21 o -1 8 5 665.49 783.60 68.37 o 0 8 5 22.12 27.35 38.79 o -8 9 5 7.82 40.92 37.55 o -7 9 5 1390.73 1338.06 35.96 o -6 9 5 2376.55 2369.77 48.29 o -5 9 5 246.88 293.92 35.16 o -4 9 5 568.92 629.30 47.70 o -3 9 5 1376.92 1380.54 62.01 o -2 9 5 140.39 137.10 39.29 o -1 9 5 22.68 44.73 48.35 o 0 9 5 534.12 447.58 39.73 o -8 10 5 1573.43 1579.42 39.29 o -7 10 5 3435.27 3399.22 39.72 o -6 10 5 324.11 317.36 36.19 o -5 10 5 768.09 733.24 36.51 o -4 10 5 1747.88 1728.07 41.87 o -3 10 5 3448.81 3343.25 80.76 o -2 10 5 1591.26 1669.66 95.67 o 0 0 6 20310.82 20662.76 2131.72 o 0 1 6 3132.76 3119.19 96.10 o -1 2 6 8164.43 8075.44 150.91 o 0 2 6 40.32 120.06 37.31 o -2 3 6 307.35 345.56 38.44 o -1 3 6 59.18 138.58 36.95 o 0 3 6 81.41 96.24 35.74 o -3 4 6 598.09 760.64 38.98 o -2 4 6 7521.30 7502.90 65.12 o -1 4 6 4641.92 4592.82 80.37 o 0 4 6 10611.35 10847.97 137.21 o -4 5 6 27.47 78.83 39.86 o -3 5 6 542.62 616.17 44.02 o -2 5 6 2.50 13.81 36.43 o -1 5 6 164.19 274.10 44.81 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