#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2104037.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_2104037_Fobs loop_ _publ_author_name 'Redhammer, G\"unther J.' 'Ohashi, Haruo' 'Roth, Georg' _publ_section_title ; Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<T<100K) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 730 _journal_page_last 746 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 84.830 _cell_angle_beta 77.690 _cell_angle_gamma 77.710 _cell_length_a 5.3019 _cell_length_b 6.5645 _cell_length_c 6.5891 _exptl_crystal_F_000 218.00 _reflns_d_resolution_high 0.8004 _[local]_cod_data_source_file ws5001190sup9.hkl _[local]_cod_data_source_block 190 #BEGIN Tags that were not found in dictionaries: _shelx_title ' NaTiSi2O6, 180 K, 60 mm Abstand, MODELL' _shelx_refln_list_code 4 _shelx_F_calc_maximum 82.20 _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' 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 0 0 0.33 -7.19 9.52 o 3 0 0 0.22 -0.03 5.19 o 4 0 0 4038.26 3822.67 58.52 o 5 0 0 0.39 -1.74 9.35 o 6 0 0 731.23 719.70 5.90 o -6 1 0 183.55 182.77 6.35 o -5 1 0 138.41 127.45 5.55 o -4 1 0 10.42 13.91 5.19 o -3 1 0 282.78 275.86 5.48 o -2 1 0 2184.05 2301.15 12.68 o -1 1 0 304.62 361.92 10.61 o 1 1 0 430.92 450.87 12.82 o 2 1 0 99.49 85.78 7.03 o 3 1 0 143.41 139.24 5.81 o 4 1 0 132.74 146.23 13.14 o 5 1 0 51.75 47.90 5.01 o 6 1 0 14.46 12.77 5.69 o -5 2 0 1778.33 1794.32 10.80 o -4 2 0 288.39 276.17 5.24 o -3 2 0 1900.27 1888.80 12.25 o -2 2 0 155.47 153.34 6.04 o -1 2 0 3743.94 3594.65 77.91 o 0 2 0 373.37 318.80 11.31 o 2 2 0 2.38 -2.84 6.53 o 3 2 0 4749.67 4702.33 91.49 o 4 2 0 98.73 97.61 9.47 o 5 2 0 1362.39 1341.46 6.04 o 6 2 0 74.95 52.78 5.78 o -5 3 0 9.04 -5.81 5.81 o -4 3 0 57.74 63.96 11.34 o -3 3 0 7.99 21.79 5.99 o -2 3 0 92.39 110.38 5.79 o -1 3 0 518.31 507.34 10.07 o 0 3 0 426.73 451.51 10.55 o 1 3 0 2497.10 2597.56 16.32 o 2 3 0 270.24 325.85 18.48 o 3 3 0 576.48 575.96 9.60 o 4 3 0 115.02 115.53 6.50 o 5 3 0 14.73 17.04 9.73 o 6 3 0 78.37 82.44 8.35 o -4 4 0 1256.19 1248.66 13.41 o -3 4 0 151.62 138.75 7.81 o -2 4 0 601.65 612.62 7.03 o -1 4 0 6.39 11.81 6.52 o 0 4 0 2247.94 2286.30 42.93 o 1 4 0 84.22 87.63 11.35 o 2 4 0 370.41 386.08 13.37 o 3 4 0 69.59 73.32 6.38 o 4 4 0 668.73 647.24 9.45 o 5 4 0 61.63 61.63 8.86 o 6 4 0 85.82 69.16 8.59 o -4 5 0 25.98 24.19 8.15 o -3 5 0 1.09 2.57 8.02 o -2 5 0 7.84 -3.30 6.14 o -1 5 0 186.37 203.19 7.23 o 0 5 0 7.37 11.60 7.73 o 1 5 0 138.17 135.58 11.27 o 2 5 0 26.90 39.53 7.41 o 3 5 0 222.41 212.12 6.68 o 4 5 0 119.59 137.18 6.24 o 5 5 0 113.22 113.09 6.16 o -3 6 0 1.27 2.86 6.70 o -2 6 0 34.18 38.61 7.00 o -1 6 0 10.58 9.91 7.07 o 0 6 0 86.18 84.56 10.82 o 1 6 0 3.26 1.57 11.96 o 2 6 0 1662.80 1629.69 12.80 o 3 6 0 25.29 34.61 7.04 o 4 6 0 532.44 553.95 7.48 o 5 6 0 19.16 9.52 8.27 o -2 7 0 32.20 44.21 7.56 o -1 7 0 128.47 128.06 7.81 o 0 7 0 852.60 886.97 21.83 o 1 7 0 80.54 76.62 12.32 o 2 7 0 361.32 351.10 8.56 o 3 7 0 83.10 79.30 7.71 o 4 7 0 469.66 466.14 8.45 o 0 8 0 13.75 20.15 13.92 o 1 8 0 718.41 680.54 12.44 o 2 8 0 3.64 6.44 11.12 o -1 -8 1 651.78 625.10 12.69 o -4 -7 1 47.70 43.17 7.55 o -3 -7 1 149.95 157.12 6.99 o -2 -7 1 39.86 37.65 7.07 o -1 -7 1 264.86 270.76 10.50 o 0 -7 1 76.00 60.43 14.69 o 1 -7 1 771.09 785.53 7.68 o 2 -7 1 3.94 5.78 6.85 o -4 -6 1 8.62 1.51 6.06 o -3 -6 1 1405.76 1424.10 47.51 o -2 -6 1 200.96 197.22 6.60 o -1 -6 1 2051.42 2121.77 112.09 o 0 -6 1 570.33 581.20 19.72 o 1 -6 1 1069.82 1068.48 7.32 o 2 -6 1 299.52 308.49 6.64 o 3 -6 1 747.24 760.78 6.67 o -5 -5 1 10.47 8.78 5.94 o -4 -5 1 982.45 1029.33 75.54 o -3 -5 1 14.43 7.72 6.07 o -2 -5 1 60.94 74.27 6.43 o -1 -5 1 13.43 16.70 6.52 o 0 -5 1 276.32 286.32 7.44 o 1 -5 1 1.34 9.82 6.39 o 2 -5 1 128.58 130.52 6.46 o 3 -5 1 6.37 -0.28 5.65 o 4 -5 1 1236.82 1240.43 6.97 o -5 -4 1 131.72 131.94 5.80 o -4 -4 1 1556.19 1694.80 119.91 o -3 -4 1 135.50 153.51 7.66 o -2 -4 1 3769.75 3722.82 63.60 o -1 -4 1 96.16 95.15 10.83 o 0 -4 1 1570.93 1533.29 10.63 o 1 -4 1 205.60 206.47 8.24 o 2 -4 1 4099.28 4083.18 15.80 o 3 -4 1 51.73 49.82 10.51 o 4 -4 1 1231.20 1278.11 9.67 o -6 -3 1 24.56 24.27 8.57 o -5 -3 1 273.36 252.59 8.07 o -4 -3 1 239.20 221.27 6.94 o -3 -3 1 1374.99 1473.21 112.64 o -2 -3 1 6.85 3.72 6.14 o -1 -3 1 1124.33 1233.76 66.95 o 0 -3 1 85.40 94.44 7.19 o 1 -3 1 429.11 444.00 10.80 o 2 -3 1 22.43 27.92 5.87 o 3 -3 1 183.92 198.18 6.57 o 4 -3 1 119.47 132.88 5.20 o 5 -3 1 566.45 560.97 5.49 o -6 -2 1 12.07 12.04 8.42 o -5 -2 1 2255.76 2243.45 9.93 o -4 -2 1 7.48 2.67 7.94 o -3 -2 1 3462.20 3451.96 11.04 o -2 -2 1 172.27 190.74 24.52 o -1 -2 1 1917.57 1900.47 42.34 o 0 -2 1 52.82 51.42 7.86 o 1 -2 1 27.26 2.63 6.91 o 2 -2 1 315.43 339.89 8.45 o 3 -2 1 253.06 253.61 9.12 o 4 -2 1 49.39 33.08 5.14 o 5 -2 1 434.19 432.55 10.15 o -6 -1 1 19.00 15.29 5.82 o -5 -1 1 53.06 58.94 5.06 o -4 -1 1 194.31 206.87 5.71 o -3 -1 1 84.20 77.84 4.83 o -2 -1 1 359.25 419.27 9.51 o -1 -1 1 119.68 138.90 11.37 o 0 -1 1 1127.40 1115.32 11.17 o 1 -1 1 127.44 141.09 9.60 o 2 -1 1 352.30 402.18 9.82 o 3 -1 1 74.08 65.15 9.74 o 4 -1 1 215.08 218.40 5.07 o 5 -1 1 46.21 56.74 5.49 o 6 -1 1 26.40 37.71 5.09 o -6 0 1 155.47 153.45 6.02 o -5 0 1 159.49 153.48 5.61 o -4 0 1 8.26 15.87 5.66 o -3 0 1 324.69 318.86 10.61 o -2 0 1 2133.49 2209.24 30.39 o -1 0 1 327.92 348.57 16.66 o 1 0 1 417.09 467.84 10.96 o 2 0 1 115.72 102.72 6.66 o 3 0 1 128.24 124.40 5.92 o 4 0 1 106.41 111.95 5.28 o 5 0 1 39.53 35.49 12.57 o 6 0 1 16.36 19.10 11.33 o -5 1 1 3.82 8.51 9.23 o -4 1 1 337.63 347.00 5.41 o -3 1 1 2.32 1.34 10.26 o -2 1 1 1706.48 1724.35 16.61 o -1 1 1 1.99 -8.12 8.12 o 0 1 1 36.61 43.28 13.79 o 1 1 1 0.21 36.78 12.03 o 3 1 1 2.00 -5.16 5.74 o 4 1 1 259.92 287.85 5.88 o 5 1 1 4.19 -5.35 5.35 o 6 1 1 152.75 140.31 5.82 o -5 2 1 6.31 11.39 7.15 o -4 2 1 1587.29 1604.70 7.16 o -3 2 1 165.49 160.74 5.73 o -2 2 1 928.74 942.82 22.46 o -1 2 1 613.34 631.27 8.10 o 1 2 1 620.99 624.59 19.81 o 3 2 1 442.16 451.41 6.26 o 4 2 1 2360.96 2392.02 49.20 o 5 2 1 227.28 217.09 6.95 o 6 2 1 735.65 724.71 6.21 o -5 3 1 4.55 3.14 5.91 o -4 3 1 66.81 68.23 6.65 o -3 3 1 20.86 23.67 5.86 o -2 3 1 1010.24 1029.76 7.04 o -1 3 1 655.57 665.28 11.95 o 0 3 1 5.27 7.97 10.35 o 1 3 1 1486.90 1522.27 48.38 o 2 3 1 463.53 514.57 12.16 o 3 3 1 309.55 301.78 7.95 o 4 3 1 3.25 8.15 5.61 o 5 3 1 107.04 102.76 10.97 o 6 3 1 15.22 12.01 7.90 o -4 4 1 54.76 59.59 5.72 o -3 4 1 2979.67 3010.35 32.23 o -2 4 1 9.73 22.05 6.40 o -1 4 1 6667.38 6778.31 89.28 o 0 4 1 53.51 39.16 9.61 o 2 4 1 71.86 78.63 8.74 o 3 4 1 1654.56 1692.93 12.38 o 4 4 1 6.21 3.31 8.74 o 5 4 1 786.78 825.37 8.96 o 6 4 1 34.95 28.55 8.50 o -4 5 1 78.27 71.58 9.94 o -3 5 1 219.00 216.57 6.95 o -2 5 1 185.64 196.38 8.14 o -1 5 1 138.24 142.13 7.65 o 0 5 1 4.28 10.26 9.56 o 2 5 1 404.66 424.43 10.22 o 3 5 1 116.02 110.17 7.34 o 4 5 1 11.42 11.95 6.31 o 5 5 1 10.21 25.71 9.07 o -3 6 1 3.05 6.63 7.05 o -2 6 1 1007.39 1002.12 21.70 o -1 6 1 6.80 4.46 7.57 o 0 6 1 3826.59 3917.37 15.68 o 2 6 1 2313.25 2353.74 27.13 o 3 6 1 28.51 31.14 8.37 o 4 6 1 2380.95 2542.40 79.02 o 5 6 1 8.56 2.73 8.20 o -2 7 1 170.67 172.32 8.36 o -1 7 1 7.53 2.51 9.17 o 3 7 1 25.89 30.98 10.67 o 4 7 1 108.52 115.80 8.62 o -3 -7 2 143.65 152.45 6.90 o -2 -7 2 30.90 34.44 9.55 o -1 -7 2 1003.37 1074.27 80.97 o 0 -7 2 25.22 24.58 6.89 o 1 -7 2 1034.32 1072.32 27.39 o -4 -6 2 85.90 88.80 8.47 o -3 -6 2 179.18 166.23 10.71 o -2 -6 2 2.98 9.17 8.91 o -1 -6 2 191.14 194.24 11.71 o 0 -6 2 225.09 222.10 6.42 o 1 -6 2 165.53 156.38 6.09 o 2 -6 2 43.23 49.18 5.78 o 3 -6 2 2.90 5.92 6.87 o -5 -5 2 13.90 15.93 7.73 o -4 -5 2 72.68 71.60 5.73 o -3 -5 2 14.97 14.58 5.79 o -2 -5 2 233.51 216.78 8.32 o -1 -5 2 16.45 28.55 6.03 o 0 -5 2 4.60 20.68 9.05 o 1 -5 2 45.11 34.58 6.32 o 2 -5 2 611.10 602.53 6.34 o 3 -5 2 33.24 38.00 6.03 o 4 -5 2 128.56 138.17 7.99 o -5 -4 2 104.56 101.31 8.40 o -4 -4 2 199.60 202.47 16.72 o -3 -4 2 26.88 22.66 5.50 o -2 -4 2 1107.55 1120.77 9.64 o -1 -4 2 124.38 141.18 5.93 o 0 -4 2 50.93 65.59 6.04 o 1 -4 2 20.08 14.87 6.02 o 2 -4 2 21.57 34.18 6.17 o 3 -4 2 105.25 117.92 5.61 o 4 -4 2 1.53 2.22 5.65 o -5 -3 2 18.01 15.42 5.29 o -4 -3 2 132.04 139.41 5.14 o -3 -3 2 38.48 51.61 5.73 o -2 -3 2 238.38 253.22 8.57 o -1 -3 2 182.65 189.84 6.02 o 0 -3 2 2673.86 2614.90 8.61 o 1 -3 2 36.02 32.80 5.87 o 2 -3 2 875.97 878.31 12.98 o 3 -3 2 173.37 175.75 7.08 o 4 -3 2 880.65 882.72 6.74 o 5 -3 2 91.24 77.11 5.89 o -5 -2 2 47.13 49.05 6.86 o -4 -2 2 247.88 234.66 7.90 o -3 -2 2 219.39 233.86 17.21 o -2 -2 2 1824.33 1920.73 177.43 o -1 -2 2 1545.06 1631.21 57.37 o 0 -2 2 114.68 78.34 11.27 o 1 -2 2 1504.16 1511.39 7.45 o 2 -2 2 1739.25 1744.24 7.04 o 3 -2 2 194.22 189.13 5.86 o 4 -2 2 201.98 200.04 10.03 o 5 -2 2 38.24 39.63 5.70 o -5 -1 2 419.10 388.85 8.27 o -4 -1 2 60.43 66.97 7.74 o -3 -1 2 250.70 216.94 7.91 o -2 -1 2 305.83 354.51 37.83 o -1 -1 2 29.77 -2.37 8.27 o 0 -1 2 52.98 46.67 7.29 o 1 -1 2 2007.47 1785.55 8.26 o 2 -1 2 191.30 190.96 6.03 o 3 -1 2 3612.25 3599.02 8.16 o 4 -1 2 8.97 17.73 5.85 o 5 -1 2 2349.52 2376.09 34.08 o 6 -1 2 16.92 11.53 5.91 o -5 0 2 1849.89 1819.70 6.48 o -4 0 2 295.23 280.63 9.96 o -3 0 2 1945.87 1889.98 9.07 o -2 0 2 158.79 136.07 8.50 o -1 0 2 3772.77 3781.51 258.91 o 0 0 2 373.46 324.81 17.94 o 1 0 2 6728.07 6089.56 110.95 o 2 0 2 2.46 -2.57 6.49 o 3 0 2 4623.22 4597.12 26.50 o 4 0 2 82.40 77.44 5.76 o 5 0 2 1300.73 1342.71 16.48 o 6 0 2 88.35 90.73 5.41 o -5 1 2 6.22 -1.82 5.72 o -4 1 2 1542.05 1508.33 11.11 o -3 1 2 146.25 144.52 16.98 o -2 1 2 906.36 869.35 14.54 o -1 1 2 611.58 598.93 10.13 o 0 1 2 3289.77 3300.18 265.70 o 1 1 2 659.04 645.17 10.94 o 3 1 2 489.67 498.90 7.89 o 4 1 2 2521.91 2570.18 41.92 o 5 1 2 271.74 273.11 5.26 o 6 1 2 806.19 792.83 5.61 o -5 2 2 4.15 5.48 5.84 o -4 2 2 1412.71 1430.22 6.53 o -3 2 2 3.26 21.50 5.53 o -2 2 2 2979.77 2979.30 19.57 o -1 2 2 0.00 3.32 9.33 o 1 2 2 0.08 -0.52 10.22 o 2 2 2 2855.95 2762.18 35.70 o 3 2 2 1.54 4.36 6.42 o 4 2 2 1933.24 1925.52 7.54 o 5 2 2 5.03 -5.43 5.43 o 6 2 2 1646.33 1639.33 27.74 o -4 3 2 5.97 -4.74 10.71 o -3 3 2 43.22 30.51 13.68 o -2 3 2 365.71 369.28 6.33 o -1 3 2 317.16 323.19 7.32 o 0 3 2 485.04 541.74 32.84 o 2 3 2 30.99 25.25 8.56 o 3 3 2 621.08 626.78 8.05 o 4 3 2 26.67 37.38 5.92 o 5 3 2 527.95 533.44 5.90 o 6 3 2 13.89 8.22 6.12 o -4 4 2 43.77 44.27 9.17 o -3 4 2 974.39 981.16 10.67 o -2 4 2 145.60 133.81 6.59 o -1 4 2 1357.75 1321.43 9.23 o 2 4 2 317.21 341.38 13.68 o 3 4 2 173.93 159.83 7.41 o 4 4 2 51.86 41.89 6.14 o 5 4 2 210.10 213.93 6.01 o 6 4 2 81.61 94.24 6.28 o -3 5 2 6.31 13.36 13.76 o -2 5 2 49.95 50.09 6.79 o -1 5 2 74.86 65.13 7.82 o 3 5 2 236.56 246.29 13.43 o 4 5 2 90.34 104.03 10.52 o 5 5 2 27.54 39.17 9.13 o -2 6 2 5.00 9.04 7.62 o -1 6 2 103.62 118.87 12.69 o 4 6 2 41.28 27.78 8.35 o 5 6 2 495.54 538.75 36.80 o 4 7 2 1.51 1.84 12.55 o -2 -7 3 1150.74 1114.71 11.03 o -1 -7 3 9.38 22.45 12.04 o 0 -7 3 832.19 886.45 33.83 o 1 -7 3 17.59 23.70 6.92 o -3 -6 3 0.50 11.49 6.19 o -2 -6 3 99.42 95.05 9.32 o -1 -6 3 17.01 11.20 6.01 o 0 -6 3 521.27 502.46 33.06 o 1 -6 3 7.89 5.12 7.34 o 2 -6 3 57.82 50.34 6.22 o -4 -5 3 50.44 56.88 5.87 o -3 -5 3 1591.55 1554.22 59.84 o -2 -5 3 17.94 27.63 7.91 o -1 -5 3 2600.31 2646.12 131.72 o 0 -5 3 17.43 5.08 5.48 o 1 -5 3 1357.76 1358.12 38.32 o 2 -5 3 1.40 11.23 5.59 o 3 -5 3 1509.57 1501.69 11.79 o -5 -4 3 324.18 357.90 34.98 o -4 -4 3 135.33 146.10 16.26 o -3 -4 3 1041.63 1044.45 50.60 o -2 -4 3 187.91 184.23 8.24 o -1 -4 3 1003.74 1096.97 49.07 o 0 -4 3 156.56 159.06 5.94 o 1 -4 3 1418.04 1400.65 7.64 o 2 -4 3 6.62 -11.04 13.84 o 3 -4 3 786.97 779.58 15.70 o 4 -4 3 49.12 37.20 5.78 o -5 -3 3 6.80 1.14 5.48 o -4 -3 3 494.57 515.30 50.57 o -3 -3 3 38.39 40.62 7.82 o -2 -3 3 4421.47 4341.12 12.46 o -1 -3 3 26.60 27.13 5.39 o 0 -3 3 3804.16 3619.79 9.07 o 1 -3 3 30.57 22.21 5.86 o 2 -3 3 4471.60 4338.77 47.20 o 3 -3 3 47.69 37.96 5.18 o 4 -3 3 521.28 521.81 5.93 o 5 -3 3 9.41 1.40 18.36 o -5 -2 3 81.14 92.48 17.64 o -4 -2 3 834.41 937.17 118.76 o -3 -2 3 165.60 175.75 8.28 o -2 -2 3 813.17 849.59 43.08 o -1 -2 3 37.69 35.56 5.41 o 0 -2 3 2575.80 2501.15 24.30 o 1 -2 3 206.60 202.68 5.66 o 2 -2 3 208.31 197.30 5.23 o 3 -2 3 48.24 69.10 13.54 o 4 -2 3 117.70 102.44 5.18 o 5 -2 3 22.57 9.84 5.26 o -5 -1 3 523.36 574.54 53.53 o -4 -1 3 104.36 111.54 13.03 o -3 -1 3 157.61 180.77 20.02 o -2 -1 3 18.77 30.84 5.62 o -1 -1 3 421.19 450.90 6.00 o 0 -1 3 78.86 86.50 5.91 o 1 -1 3 1146.79 1160.06 17.22 o 2 -1 3 8.76 13.90 8.19 o 3 -1 3 1392.02 1401.48 6.79 o 4 -1 3 208.49 183.79 11.09 o 5 -1 3 290.85 279.65 5.81 o 6 -1 3 18.37 17.52 5.99 o -5 0 3 9.51 10.16 7.12 o -4 0 3 48.55 48.92 7.66 o -3 0 3 7.11 13.80 7.78 o -2 0 3 100.73 113.46 10.09 o -1 0 3 497.23 542.67 9.29 o 0 0 3 421.23 462.17 13.47 o 1 0 3 2516.45 2568.66 58.96 o 2 0 3 254.89 274.25 10.01 o 3 0 3 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