#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/40/2104036.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_2104036_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 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.826 _cell_angle_gamma 90.000 _cell_length_a 9.7080 _cell_length_b 8.8718 _cell_length_c 5.3014 _exptl_crystal_F_000 436.00 _reflns_d_resolution_high 0.6761 _[local]_cod_data_source_file ws5001200sup8.hkl _[local]_cod_data_source_block 200 #BEGIN Tags that were not found in dictionaries: _shelx_title ' NaTiSi2O6 Haruo OHASI' _shelx_refln_list_code 4 _shelx_F_calc_maximum 135.55 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 2 0 0 160.13 146.01 24.42 o 6 0 0 10536.35 10466.90 120.79 o 8 0 0 5238.71 4883.11 16.05 o 10 0 0 4223.95 4356.70 32.61 o 12 0 0 211.44 204.60 14.55 o 1 1 0 1252.95 1203.98 22.22 o 3 1 0 12988.43 12688.77 53.75 o 5 1 0 1837.81 1906.22 13.90 o 7 1 0 3994.97 3815.09 51.61 o 9 1 0 406.78 431.35 8.80 o 11 1 0 1316.45 1315.87 10.03 o 13 1 0 57.55 55.52 10.99 o 2 2 0 1495.30 1390.24 16.22 o 4 2 0 23.80 42.25 10.77 o 6 2 0 3.05 20.75 9.16 o 8 2 0 64.27 63.74 8.44 o 10 2 0 372.02 402.23 9.16 o 12 2 0 102.50 106.09 10.05 o 1 3 0 205.88 227.47 23.73 o 3 3 0 1610.91 1669.45 16.16 o 5 3 0 182.84 177.58 9.77 o 7 3 0 554.48 558.75 9.26 o 9 3 0 214.80 221.30 9.07 o 11 3 0 59.39 72.06 10.93 o 13 3 0 185.82 213.08 16.14 o 2 4 0 317.32 342.17 14.47 o 4 4 0 8661.54 8625.22 140.59 o 6 4 0 8.23 27.27 10.07 o 8 4 0 22.19 34.62 8.80 o 10 4 0 4913.96 4887.26 24.55 o 12 4 0 5.89 -1.84 10.80 o 3 5 0 6212.61 5824.31 54.05 o 5 5 0 35.23 50.77 10.36 o 7 5 0 14091.68 14270.50 132.13 o 9 5 0 415.48 442.59 16.01 o 11 5 0 1179.85 1210.39 11.10 o 2 6 0 165.96 184.99 19.25 o 4 6 0 969.26 1024.23 13.02 o 6 6 0 314.74 325.36 18.30 o 8 6 0 447.44 432.40 9.92 o 10 6 0 3793.27 3772.24 26.07 o 12 6 0 647.70 656.56 17.33 o 3 7 0 5.30 18.62 16.91 o 5 7 0 2081.03 2071.93 15.10 o 7 7 0 3014.59 3035.11 24.99 o 9 7 0 61.74 75.28 15.57 o 11 7 0 0.44 -2.52 11.94 o 4 8 0 753.59 774.14 16.87 o 6 8 0 235.78 225.24 13.56 o 8 8 0 68.14 85.57 10.93 o 10 8 0 827.99 854.96 12.65 o 3 9 0 1869.00 1789.91 25.33 o 5 9 0 106.82 100.83 15.66 o 7 9 0 437.14 428.76 16.46 o 9 9 0 129.74 113.34 14.94 o 4 10 0 2911.28 2783.52 26.91 o 6 10 0 1416.28 1367.76 19.42 o 8 10 0 365.02 384.99 18.12 o 5 11 0 277.47 300.31 36.62 o 7 11 0 1663.29 1662.31 40.86 o -13 1 1 202.60 193.52 13.68 o -11 1 1 5.74 21.61 9.24 o -9 1 1 228.91 230.29 9.23 o -7 1 1 72.14 93.87 9.75 o -5 1 1 2228.34 2228.47 27.93 o -3 1 1 2487.96 2565.58 33.47 o -1 1 1 1689.85 1778.41 49.53 o 1 1 1 1249.25 1302.86 35.28 o 3 1 1 2363.14 2283.29 27.76 o 5 1 1 1261.08 1238.97 9.39 o 7 1 1 2.13 19.28 9.38 o 9 1 1 496.36 514.39 8.56 o 11 1 1 130.91 133.20 14.77 o 13 1 1 108.35 92.91 16.90 o -14 2 1 30.91 26.39 24.26 o -12 2 1 6079.48 6105.54 47.65 o -10 2 1 10.15 -2.14 10.34 o -8 2 1 3160.91 3277.11 24.62 o -6 2 1 2596.44 2452.95 48.38 o -4 2 1 5874.73 5949.64 88.52 o 0 2 1 477.73 494.59 15.17 o 2 2 1 14744.39 14218.37 45.02 o 4 2 1 2563.94 2463.72 11.00 o 6 2 1 5160.41 4947.78 53.79 o 8 2 1 3436.69 3554.90 13.87 o 10 2 1 54.95 60.80 8.87 o 12 2 1 3775.21 3767.65 59.70 o -13 3 1 363.92 376.37 16.42 o -11 3 1 2312.03 2303.63 39.07 o -9 3 1 5021.55 5029.36 61.27 o -7 3 1 1789.47 1797.61 13.75 o -5 3 1 17706.16 18485.13 33.07 o -3 3 1 9816.76 11011.47 84.04 o -1 3 1 7670.70 7473.71 103.95 o 3 3 1 1925.44 1865.14 21.73 o 7 3 1 264.31 250.44 9.04 o 9 3 1 2321.39 2357.56 28.55 o 11 3 1 861.25 871.27 15.91 o -12 4 1 2623.64 2557.63 28.12 o -10 4 1 278.18 304.58 9.32 o -8 4 1 137.43 155.56 16.58 o -6 4 1 1.11 -9.52 9.52 o -4 4 1 306.85 335.92 11.25 o -2 4 1 4380.32 4611.65 18.15 o 0 4 1 5905.08 5943.46 37.49 o 2 4 1 1642.06 1584.72 12.33 o 4 4 1 2.83 17.75 15.35 o 6 4 1 492.33 502.86 18.84 o 8 4 1 433.93 471.46 13.97 o 10 4 1 649.65 665.05 12.08 o 12 4 1 1290.62 1350.89 14.75 o -13 5 1 76.52 66.10 14.58 o -11 5 1 36.33 19.08 10.19 o -9 5 1 29.43 47.27 9.44 o -7 5 1 6.61 2.38 13.68 o -5 5 1 490.54 499.87 11.10 o -3 5 1 385.15 386.77 12.41 o -1 5 1 700.61 713.57 17.84 o 1 5 1 132.97 127.10 13.76 o 3 5 1 800.31 772.46 11.45 o 5 5 1 678.75 711.28 9.80 o 7 5 1 16.71 14.09 10.95 o 9 5 1 30.36 32.25 9.36 o 11 5 1 145.52 150.48 9.93 o -12 6 1 81.78 71.26 11.55 o -10 6 1 0.98 10.27 12.06 o -8 6 1 311.18 305.95 9.74 o -6 6 1 0.60 -4.06 10.20 o -4 6 1 52.70 69.74 11.70 o -2 6 1 444.23 429.50 21.43 o 0 6 1 91.90 87.34 19.31 o 2 6 1 99.00 94.38 15.38 o 4 6 1 0.98 26.94 10.34 o 6 6 1 35.75 42.81 10.97 o 8 6 1 35.84 34.08 9.47 o 10 6 1 7.27 15.81 17.21 o -11 7 1 448.31 451.38 11.79 o -9 7 1 1623.90 1587.35 11.60 o -7 7 1 294.43 291.69 14.50 o -5 7 1 7444.16 7339.27 56.19 o -3 7 1 28.01 36.74 24.45 o 1 7 1 5534.60 5479.70 25.86 o 3 7 1 156.39 162.67 18.08 o 5 7 1 3869.62 3891.12 14.53 o 7 7 1 449.68 441.38 10.26 o 9 7 1 2809.20 2804.15 44.07 o -10 8 1 2.06 11.57 11.87 o -8 8 1 2527.86 2447.57 35.86 o -6 8 1 906.04 885.69 21.59 o -4 8 1 759.90 749.63 18.00 o 2 8 1 4905.21 4865.88 30.12 o 4 8 1 634.41 616.37 15.48 o 6 8 1 2623.95 2635.18 24.61 o 8 8 1 1664.54 1662.80 18.60 o 10 8 1 36.61 58.09 19.48 o -9 9 1 592.18 587.51 15.47 o -7 9 1 2154.70 2171.86 15.87 o -5 9 1 3602.06 3554.00 21.55 o 3 9 1 26.40 29.16 16.99 o 5 9 1 3710.61 3706.61 22.35 o 7 9 1 745.68 756.73 13.62 o 9 9 1 492.25 497.08 13.81 o -8 10 1 107.34 128.24 18.52 o -6 10 1 36.88 43.34 23.28 o 4 10 1 43.55 57.03 19.49 o 6 10 1 306.32 293.49 17.64 o -7 11 1 40.04 44.68 30.66 o 5 11 1 32.20 50.97 21.81 o -14 0 2 4015.59 3853.96 114.31 o -12 0 2 188.02 213.86 14.46 o -10 0 2 6030.67 6083.40 144.95 o -8 0 2 1373.45 1368.69 74.57 o -6 0 2 11298.26 11056.21 347.43 o -4 0 2 11177.89 10666.40 226.54 o 2 0 2 6732.63 6656.36 25.12 o 4 0 2 11630.25 10565.63 108.90 o 6 0 2 261.58 285.89 12.78 o 8 0 2 1017.29 1054.08 14.83 o 10 0 2 8594.88 8503.63 234.48 o 12 0 2 11.73 11.63 20.32 o -13 1 2 1773.54 1696.51 27.96 o -11 1 2 36.42 39.21 9.24 o -9 1 2 176.93 200.50 15.13 o -7 1 2 14506.25 14678.11 175.59 o -5 1 2 57.93 74.85 9.53 o -1 1 2 396.23 373.12 10.22 o 1 1 2 8460.15 8834.18 209.11 o 3 1 2 3612.12 3341.56 26.48 o 5 1 2 1439.26 1391.07 28.12 o 7 1 2 5277.55 5336.09 65.55 o 9 1 2 4.45 -9.47 9.67 o 11 1 2 863.20 879.77 14.60 o -14 2 2 0.36 22.75 14.00 o -12 2 2 607.03 602.83 10.80 o -10 2 2 2056.28 2086.13 27.97 o -8 2 2 215.64 244.97 13.56 o -6 2 2 1129.58 1185.43 16.22 o -4 2 2 1854.99 1994.39 26.53 o -2 2 2 0.29 -11.68 11.68 o 2 2 2 626.42 580.22 8.85 o 4 2 2 3788.43 3685.34 36.99 o 6 2 2 531.21 495.26 8.64 o 8 2 2 1029.44 1030.88 31.15 o 10 2 2 1374.88 1340.23 18.87 o 12 2 2 4.96 8.26 17.21 o -13 3 2 48.13 42.67 10.73 o -11 3 2 91.58 101.35 9.40 o -9 3 2 30.72 41.66 10.38 o -7 3 2 335.07 343.54 18.29 o -5 3 2 262.99 286.79 14.27 o -3 3 2 1044.87 1166.68 18.29 o -1 3 2 672.62 655.84 11.37 o 1 3 2 1211.01 1219.28 12.28 o 3 3 2 353.83 391.33 9.04 o 5 3 2 20.47 62.92 17.21 o 7 3 2 138.88 142.03 8.59 o 9 3 2 0.20 -8.55 8.55 o 11 3 2 101.43 108.63 11.43 o -12 4 2 17.50 20.08 10.47 o -10 4 2 1741.19 1722.97 23.46 o -8 4 2 123.88 154.66 9.22 o -6 4 2 1503.39 1558.66 10.80 o -4 4 2 1300.92 1355.95 23.34 o -2 4 2 4.24 34.17 11.49 o 0 4 2 6900.13 6930.55 44.27 o 2 4 2 69.10 88.17 9.15 o 4 4 2 2292.95 2256.91 18.00 o 6 4 2 725.78 713.70 11.22 o 8 4 2 17.43 29.67 8.91 o 10 4 2 1099.69 1066.09 10.70 o -13 5 2 912.72 915.20 12.54 o -11 5 2 1400.27 1369.37 17.72 o -9 5 2 815.73 811.16 10.04 o -7 5 2 8686.36 8750.59 60.47 o -5 5 2 92.61 131.65 10.48 o -3 5 2 14468.50 14991.73 186.98 o -1 5 2 857.20 785.69 26.72 o 1 5 2 3237.64 3164.45 57.53 o 3 5 2 15612.00 15773.70 131.09 o 5 5 2 19.66 29.80 9.11 o 7 5 2 3583.74 3597.78 11.17 o 9 5 2 419.01 444.20 10.37 o 11 5 2 3530.50 3685.33 91.34 o -12 6 2 197.37 188.04 11.57 o -10 6 2 500.55 491.46 18.44 o -8 6 2 176.19 182.67 11.51 o -6 6 2 6311.70 6357.04 106.42 o -4 6 2 218.52 260.45 12.48 o -2 6 2 3938.61 3972.05 30.04 o 2 6 2 85.31 93.14 10.54 o 4 6 2 421.91 455.95 11.87 o 6 6 2 116.56 123.07 13.22 o 8 6 2 558.93 578.21 10.60 o 10 6 2 1971.33 1950.86 30.11 o -11 7 2 7.13 2.00 12.84 o -9 7 2 31.84 36.83 11.80 o -7 7 2 1277.85 1291.72 11.37 o -5 7 2 707.92 717.31 12.97 o -3 7 2 880.98 881.11 22.93 o -1 7 2 727.17 727.76 15.95 o 1 7 2 3.02 2.53 11.68 o 3 7 2 2182.83 2178.22 12.69 o 5 7 2 1072.73 1086.64 10.65 o 7 7 2 120.77 134.87 10.12 o 9 7 2 7.45 24.69 11.45 o -10 8 2 9.07 7.04 12.63 o -8 8 2 5.06 15.52 11.04 o -6 8 2 134.36 124.20 12.96 o -4 8 2 4.20 14.95 12.32 o -2 8 2 57.75 67.57 14.98 o 0 8 2 452.01 439.41 24.28 o 2 8 2 3.71 10.20 14.84 o 4 8 2 105.35 108.78 11.58 o 6 8 2 7.97 1.90 10.77 o 8 8 2 55.41 60.93 11.85 o -9 9 2 8.96 13.71 12.51 o -7 9 2 1490.74 1474.59 26.13 o -5 9 2 77.14 78.97 13.94 o -1 9 2 507.43 528.29 26.20 o 1 9 2 759.41 791.52 18.50 o 3 9 2 216.63 218.95 16.44 o 5 9 2 25.92 45.74 14.69 o 7 9 2 1704.61 1722.78 20.90 o -8 10 2 261.10 254.29 25.37 o -6 10 2 508.09 521.47 19.07 o 2 10 2 115.69 105.69 19.43 o 4 10 2 5211.96 5101.31 33.76 o 6 10 2 594.50 639.11 18.94 o -7 11 2 3681.08 3632.86 26.44 o 3 11 2 1527.88 1551.27 24.98 o 5 11 2 191.61 232.51 21.48 o -13 1 3 93.33 109.70 11.24 o -11 1 3 81.26 116.02 16.48 o -9 1 3 178.93 173.84 14.08 o -7 1 3 162.20 207.43 20.85 o -5 1 3 2226.16 2313.27 106.97 o -3 1 3 1782.76 1843.23 73.15 o -1 1 3 517.43 541.58 16.73 o 1 1 3 1113.02 1093.54 12.50 o 3 1 3 575.57 560.94 12.09 o 5 1 3 179.25 192.17 8.66 o 7 1 3 12.38 22.24 15.33 o 9 1 3 1186.86 1158.21 18.26 o 11 1 3 108.00 135.97 21.01 o -14 2 3 4.85 12.82 17.16 o -12 2 3 4324.69 4193.55 34.89 o -10 2 3 138.11 142.97 15.05 o -8 2 3 5708.84 5793.55 47.35 o -6 2 3 519.15 481.80 39.62 o -4 2 3 1182.77 1090.99 26.82 o -2 2 3 18374.96 19375.78 37.22 o 0 2 3 287.65 246.01 10.95 o 2 2 3 7360.80 7169.95 67.07 o 4 2 3 78.35 121.06 20.56 o 6 2 3 3601.87 3600.86 29.76 o 8 2 3 3115.08 3078.49 38.43 o 10 2 3 1.39 3.59 10.71 o -13 3 3 4.47 2.97 17.49 o -11 3 3 2365.37 2254.18 33.27 o -9 3 3 7682.10 7815.83 57.51 o -7 3 3 832.60 800.15 26.74 o -5 3 3 6554.71 6565.96 45.28 o -3 3 3 2206.77 2200.22 44.27 o -1 3 3 13663.18 14113.63 212.81 o 3 3 3 1.79 24.57 7.88 o 5 3 3 10965.60 11095.16 50.25 o 7 3 3 30.68 22.71 9.98 o 9 3 3 2790.70 2707.96 27.01 o -12 4 3 1354.14 1279.67 26.70 o -10 4 3 42.13 24.50 9.87 o -8 4 3 1462.71 1437.54 35.25 o -6 4 3 424.91 418.73 28.42 o -4 4 3 187.89 207.66 9.31 o -2 4 3 5272.53 5228.33 51.27 o 0 4 3 813.84 765.36 9.59 o 2 4 3 614.91 632.96 28.73 o 4 4 3 537.61 505.87 8.38 o 6 4 3 737.19 763.59 10.06 o 8 4 3 642.73 628.58 9.38 o 10 4 3 271.32 284.74 11.35 o -13 5 3 22.92 25.58 21.13 o -11 5 3 44.46 37.38 14.30 o -9 5 3 3.07 26.95 11.22 o -7 5 3 74.06 85.26 9.10 o -5 5 3 823.43 797.13 18.92 o -3 5 3 562.23 547.36 9.81 o -1 5 3 146.89 134.60 9.46 o 1 5 3 645.93 618.93 9.39 o 3 5 3 221.52 190.32 8.55 o 5 5 3 0.19 13.52 8.79 o 7 5 3 9.97 12.65 9.59 o 9 5 3 534.66 544.75 10.83 o -12 6 3 264.77 258.04 13.29 o -10 6 3 1.83 -9.20 11.70 o -8 6 3 76.00 97.38 9.34 o -6 6 3 46.12 34.77 11.07 o -4 6 3 28.52 39.63 9.75 o -2 6 3 48.81 49.70 11.22 o 0 6 3 124.10 112.59 10.41 o 2 6 3 423.61 427.52 11.00 o 4 6 3 0.82 8.79 8.90 o 6 6 3 6.23 13.57 9.33 o 8 6 3 78.75 82.20 10.22 o -11 7 3 497.14 502.49 11.82 o -9 7 3 1791.84 1695.03 33.19 o -7 7 3 276.29 279.60 11.97 o -5 7 3 5052.15 5093.96 69.29 o -3 7 3 13.98 25.49 10.14 o -1 7 3 3854.54 3893.37 33.91 o 1 7 3 2926.48 2935.92 34.00 o 3 7 3 146.53 157.16 10.02 o 5 7 3 2727.30 2665.34 12.89 o 7 7 3 217.84 210.78 11.24 o -10 8 3 52.37 60.22 11.37 o -8 8 3 2439.50 2392.25 33.40 o -6 8 3 512.98 516.20 13.56 o -4 8 3 662.53 634.41 17.61 o -2 8 3 5716.67 5736.50 28.46 o 0 8 3 2.93 16.02 11.38 o 2 8 3 5223.73 5248.68 25.99 o 4 8 3 5.07 5.78 10.76 o 6 8 3 1554.59 1558.82 17.83 o -9 9 3 2265.94 2181.18 29.06 o -7 9 3 1039.92 1048.86 22.55 o -5 9 3 533.41 528.48 12.87 o -3 9 3 1.24 10.30 13.32 o -1 9 3 2270.63 2135.90 19.21 o 1 9 3 54.56 64.78 15.22 o 3 9 3 590.89 629.89 15.80 o 5 9 3 3115.42 3195.24 24.40 o -8 10 3 168.66 184.37 14.86 o -6 10 3 90.54 97.88 14.41 o -4 10 3 0.02 15.61 17.43 o -2 10 3 954.43 964.90 23.88 o 0 10 3 210.54 214.37 28.90 o 2 10 3 368.19 364.10 18.46 o 4 10 3 176.27 193.03 22.51 o 1 11 3 0.39 -1.61 34.81 o 3 11 3 281.78 287.50 20.99 o -12 0 4 410.69 382.17 13.38 o -10 0 4 1921.03 1916.00 20.97 o -8 0 4 15.44 50.38 18.11 o -6 0 4 15142.38 15148.70 966.20 o -4 0 4 7384.83 7371.14 481.93 o -2 0 4 999.40 1023.82 12.89 o 0 0 4 15491.04 15356.73 329.10 o 2 0 4 1252.43 1256.75 12.59 o 4 0 4 5338.82 5256.67 81.81 o 6 0 4 754.41 733.71 31.24 o 8 0 4 943.72 976.36 39.87 o -13 1 4 1008.27 982.14 43.97 o -11 1 4 537.09 528.51 11.84 o -9 1 4 5.27 13.41 13.14 o -7 1 4 2500.05 2609.69 61.27 o -5 1 4 39.77 86.48 12.28 o -3 1 4 9364.79 10082.00 165.96 o -1 1 4 423.36 438.55 24.97 o 1 1 4 3.98 27.69 8.39 o 3 1 4 5893.33 5828.75 38.35 o 5 1 4 6.69 17.23 7.98 o 7 1 4 921.65 887.46 9.63 o 9 1 4 78.14 75.06 10.10 o -12 2 4 105.98 101.66 11.92 o -10 2 4 111.07 136.08 10.53 o -8 2 4 100.60 107.88 10.56 o -6 2 4 214.62 213.89 15.98 o -4 2 4 0.38 13.14 9.75 o -2 2 4 350.25 328.44 9.66 o 0 2 4 761.38 721.50 23.63 o 2 2 4 1093.75 1040.60 8.34 o 4 2 4 214.26 231.79 12.00 o 6 2 4 143.87 132.68 8.72 o 8 2 4 87.14 110.11 9.74 o -13 3 4 211.03 197.10 13.05 o -11 3 4 7.36 5.11 11.89 o -9 3 4 201.84 197.93 15.12 o -7 3 4 303.33 336.03 8.79 o -5 3 4 9.60 29.98 8.37 o -3 3 4 455.16 428.04 15.92 o -1 3 4 2.19 19.22 8.06 o 1 3 4 193.99 198.77 15.73 o 3 3 4 190.44 182.91 9.45 o 5 3 4 190.41 203.05 15.81 o 7 3 4 287.64 279.29 9.59 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