#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:01:02 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180900 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/40/2104042.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_2104042_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 84.650 _cell_angle_beta 77.715 _cell_angle_gamma 77.750 _cell_length_a 5.2977 _cell_length_b 6.5273 _cell_length_c 6.6039 _exptl_crystal_F_000 218.00 _reflns_d_resolution_high 0.8504 _cod_data_source_file ws5001140sup14.hkl _cod_data_source_block 140 #BEGIN Tags that were not found in dictionaries: _shelx_title ' NaTiSi2O6, 140 K, kleiner Abstand, MODELL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 82.70 _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 0.41 -4.78 9.46 o 3 0 0 1.88 0.63 5.13 o 4 0 0 4058.98 4011.70 50.34 o 5 0 0 3.23 -0.47 5.40 o -5 1 0 140.09 128.95 5.50 o -4 1 0 18.05 16.65 10.41 o -3 1 0 279.77 278.20 11.19 o -2 1 0 2220.68 2364.49 49.26 o -1 1 0 300.86 360.95 9.98 o 1 1 0 422.80 449.39 13.34 o 2 1 0 104.76 86.12 7.00 o 3 1 0 145.00 156.54 7.00 o 4 1 0 147.59 150.53 6.27 o 5 1 0 63.93 59.89 4.95 o 6 1 0 23.63 22.78 6.08 o -5 2 0 1755.87 1768.69 6.44 o -4 2 0 280.13 242.33 6.20 o -3 2 0 1885.21 1884.88 18.57 o -2 2 0 151.01 144.09 5.99 o -1 2 0 3732.63 3571.20 60.10 o 0 2 0 358.35 315.04 11.61 o 2 2 0 7.38 1.82 6.22 o 3 2 0 4814.22 4819.16 27.44 o 4 2 0 108.11 108.41 5.23 o 5 2 0 1409.97 1376.61 13.77 o 6 2 0 77.06 67.15 5.74 o -5 3 0 16.49 12.90 12.71 o -4 3 0 71.52 70.43 5.43 o -3 3 0 13.16 8.23 5.60 o -2 3 0 87.51 94.37 6.04 o -1 3 0 532.04 521.49 7.36 o 0 3 0 447.18 470.64 9.97 o 1 3 0 2507.25 2609.99 16.13 o 2 3 0 255.15 308.63 19.64 o 3 3 0 587.70 581.36 8.68 o 4 3 0 126.05 128.67 5.62 o 5 3 0 16.62 10.38 9.47 o -4 4 0 1237.02 1262.40 8.30 o -3 4 0 139.09 129.00 5.52 o -2 4 0 582.48 597.99 6.61 o -1 4 0 7.46 13.74 6.74 o 0 4 0 2243.61 2290.78 28.13 o 1 4 0 90.41 91.81 11.30 o 2 4 0 372.95 393.03 20.72 o 3 4 0 86.90 81.10 6.32 o 4 4 0 702.79 702.56 8.56 o 5 4 0 85.01 101.13 8.79 o -3 5 0 2.73 -2.47 5.55 o -2 5 0 11.79 9.05 6.06 o -1 5 0 191.48 205.45 10.17 o 0 5 0 6.26 4.92 7.66 o 1 5 0 144.38 149.28 11.12 o 2 5 0 28.85 40.23 7.01 o 3 5 0 233.30 221.95 6.63 o 4 5 0 118.04 129.71 6.17 o 5 5 0 122.37 120.82 10.50 o -2 6 0 36.45 39.45 6.59 o -1 6 0 7.40 10.33 6.73 o 0 6 0 86.37 82.59 7.26 o 1 6 0 6.10 0.79 11.11 o 2 6 0 1635.67 1617.87 20.78 o 3 6 0 32.73 36.03 6.72 o 4 6 0 514.69 545.88 13.15 o -1 7 0 128.35 128.54 7.18 o 0 7 0 880.20 916.43 9.51 o 1 7 0 82.61 90.27 12.81 o 2 7 0 369.17 368.71 8.48 o 3 7 0 82.28 76.70 7.61 o -3 -7 1 167.80 164.28 6.91 o -2 -7 1 47.62 45.47 6.98 o -1 -7 1 291.65 293.36 10.44 o 0 -7 1 66.28 57.75 7.05 o 1 -7 1 807.05 792.71 36.00 o -4 -6 1 12.70 17.92 6.32 o -3 -6 1 1422.62 1430.52 21.60 o -2 -6 1 184.05 180.21 6.24 o -1 -6 1 2061.11 2177.48 133.63 o 0 -6 1 546.33 561.71 11.06 o 1 -6 1 1072.45 1079.14 7.25 o 2 -6 1 281.36 289.50 6.54 o -5 -5 1 15.04 14.17 7.73 o -4 -5 1 997.38 1040.62 64.17 o -3 -5 1 14.60 12.73 6.35 o -2 -5 1 61.30 78.26 6.34 o -1 -5 1 14.78 20.64 6.73 o 0 -5 1 294.86 323.29 12.61 o 1 -5 1 4.81 8.33 6.34 o 2 -5 1 137.22 138.74 5.56 o 3 -5 1 11.44 13.13 5.58 o -5 -4 1 121.77 119.78 10.17 o -4 -4 1 1535.69 1709.99 151.80 o -3 -4 1 122.66 129.27 6.04 o -2 -4 1 3764.34 3727.32 100.35 o -1 -4 1 83.91 92.63 6.49 o 0 -4 1 1582.24 1533.53 8.07 o 1 -4 1 182.39 181.77 6.27 o 2 -4 1 4105.70 4087.18 19.00 o 3 -4 1 42.29 38.49 5.43 o 4 -4 1 1243.54 1278.05 6.56 o -5 -3 1 282.63 269.91 7.98 o -4 -3 1 232.01 185.52 7.82 o -3 -3 1 1387.20 1487.71 113.51 o -2 -3 1 14.15 22.47 6.07 o -1 -3 1 1133.99 1224.28 42.12 o 0 -3 1 75.60 86.13 6.68 o 1 -3 1 438.10 449.56 7.44 o 2 -3 1 28.35 35.49 6.48 o 3 -3 1 195.29 204.98 5.77 o 4 -3 1 147.37 153.50 5.56 o 5 -3 1 574.75 595.77 5.75 o -5 -2 1 2239.32 2262.23 9.76 o -4 -2 1 13.81 31.35 7.85 o -3 -2 1 3413.14 3401.35 10.88 o -2 -2 1 185.58 203.86 24.61 o -1 -2 1 1882.92 1859.98 13.24 o 0 -2 1 51.60 53.23 7.78 o 1 -2 1 28.42 -3.69 6.87 o 2 -2 1 335.91 358.09 6.23 o 3 -2 1 255.27 260.56 12.83 o 4 -2 1 47.41 55.68 9.20 o 5 -2 1 447.49 452.71 5.82 o -5 -1 1 56.60 62.24 4.99 o -4 -1 1 199.11 217.92 10.43 o -3 -1 1 86.90 68.28 5.12 o -2 -1 1 361.19 401.53 8.38 o -1 -1 1 118.24 171.49 13.37 o 0 -1 1 1131.24 1127.91 15.37 o 1 -1 1 128.36 145.82 9.46 o 2 -1 1 340.99 391.64 6.37 o 3 -1 1 70.32 60.80 5.65 o 4 -1 1 229.59 249.05 5.02 o 5 -1 1 44.36 40.70 5.43 o -5 0 1 178.77 162.37 9.48 o -4 0 1 15.35 28.31 5.50 o -3 0 1 339.81 323.53 5.11 o -2 0 1 2120.56 2200.55 35.34 o -1 0 1 331.29 353.99 8.89 o 1 0 1 401.58 450.27 14.75 o 2 0 1 127.26 108.06 7.09 o 3 0 1 118.71 118.59 5.45 o 4 0 1 109.66 119.29 5.61 o 5 0 1 43.65 37.85 5.64 o 6 0 1 25.61 38.50 6.07 o -5 1 1 8.39 1.14 17.79 o -4 1 1 353.07 351.41 5.05 o -3 1 1 2.05 10.36 5.43 o -2 1 1 1725.45 1787.49 48.58 o -1 1 1 1.70 -8.60 8.60 o 0 1 1 37.00 41.62 13.68 o 1 1 1 0.42 38.06 11.92 o 2 1 1 107.43 154.61 8.18 o 3 1 1 6.87 9.53 5.69 o 4 1 1 282.60 309.36 15.36 o 5 1 1 9.49 1.44 5.30 o 6 1 1 139.31 143.62 5.36 o -5 2 1 10.15 0.29 8.66 o -4 2 1 1645.53 1623.98 13.73 o -3 2 1 177.30 176.73 5.69 o -2 2 1 948.04 922.67 12.06 o -1 2 1 620.86 639.89 8.03 o 1 2 1 623.34 624.45 14.04 o 2 2 1 59.60 27.62 6.99 o 3 2 1 446.45 461.87 6.19 o 4 2 1 2298.84 2317.33 32.82 o 5 2 1 237.08 233.49 5.55 o 6 2 1 707.05 687.72 29.12 o -4 3 1 73.91 78.78 6.57 o -3 3 1 22.73 31.66 11.10 o -2 3 1 1028.89 1052.42 7.09 o -1 3 1 650.10 659.09 7.91 o 0 3 1 4.52 5.98 10.47 o 1 3 1 1471.45 1526.07 38.03 o 2 3 1 466.89 514.65 12.02 o 3 3 1 307.30 301.17 9.02 o 4 3 1 9.67 10.15 5.53 o 5 3 1 104.49 98.87 5.74 o 6 3 1 19.71 13.71 5.83 o -4 4 1 66.13 59.66 5.96 o -3 4 1 3047.01 3044.28 28.50 o -2 4 1 11.77 25.20 6.32 o -1 4 1 6701.17 6912.44 18.99 o 0 4 1 63.79 55.59 9.31 o 2 4 1 81.66 84.29 8.65 o 3 4 1 1640.78 1666.66 12.22 o 4 4 1 10.85 17.15 8.62 o 5 4 1 761.51 790.99 8.80 o -3 5 1 233.36 233.03 13.37 o -2 5 1 183.79 190.29 6.49 o -1 5 1 147.51 154.94 7.59 o 0 5 1 5.82 7.70 9.27 o 2 5 1 390.90 423.07 10.09 o 3 5 1 118.09 133.35 8.97 o 4 5 1 15.50 16.98 5.99 o 5 5 1 15.71 18.28 9.02 o -2 6 1 1014.81 1031.58 7.94 o -1 6 1 9.54 8.29 7.46 o 0 6 1 3853.46 3972.48 15.63 o 2 6 1 2326.10 2391.18 25.34 o 3 6 1 32.14 25.50 8.26 o 4 6 1 2432.01 2590.41 80.66 o -1 7 1 4.97 1.92 9.08 o 3 7 1 23.77 36.42 10.73 o -2 -7 2 27.44 19.15 10.31 o -1 -7 2 1001.68 1079.05 75.99 o 0 -7 2 23.86 22.21 6.54 o -3 -6 2 172.99 179.50 6.04 o -2 -6 2 7.01 14.65 8.81 o -1 -6 2 186.81 196.74 12.74 o 0 -6 2 254.19 251.42 6.40 o 1 -6 2 165.03 166.37 6.02 o 2 -6 2 52.49 51.52 9.22 o -4 -5 2 72.00 84.66 14.38 o -3 -5 2 27.72 26.19 5.73 o -2 -5 2 232.54 221.35 8.21 o -1 -5 2 19.45 27.30 5.94 o 0 -5 2 4.65 12.79 5.95 o 1 -5 2 44.18 45.48 6.23 o 2 -5 2 621.71 605.92 6.28 o 3 -5 2 30.24 41.99 7.92 o -5 -4 2 123.47 129.30 7.08 o -4 -4 2 239.54 247.36 28.80 o -3 -4 2 36.08 33.35 5.46 o -2 -4 2 1116.19 1148.19 9.57 o -1 -4 2 126.28 136.32 8.93 o 0 -4 2 54.27 47.78 5.81 o 1 -4 2 16.46 11.62 5.77 o 2 -4 2 25.63 39.59 5.77 o 3 -4 2 93.80 95.15 5.54 o 4 -4 2 2.53 10.03 5.59 o -5 -3 2 21.79 20.67 6.72 o -4 -3 2 147.34 164.93 7.74 o -3 -3 2 44.70 60.11 6.52 o -2 -3 2 250.35 252.56 8.50 o -1 -3 2 194.35 205.94 6.26 o 0 -3 2 2704.37 2620.40 22.26 o 1 -3 2 46.62 40.45 5.82 o 2 -3 2 856.07 873.29 17.49 o 3 -3 2 190.39 202.39 9.08 o 4 -3 2 876.70 876.87 5.72 o 5 -3 2 107.52 112.32 6.56 o -5 -2 2 58.32 71.10 6.77 o -4 -2 2 263.70 263.94 7.88 o -3 -2 2 235.40 249.36 12.89 o -2 -2 2 1869.36 1962.28 193.01 o -1 -2 2 1538.54 1594.61 53.37 o 1 -2 2 1480.99 1472.63 7.64 o 2 -2 2 1729.64 1748.05 32.70 o 3 -2 2 194.96 195.19 5.64 o 4 -2 2 201.24 196.22 9.62 o 5 -2 2 41.77 51.32 5.55 o -5 -1 2 425.48 408.22 8.24 o -4 -1 2 63.11 63.17 7.63 o -3 -1 2 249.53 223.16 7.88 o -2 -1 2 307.38 335.63 42.31 o -1 -1 2 31.19 1.93 9.54 o 0 -1 2 49.21 38.53 7.20 o 1 -1 2 2012.89 1815.80 8.55 o 2 -1 2 209.92 218.76 8.53 o 3 -1 2 3632.32 3595.04 25.22 o 4 -1 2 17.79 13.89 5.66 o 5 -1 2 2370.18 2416.03 20.16 o -5 0 2 1874.00 1852.73 6.13 o -4 0 2 302.48 279.60 5.18 o -3 0 2 1957.38 1888.73 9.77 o -2 0 2 159.00 134.77 8.38 o -1 0 2 3794.93 3691.23 322.73 o 0 0 2 363.48 322.45 9.15 o 2 0 2 8.45 -4.63 6.45 o 3 0 2 4609.99 4573.49 17.13 o 4 0 2 84.17 81.05 6.69 o 5 0 2 1308.32 1303.87 24.31 o 6 0 2 102.08 93.86 5.73 o -5 1 2 9.31 7.57 7.56 o -4 1 2 1557.32 1526.24 13.25 o -3 1 2 150.95 136.27 5.23 o -2 1 2 894.44 843.94 6.39 o -1 1 2 614.24 595.17 10.04 o 0 1 2 3283.13 3293.62 205.94 o 1 1 2 677.26 652.99 14.69 o 2 1 2 84.59 58.00 6.50 o 3 1 2 525.24 528.68 7.26 o 4 1 2 2521.40 2627.97 73.98 o 5 1 2 302.69 300.96 5.21 o 6 1 2 815.16 814.37 17.53 o -4 2 2 1406.46 1426.57 11.51 o -3 2 2 3.43 2.51 5.49 o -2 2 2 2973.71 2935.84 8.25 o -1 2 2 0.45 4.00 9.31 o 1 2 2 0.43 -3.88 10.10 o 2 2 2 2878.85 2798.48 22.04 o 3 2 2 4.71 7.69 5.96 o 4 2 2 1963.71 1983.06 7.80 o 5 2 2 12.14 10.12 5.52 o 6 2 2 1702.43 1688.05 18.47 o -4 3 2 13.23 13.25 5.48 o -3 3 2 43.90 31.87 5.61 o -2 3 2 368.36 386.22 10.67 o -1 3 2 305.41 310.40 7.23 o 0 3 2 480.92 546.79 33.32 o 2 3 2 41.07 33.76 8.51 o 3 3 2 634.02 659.42 9.61 o 4 3 2 41.02 45.94 5.88 o 5 3 2 536.25 548.86 6.59 o 6 3 2 28.08 20.85 6.06 o -3 4 2 969.42 990.86 7.30 o -2 4 2 141.93 135.90 7.89 o -1 4 2 1361.53 1331.59 9.11 o 2 4 2 335.17 362.50 15.54 o 3 4 2 190.72 190.85 8.59 o 4 4 2 51.42 37.70 6.34 o 5 4 2 225.67 234.06 6.30 o -3 5 2 8.61 11.18 6.65 o -2 5 2 57.03 54.36 6.73 o -1 5 2 72.38 64.45 7.92 o 3 5 2 251.24 270.11 13.00 o 4 5 2 94.19 107.72 10.42 o 5 5 2 25.93 21.74 9.00 o -2 6 2 3.79 6.38 10.39 o -1 6 2 100.47 115.78 13.13 o 4 6 2 54.42 64.26 8.31 o -2 -6 3 89.57 81.92 9.21 o -1 -6 3 22.90 19.75 5.91 o 0 -6 3 499.30 463.88 6.36 o 1 -6 3 9.04 9.69 6.33 o 2 -6 3 56.55 43.75 6.77 o -3 -5 3 1599.68 1536.31 100.27 o -2 -5 3 9.70 23.51 7.78 o -1 -5 3 2600.12 2646.97 120.38 o 0 -5 3 23.88 14.38 5.42 o 1 -5 3 1373.84 1366.04 22.26 o 2 -5 3 4.49 9.83 5.55 o 3 -5 3 1531.17 1533.50 21.01 o -4 -4 3 124.11 144.01 25.38 o -3 -4 3 1033.03 1044.27 71.45 o -2 -4 3 165.72 169.55 8.20 o -1 -4 3 991.35 1064.67 49.79 o 0 -4 3 193.43 191.47 5.91 o 1 -4 3 1394.40 1386.63 14.63 o 2 -4 3 11.61 -5.38 5.52 o 3 -4 3 783.41 787.48 20.21 o 4 -4 3 69.25 80.18 18.38 o -4 -3 3 486.56 515.50 46.87 o -3 -3 3 49.86 44.66 11.27 o -2 -3 3 4440.90 4344.58 11.61 o -1 -3 3 40.42 51.76 10.80 o 0 -3 3 3801.54 3660.39 17.98 o 1 -3 3 46.02 53.64 5.83 o 2 -3 3 4503.10 4374.41 20.87 o 3 -3 3 66.47 60.52 10.26 o 4 -3 3 532.16 550.53 13.01 o -5 -2 3 88.67 93.73 5.74 o -4 -2 3 816.32 893.18 111.06 o -3 -2 3 179.97 189.72 32.70 o -2 -2 3 792.54 818.48 58.57 o -1 -2 3 49.75 58.74 5.80 o 0 -2 3 2542.47 2484.27 16.10 o 1 -2 3 230.36 228.29 5.69 o 2 -2 3 212.06 191.85 5.51 o 3 -2 3 62.12 56.76 14.54 o 4 -2 3 122.15 115.39 11.77 o 5 -2 3 30.91 35.14 14.66 o -5 -1 3 504.55 477.26 7.46 o -4 -1 3 114.87 113.34 9.85 o -3 -1 3 154.71 178.06 17.78 o -2 -1 3 21.58 18.27 5.60 o -1 -1 3 422.45 453.52 20.03 o 0 -1 3 74.44 82.78 6.75 o 1 -1 3 1176.63 1162.05 10.63 o 2 -1 3 18.81 15.45 5.84 o 3 -1 3 1431.71 1403.52 19.09 o 4 -1 3 194.72 199.26 5.28 o 5 -1 3 317.23 325.04 7.34 o -5 0 3 19.15 4.98 7.03 o -4 0 3 53.89 46.68 7.58 o -3 0 3 12.51 31.11 7.74 o -2 0 3 105.21 115.67 13.05 o -1 0 3 502.56 542.88 9.19 o 0 0 3 457.15 499.69 21.34 o 1 0 3 2541.85 2571.83 100.34 o 2 0 3 232.12 253.13 21.16 o 3 0 3 625.37 616.79 5.84 o 4 0 3 155.08 154.66 5.78 o 5 0 3 11.61 21.67 12.94 o -4 1 3 58.30 72.46 7.74 o -3 1 3 30.65 44.96 7.69 o -2 1 3 986.98 984.40 9.14 o -1 1 3 668.75 686.82 44.99 o 0 1 3 4.15 5.90 6.50 o 1 1 3 1458.06 1434.07 21.25 o 2 1 3 512.02 533.84 6.61 o 3 1 3 278.50 262.21 6.00 o 4 1 3 9.55 12.18 5.62 o 5 1 3 82.64 98.87 5.48 o 6 1 3 28.97 26.08 5.69 o -4 2 3 10.79 -1.10 7.86 o -3 2 3 57.40 43.88 7.64 o -2 2 3 396.78 406.64 8.46 o -1 2 3 327.13 357.40 27.08 o 0 2 3 461.37 493.45 11.39 o 1 2 3 543.74 558.73 9.33 o 2 2 3 28.14 25.61 7.12 o 3 2 3 545.62 566.06 8.32 o 4 2 3 28.83 31.74 5.98 o 5 2 3 453.25 466.38 19.25 o 6 2 3 22.61 18.77 5.68 o -4 3 3 206.50 191.30 8.25 o -3 3 3 2.84 9.68 7.55 o -2 3 3 75.57 90.89 7.95 o -1 3 3 0.00 -1.56 10.61 o 0 3 3 2795.22 2843.63 17.32 o 1 3 3 3.20 3.14 13.82 o 2 3 3 2912.91 2833.95 27.10 o 3 3 3 8.74 2.97 6.95 o 4 3 3 3954.01 3936.49 56.90 o 5 3 3 12.75 5.77 12.08 o 6 3 3 439.23 439.32 6.08 o -3 4 3 6.46 11.34 8.90 o -2 4 3 1449.78 1437.57 11.27 o -1 4 3 1.19 17.32 10.41 o 0 4 3 1030.53 1017.22 13.01 o 3 4 3 57.86 72.83 8.03 o 4 4 3 641.80 640.17 27.13 o 5 4 3 35.61 39.81 6.24 o -2 5 3 283.05 289.51 10.18 o -1 5 3 922.04 1049.01 75.22 o 3 5 3 1543.30 1566.88 20.04 o 4 5 3 38.32 42.21 11.27 o 5 5 3 1485.08 1490.52 42.22 o -1 6 3 679.33 718.25 49.27 o 4 6 3 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