#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/40/2104039.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_2104039_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 84.737 _cell_angle_beta 77.700 _cell_angle_gamma 77.740 _cell_length_a 5.2989 _cell_length_b 6.5440 _cell_length_c 6.5960 _exptl_crystal_F_000 218.00 _reflns_d_resolution_high 0.8008 _[local]_cod_data_source_file ws5001170sup11.hkl _[local]_cod_data_source_block 170 #BEGIN Tags that were not found in dictionaries: _shelx_title ' NaTiSi2O6, 170 K, 60 mm Abstand, MODELL' _shelx_refln_list_code 4 _shelx_F_calc_maximum 82.47 _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 0.19 -9.52 9.52 o 3 0 0 1.59 -7.38 10.25 o 4 0 0 4053.97 3852.72 23.04 o 5 0 0 2.38 11.02 5.03 o 6 0 0 730.64 700.23 22.48 o -6 1 0 185.90 191.67 21.24 o -5 1 0 140.06 124.58 9.52 o -4 1 0 13.09 13.10 5.20 o -3 1 0 278.91 281.50 5.49 o -2 1 0 2212.38 2342.23 14.21 o -1 1 0 303.08 368.51 10.83 o 1 1 0 429.15 443.21 11.85 o 2 1 0 100.59 86.72 7.98 o 3 1 0 149.07 142.25 5.83 o 4 1 0 141.43 151.57 16.96 o 5 1 0 63.74 65.89 6.50 o 6 1 0 20.90 6.63 14.68 o -5 2 0 1774.74 1775.21 6.85 o -4 2 0 278.37 266.81 5.61 o -3 2 0 1895.63 1876.82 25.51 o -2 2 0 155.71 153.58 6.05 o -1 2 0 3743.57 3588.94 84.36 o 0 2 0 361.95 314.58 11.66 o 2 2 0 6.69 -2.40 6.59 o 3 2 0 4790.81 4671.81 92.35 o 4 2 0 107.33 110.03 5.68 o 5 2 0 1397.24 1390.50 6.06 o 6 2 0 78.62 88.15 5.78 o -5 3 0 12.79 1.20 5.82 o -4 3 0 67.60 62.72 5.51 o -3 3 0 8.05 21.97 5.65 o -2 3 0 89.26 97.11 6.12 o -1 3 0 518.22 530.11 7.44 o 0 3 0 432.44 460.64 9.27 o 1 3 0 2492.00 2608.75 16.34 o 2 3 0 265.95 315.78 29.49 o 3 3 0 584.33 594.83 9.62 o 4 3 0 120.80 128.49 11.57 o 5 3 0 15.94 29.22 5.40 o 6 3 0 90.81 76.59 8.36 o -4 4 0 1253.17 1264.71 6.88 o -3 4 0 146.16 146.39 5.88 o -2 4 0 591.57 626.29 7.02 o -1 4 0 5.58 11.79 6.53 o 0 4 0 2263.00 2295.39 48.25 o 1 4 0 85.67 86.09 11.39 o 2 4 0 372.06 399.68 15.86 o 3 4 0 74.57 77.56 6.42 o 4 4 0 693.99 699.42 9.48 o 5 4 0 74.80 87.52 8.84 o 6 4 0 97.51 77.64 8.57 o -4 5 0 22.25 17.22 5.99 o -3 5 0 2.80 9.79 5.70 o -2 5 0 10.33 -1.22 6.14 o -1 5 0 191.35 195.72 6.92 o 0 5 0 7.26 3.24 7.74 o 1 5 0 140.86 141.90 11.32 o 2 5 0 26.35 36.54 7.38 o 3 5 0 226.04 220.68 6.70 o 4 5 0 117.23 122.58 6.25 o 5 5 0 119.12 120.31 27.01 o -3 6 0 2.71 0.34 6.53 o -2 6 0 33.09 33.57 6.66 o -1 6 0 9.20 6.05 8.54 o 0 6 0 84.02 90.60 7.56 o 1 6 0 4.41 1.18 11.30 o 2 6 0 1649.82 1638.10 12.75 o 3 6 0 28.80 31.80 7.04 o 4 6 0 523.98 542.00 17.80 o 5 6 0 25.65 9.25 9.39 o -2 7 0 35.53 41.41 7.57 o -1 7 0 125.70 140.75 7.84 o 0 7 0 876.19 913.07 23.37 o 1 7 0 79.95 91.91 12.97 o 2 7 0 370.97 355.98 8.57 o 3 7 0 82.25 86.76 7.70 o 4 7 0 485.80 466.37 8.17 o 1 8 0 720.55 685.78 16.25 o 2 8 0 5.29 6.77 10.68 o -3 -7 1 154.48 161.70 6.99 o -2 -7 1 43.45 44.55 8.57 o -1 -7 1 275.52 274.34 10.50 o 0 -7 1 72.54 61.69 9.48 o 1 -7 1 784.05 804.27 7.72 o 2 -7 1 3.91 0.44 7.16 o -4 -6 1 12.05 4.03 6.02 o -3 -6 1 1418.01 1423.26 17.70 o -2 -6 1 190.78 177.72 8.95 o -1 -6 1 2059.61 2137.19 128.25 o 0 -6 1 562.37 566.62 7.11 o 1 -6 1 1077.61 1051.87 7.99 o 2 -6 1 284.54 295.39 6.65 o 3 -6 1 758.35 759.75 14.31 o -5 -5 1 12.57 18.38 5.88 o -4 -5 1 983.27 1024.80 65.72 o -3 -5 1 15.53 15.08 6.10 o -2 -5 1 59.08 82.77 6.42 o -1 -5 1 13.43 24.48 6.84 o 0 -5 1 288.60 309.22 12.24 o 1 -5 1 2.09 1.17 6.40 o 2 -5 1 134.49 133.54 5.91 o 3 -5 1 6.03 14.58 5.71 o 4 -5 1 1266.70 1282.75 21.93 o -5 -4 1 127.70 117.64 5.80 o -4 -4 1 1548.94 1685.40 118.25 o -3 -4 1 127.16 141.85 10.80 o -2 -4 1 3766.09 3755.09 88.55 o -1 -4 1 89.29 98.53 6.57 o 0 -4 1 1582.91 1549.83 9.40 o 1 -4 1 192.13 199.27 6.72 o 2 -4 1 4101.07 4120.00 13.76 o 3 -4 1 45.68 35.00 6.37 o 4 -4 1 1255.45 1287.66 6.66 o -6 -3 1 29.45 47.42 8.54 o -5 -3 1 279.48 278.84 8.11 o -4 -3 1 232.88 218.09 6.95 o -3 -3 1 1380.49 1466.56 112.45 o -2 -3 1 12.47 13.79 8.76 o -1 -3 1 1126.58 1223.07 50.81 o 0 -3 1 78.39 84.94 6.78 o 1 -3 1 434.49 445.78 6.50 o 2 -3 1 22.71 39.77 6.21 o 3 -3 1 195.32 203.05 5.42 o 4 -3 1 135.21 136.59 5.20 o 5 -3 1 582.31 581.38 15.95 o -6 -2 1 13.64 9.16 8.43 o -5 -2 1 2254.51 2247.89 9.86 o -4 -2 1 10.68 23.25 7.91 o -3 -2 1 3431.35 3410.45 10.99 o -2 -2 1 177.90 189.27 12.77 o -1 -2 1 1890.27 1837.97 13.34 o 0 -2 1 53.03 55.12 7.85 o 1 -2 1 27.31 6.54 9.25 o 2 -2 1 335.95 356.93 7.48 o 3 -2 1 254.22 260.24 8.81 o 4 -2 1 48.64 45.64 12.86 o 5 -2 1 442.11 432.03 17.96 o -6 -1 1 25.22 25.80 8.99 o -5 -1 1 55.15 49.69 5.05 o -4 -1 1 194.95 197.37 5.72 o -3 -1 1 86.01 72.97 4.84 o -2 -1 1 363.09 409.33 9.50 o -1 -1 1 119.74 142.69 11.63 o 0 -1 1 1128.77 1114.35 14.74 o 1 -1 1 127.55 132.91 9.50 o 2 -1 1 343.12 401.59 6.83 o 3 -1 1 72.51 60.65 5.69 o 4 -1 1 223.88 230.30 5.09 o 5 -1 1 46.19 49.41 5.50 o 6 -1 1 35.80 33.05 5.43 o -6 0 1 151.27 165.08 6.01 o -5 0 1 172.91 160.54 5.58 o -4 0 1 10.93 20.63 5.53 o -3 0 1 326.93 313.83 5.15 o -2 0 1 2136.71 2194.92 29.68 o -1 0 1 326.66 361.81 8.91 o 1 0 1 410.06 460.83 10.96 o 2 0 1 117.95 110.48 6.62 o 3 0 1 125.35 119.05 5.93 o 4 0 1 109.09 120.78 12.87 o 5 0 1 45.46 54.94 5.46 o 6 0 1 22.21 29.59 5.72 o -5 1 1 9.73 7.60 5.08 o -4 1 1 353.19 345.33 6.97 o -3 1 1 2.77 4.17 5.50 o -2 1 1 1708.01 1735.25 7.79 o -1 1 1 1.97 -7.99 7.99 o 0 1 1 37.37 43.30 13.78 o 1 1 1 0.63 38.27 11.49 o 3 1 1 7.70 1.90 5.76 o 4 1 1 277.30 289.38 8.88 o 5 1 1 11.32 10.46 5.86 o 6 1 1 147.24 157.61 6.60 o -5 2 1 7.81 4.66 5.23 o -4 2 1 1616.11 1625.35 6.60 o -3 2 1 171.29 171.68 5.74 o -2 2 1 946.97 929.21 8.36 o -1 2 1 613.90 635.68 8.11 o 1 2 1 619.68 626.11 17.49 o 2 2 1 61.31 24.59 7.07 o 3 2 1 442.62 452.07 15.35 o 4 2 1 2326.38 2387.34 33.44 o 5 2 1 233.34 225.62 6.91 o 6 2 1 726.70 738.79 23.58 o -5 3 1 6.44 17.15 5.88 o -4 3 1 76.05 76.95 7.79 o -3 3 1 21.83 19.87 5.87 o -2 3 1 1029.15 1057.41 7.05 o -1 3 1 653.56 661.53 7.69 o 0 3 1 4.90 6.93 10.33 o 1 3 1 1477.04 1534.31 31.91 o 2 3 1 467.93 516.06 12.15 o 3 3 1 307.93 302.78 6.62 o 4 3 1 9.13 11.64 5.59 o 5 3 1 105.99 99.05 5.81 o 6 3 1 19.03 26.68 5.70 o -4 4 1 63.68 62.40 5.72 o -3 4 1 3019.86 3004.37 8.24 o -2 4 1 9.25 20.84 6.40 o -1 4 1 6699.76 6867.08 40.66 o 0 4 1 59.05 50.70 9.62 o 2 4 1 77.88 81.14 8.76 o 3 4 1 1654.59 1679.72 12.37 o 4 4 1 9.24 6.62 8.75 o 5 4 1 774.45 817.14 8.95 o 6 4 1 44.60 35.36 8.49 o -4 5 1 79.09 74.93 6.89 o -3 5 1 230.31 226.11 6.53 o -2 5 1 184.07 187.16 10.03 o -1 5 1 148.94 148.91 7.65 o 0 5 1 3.62 7.14 9.38 o 2 5 1 400.45 430.12 10.23 o 3 5 1 116.11 119.19 7.35 o 4 5 1 14.85 18.54 7.15 o 5 5 1 17.23 20.03 9.06 o -3 6 1 4.61 5.97 10.04 o -2 6 1 1014.64 1018.23 15.52 o -1 6 1 7.84 15.83 11.77 o 0 6 1 3845.75 3924.96 15.66 o 2 6 1 2319.63 2366.05 15.61 o 3 6 1 34.20 30.40 8.39 o 4 6 1 2414.60 2536.37 72.70 o 5 6 1 14.24 18.03 6.98 o -2 7 1 186.41 174.75 8.53 o -1 7 1 6.77 -1.49 9.17 o 3 7 1 28.78 32.83 10.67 o 4 7 1 107.12 112.32 8.64 o -3 -7 2 147.88 146.78 10.12 o -2 -7 2 27.17 23.03 10.41 o -1 -7 2 1024.47 1069.51 69.26 o 0 -7 2 28.86 35.94 6.88 o 1 -7 2 1062.23 1042.36 21.89 o -4 -6 2 89.49 95.03 12.15 o -3 -6 2 171.72 161.24 11.45 o -2 -6 2 7.31 3.69 9.00 o -1 -6 2 186.53 205.92 14.83 o 0 -6 2 238.62 241.73 7.47 o 1 -6 2 163.97 167.52 6.09 o 2 -6 2 46.80 40.27 7.40 o 3 -6 2 2.63 3.38 6.08 o -5 -5 2 16.74 14.13 13.58 o -4 -5 2 77.36 83.15 7.10 o -3 -5 2 18.84 18.98 5.79 o -2 -5 2 237.29 234.17 8.34 o -1 -5 2 15.63 25.15 11.26 o 0 -5 2 2.28 20.22 9.69 o 1 -5 2 43.78 56.60 12.17 o 2 -5 2 624.08 602.52 6.37 o 3 -5 2 31.72 35.91 11.49 o 4 -5 2 141.07 158.98 7.34 o -5 -4 2 115.52 118.48 7.51 o -4 -4 2 226.05 222.59 24.73 o -3 -4 2 34.59 31.54 8.32 o -2 -4 2 1101.75 1147.89 9.70 o -1 -4 2 130.03 133.82 8.86 o 0 -4 2 51.24 54.79 5.90 o 1 -4 2 19.80 25.94 10.65 o 2 -4 2 24.48 43.52 6.45 o 3 -4 2 102.50 95.32 6.01 o 4 -4 2 1.21 3.63 5.63 o -5 -3 2 22.28 29.74 5.28 o -4 -3 2 136.84 136.06 6.88 o -3 -3 2 44.03 53.41 16.57 o -2 -3 2 240.35 248.09 8.61 o -1 -3 2 190.70 198.38 6.34 o 0 -3 2 2693.39 2628.00 22.25 o 1 -3 2 42.28 32.68 5.90 o 2 -3 2 851.24 878.49 6.67 o 3 -3 2 185.35 187.18 11.22 o 4 -3 2 879.46 890.98 13.69 o 5 -3 2 103.42 94.44 5.88 o -5 -2 2 55.38 60.74 6.87 o -4 -2 2 257.45 252.41 7.89 o -3 -2 2 232.92 250.07 21.00 o -2 -2 2 1865.30 1931.71 177.93 o -1 -2 2 1546.75 1615.56 42.61 o 1 -2 2 1491.34 1505.20 7.79 o 2 -2 2 1749.40 1761.94 7.37 o 3 -2 2 197.36 190.48 9.78 o 4 -2 2 206.08 208.39 5.66 o 5 -2 2 41.71 43.39 9.45 o -5 -1 2 422.89 413.61 8.29 o -4 -1 2 62.06 49.68 7.69 o -3 -1 2 245.43 200.96 7.95 o -2 -1 2 309.20 358.79 45.31 o -1 -1 2 29.32 -3.22 8.26 o 0 -1 2 50.60 36.98 7.29 o 1 -1 2 2002.60 1821.55 8.65 o 2 -1 2 195.25 200.29 6.06 o 3 -1 2 3608.69 3581.70 8.15 o 4 -1 2 13.50 19.95 5.71 o 5 -1 2 2355.13 2397.07 30.75 o 6 -1 2 19.29 12.22 5.88 o -5 0 2 1879.01 1869.31 8.24 o -4 0 2 295.34 288.43 5.25 o -3 0 2 1961.05 1886.98 9.87 o -2 0 2 162.01 132.54 8.45 o -1 0 2 3803.97 3760.94 262.49 o 0 0 2 368.71 314.24 9.25 o 2 0 2 7.38 -2.38 11.05 o 3 0 2 4641.71 4626.00 86.60 o 4 0 2 86.66 87.09 6.93 o 5 0 2 1316.81 1331.16 11.50 o 6 0 2 100.40 89.00 8.19 o -5 1 2 7.13 -5.70 5.70 o -4 1 2 1543.42 1518.24 6.21 o -3 1 2 150.64 150.95 5.28 o -2 1 2 897.95 868.73 6.45 o -1 1 2 611.24 594.76 10.16 o 0 1 2 3275.04 3306.90 207.13 o 1 1 2 660.62 640.41 9.81 o 2 1 2 83.93 52.01 7.84 o 3 1 2 505.25 523.63 6.24 o 4 1 2 2518.56 2593.12 30.82 o 5 1 2 283.40 276.60 5.26 o 6 1 2 817.39 815.30 28.44 o -5 2 2 3.67 -5.83 5.83 o -4 2 2 1425.42 1426.25 6.53 o -3 2 2 2.06 8.43 6.85 o -2 2 2 2995.19 2976.42 8.37 o -1 2 2 0.41 2.68 9.36 o 1 2 2 0.39 -1.57 10.22 o 2 2 2 2856.21 2752.93 19.94 o 3 2 2 4.26 3.92 7.69 o 4 2 2 1952.41 1961.77 31.89 o 5 2 2 10.51 9.83 7.90 o 6 2 2 1672.34 1684.87 53.25 o -4 3 2 11.44 6.58 5.55 o -3 3 2 45.15 36.53 9.87 o -2 3 2 373.55 382.87 6.55 o -1 3 2 310.19 316.15 7.32 o 0 3 2 478.98 545.37 29.39 o 2 3 2 35.30 28.24 8.58 o 3 3 2 629.53 640.54 10.69 o 4 3 2 30.78 45.47 6.99 o 5 3 2 536.61 554.14 8.75 o 6 3 2 18.63 11.69 17.16 o -4 4 2 43.89 39.00 8.24 o -3 4 2 981.10 995.57 18.54 o -2 4 2 142.90 128.52 6.82 o -1 4 2 1364.02 1330.80 9.21 o 2 4 2 322.20 350.28 13.74 o 3 4 2 182.19 174.10 7.70 o 4 4 2 53.88 51.11 7.17 o 5 4 2 211.88 230.19 6.34 o 6 4 2 95.52 96.13 6.29 o -3 5 2 8.11 0.68 6.71 o -2 5 2 53.25 50.45 7.79 o -1 5 2 73.42 64.50 8.01 o 3 5 2 250.51 252.84 9.35 o 4 5 2 96.01 102.80 10.51 o 5 5 2 24.81 35.77 9.16 o -2 6 2 5.13 16.70 7.59 o -1 6 2 103.22 108.65 13.30 o 4 6 2 42.53 48.44 8.37 o 5 6 2 491.32 538.29 38.07 o 4 7 2 0.92 -3.39 12.68 o -2 -7 3 1176.35 1141.92 11.00 o -1 -7 3 12.38 9.93 8.04 o 0 -7 3 829.77 868.87 37.92 o 1 -7 3 24.07 24.61 6.92 o -3 -6 3 0.42 3.45 7.93 o -2 -6 3 100.67 107.27 9.30 o -1 -6 3 18.80 20.99 9.18 o 0 -6 3 520.29 478.22 19.89 o 1 -6 3 6.37 1.06 6.06 o 2 -6 3 61.69 53.92 8.64 o -4 -5 3 62.61 66.85 5.90 o -3 -5 3 1604.16 1558.69 119.40 o -2 -5 3 12.67 32.46 7.90 o -1 -5 3 2599.95 2654.68 120.90 o 0 -5 3 18.19 13.88 5.50 o 1 -5 3 1362.07 1362.51 27.57 o 2 -5 3 3.18 3.20 5.62 o 3 -5 3 1516.21 1512.57 10.56 o -5 -4 3 335.41 364.98 26.92 o -4 -4 3 131.68 144.79 20.57 o -3 -4 3 1057.33 1039.40 75.30 o -2 -4 3 173.85 171.27 8.23 o -1 -4 3 1009.66 1052.49 33.33 o 0 -4 3 180.84 187.80 16.20 o 1 -4 3 1416.96 1400.03 32.12 o 2 -4 3 6.99 1.27 7.01 o 3 -4 3 793.19 787.38 28.58 o 4 -4 3 61.36 55.03 5.79 o -5 -3 3 12.33 17.88 5.49 o -4 -3 3 491.88 523.26 46.43 o -3 -3 3 43.70 35.22 5.49 o -2 -3 3 4443.35 4359.00 11.78 o -1 -3 3 32.55 27.40 5.40 o 0 -3 3 3806.39 3673.13 12.57 o 1 -3 3 36.47 37.44 5.88 o 2 -3 3 4480.62 4379.39 40.11 o 3 -3 3 55.56 42.23 8.59 o 4 -3 3 529.54 536.16 5.95 o 5 -3 3 16.83 15.12 8.16 o -5 -2 3 86.94 90.32 11.12 o -4 -2 3 836.17 922.76 101.03 o -3 -2 3 172.06 195.13 22.29 o -2 -2 3 810.15 842.37 61.51 o -1 -2 3 43.66 35.74 7.39 o 0 -2 3 2562.13 2518.04 44.95 o 1 -2 3 220.63 210.55 10.72 o 2 -2 3 211.89 191.55 5.60 o 3 -2 3 58.77 55.69 5.81 o 4 -2 3 116.72 118.92 5.57 o 5 -2 3 30.23 25.69 6.45 o -5 -1 3 512.69 485.37 7.54 o -4 -1 3 110.49 118.85 9.77 o -3 -1 3 157.68 168.87 7.65 o -2 -1 3 18.42 33.53 5.64 o -1 -1 3 423.12 442.63 6.12 o 0 -1 3 77.60 81.34 5.95 o 1 -1 3 1166.24 1180.69 27.88 o 2 -1 3 15.97 17.01 5.47 o 3 -1 3 1418.16 1410.64 6.85 o 4 -1 3 202.97 177.45 5.73 o 5 -1 3 306.16 290.63 12.12 o 6 -1 3 20.78 10.83 5.98 o -5 0 3 14.24 -7.16 7.16 o -4 0 3 52.42 47.56 7.66 o -3 0 3 7.40 18.03 7.83 o -2 0 3 105.67 107.99 11.62 o -1 0 3 502.13 542.04 9.34 o 0 0 3 438.69 471.19 22.36 o 1 0 3 2529.12 2560.03 87.77 o 2 0 3 245.48 264.21 15.05 o 3 0 3 611.55 607.63 5.97 o 4 0 3 146.07 153.10 6.00 o 5 0 3 11.70 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