#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/40/2104040.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_2104040_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 84.696 _cell_angle_beta 77.704 _cell_angle_gamma 77.748 _cell_length_a 5.2993 _cell_length_b 6.5396 _cell_length_c 6.5997 _exptl_crystal_F_000 218.00 _reflns_d_resolution_high 0.8005 _[local]_cod_data_source_file ws5001160sup12.hkl _[local]_cod_data_source_block 160 #BEGIN Tags that were not found in dictionaries: _shelx_title ' NaTiSi2O6, 160 K, 60 mm Abstand, MODELL' _shelx_refln_list_code 4 _shelx_F_calc_maximum 82.42 _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 0.40 -8.85 9.39 o 3 0 0 1.49 -5.63 5.63 o 4 0 0 4025.63 3980.64 54.70 o 5 0 0 1.66 2.51 11.36 o 6 0 0 713.03 694.93 13.94 o -6 1 0 189.61 185.37 5.57 o -5 1 0 137.59 124.18 5.47 o -4 1 0 17.47 17.83 9.31 o -3 1 0 277.59 282.67 5.38 o -2 1 0 2218.40 2323.33 49.81 o -1 1 0 300.24 359.11 9.92 o 1 1 0 428.42 447.53 16.36 o 2 1 0 102.60 82.87 6.98 o 3 1 0 143.76 153.53 9.94 o 4 1 0 142.91 151.51 13.87 o 5 1 0 66.07 53.31 18.00 o 6 1 0 17.80 20.04 5.59 o -5 2 0 1750.30 1750.37 9.81 o -4 2 0 279.28 266.56 5.54 o -3 2 0 1889.96 1900.38 30.58 o -2 2 0 151.65 151.41 5.96 o -1 2 0 3729.17 3562.45 67.30 o 0 2 0 362.22 312.39 11.51 o 2 2 0 6.90 2.04 6.17 o 3 2 0 4802.08 4813.42 34.95 o 4 2 0 100.68 99.72 5.18 o 5 2 0 1385.53 1353.32 6.26 o 6 2 0 75.82 75.66 5.68 o -5 3 0 15.23 17.89 12.19 o -4 3 0 65.22 57.37 6.68 o -3 3 0 9.49 6.45 5.53 o -2 3 0 86.69 98.09 6.01 o -1 3 0 527.62 521.57 8.50 o 0 3 0 441.89 454.16 9.12 o 1 3 0 2501.67 2581.94 16.05 o 2 3 0 258.27 319.89 24.28 o 3 3 0 580.58 587.47 8.63 o 4 3 0 119.26 125.02 5.87 o 5 3 0 15.52 14.78 5.30 o 6 3 0 85.02 76.97 8.21 o -4 4 0 1235.59 1243.34 18.70 o -3 4 0 142.04 130.57 8.99 o -2 4 0 589.22 611.08 12.34 o -1 4 0 6.11 1.12 6.41 o 0 4 0 2243.54 2259.95 46.90 o 1 4 0 86.38 80.13 11.17 o 2 4 0 371.46 394.77 24.03 o 3 4 0 79.80 76.92 6.29 o 4 4 0 694.22 682.72 8.51 o 5 4 0 70.74 68.67 7.80 o 6 4 0 97.92 104.91 8.40 o -4 5 0 25.91 29.93 14.50 o -3 5 0 2.01 7.25 5.55 o -2 5 0 11.19 8.87 6.01 o -1 5 0 188.76 207.80 6.80 o 0 5 0 6.16 6.98 7.59 o 1 5 0 141.94 141.39 11.08 o 2 5 0 28.03 38.09 6.96 o 3 5 0 229.95 224.36 6.58 o 4 5 0 116.12 118.49 6.54 o 5 5 0 118.51 128.75 13.85 o -3 6 0 2.13 11.81 7.93 o -2 6 0 33.77 33.36 6.54 o -1 6 0 8.13 16.64 6.68 o 0 6 0 84.13 79.30 7.21 o 1 6 0 5.69 6.35 11.05 o 2 6 0 1628.02 1612.22 13.91 o 3 6 0 33.72 34.17 6.65 o 4 6 0 517.06 542.87 10.94 o 5 6 0 25.49 24.79 6.63 o -2 7 0 35.60 41.97 7.40 o -1 7 0 126.68 119.54 7.38 o 0 7 0 870.26 915.80 27.57 o 1 7 0 80.95 85.28 12.75 o 2 7 0 370.23 362.31 8.42 o 3 7 0 80.87 85.41 7.56 o 4 7 0 481.92 467.97 8.00 o 1 8 0 705.90 689.13 12.00 o 2 8 0 6.31 3.17 10.47 o -3 -7 1 160.91 159.05 9.98 o -2 -7 1 44.92 50.91 13.39 o -1 -7 1 283.04 303.59 10.32 o 0 -7 1 67.72 62.43 7.01 o 1 -7 1 795.31 777.31 21.75 o 2 -7 1 5.28 13.23 7.02 o -4 -6 1 11.86 18.29 7.81 o -3 -6 1 1398.21 1403.95 22.76 o -2 -6 1 183.53 178.46 6.20 o -1 -6 1 2041.03 2152.99 136.47 o 0 -6 1 549.03 556.63 7.25 o 1 -6 1 1066.68 1064.12 7.20 o 2 -6 1 281.90 292.78 6.62 o 3 -6 1 736.61 749.43 6.85 o -5 -5 1 12.91 28.92 7.55 o -4 -5 1 989.06 1015.52 56.80 o -3 -5 1 16.37 16.41 5.97 o -2 -5 1 60.60 85.29 6.31 o -1 -5 1 13.73 24.38 6.71 o 0 -5 1 290.57 311.34 7.30 o 1 -5 1 3.09 2.34 6.31 o 2 -5 1 138.72 140.85 5.54 o 3 -5 1 7.33 2.34 7.75 o 4 -5 1 1263.83 1276.28 11.89 o -5 -4 1 123.27 127.79 19.31 o -4 -4 1 1532.67 1681.39 125.43 o -3 -4 1 125.47 144.12 6.01 o -2 -4 1 3737.26 3672.27 113.98 o -1 -4 1 85.54 98.11 11.50 o 0 -4 1 1575.86 1530.69 8.03 o 1 -4 1 184.70 187.49 6.22 o 2 -4 1 4084.46 4073.23 27.22 o 3 -4 1 43.50 34.89 6.69 o 4 -4 1 1232.12 1254.75 8.78 o -6 -3 1 31.16 30.73 8.38 o -5 -3 1 280.72 268.38 7.91 o -4 -3 1 231.29 205.94 7.83 o -3 -3 1 1389.17 1495.69 135.51 o -2 -3 1 12.89 13.74 13.20 o -1 -3 1 1131.01 1215.57 52.16 o 0 -3 1 76.85 97.78 6.63 o 1 -3 1 434.85 447.87 6.42 o 2 -3 1 25.88 34.39 6.11 o 3 -3 1 196.13 212.29 5.73 o 4 -3 1 139.14 144.69 5.54 o 5 -3 1 565.59 580.66 5.70 o -6 -2 1 14.46 -3.58 8.21 o -5 -2 1 2234.59 2277.87 9.78 o -4 -2 1 11.67 19.23 7.78 o -3 -2 1 3411.29 3381.24 10.84 o -2 -2 1 182.32 200.13 24.86 o -1 -2 1 1882.47 1826.47 13.15 o 0 -2 1 52.67 50.16 7.77 o 1 -2 1 27.24 3.40 6.81 o 2 -2 1 327.34 346.19 6.17 o 3 -2 1 251.45 249.52 5.83 o 4 -2 1 45.92 35.07 9.09 o 5 -2 1 442.03 433.28 5.76 o -6 -1 1 20.85 9.38 7.04 o -5 -1 1 56.00 55.25 4.99 o -4 -1 1 197.34 209.22 5.59 o -3 -1 1 86.16 70.68 5.08 o -2 -1 1 356.76 408.00 8.26 o -1 -1 1 117.88 158.03 13.22 o 0 -1 1 1130.62 1121.71 11.66 o 1 -1 1 126.25 129.17 9.30 o 2 -1 1 340.51 403.70 6.33 o 3 -1 1 71.30 63.98 15.67 o 4 -1 1 225.26 236.98 5.00 o 5 -1 1 45.40 51.13 6.21 o 6 -1 1 30.85 33.51 5.75 o -6 0 1 148.60 143.17 8.73 o -5 0 1 170.00 166.56 5.57 o -4 0 1 14.08 29.79 7.19 o -3 0 1 334.65 322.25 5.05 o -2 0 1 2119.07 2196.22 26.35 o -1 0 1 325.68 361.22 8.76 o 1 0 1 404.94 446.62 10.11 o 2 0 1 123.41 111.33 7.01 o 3 0 1 122.77 125.64 5.42 o 4 0 1 107.24 112.64 10.81 o 5 0 1 44.97 52.40 5.37 o 6 0 1 20.00 31.57 5.61 o -5 1 1 7.51 8.86 5.37 o -4 1 1 346.02 340.00 5.01 o -3 1 1 0.82 8.44 5.39 o -2 1 1 1721.75 1758.89 54.53 o -1 1 1 1.70 -8.46 8.46 o 0 1 1 36.23 42.29 13.54 o 1 1 1 0.05 39.54 11.82 o 2 1 1 107.87 157.35 7.24 o 3 1 1 4.80 3.84 5.65 o 4 1 1 273.46 298.63 5.41 o 5 1 1 4.68 10.62 9.23 o 6 1 1 141.54 139.93 8.70 o -5 2 1 6.68 16.58 12.14 o -4 2 1 1619.80 1591.05 12.41 o -3 2 1 173.70 165.94 8.54 o -2 2 1 938.47 920.86 7.26 o -1 2 1 615.08 634.37 7.98 o 1 2 1 617.76 616.88 14.64 o 2 2 1 57.76 25.28 6.97 o 3 2 1 437.86 447.93 6.14 o 4 2 1 2309.03 2338.17 61.03 o 5 2 1 226.96 225.00 8.68 o 6 2 1 717.36 717.81 15.73 o -5 3 1 7.20 -4.42 16.26 o -4 3 1 72.39 62.54 5.45 o -3 3 1 22.50 23.09 5.73 o -2 3 1 1019.10 1036.44 6.65 o -1 3 1 649.13 658.53 7.87 o 0 3 1 4.43 8.53 10.41 o 1 3 1 1474.47 1511.33 40.83 o 2 3 1 469.47 518.79 11.95 o 3 3 1 305.04 300.75 7.48 o 4 3 1 6.01 9.59 5.48 o 5 3 1 106.66 124.67 11.01 o 6 3 1 17.73 19.77 8.66 o -4 4 1 61.70 70.98 5.62 o -3 4 1 3014.16 3002.36 14.17 o -2 4 1 11.04 20.19 6.61 o -1 4 1 6672.14 6853.69 18.84 o 0 4 1 60.93 49.23 9.47 o 2 4 1 77.61 80.90 8.61 o 3 4 1 1638.41 1670.57 12.13 o 4 4 1 8.05 5.89 8.61 o 5 4 1 760.23 785.11 8.77 o 6 4 1 40.94 30.76 8.30 o -4 5 1 75.31 66.19 8.82 o -3 5 1 230.11 219.88 6.09 o -2 5 1 180.09 181.36 6.44 o -1 5 1 148.27 153.42 7.55 o 0 5 1 4.85 13.93 9.19 o 2 5 1 392.35 427.73 10.04 o 3 5 1 112.91 122.56 7.20 o 4 5 1 14.91 14.95 5.96 o 5 5 1 10.73 13.29 8.93 o -3 6 1 4.58 6.71 6.95 o -2 6 1 1005.52 1011.93 17.58 o -1 6 1 8.27 9.27 7.43 o 0 6 1 3821.06 3925.19 15.43 o 2 6 1 2311.81 2386.53 25.81 o 3 6 1 31.76 33.55 8.21 o 4 6 1 2392.72 2558.45 66.70 o 5 6 1 12.17 6.70 6.87 o -2 7 1 188.51 183.29 8.22 o -1 7 1 5.14 7.90 8.98 o 3 7 1 24.26 29.30 10.49 o 4 7 1 104.94 111.70 8.44 o -3 -7 2 142.58 127.80 7.38 o -2 -7 2 26.20 16.88 10.24 o -1 -7 2 1000.76 1068.85 65.99 o 0 -7 2 25.57 20.62 8.02 o 1 -7 2 1043.86 1025.60 25.44 o -4 -6 2 90.52 88.86 13.00 o -3 -6 2 168.87 148.91 9.78 o -2 -6 2 5.84 12.99 8.77 o -1 -6 2 185.03 191.12 6.30 o 0 -6 2 246.72 240.48 17.74 o 1 -6 2 162.21 165.20 6.94 o 2 -6 2 48.00 45.34 5.99 o 3 -6 2 2.98 8.79 5.93 o -5 -5 2 18.63 23.72 6.28 o -4 -5 2 71.97 77.06 5.62 o -3 -5 2 23.01 38.91 6.30 o -2 -5 2 231.29 226.56 8.12 o -1 -5 2 16.96 38.68 5.92 o 0 -5 2 3.29 13.84 8.90 o 1 -5 2 44.62 49.96 7.60 o 2 -5 2 614.78 596.84 5.96 o 3 -5 2 32.21 42.79 5.59 o 4 -5 2 137.59 141.16 6.00 o -5 -4 2 117.53 124.23 22.53 o -4 -4 2 231.56 233.46 5.56 o -3 -4 2 30.13 21.66 5.42 o -2 -4 2 1098.00 1129.62 9.51 o -1 -4 2 126.26 129.46 5.84 o 0 -4 2 51.35 53.39 5.78 o 1 -4 2 17.31 8.31 5.72 o 2 -4 2 24.82 33.80 5.72 o 3 -4 2 95.19 100.56 6.57 o 4 -4 2 1.94 -5.57 5.57 o -5 -3 2 19.41 14.97 6.20 o -4 -3 2 140.39 150.50 4.73 o -3 -3 2 42.95 42.80 6.63 o -2 -3 2 243.57 237.17 8.42 o -1 -3 2 192.01 204.37 6.23 o 0 -3 2 2702.97 2599.51 13.30 o 1 -3 2 45.30 43.66 5.77 o 2 -3 2 857.22 873.92 8.21 o 3 -3 2 184.08 191.28 5.91 o 4 -3 2 868.34 873.59 5.70 o 5 -3 2 101.04 101.58 5.35 o -5 -2 2 53.27 39.70 7.75 o -4 -2 2 257.15 257.18 7.78 o -3 -2 2 229.45 243.13 35.60 o -2 -2 2 1855.66 1926.75 187.69 o -1 -2 2 1539.45 1600.54 58.87 o 1 -2 2 1484.16 1471.31 7.64 o 2 -2 2 1728.96 1732.94 9.75 o 3 -2 2 192.31 190.48 7.13 o 4 -2 2 199.04 197.62 7.58 o 5 -2 2 38.29 28.53 5.51 o -5 -1 2 416.74 386.97 8.17 o -4 -1 2 59.07 36.91 7.54 o -3 -1 2 246.17 219.10 7.82 o -2 -1 2 303.32 343.36 41.60 o -1 -1 2 29.88 -8.04 9.43 o 0 -1 2 49.47 46.54 7.17 o 1 -1 2 2016.48 1810.57 8.48 o 2 -1 2 203.44 210.62 7.86 o 3 -1 2 3642.67 3589.29 8.27 o 4 -1 2 14.90 16.76 5.62 o 5 -1 2 2345.77 2357.69 7.43 o 6 -1 2 21.41 15.08 13.27 o -5 0 2 1862.17 1836.88 21.32 o -4 0 2 297.89 273.02 5.15 o -3 0 2 1945.58 1889.43 9.70 o -2 0 2 155.62 154.16 8.33 o -1 0 2 3800.72 3659.50 352.77 o 0 0 2 366.58 319.12 9.12 o 2 0 2 7.79 5.32 7.12 o 3 0 2 4590.48 4570.46 9.07 o 4 0 2 79.41 90.28 9.58 o 5 0 2 1292.90 1315.05 15.17 o 6 0 2 98.36 97.06 5.67 o -5 1 2 6.28 15.22 5.16 o -4 1 2 1540.21 1506.54 9.67 o -3 1 2 147.89 138.57 5.18 o -2 1 2 889.75 843.91 7.76 o -1 1 2 611.54 593.75 9.98 o 0 1 2 3269.43 3271.50 218.78 o 1 1 2 668.89 650.70 12.07 o 2 1 2 81.06 57.07 6.47 o 3 1 2 510.01 519.27 9.27 o 4 1 2 2511.20 2585.29 43.71 o 5 1 2 287.57 279.42 5.17 o 6 1 2 814.30 811.19 20.15 o -5 2 2 2.57 -2.98 5.69 o -4 2 2 1416.74 1436.78 12.31 o -3 2 2 2.21 2.94 5.45 o -2 2 2 2974.59 2927.54 8.21 o -1 2 2 0.09 1.83 9.31 o 1 2 2 0.35 -4.13 10.01 o 2 2 2 2868.93 2773.47 10.60 o 3 2 2 2.70 -0.48 5.61 o 4 2 2 1943.02 1946.69 23.77 o 5 2 2 12.55 11.52 5.33 o 6 2 2 1666.40 1674.03 34.49 o -4 3 2 10.83 19.51 5.45 o -3 3 2 42.37 33.34 6.24 o -2 3 2 364.42 372.26 10.35 o -1 3 2 305.49 323.33 7.19 o 0 3 2 479.72 543.81 29.66 o 2 3 2 37.48 30.70 8.20 o 3 3 2 636.71 641.37 15.74 o 4 3 2 35.36 48.02 6.19 o 5 3 2 528.11 545.50 11.05 o 6 3 2 25.03 11.34 6.00 o -4 4 2 44.29 48.87 9.03 o -3 4 2 973.00 993.65 23.74 o -2 4 2 144.43 134.49 6.76 o -1 4 2 1367.28 1336.64 9.08 o 2 4 2 323.64 352.39 13.47 o 3 4 2 179.25 180.00 7.30 o 4 4 2 51.45 49.87 6.31 o 5 4 2 214.75 224.46 5.91 o 6 4 2 92.42 92.71 6.17 o -3 5 2 8.65 0.25 6.60 o -2 5 2 53.42 47.17 6.69 o -1 5 2 72.22 59.66 7.86 o 3 5 2 249.23 254.95 17.57 o 4 5 2 92.74 105.92 10.33 o 5 5 2 25.47 30.95 8.96 o -2 6 2 4.10 9.94 7.15 o -1 6 2 97.93 104.86 13.04 o 4 6 2 47.49 49.25 8.24 o 5 6 2 483.59 533.59 29.21 o 4 7 2 1.51 -2.40 12.46 o -2 -7 3 1166.41 1098.05 9.96 o -1 -7 3 15.27 14.73 6.63 o 0 -7 3 830.51 871.82 20.92 o 1 -7 3 28.12 37.62 9.83 o -3 -6 3 1.38 3.74 8.11 o -2 -6 3 93.68 105.77 9.09 o -1 -6 3 21.07 26.18 5.89 o 0 -6 3 499.56 480.53 6.32 o 1 -6 3 7.08 14.52 6.30 o 2 -6 3 56.38 56.67 6.11 o -4 -5 3 62.80 52.47 10.90 o -3 -5 3 1585.38 1537.16 101.49 o -2 -5 3 11.16 21.07 7.76 o -1 -5 3 2581.01 2650.43 130.60 o 0 -5 3 20.37 17.09 5.39 o 1 -5 3 1359.16 1373.55 25.30 o 2 -5 3 2.58 0.98 5.49 o 3 -5 3 1508.08 1510.38 28.22 o -5 -4 3 324.08 337.55 29.07 o -4 -4 3 123.13 133.11 16.92 o -3 -4 3 1037.64 1046.01 80.12 o -2 -4 3 167.91 168.71 8.11 o -1 -4 3 995.06 1078.08 40.26 o 0 -4 3 188.99 188.57 9.84 o 1 -4 3 1390.68 1411.48 13.51 o 2 -4 3 9.44 4.81 11.85 o 3 -4 3 778.01 780.93 21.49 o 4 -4 3 65.75 59.91 5.68 o -5 -3 3 13.31 17.97 7.00 o -4 -3 3 486.72 511.46 55.80 o -3 -3 3 44.87 40.60 5.39 o -2 -3 3 4420.22 4350.01 11.57 o -1 -3 3 36.87 37.79 5.75 o 0 -3 3 3793.13 3666.07 14.47 o 1 -3 3 41.92 34.20 6.49 o 2 -3 3 4460.97 4354.90 29.05 o 3 -3 3 59.66 59.14 8.29 o 4 -3 3 523.59 525.63 6.90 o 5 -3 3 18.86 17.96 5.84 o -5 -2 3 85.64 85.77 7.99 o -4 -2 3 815.99 887.35 92.77 o -3 -2 3 177.86 176.54 14.92 o -2 -2 3 803.79 821.13 43.73 o -1 -2 3 47.36 57.73 26.78 o 0 -2 3 2539.45 2500.80 7.93 o 1 -2 3 222.90 220.82 5.26 o 2 -2 3 207.47 200.86 5.49 o 3 -2 3 58.66 57.70 8.38 o 4 -2 3 117.58 108.12 5.46 o 5 -2 3 26.11 25.21 14.96 o -5 -1 3 506.61 460.16 7.45 o -4 -1 3 108.33 114.93 18.18 o -3 -1 3 155.40 176.28 7.39 o -2 -1 3 19.95 22.29 5.53 o -1 -1 3 423.11 456.35 5.91 o 0 -1 3 76.89 90.80 5.83 o 1 -1 3 1175.18 1180.86 6.87 o 2 -1 3 16.97 13.03 5.79 o 3 -1 3 1418.96 1410.06 6.39 o 4 -1 3 196.79 172.60 5.21 o 5 -1 3 314.65 314.84 8.07 o 6 -1 3 21.03 9.38 7.37 o -5 0 3 16.96 7.76 7.00 o -4 0 3 50.75 57.84 7.49 o -3 0 3 8.67 12.35 7.69 o -2 0 3 101.15 117.47 6.33 o -1 0 3 504.55 545.00 9.15 o 0 0 3 452.99 470.92 14.58 o 1 0 3 2533.35 2529.94 76.85 o 2 0 3 234.68 257.40 6.79 o 3 0 3 613.53 624.52 13.46 o 4 0 3 145.74 160.42 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