#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:01:02 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180900 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/40/2104038.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_2104038_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 84.780 _cell_angle_beta 77.693 _cell_angle_gamma 77.730 _cell_length_a 5.2998 _cell_length_b 6.5521 _cell_length_c 6.5929 _exptl_crystal_F_000 218.00 _reflns_d_resolution_high 0.8004 _cod_data_source_file ws5001180sup10.hkl _cod_data_source_block 180 #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 81.95 _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 -2.10 7.22 o 3 0 0 1.82 -0.25 4.26 o 4 0 0 3897.34 3644.63 52.56 o 5 0 0 2.15 -7.93 7.93 o 6 0 0 668.53 673.45 15.00 o -6 1 0 164.25 158.89 5.09 o -5 1 0 132.93 128.26 6.43 o -4 1 0 9.56 13.55 4.34 o -3 1 0 276.49 274.48 5.66 o -2 1 0 2156.36 2237.29 19.43 o -1 1 0 301.67 320.56 7.61 o 0 1 0 318.76 303.53 11.81 o 1 1 0 426.19 423.73 17.20 o 2 1 0 100.46 92.16 5.51 o 3 1 0 139.91 143.19 6.44 o 4 1 0 126.68 133.89 4.69 o 5 1 0 55.43 60.66 4.30 o 6 1 0 11.32 12.86 5.03 o -5 2 0 1655.20 1658.69 13.35 o -4 2 0 271.14 271.64 4.81 o -3 2 0 1843.96 1822.92 6.31 o -2 2 0 150.15 137.61 4.86 o -1 2 0 3694.74 3443.31 17.45 o 0 2 0 363.89 336.83 8.85 o 2 2 0 5.08 5.31 5.49 o 3 2 0 4653.44 4481.05 85.73 o 4 2 0 92.43 98.07 6.42 o 5 2 0 1296.38 1288.14 13.62 o 6 2 0 70.40 73.45 6.61 o -5 3 0 11.18 5.62 5.11 o -4 3 0 62.79 62.58 4.69 o -3 3 0 5.76 0.64 4.72 o -2 3 0 91.20 102.05 4.92 o -1 3 0 509.55 507.52 6.11 o 0 3 0 423.91 444.00 7.35 o 1 3 0 2460.76 2529.97 14.36 o 2 3 0 258.16 315.20 21.78 o 3 3 0 568.26 550.67 8.01 o 4 3 0 112.66 106.79 5.11 o 5 3 0 13.04 17.23 4.66 o 6 3 0 77.18 60.90 7.41 o -4 4 0 1173.47 1174.23 13.29 o -3 4 0 139.66 128.53 5.04 o -2 4 0 581.42 596.23 5.92 o -1 4 0 8.36 9.45 5.24 o 0 4 0 2194.03 2215.92 42.09 o 1 4 0 83.05 77.33 9.15 o 2 4 0 346.18 371.36 17.12 o 3 4 0 69.57 63.74 4.71 o 4 4 0 640.99 634.70 8.12 o 5 4 0 56.54 57.18 6.95 o 6 4 0 79.85 73.05 7.69 o -4 5 0 24.78 19.76 5.63 o -3 5 0 3.19 2.97 6.80 o -2 5 0 11.77 18.05 8.15 o -1 5 0 180.85 184.70 5.97 o 0 5 0 6.98 14.05 6.32 o 1 5 0 136.09 132.86 9.33 o 2 5 0 26.43 35.30 6.02 o 3 5 0 217.18 229.77 9.09 o 4 5 0 113.12 119.90 13.24 o 5 5 0 108.60 112.34 7.42 o -3 6 0 3.05 4.15 5.94 o -2 6 0 33.52 35.81 5.83 o -1 6 0 9.65 12.01 6.05 o 0 6 0 82.43 85.89 7.56 o 1 6 0 4.26 2.42 9.44 o 2 6 0 1571.90 1562.88 18.45 o 3 6 0 23.24 26.76 5.86 o 4 6 0 492.73 525.19 18.11 o 5 6 0 18.60 20.12 5.99 o -2 7 0 30.76 36.29 6.76 o -1 7 0 126.42 127.37 6.90 o 0 7 0 800.15 873.60 40.08 o 1 7 0 77.55 82.69 10.68 o 2 7 0 337.84 347.92 14.39 o 3 7 0 76.24 82.47 9.97 o 4 7 0 437.44 414.52 11.55 o 1 8 0 648.11 635.38 10.55 o 2 8 0 4.10 4.35 9.07 o -1 -8 1 584.96 576.05 11.38 o -3 -7 1 136.77 137.96 6.13 o -2 -7 1 36.21 38.58 6.14 o -1 -7 1 255.26 273.78 9.25 o 0 -7 1 65.56 65.12 6.76 o 1 -7 1 715.38 744.64 13.32 o 2 -7 1 3.67 7.74 6.39 o -4 -6 1 11.62 1.43 5.32 o -3 -6 1 1311.70 1345.62 38.70 o -2 -6 1 181.43 181.40 5.67 o -1 -6 1 1946.74 2052.46 139.06 o 0 -6 1 532.16 551.81 19.73 o 1 -6 1 1010.45 1018.23 11.55 o 2 -6 1 268.69 264.66 5.80 o 3 -6 1 682.74 682.86 6.57 o -5 -5 1 7.36 15.21 5.17 o -4 -5 1 926.97 986.09 51.84 o -3 -5 1 14.74 13.45 6.69 o -2 -5 1 56.77 71.22 5.34 o -1 -5 1 11.86 17.94 5.87 o 0 -5 1 270.71 293.46 5.75 o 1 -5 1 3.73 4.15 5.31 o 2 -5 1 120.53 133.01 9.04 o 3 -5 1 9.00 10.56 4.89 o 4 -5 1 1128.97 1143.12 16.55 o -5 -4 1 123.99 121.96 7.49 o -4 -4 1 1461.79 1615.20 136.20 o -3 -4 1 130.07 135.81 7.47 o -2 -4 1 3629.33 3556.23 126.34 o -1 -4 1 93.95 99.54 6.06 o 0 -4 1 1531.46 1480.36 8.01 o 1 -4 1 192.83 190.97 5.21 o 2 -4 1 3945.22 3914.91 8.08 o 3 -4 1 47.22 49.01 4.64 o 4 -4 1 1152.45 1193.73 5.94 o -6 -3 1 23.01 20.26 7.60 o -5 -3 1 257.63 249.00 7.12 o -4 -3 1 215.35 205.30 6.71 o -3 -3 1 1330.20 1432.86 116.14 o -2 -3 1 10.83 11.34 4.67 o -1 -3 1 1107.09 1195.92 53.74 o 0 -3 1 82.42 92.09 5.41 o 1 -3 1 422.02 433.74 5.65 o 2 -3 1 19.32 24.50 6.40 o 3 -3 1 178.65 181.63 4.82 o 4 -3 1 119.48 126.11 5.11 o 5 -3 1 517.16 525.94 5.15 o -6 -2 1 10.63 2.49 7.44 o -5 -2 1 2125.84 2106.75 8.84 o -4 -2 1 9.54 15.70 6.57 o -3 -2 1 3366.70 3209.12 10.32 o -2 -2 1 175.06 183.99 24.31 o -1 -2 1 1890.15 1873.44 61.80 o 0 -2 1 54.56 66.63 6.44 o 1 -2 1 27.16 6.81 5.70 o 2 -2 1 318.27 327.97 5.10 o 3 -2 1 246.25 246.14 4.96 o 4 -2 1 47.31 45.98 4.66 o 5 -2 1 403.54 400.85 5.15 o -6 -1 1 16.99 20.39 5.17 o -5 -1 1 49.24 54.52 4.39 o -4 -1 1 187.49 180.24 4.74 o -3 -1 1 80.48 76.00 3.98 o -2 -1 1 358.54 403.94 7.73 o -1 -1 1 120.93 142.56 8.75 o 0 -1 1 1118.29 1084.07 18.47 o 1 -1 1 124.64 130.41 7.15 o 2 -1 1 346.49 399.89 5.24 o 3 -1 1 72.75 53.44 4.63 o 4 -1 1 206.97 207.11 5.38 o 5 -1 1 45.03 36.85 4.93 o 6 -1 1 23.07 26.22 6.01 o -6 0 1 140.80 142.16 5.38 o -5 0 1 155.42 140.19 7.62 o -4 0 1 7.68 17.13 8.98 o -3 0 1 310.94 302.31 7.90 o -2 0 1 2105.32 2111.52 30.56 o -1 0 1 319.98 322.58 7.78 o 0 0 1 316.45 301.97 9.30 o 1 0 1 413.79 432.41 7.92 o 2 0 1 113.50 112.68 5.17 o 3 0 1 126.03 133.68 4.81 o 4 0 1 103.43 115.29 4.34 o 5 0 1 41.46 33.69 4.70 o 6 0 1 12.93 5.35 5.05 o -5 1 1 4.75 7.33 5.23 o -4 1 1 325.13 321.63 4.57 o -3 1 1 1.12 -4.50 4.50 o -2 1 1 1683.29 1673.81 20.40 o -1 1 1 2.39 -3.39 6.28 o 0 1 1 35.46 39.24 10.78 o 1 1 1 0.15 22.20 9.39 o 3 1 1 4.93 4.14 4.60 o 4 1 1 252.88 267.48 4.89 o 5 1 1 8.52 5.28 6.01 o 6 1 1 139.47 143.17 5.12 o -5 2 1 2.56 6.07 4.56 o -4 2 1 1508.79 1513.22 5.63 o -3 2 1 161.31 162.52 4.81 o -2 2 1 907.93 875.22 5.95 o -1 2 1 604.94 610.56 12.52 o 1 2 1 613.84 610.26 16.09 o 2 2 1 59.36 30.31 5.62 o 3 2 1 434.65 453.78 13.41 o 4 2 1 2275.66 2267.76 27.56 o 5 2 1 218.80 218.36 4.80 o 6 2 1 677.84 671.34 25.21 o -5 3 1 4.50 8.49 5.26 o -4 3 1 66.92 70.03 13.82 o -3 3 1 19.80 20.82 4.64 o -2 3 1 988.83 1000.56 7.04 o -1 3 1 640.31 632.58 6.67 o 0 3 1 4.57 7.56 8.22 o 1 3 1 1466.37 1462.20 22.57 o 2 3 1 463.08 490.39 9.36 o 3 3 1 299.80 282.03 5.49 o 4 3 1 5.53 1.07 4.61 o 5 3 1 100.02 100.67 10.43 o 6 3 1 16.91 19.12 5.06 o -4 4 1 51.48 52.73 5.04 o -3 4 1 2811.23 2862.56 11.10 o -2 4 1 8.11 13.89 5.48 o -1 4 1 6444.23 6572.81 66.05 o 0 4 1 53.80 48.68 7.77 o 2 4 1 71.04 77.51 6.67 o 3 4 1 1594.85 1614.30 10.70 o 4 4 1 7.07 -1.32 7.32 o 5 4 1 732.23 768.53 8.61 o 6 4 1 38.61 51.12 8.39 o -4 5 1 68.79 79.58 6.17 o -3 5 1 204.38 197.11 5.75 o -2 5 1 174.48 184.38 5.90 o -1 5 1 136.72 141.89 6.38 o 0 5 1 4.43 1.78 7.80 o 1 5 1 0.32 2.14 15.39 o 2 5 1 383.70 418.40 8.30 o 3 5 1 105.14 114.53 8.31 o 4 5 1 12.70 18.66 5.26 o 5 5 1 10.60 7.50 7.08 o -3 6 1 4.68 8.92 6.02 o -2 6 1 928.14 959.03 7.99 o -1 6 1 6.60 8.56 6.70 o 0 6 1 3613.11 3826.04 62.79 o 2 6 1 2189.99 2227.61 12.80 o 3 6 1 28.81 27.08 6.76 o 4 6 1 2234.39 2433.46 76.70 o 5 6 1 8.03 3.01 6.15 o -2 7 1 159.64 163.52 7.50 o -1 7 1 6.85 6.26 7.70 o 3 7 1 21.07 26.34 8.63 o 4 7 1 98.19 99.75 7.40 o -3 -7 2 133.56 117.39 6.11 o -2 -7 2 23.06 26.98 8.31 o -1 -7 2 932.50 936.04 6.81 o 0 -7 2 27.07 33.25 5.81 o 1 -7 2 953.61 973.40 6.88 o -4 -6 2 79.66 75.18 5.60 o -3 -6 2 161.56 151.76 13.89 o -2 -6 2 4.68 2.08 6.88 o -1 -6 2 179.47 192.43 5.53 o 0 -6 2 222.69 232.69 5.84 o 1 -6 2 156.92 156.93 7.66 o 2 -6 2 41.33 44.58 5.65 o 3 -6 2 3.72 10.02 5.64 o -5 -5 2 16.23 9.83 6.98 o -4 -5 2 68.68 68.20 5.00 o -3 -5 2 17.80 25.28 4.69 o -2 -5 2 229.05 229.32 7.79 o -1 -5 2 15.73 19.48 5.34 o 0 -5 2 2.56 8.62 4.75 o 1 -5 2 40.45 44.21 8.17 o 2 -5 2 579.34 579.02 5.27 o 3 -5 2 31.85 41.65 6.92 o 4 -5 2 119.27 122.64 5.44 o -5 -4 2 100.15 115.52 19.90 o -4 -4 2 197.63 205.01 13.49 o -3 -4 2 28.50 26.88 6.63 o -2 -4 2 1043.46 1079.93 8.25 o -1 -4 2 120.00 117.56 5.11 o 0 -4 2 50.04 50.04 4.80 o 1 -4 2 18.70 23.79 5.00 o 2 -4 2 21.25 28.41 4.77 o 3 -4 2 96.52 102.01 4.78 o 4 -4 2 1.12 2.32 5.97 o -5 -3 2 18.14 16.57 7.91 o -4 -3 2 127.35 142.32 19.10 o -3 -3 2 39.96 51.30 4.73 o -2 -3 2 228.52 239.54 7.15 o -1 -3 2 183.47 194.14 7.30 o 0 -3 2 2648.41 2518.90 7.35 o 1 -3 2 39.88 41.50 4.79 o 2 -3 2 836.73 837.66 8.55 o 3 -3 2 172.73 170.01 4.87 o 4 -3 2 824.52 855.26 5.55 o 5 -3 2 88.21 79.74 4.53 o -5 -2 2 44.71 35.64 6.00 o -4 -2 2 226.72 230.40 6.77 o -3 -2 2 209.84 230.78 12.51 o -2 -2 2 1796.47 1850.11 181.46 o -1 -2 2 1507.32 1543.70 49.05 o 1 -2 2 1466.73 1436.60 6.62 o 2 -2 2 1703.92 1688.58 6.34 o 3 -2 2 188.62 194.06 8.81 o 4 -2 2 188.83 196.00 6.35 o 5 -2 2 35.97 38.69 4.90 o -5 -1 2 392.07 380.28 7.20 o -4 -1 2 58.76 56.04 6.56 o -3 -1 2 240.72 212.91 6.68 o -2 -1 2 295.20 341.98 52.70 o -1 -1 2 29.05 7.90 6.47 o 0 -1 2 52.58 58.25 6.04 o 1 -1 2 1981.40 1770.62 10.08 o 2 -1 2 190.91 191.77 4.89 o 3 -1 2 3510.96 3441.83 13.75 o 4 -1 2 11.34 18.35 8.13 o 5 -1 2 2192.13 2222.01 25.50 o 6 -1 2 14.56 13.27 5.22 o -5 0 2 1710.97 1721.48 18.69 o -4 0 2 287.33 276.64 9.32 o -3 0 2 1870.14 1815.79 8.63 o -2 0 2 154.45 138.28 6.79 o -1 0 2 3737.17 3559.64 214.69 o 0 0 2 370.27 337.31 9.05 o 1 0 2 6715.09 5996.16 59.29 o 2 0 2 5.42 16.41 5.11 o 3 0 2 4535.21 4474.90 28.40 o 4 0 2 78.61 83.72 4.37 o 5 0 2 1233.54 1244.88 18.80 o 6 0 2 84.20 83.03 6.90 o -5 1 2 2.48 6.53 4.97 o -4 1 2 1469.78 1463.02 9.86 o -3 1 2 143.63 127.72 9.24 o -2 1 2 885.20 817.29 9.26 o -1 1 2 602.43 579.84 8.32 o 0 1 2 3263.62 3196.05 231.91 o 1 1 2 646.46 641.97 7.88 o 2 1 2 76.53 50.63 5.44 o 3 1 2 488.58 503.62 5.20 o 4 1 2 2404.66 2445.06 15.65 o 5 1 2 258.72 253.78 4.96 o 6 1 2 734.23 746.49 9.81 o -5 2 2 3.64 6.11 5.17 o -4 2 2 1325.42 1337.58 5.78 o -3 2 2 3.40 11.11 4.64 o -2 2 2 2891.53 2810.31 23.00 o -1 2 2 1.03 0.31 7.50 o 1 2 2 0.11 1.89 8.14 o 2 2 2 2820.13 2680.35 22.04 o 3 2 2 2.70 8.36 6.67 o 4 2 2 1869.41 1872.55 39.24 o 5 2 2 7.89 -0.61 4.61 o 6 2 2 1540.81 1550.23 31.28 o -4 3 2 5.60 13.46 6.22 o -3 3 2 43.21 46.10 4.59 o -2 3 2 350.84 364.81 6.58 o -1 3 2 310.94 317.40 6.25 o 0 3 2 470.64 522.75 25.43 o 2 3 2 30.74 25.33 6.67 o 3 3 2 602.78 610.78 5.98 o 4 3 2 25.04 20.97 4.65 o 5 3 2 487.55 508.17 16.66 o 6 3 2 16.26 17.43 5.25 o -4 4 2 39.92 42.02 5.18 o -3 4 2 914.30 942.58 10.16 o -2 4 2 138.12 128.94 5.30 o -1 4 2 1320.19 1284.32 8.01 o 2 4 2 306.61 332.18 23.22 o 3 4 2 167.17 163.97 10.54 o 4 4 2 50.41 40.23 5.20 o 5 4 2 187.53 197.02 5.49 o 6 4 2 80.48 80.53 15.80 o -3 5 2 6.51 11.44 5.68 o -2 5 2 49.25 43.55 5.88 o -1 5 2 72.44 63.01 6.81 o 3 5 2 229.67 245.65 14.03 o 4 5 2 87.54 91.50 8.99 o 5 5 2 23.78 16.25 7.90 o -2 6 2 4.50 15.12 6.68 o -1 6 2 99.11 112.86 11.58 o 4 6 2 39.84 38.73 7.10 o 5 6 2 452.95 513.09 37.85 o 4 7 2 0.70 5.12 9.64 o -1 -7 3 9.49 6.90 5.66 o 0 -7 3 753.52 795.88 24.35 o 1 -7 3 17.62 25.36 5.53 o -3 -6 3 0.60 -5.14 5.14 o -2 -6 3 89.59 82.18 7.20 o -1 -6 3 16.45 15.21 4.92 o 0 -6 3 483.27 444.00 12.35 o 1 -6 3 4.36 3.34 5.26 o 2 -6 3 54.15 54.50 5.20 o -4 -5 3 52.41 41.89 5.23 o -3 -5 3 1493.13 1459.66 84.93 o -2 -5 3 12.83 9.95 6.80 o -1 -5 3 2449.04 2530.58 90.14 o 0 -5 3 15.14 14.41 4.67 o 1 -5 3 1271.18 1285.63 7.38 o 2 -5 3 5.07 -1.95 6.31 o 3 -5 3 1388.89 1356.43 20.24 o -5 -4 3 299.16 318.54 26.22 o -4 -4 3 119.51 127.50 6.45 o -3 -4 3 988.16 995.95 80.43 o -2 -4 3 173.44 182.65 6.97 o -1 -4 3 963.28 1032.83 33.61 o 0 -4 3 160.00 168.04 18.19 o 1 -4 3 1351.33 1370.17 17.81 o 2 -4 3 3.92 1.07 4.68 o 3 -4 3 744.12 757.09 20.30 o 4 -4 3 48.96 50.65 5.08 o -5 -3 3 12.47 5.24 6.52 o -4 -3 3 465.07 484.55 54.46 o -3 -3 3 37.12 59.25 14.20 o -2 -3 3 4283.42 4169.61 10.57 o -1 -3 3 28.66 31.87 6.02 o 0 -3 3 3698.69 3511.54 65.48 o 1 -3 3 32.05 28.05 4.78 o 2 -3 3 4294.46 4146.09 41.79 o 3 -3 3 45.55 40.00 4.37 o 4 -3 3 486.40 496.50 5.21 o 5 -3 3 16.10 19.11 7.94 o -5 -2 3 77.08 77.46 5.45 o -4 -2 3 787.30 859.25 99.53 o -3 -2 3 163.42 172.62 20.07 o -2 -2 3 797.51 797.95 52.00 o -1 -2 3 41.07 45.49 13.64 o 0 -2 3 2522.11 2427.60 44.59 o 1 -2 3 206.58 204.53 5.69 o 2 -2 3 202.87 190.12 4.27 o 3 -2 3 51.29 49.50 7.86 o 4 -2 3 112.81 114.74 4.79 o 5 -2 3 23.48 29.15 5.07 o -5 -1 3 481.79 526.56 61.22 o -4 -1 3 99.79 105.77 6.68 o -3 -1 3 154.13 162.16 12.94 o -2 -1 3 17.06 32.08 8.40 o -1 -1 3 420.47 451.58 20.41 o 0 -1 3 78.94 84.56 4.43 o 1 -1 3 1138.67 1132.94 22.84 o 2 -1 3 13.40 18.03 5.10 o 3 -1 3 1350.12 1350.41 21.06 o 4 -1 3 197.03 181.34 7.04 o 5 -1 3 274.70 291.36 24.04 o 6 -1 3 17.54 6.52 10.28 o -5 0 3 11.63 13.66 6.28 o -4 0 3 49.69 63.33 6.57 o -3 0 3 5.07 7.31 6.51 o -2 0 3 104.78 105.02 16.85 o -1 0 3 495.42 549.94 7.71 o 0 0 3 426.43 465.77 11.56 o 1 0 3 2490.41 2529.62 65.31 o 2 0 3 244.51 269.42 5.13 o 3 0 3 586.06 567.47 8.42 o 4 0 3 128.87 137.46 7.92 o 5 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