#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/46/2014614.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_2014614_Fobs loop_ _publ_author_name 'Redhammer, G\"unther J.' 'Roth, G.' _publ_section_title ; A comparison of the clinopyroxene compounds CaZnSi~2~O~6~ and CaZnGe~2~O~6~ ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i20 _journal_page_last i22 _journal_volume 61 _journal_year 2005 _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 106.033 _cell_angle_gamma 90.000 _cell_length_a 9.7955 _cell_length_b 8.9781 _cell_length_c 5.2509 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.7541 _[local]_cod_data_source_file bc1062Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ZNSI1 Stoe IPDS measurement' _shelx_refln_list_code 4 _shelx_f_calc_maximum 223.21 _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 5258.61 5246.26 106.96 o 6 0 0 19155.50 19997.56 360.60 o 8 0 0 15094.03 14777.87 296.90 o 10 0 0 7561.88 8098.63 448.97 o 12 0 0 290.79 280.16 80.47 o 1 1 0 3187.75 2822.08 66.39 o 3 1 0 17351.10 17415.40 120.75 o 5 1 0 462.13 540.79 32.52 o 7 1 0 6284.93 6221.99 125.22 o 9 1 0 665.78 731.95 44.68 o 11 1 0 2961.70 3053.60 112.13 o 0 2 0 2160.51 1787.63 57.26 o 2 2 0 2086.84 2240.72 39.89 o 4 2 0 10.80 23.85 32.32 o 6 2 0 41.78 49.86 33.39 o 8 2 0 81.79 127.81 43.48 o 10 2 0 56.12 59.07 56.61 o 12 2 0 166.80 147.05 64.29 o 1 3 0 1.64 -0.54 23.81 o 3 3 0 2702.59 2736.20 45.63 o 5 3 0 919.95 877.53 39.87 o 7 3 0 230.65 237.66 31.55 o 9 3 0 725.49 720.57 47.38 o 11 3 0 186.57 157.49 63.02 o 2 4 0 549.15 509.26 26.49 o 4 4 0 10130.95 9696.50 168.14 o 6 4 0 29.19 51.78 31.07 o 8 4 0 198.28 155.17 50.50 o 10 4 0 4847.12 4707.97 71.34 o 1 5 0 23499.62 20840.23 142.21 o 3 5 0 13562.08 12738.28 141.90 o 5 5 0 1061.18 1077.73 35.92 o 7 5 0 24729.65 24625.63 109.14 o 9 5 0 1823.36 1843.20 87.61 o 11 5 0 4883.07 4584.58 75.53 o 0 6 0 21608.13 18976.10 466.43 o 2 6 0 92.49 80.03 27.11 o 4 6 0 2850.24 3067.87 154.98 o 6 6 0 742.24 799.97 45.04 o 8 6 0 2109.46 2133.17 58.26 o 10 6 0 3496.33 3718.30 70.41 o 1 7 0 293.29 298.13 28.23 o 3 7 0 26.59 40.94 27.32 o 5 7 0 1038.49 1061.93 36.80 o 7 7 0 1755.73 1896.27 112.25 o 9 7 0 199.13 191.92 60.25 o 0 8 0 0.40 24.19 50.39 o 2 8 0 688.45 665.30 35.45 o 4 8 0 1677.06 1733.80 41.52 o 6 8 0 8.17 44.92 40.11 o 8 8 0 50.93 69.63 55.11 o 1 9 0 167.56 230.82 29.58 o 3 9 0 1446.51 1512.29 34.34 o 5 9 0 14.87 35.64 38.32 o 7 9 0 772.85 866.03 72.09 o 0 10 0 10976.44 11000.25 398.42 o 2 10 0 1299.94 1376.29 40.58 o 4 10 0 6519.12 6494.51 57.90 o 6 10 0 2032.60 1998.32 54.57 o 1 11 0 1050.97 972.18 44.19 o 3 11 0 2299.58 2120.31 48.81 o -11 1 1 220.22 210.78 50.77 o -9 1 1 179.76 172.65 40.66 o -7 1 1 280.76 325.36 34.59 o -5 1 1 2090.31 1934.00 36.27 o -3 1 1 2995.13 3407.03 49.15 o -1 1 1 828.37 662.92 36.48 o 1 1 1 313.35 230.63 29.89 o 3 1 1 2254.16 2401.75 42.89 o 5 1 1 945.29 874.43 32.26 o 7 1 1 74.78 77.12 26.49 o 9 1 1 444.94 407.29 30.40 o 11 1 1 730.26 781.14 50.60 o -12 2 1 9620.43 9962.42 260.78 o -10 2 1 1081.28 986.63 51.74 o -8 2 1 5180.05 5080.69 65.84 o -6 2 1 8789.93 8453.97 64.37 o -4 2 1 14096.36 14248.13 551.35 o -2 2 1 42260.41 43524.36 189.47 o 0 2 1 354.66 248.53 27.95 o 2 2 1 29386.92 28568.54 189.51 o 4 2 1 5989.48 5986.59 68.72 o 6 2 1 14187.65 13773.59 144.93 o 8 2 1 5175.39 5269.85 54.86 o 10 2 1 547.31 517.31 40.10 o -11 3 1 2983.74 3010.54 92.39 o -9 3 1 12373.76 12210.54 159.67 o -7 3 1 90.21 84.90 28.70 o -5 3 1 26014.95 26356.11 230.00 o -3 3 1 22568.40 24019.19 176.43 o -1 3 1 22499.69 21501.09 628.82 o 3 3 1 8672.55 8863.93 82.75 o 5 3 1 39628.18 40386.04 439.46 o 7 3 1 236.31 248.37 33.98 o 9 3 1 6374.30 6550.07 195.52 o 11 3 1 1362.69 1451.93 68.94 o -12 4 1 2022.76 2049.21 111.03 o -10 4 1 204.74 249.71 46.93 o -8 4 1 18.10 43.55 57.67 o -6 4 1 275.74 380.74 47.20 o -4 4 1 344.41 346.84 26.27 o -2 4 1 2942.98 2962.15 34.33 o 0 4 1 3414.44 3430.91 55.88 o 2 4 1 3106.38 3084.61 36.60 o 4 4 1 190.72 204.27 25.34 o 6 4 1 1008.30 971.16 29.55 o 8 4 1 241.86 283.20 37.60 o 10 4 1 391.91 396.98 44.48 o -11 5 1 79.88 92.82 60.18 o -9 5 1 165.82 155.83 47.14 o -7 5 1 147.53 149.17 42.30 o -5 5 1 265.73 252.63 28.42 o -3 5 1 140.58 165.24 23.39 o -1 5 1 1376.78 1374.13 26.85 o 1 5 1 296.97 256.16 26.34 o 3 5 1 227.23 249.68 24.58 o 5 5 1 638.59 643.05 26.77 o 7 5 1 79.92 56.02 33.53 o 9 5 1 99.04 64.09 38.32 o -10 6 1 225.87 196.80 55.51 o -8 6 1 62.68 69.39 43.02 o -6 6 1 174.12 115.71 34.78 o -4 6 1 490.07 505.68 27.32 o -2 6 1 689.56 653.11 24.60 o 0 6 1 1020.64 993.42 25.49 o 2 6 1 44.37 26.50 22.19 o 4 6 1 106.77 98.68 22.47 o 6 6 1 50.83 66.44 28.63 o 8 6 1 190.39 230.40 38.57 o 10 6 1 189.68 151.23 85.17 o -9 7 1 2885.35 2663.42 153.72 o -7 7 1 524.80 561.65 42.06 o -5 7 1 14778.76 15463.14 283.52 o -3 7 1 781.30 785.68 27.70 o -1 7 1 6313.90 6163.88 69.51 o 1 7 1 8960.06 8572.19 88.67 o 3 7 1 1506.05 1581.70 30.57 o 5 7 1 6435.33 6517.06 110.04 o 7 7 1 1387.29 1456.88 42.40 o 9 7 1 5472.48 5413.16 502.81 o -8 8 1 4304.14 4180.44 68.90 o -6 8 1 2815.91 2739.77 86.79 o -4 8 1 3078.19 3115.87 60.71 o -2 8 1 19343.20 19147.80 156.22 o 0 8 1 141.46 155.79 26.32 o 2 8 1 8657.48 8725.46 135.02 o 4 8 1 3017.25 2894.08 38.06 o 6 8 1 8120.78 8479.67 64.83 o 8 8 1 1647.31 1571.76 60.51 o -7 9 1 2025.95 2021.79 104.64 o -5 9 1 3781.35 3950.44 122.16 o -3 9 1 128.25 84.27 26.77 o -1 9 1 145.56 159.82 29.58 o 1 9 1 10.25 -6.66 27.46 o 3 9 1 31.78 14.14 29.64 o 5 9 1 2504.78 2548.31 46.17 o 7 9 1 520.20 515.94 74.21 o -6 10 1 20.18 36.33 54.86 o -4 10 1 14.76 23.79 35.42 o -2 10 1 1916.26 2172.63 65.04 o 0 10 1 100.98 85.60 35.56 o 2 10 1 181.34 245.31 35.30 o 4 10 1 131.57 211.21 41.63 o -3 11 1 0.67 28.23 43.18 o -1 11 1 17.66 7.84 41.69 o 1 11 1 902.91 884.29 46.43 o 3 11 1 93.58 69.75 48.75 o -12 0 2 296.10 329.30 80.07 o -10 0 2 11349.18 11719.49 521.04 o -8 0 2 5321.53 5245.28 95.43 o -6 0 2 23407.09 24016.09 374.55 o -4 0 2 29507.92 31049.10 434.49 o -2 0 2 620.30 551.09 34.86 o 0 0 2 49821.27 51134.03 173.65 o 2 0 2 21986.09 23831.58 109.40 o 4 0 2 27798.70 28415.24 559.83 o 6 0 2 875.85 916.50 38.50 o 8 0 2 7877.13 7666.50 73.75 o 10 0 2 11972.26 11735.89 101.32 o -11 1 2 429.77 432.01 48.33 o -9 1 2 26.91 35.17 32.68 o -7 1 2 18894.03 19153.04 149.98 o -5 1 2 35.18 50.17 23.65 o -1 1 2 1923.06 1925.01 30.54 o 1 1 2 12409.84 12329.47 112.44 o 3 1 2 4041.21 3921.84 37.79 o 5 1 2 27.62 60.08 25.29 o 7 1 2 6808.88 6875.89 49.29 o 9 1 2 55.40 45.26 33.05 o -12 2 2 915.09 937.07 69.14 o -10 2 2 1356.85 1273.17 52.87 o -8 2 2 215.68 253.51 26.03 o -6 2 2 1564.61 1661.21 35.25 o -4 2 2 1280.99 1285.20 31.82 o -2 2 2 9.73 5.21 20.45 o 0 2 2 1689.69 1998.01 29.49 o 2 2 2 823.51 892.49 28.42 o 4 2 2 3001.93 2905.70 36.57 o 6 2 2 1098.80 1090.52 29.43 o 8 2 2 586.30 595.02 28.04 o 10 2 2 415.68 433.09 41.69 o -11 3 2 0.45 3.01 49.28 o -9 3 2 82.89 53.17 36.86 o -7 3 2 559.85 532.39 34.64 o -5 3 2 618.53 654.58 28.91 o -3 3 2 288.59 369.56 27.41 o -1 3 2 2684.78 2762.10 34.30 o 1 3 2 1262.01 1344.92 29.77 o 3 3 2 177.87 175.86 23.70 o 5 3 2 607.67 576.47 27.22 o 7 3 2 451.55 413.18 29.06 o 9 3 2 94.19 56.89 35.18 o -12 4 2 162.09 118.66 63.92 o -10 4 2 1807.20 1826.58 56.35 o -8 4 2 788.79 739.78 42.52 o -6 4 2 1909.47 1902.55 34.51 o -4 4 2 1305.64 1201.30 34.88 o -2 4 2 174.70 156.16 23.86 o 0 4 2 9849.77 9760.13 56.46 o 2 4 2 133.07 166.26 25.09 o 4 4 2 4751.50 4599.28 53.05 o 6 4 2 556.57 499.35 27.47 o 8 4 2 182.65 209.76 34.55 o 10 4 2 732.97 712.47 46.88 o -11 5 2 4484.90 4180.76 105.20 o -9 5 2 2177.80 2198.89 74.66 o -7 5 2 18528.34 18518.07 121.70 o -5 5 2 2868.52 2944.11 43.35 o -3 5 2 23204.46 23157.39 370.68 o -1 5 2 3599.07 3337.35 34.85 o 1 5 2 15066.39 14768.02 143.74 o 3 5 2 23890.21 23387.82 284.62 o 5 5 2 1360.83 1373.55 30.99 o 7 5 2 8595.54 8655.30 70.71 o 9 5 2 1838.59 1702.70 50.51 o -10 6 2 885.45 935.40 80.83 o -8 6 2 851.03 869.61 36.86 o -6 6 2 7883.71 7962.46 177.75 o -4 6 2 1531.55 1630.57 26.20 o -2 6 2 1196.47 1237.84 24.84 o 0 6 2 19075.85 18718.60 276.92 o 2 6 2 732.09 735.05 23.34 o 4 6 2 2831.80 3024.40 37.21 o 6 6 2 93.30 93.38 30.05 o 8 6 2 1801.66 1887.73 47.61 o -9 7 2 98.38 90.18 51.13 o -7 7 2 785.84 831.38 37.20 o -5 7 2 380.72 401.60 27.40 o -3 7 2 910.22 973.70 28.14 o -1 7 2 597.10 585.63 21.88 o 1 7 2 62.17 66.50 29.44 o 3 7 2 1209.11 1224.63 32.91 o 5 7 2 561.41 594.93 34.14 o 7 7 2 68.08 96.27 42.18 o -8 8 2 439.32 470.00 46.04 o -6 8 2 172.96 168.02 33.84 o -4 8 2 252.95 261.85 25.21 o -2 8 2 722.06 751.76 25.66 o 0 8 2 563.87 624.20 25.90 o 2 8 2 65.70 86.44 22.18 o 4 8 2 670.72 737.03 34.10 o 6 8 2 556.56 559.23 40.11 o -7 9 2 1620.16 1685.06 49.66 o -5 9 2 9.81 7.78 33.53 o -3 9 2 711.72 798.77 31.76 o -1 9 2 122.04 139.80 24.42 o 1 9 2 626.11 752.31 32.51 o 3 9 2 440.25 482.24 28.82 o 5 9 2 4.92 -9.45 36.11 o -6 10 2 2557.41 2528.79 53.17 o -4 10 2 5754.78 6021.91 93.23 o -2 10 2 1663.95 1780.13 34.44 o 0 10 2 7295.75 7433.82 171.94 o 2 10 2 998.64 1045.82 42.35 o 4 10 2 8809.77 9032.03 186.45 o -3 11 2 1800.01 1537.37 40.80 o -1 11 2 136.10 126.13 50.47 o 1 11 2 1883.00 1548.99 46.32 o -11 1 3 24.34 31.76 37.16 o -9 1 3 74.60 83.04 29.55 o -7 1 3 637.81 654.48 26.58 o -5 1 3 2618.92 2519.38 32.07 o -3 1 3 1852.08 2022.99 30.47 o -1 1 3 259.58 214.69 21.97 o 1 1 3 401.89 330.18 24.51 o 3 1 3 172.41 200.34 22.29 o 5 1 3 5.78 -4.88 29.15 o 7 1 3 150.99 155.79 29.14 o 9 1 3 995.94 972.24 46.88 o -12 2 3 6727.93 6565.71 95.55 o -10 2 3 1417.96 1421.91 40.33 o -8 2 3 10635.50 11077.33 143.67 o -6 2 3 2272.31 2266.24 31.57 o -4 2 3 5036.05 4700.31 80.88 o -2 2 3 29989.47 29695.78 370.19 o 0 2 3 2988.58 2835.00 32.71 o 2 2 3 14129.96 14055.17 116.27 o 4 2 3 875.65 848.25 25.41 o 6 2 3 10853.43 10681.35 60.38 o 8 2 3 3352.31 3278.62 44.45 o -11 3 3 3599.67 3579.38 144.26 o -9 3 3 13435.37 13562.67 336.77 o -7 3 3 105.09 125.99 30.37 o -5 3 3 13154.82 13102.99 130.32 o -3 3 3 5176.82 5254.66 108.12 o -1 3 3 29112.15 29113.29 132.63 o 1 3 3 4096.21 4072.53 35.05 o 3 3 3 1897.24 1992.88 28.26 o 5 3 3 14204.84 14478.55 80.35 o 7 3 3 1620.72 1693.65 37.18 o 9 3 3 6529.46 5923.62 277.79 o -10 4 3 60.04 43.74 37.37 o -8 4 3 1464.57 1475.04 57.87 o -6 4 3 286.13 258.29 26.29 o -4 4 3 67.95 38.77 24.43 o -2 4 3 4932.36 4947.49 37.74 o 0 4 3 421.07 402.87 23.15 o 2 4 3 796.76 794.42 23.69 o 4 4 3 609.40 579.43 31.04 o 6 4 3 1265.75 1331.29 36.16 o 8 4 3 21.00 7.90 39.63 o -11 5 3 164.85 139.37 67.41 o -9 5 3 14.48 48.49 37.15 o -7 5 3 3.72 19.74 29.20 o -5 5 3 1889.44 1839.68 33.99 o -3 5 3 277.57 289.15 25.48 o -1 5 3 5.35 -4.26 21.95 o 1 5 3 1200.32 1111.28 26.78 o 3 5 3 33.09 24.24 25.49 o 5 5 3 56.97 97.44 27.90 o 7 5 3 52.05 29.83 31.83 o -10 6 3 250.27 224.81 68.13 o -8 6 3 21.30 52.68 39.52 o -6 6 3 13.16 6.41 26.03 o -4 6 3 35.24 15.55 28.73 o -2 6 3 29.93 27.53 45.95 o 0 6 3 376.10 417.04 28.33 o 2 6 3 311.82 317.76 30.71 o 4 6 3 857.73 800.41 30.45 o 6 6 3 6.17 -8.66 30.78 o -9 7 3 4402.60 4162.08 92.23 o -7 7 3 470.67 452.88 32.34 o -5 7 3 7530.94 7496.56 104.63 o -3 7 3 804.59 792.78 32.27 o -1 7 3 8832.88 8975.63 174.10 o 1 7 3 2984.94 2903.32 57.85 o 3 7 3 1500.26 1537.04 30.70 o 5 7 3 4843.90 4691.14 130.52 o 7 7 3 598.03 448.49 68.63 o -8 8 3 4177.71 3881.36 61.86 o -6 8 3 1892.43 1904.61 40.59 o -4 8 3 2983.78 2945.38 35.63 o -2 8 3 9508.63 9235.25 131.60 o 0 8 3 1057.26 1075.51 26.62 o 2 8 3 9899.32 10099.80 161.46 o 4 8 3 126.81 84.76 36.17 o -7 9 3 714.78 645.85 41.79 o -5 9 3 171.72 167.35 32.54 o -3 9 3 11.52 12.20 28.44 o -1 9 3 3555.66 3599.02 35.89 o 1 9 3 344.93 373.67 31.06 o 3 9 3 258.69 286.14 37.14 o -4 10 3 103.74 126.25 37.06 o -2 10 3 325.85 405.42 34.97 o 0 10 3 5.93 35.91 31.75 o 2 10 3 940.37 875.36 37.64 o -12 0 4 1665.79 1600.50 148.06 o -10 0 4 5923.49 6252.66 154.91 o -8 0 4 993.19 1077.71 45.63 o -6 0 4 23610.50 23869.28 235.23 o -4 0 4 14681.50 14509.52 177.51 o -2 0 4 1358.34 1313.86 37.10 o 0 0 4 22791.02 22799.66 529.67 o 2 0 4 3842.79 4005.45 111.87 o 4 0 4 17380.99 17516.81 184.51 o 6 0 4 2110.72 2177.92 49.09 o -11 1 4 1394.68 1414.76 44.05 o -9 1 4 51.04 48.99 27.81 o -7 1 4 3242.03 3327.42 44.13 o -5 1 4 355.90 361.74 22.52 o -3 1 4 12927.86 12836.21 49.10 o -1 1 4 532.39 579.00 23.66 o 1 1 4 1540.20 1535.41 26.53 o 3 1 4 5948.87 6134.70 50.91 o 5 1 4 258.69 277.41 27.37 o 7 1 4 1209.33 1285.68 41.23 o -10 2 4 3.06 -18.04 32.76 o -8 2 4 0.95 1.53 26.96 o -6 2 4 86.84 96.08 27.95 o -4 2 4 616.41 583.96 22.67 o -2 2 4 40.47 54.27 22.19 o 0 2 4 976.04 910.35 26.99 o 2 2 4 2422.33 2563.07 71.98 o 4 2 4 85.83 77.80 26.57 o 6 2 4 56.42 58.22 35.69 o -11 3 4 295.12 262.41 45.16 o -9 3 4 449.29 453.11 38.16 o -7 3 4 129.10 122.41 29.69 o -5 3 4 562.58 563.29 30.22 o -3 3 4 503.94 436.99 22.40 o -1 3 4 79.29 81.37 20.29 o 1 3 4 17.57 17.34 25.72 o 3 3 4 739.13 695.18 27.49 o 5 3 4 187.97 193.32 34.13 o 7 3 4 12.99 38.74 40.91 o -10 4 4 3235.78 3245.56 90.05 o -8 4 4 28.47 57.82 35.53 o -6 4 4 641.03 635.19 28.69 o -4 4 4 2498.51 2516.13 35.06 o -2 4 4 699.56 644.78 28.95 o 0 4 4 1550.39 1532.97 33.30 o 2 4 4 93.23 124.91 27.25 o 4 4 4 5368.53 5494.03 42.80 o 6 4 4 26.97 8.66 36.91 o -9 5 4 650.92 677.13 38.81 o -7 5 4 15302.84 15600.75 94.31 o -5 5 4 2468.90 2454.01 70.63 o -3 5 4 14126.95 14385.60 167.49 o -1 5 4 2231.97 2270.39 62.83 o 1 5 4 9501.93 9509.54 121.82 o 3 5 4 7189.06 7395.48 62.17 o 5 5 4 2942.64 2940.94 64.14 o -10 6 4 2831.05 2761.64 94.52 o -8 6 4 314.40 261.31 33.49 o -6 6 4 3715.21 3999.01 83.09 o -4 6 4 5788.09 5915.52 101.83 o -2 6 4 55.51 83.24 30.03 o 0 6 4 2160.66 2275.34 68.05 o 2 6 4 409.26 433.43 33.64 o 4 6 4 6938.27 6979.46 48.56 o -9 7 4 398.41 338.37 49.33 o -7 7 4 967.75 989.22 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