#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:02:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180815 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/46/2014615.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_2014615_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 105.181 _cell_angle_gamma 90.000 _cell_length_a 10.1659 _cell_length_b 9.0096 _cell_length_c 5.4369 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.7518 _cod_data_source_file bc1062IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' ZNGE_2 Stoe IPDS measurement' _shelx_refln_list_code 4 _shelx_f_calc_maximum 299.96 _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 1838.38 1729.27 55.04 o 4 0 0 25676.51 22283.45 462.24 o 6 0 0 8518.79 8253.13 89.26 o 8 0 0 13877.00 12723.33 66.28 o 10 0 0 17949.25 17419.63 76.74 o 12 0 0 1291.21 1334.03 50.19 o 1 1 0 1142.73 1049.41 38.84 o 3 1 0 37147.53 37684.56 389.45 o 5 1 0 9670.54 9603.71 48.08 o 7 1 0 23006.42 22338.35 267.98 o 9 1 0 1832.51 1754.73 38.52 o 11 1 0 10132.24 10494.23 118.02 o 2 2 0 5054.61 5203.54 62.53 o 4 2 0 645.24 562.24 20.03 o 6 2 0 365.59 345.84 20.74 o 8 2 0 38.70 38.72 23.64 o 10 2 0 507.42 517.32 38.12 o 12 2 0 822.92 824.99 31.27 o 1 3 0 84.52 88.66 29.93 o 3 3 0 1654.09 1661.14 27.39 o 5 3 0 6358.02 6259.12 94.44 o 7 3 0 1874.50 1829.70 40.93 o 9 3 0 2200.96 2093.67 73.81 o 11 3 0 65.17 62.29 33.91 o 0 4 0 25577.06 31126.78 2578.85 o 2 4 0 4635.49 4676.41 132.36 o 4 4 0 24878.03 25028.33 385.40 o 6 4 0 486.84 520.09 21.23 o 8 4 0 1.75 -3.89 24.11 o 10 4 0 9246.49 8907.84 119.69 o 12 4 0 1197.16 1096.21 35.23 o 1 5 0 13815.66 15190.09 192.49 o 3 5 0 39055.05 43588.10 1048.47 o 5 5 0 2995.75 2874.90 95.35 o 7 5 0 48958.63 50670.77 1066.19 o 9 5 0 289.00 285.14 28.73 o 11 5 0 14306.81 13713.73 117.49 o 0 6 0 51366.15 61677.65 4651.32 o 2 6 0 4562.59 5036.14 214.27 o 4 6 0 9143.48 9593.65 274.21 o 6 6 0 12.49 18.64 23.97 o 8 6 0 1007.64 1055.41 28.09 o 10 6 0 6471.00 6484.85 219.58 o 1 7 0 587.92 531.35 24.98 o 3 7 0 766.61 846.60 28.27 o 5 7 0 2060.74 2205.26 50.67 o 7 7 0 4418.71 4540.73 140.58 o 9 7 0 395.19 444.13 32.34 o 0 8 0 73.49 64.20 47.13 o 2 8 0 3670.56 3540.76 67.84 o 4 8 0 895.66 907.64 34.49 o 6 8 0 847.18 884.26 43.83 o 8 8 0 380.23 401.36 33.05 o 1 9 0 198.94 183.57 24.39 o 3 9 0 3129.69 3079.54 35.15 o 5 9 0 3320.29 3401.61 111.62 o 7 9 0 8135.10 8385.45 543.39 o 0 10 0 26677.47 25625.95 561.15 o 2 10 0 621.15 563.39 29.00 o 4 10 0 14255.37 14173.44 272.35 o 6 10 0 406.88 432.17 35.62 o 1 11 0 180.34 164.61 29.16 o 3 11 0 4725.32 4425.42 101.06 o -13 1 1 333.81 321.08 36.59 o -11 1 1 1739.07 1766.61 29.93 o -9 1 1 2848.01 2808.71 31.35 o -7 1 1 5959.57 5623.21 84.93 o -5 1 1 12676.02 12431.92 257.07 o -3 1 1 11824.88 12678.25 270.11 o -1 1 1 2904.29 2887.69 80.54 o 1 1 1 378.81 329.87 25.41 o 3 1 1 6886.73 6354.77 59.78 o 5 1 1 6138.91 5752.51 34.98 o 7 1 1 3605.06 3437.82 43.59 o 9 1 1 4661.60 4447.21 65.58 o 11 1 1 3525.41 3697.68 37.66 o -12 2 1 22174.16 22011.75 301.06 o -10 2 1 534.59 526.96 30.48 o -8 2 1 9216.17 8974.02 160.12 o -6 2 1 15207.13 14101.50 186.44 o -4 2 1 3246.17 3119.47 66.34 o -2 2 1 89977.09 96263.14 2374.66 o 0 2 1 9446.93 9977.88 202.77 o 2 2 1 86915.46 89388.67 1211.89 o 4 2 1 326.37 329.50 20.70 o 6 2 1 26675.81 24705.68 402.20 o 8 2 1 6527.65 6470.68 63.52 o 12 2 1 10359.71 9534.64 95.15 o -11 3 1 160.33 171.83 25.55 o -9 3 1 29719.35 29194.27 619.92 o -7 3 1 9340.54 8872.47 165.72 o -5 3 1 64837.08 66811.63 3348.78 o -3 3 1 4936.08 5167.27 68.90 o -1 3 1 39939.07 46713.96 3829.47 o 3 3 1 666.70 669.96 22.70 o 5 3 1 77863.07 76180.63 678.90 o 7 3 1 2984.14 2928.52 81.88 o 9 3 1 20416.27 20292.57 763.97 o 11 3 1 372.31 384.57 28.39 o -12 4 1 5240.38 5118.32 105.58 o -10 4 1 1868.34 1822.06 49.98 o -8 4 1 229.58 244.19 25.83 o -6 4 1 841.52 822.17 25.75 o -4 4 1 74.39 82.66 25.61 o -2 4 1 12027.32 12177.82 317.99 o 0 4 1 16739.58 18599.45 90.66 o 2 4 1 14823.38 15230.67 107.01 o 4 4 1 2986.39 3002.70 29.15 o 6 4 1 2777.07 2703.54 26.28 o 8 4 1 242.94 244.75 21.84 o 10 4 1 704.21 762.75 29.46 o -9 5 1 604.45 576.35 49.55 o -7 5 1 423.45 422.99 27.30 o -5 5 1 421.29 464.29 25.49 o -3 5 1 75.06 57.20 30.54 o -1 5 1 2499.83 2686.05 58.39 o 1 5 1 735.12 761.49 48.70 o 3 5 1 1.07 -6.14 20.82 o 5 5 1 1082.99 1063.79 24.37 o 7 5 1 416.57 430.39 25.02 o 9 5 1 252.99 255.96 25.45 o 11 5 1 2.80 19.14 92.78 o -10 6 1 1122.26 1191.40 49.13 o -8 6 1 141.63 147.17 27.02 o -6 6 1 624.35 673.27 30.12 o -4 6 1 2060.41 2143.72 98.20 o -2 6 1 7591.32 7387.70 200.21 o 0 6 1 12864.08 13386.99 422.35 o 2 6 1 1138.63 1127.49 32.75 o 4 6 1 2075.47 2136.44 64.55 o 6 6 1 962.17 972.07 23.61 o 8 6 1 566.72 588.66 28.13 o 10 6 1 1206.69 1223.66 68.02 o -9 7 1 10037.04 10657.32 370.06 o -7 7 1 1675.02 1701.39 91.34 o -5 7 1 39625.79 44451.20 1910.51 o -3 7 1 997.23 976.85 26.86 o -1 7 1 11491.98 12015.88 300.08 o 1 7 1 9911.01 10582.09 332.92 o 3 7 1 37.54 88.96 27.79 o 5 7 1 18457.68 18448.08 271.97 o 7 7 1 754.45 820.59 26.14 o 9 7 1 18413.59 17883.12 187.87 o -8 8 1 5700.64 6023.46 361.00 o -6 8 1 3838.42 3940.05 164.19 o -4 8 1 71.74 68.46 39.23 o -2 8 1 35488.86 37408.26 519.03 o 0 8 1 3757.48 3720.06 128.47 o 2 8 1 24274.52 27221.52 925.89 o 4 8 1 310.87 324.58 25.66 o 6 8 1 13638.56 13976.51 240.87 o 8 8 1 2017.09 2004.63 59.80 o -7 9 1 4482.03 4560.33 308.04 o -5 9 1 9117.24 8716.47 354.24 o -3 9 1 529.46 478.60 28.79 o -1 9 1 836.34 750.22 30.82 o 1 9 1 60.43 79.31 24.40 o 3 9 1 237.24 279.09 26.70 o 5 9 1 5374.96 5477.43 108.84 o 7 9 1 2281.14 2290.38 75.56 o -6 10 1 64.28 66.12 32.71 o -4 10 1 667.03 632.99 33.13 o -2 10 1 3452.07 3186.02 62.70 o 0 10 1 1.59 9.45 25.77 o 2 10 1 412.22 404.54 29.06 o 4 10 1 1007.50 1080.46 49.35 o 6 10 1 1463.55 1506.36 47.16 o -5 11 1 149.95 120.51 57.45 o -3 11 1 1023.06 972.93 34.61 o -1 11 1 11.20 10.07 30.48 o 1 11 1 1002.82 875.88 34.84 o 3 11 1 1350.38 1258.50 41.49 o -12 0 2 1165.86 1159.89 45.42 o -10 0 2 26781.82 25577.04 418.91 o -8 0 2 766.23 729.62 34.76 o -6 0 2 26589.97 28282.00 135.41 o -4 0 2 52066.21 60762.47 6824.83 o -2 0 2 6847.00 8081.19 581.87 o 2 0 2 1592.53 1699.54 32.92 o 4 0 2 76262.46 64167.06 1688.51 o 6 0 2 657.61 599.56 29.86 o 8 0 2 8259.80 7991.72 699.26 o 10 0 2 14839.38 15148.56 158.02 o -13 1 2 448.94 479.00 39.19 o -11 1 2 1685.64 1684.55 36.42 o -9 1 2 1763.22 1679.23 73.18 o -7 1 2 45146.34 48806.82 280.85 o -5 1 2 9460.82 10122.50 220.20 o -3 1 2 15359.56 15877.67 323.19 o -1 1 2 52.80 54.01 17.86 o 1 1 2 14430.26 13044.88 180.81 o 3 1 2 9296.17 8219.38 88.79 o 5 1 2 3198.92 3073.71 40.98 o 7 1 2 20305.94 19382.58 552.34 o 9 1 2 3989.45 4125.60 32.63 o 11 1 2 7564.97 7601.80 107.99 o -12 2 2 1404.41 1387.69 37.23 o -10 2 2 2548.05 2231.62 84.78 o -8 2 2 770.30 736.93 31.60 o -6 2 2 808.09 844.27 33.87 o -4 2 2 2431.40 2687.99 118.25 o -2 2 2 853.02 844.05 48.79 o 0 2 2 67.52 52.91 16.00 o 2 2 2 4349.96 4247.83 78.55 o 4 2 2 7203.36 6599.96 52.99 o 6 2 2 1285.61 1254.57 20.90 o 8 2 2 441.06 428.07 23.44 o 10 2 2 338.53 379.16 28.79 o -11 3 2 51.93 48.51 28.75 o -9 3 2 2051.80 1989.73 63.07 o -7 3 2 40.68 48.63 23.62 o -5 3 2 2690.28 2781.80 155.85 o -3 3 2 582.16 725.53 69.87 o -1 3 2 7307.87 7156.78 273.11 o 1 3 2 687.02 710.22 22.90 o 3 3 2 338.73 410.24 48.21 o 5 3 2 2870.80 2831.91 48.04 o 7 3 2 12.23 28.31 23.35 o 9 3 2 1373.58 1410.95 32.31 o 11 3 2 245.55 308.04 67.85 o -12 4 2 4260.34 4136.87 122.46 o -10 4 2 8000.05 8072.47 237.37 o -8 4 2 83.05 96.41 32.48 o -6 4 2 1468.59 1598.86 113.34 o -4 4 2 4010.73 3604.89 59.73 o -2 4 2 2286.30 2523.48 283.82 o 0 4 2 34882.05 35788.07 1416.01 o 2 4 2 9242.67 9168.68 206.98 o 4 4 2 18985.93 18735.52 222.08 o 6 4 2 186.67 196.10 22.51 o 8 4 2 609.20 611.98 27.72 o 10 4 2 1274.59 1283.65 33.25 o -11 5 2 9070.23 9014.34 163.35 o -9 5 2 52.68 65.90 32.19 o -7 5 2 45167.64 50670.29 996.65 o -5 5 2 1688.38 1659.36 44.54 o -3 5 2 53857.91 53654.61 2018.33 o -1 5 2 111.53 102.36 28.80 o 1 5 2 15239.03 15054.13 216.61 o 3 5 2 32841.66 33668.20 726.70 o 5 5 2 42.38 64.35 24.12 o 7 5 2 23743.17 24526.45 157.08 o 9 5 2 1164.69 1246.58 39.79 o -10 6 2 5156.61 5547.19 110.98 o -8 6 2 17.67 47.42 43.59 o -6 6 2 5581.02 5816.03 51.81 o -4 6 2 4630.89 4859.62 604.02 o -2 6 2 7619.95 7722.63 170.00 o 0 6 2 35134.86 37716.79 515.82 o 2 6 2 1779.18 1825.12 35.74 o 4 6 2 13890.69 14407.21 212.82 o 6 6 2 1197.22 1201.16 50.46 o 8 6 2 1802.83 1934.39 32.91 o -9 7 2 613.04 676.60 53.33 o -7 7 2 3650.44 3700.93 117.01 o -5 7 2 631.38 631.45 32.96 o -3 7 2 1791.11 1793.96 60.56 o -1 7 2 694.02 719.45 61.28 o 1 7 2 998.88 1012.97 39.34 o 3 7 2 1817.51 1846.81 59.57 o 5 7 2 942.63 956.12 26.95 o 7 7 2 1303.10 1369.06 54.20 o -10 8 2 233.05 175.92 48.71 o -8 8 2 1367.03 1457.48 96.38 o -6 8 2 317.80 308.60 39.17 o -4 8 2 442.13 405.37 27.46 o -2 8 2 3868.45 3667.35 83.85 o 0 8 2 32.29 22.10 31.78 o 2 8 2 2004.05 2033.02 72.61 o 4 8 2 246.25 259.38 26.59 o 6 8 2 1905.72 1952.88 35.39 o -7 9 2 7781.25 7801.29 58.05 o -5 9 2 2291.43 2171.63 103.03 o -3 9 2 4629.13 4380.24 98.04 o -1 9 2 843.91 834.98 34.42 o 1 9 2 1472.77 1416.49 94.08 o 3 9 2 2360.46 2399.47 37.19 o 5 9 2 1842.19 1838.06 49.88 o -6 10 2 3052.29 3003.20 98.10 o -4 10 2 7213.56 6907.25 177.96 o -2 10 2 176.25 173.93 33.65 o 0 10 2 22461.37 22423.99 594.17 o 2 10 2 1102.77 1090.49 41.51 o 4 10 2 17243.95 18327.10 269.66 o -3 11 2 6715.78 6295.16 187.17 o -1 11 2 413.32 332.90 37.00 o 1 11 2 751.33 678.52 38.36 o -13 1 3 4.03 16.51 40.38 o -11 1 3 46.01 25.67 29.69 o -9 1 3 1210.81 1181.62 30.90 o -7 1 3 6456.86 7267.06 393.17 o -5 1 3 12715.09 13898.80 425.02 o -3 1 3 9302.46 9946.69 310.56 o -1 1 3 2584.21 2393.86 28.30 o 1 1 3 1.76 6.36 17.96 o 3 1 3 209.57 234.60 18.68 o 5 1 3 702.45 690.09 23.32 o 7 1 3 3101.17 3027.55 87.24 o 9 1 3 5241.05 5566.99 104.54 o -12 2 3 19411.80 19404.36 353.81 o -10 2 3 288.67 321.22 33.75 o -8 2 3 19785.77 20146.23 584.35 o -6 2 3 930.06 1000.79 30.85 o -4 2 3 2794.81 2778.30 97.09 o -2 2 3 55988.82 55694.87 2506.12 o 0 2 3 1126.24 1129.56 22.23 o 2 2 3 49000.64 44097.42 903.51 o 4 2 3 2946.75 2884.10 53.23 o 6 2 3 22865.61 21305.83 507.74 o 8 2 3 1543.13 1628.77 26.80 o 10 2 3 1111.81 1169.47 48.20 o -11 3 3 1256.80 1249.84 44.38 o -9 3 3 22951.94 22024.50 170.78 o -7 3 3 3282.54 3449.42 77.59 o -5 3 3 40927.22 41379.72 1934.60 o -3 3 3 997.20 1034.51 50.04 o -1 3 3 56515.43 54990.08 1469.79 o 1 3 3 2721.36 2381.90 89.35 o 3 3 3 435.58 469.50 19.60 o 5 3 3 21538.31 20930.82 103.48 o 7 3 3 187.56 197.91 24.39 o 9 3 3 20420.22 20289.15 184.52 o -12 4 3 3090.40 3172.93 113.04 o -10 4 3 985.65 1004.74 43.86 o -8 4 3 3750.39 3941.23 113.60 o -6 4 3 1258.89 1225.68 83.29 o -4 4 3 319.03 335.03 33.29 o -2 4 3 13531.76 13348.34 241.69 o 0 4 3 4647.20 4481.96 43.68 o 2 4 3 5588.91 5529.73 92.14 o 4 4 3 4200.47 4269.40 105.73 o 6 4 3 4757.74 4963.42 76.01 o 8 4 3 113.83 126.46 28.36 o -11 5 3 242.41 266.21 53.90 o -7 5 3 165.40 172.91 48.57 o -5 5 3 2922.20 2889.21 131.29 o -1 5 3 31.68 23.90 28.23 o 1 5 3 2075.21 2016.95 47.32 o 3 5 3 624.62 664.12 23.47 o 5 5 3 13.85 29.20 20.26 o 7 5 3 82.10 66.57 30.15 o -10 6 3 2733.89 2962.81 182.46 o -8 6 3 419.37 451.78 39.46 o -6 6 3 340.36 328.23 32.71 o -4 6 3 925.09 923.32 37.44 o -2 6 3 908.28 950.10 85.78 o 0 6 3 4064.03 4236.48 123.22 o 2 6 3 3153.12 3300.73 101.10 o 4 6 3 5755.86 5713.09 222.62 o 6 6 3 643.75 694.62 25.46 o -9 7 3 11556.36 11244.47 73.82 o -7 7 3 2236.08 2236.32 48.64 o -5 7 3 23466.34 20562.91 1394.08 o -3 7 3 655.04 646.74 61.43 o -1 7 3 19851.21 20768.19 835.77 o 1 7 3 891.38 843.41 38.07 o 3 7 3 953.50 983.55 45.47 o 5 7 3 11145.86 11600.55 386.43 o 7 7 3 663.19 711.28 33.23 o -8 8 3 7104.26 6724.97 192.29 o -6 8 3 1404.85 1379.66 56.51 o -4 8 3 1078.77 1044.23 67.47 o -2 8 3 14125.05 14236.84 369.99 o 0 8 3 735.98 856.13 70.69 o 2 8 3 27758.79 29615.54 515.74 o 4 8 3 3112.62 3150.68 97.14 o 6 8 3 8702.38 8604.16 233.24 o -7 9 3 3235.10 3158.43 50.13 o -5 9 3 2286.16 2334.26 162.99 o -3 9 3 885.39 798.66 39.78 o -1 9 3 6464.29 6627.01 482.11 o 1 9 3 460.42 469.40 37.04 o 3 9 3 465.28 436.16 33.06 o 5 9 3 3262.77 2974.04 76.93 o -6 10 3 348.50 261.99 44.27 o -4 10 3 286.23 335.58 39.82 o -2 10 3 1119.51 1043.33 42.08 o 0 10 3 401.52 389.09 35.48 o 2 10 3 1023.43 1044.29 51.01 o -12 0 4 830.43 725.73 54.25 o -10 0 4 20688.05 21993.73 1410.18 o -8 0 4 147.87 169.77 43.05 o -6 0 4 27334.93 27887.80 508.46 o -4 0 4 17345.27 17099.92 124.55 o -2 0 4 74.30 64.83 30.15 o 0 0 4 45192.26 45599.62 542.34 o 2 0 4 1212.21 1235.75 30.06 o 4 0 4 47545.91 45586.17 684.08 o 6 0 4 36.04 64.84 32.84 o 8 0 4 8544.83 8369.13 194.98 o -11 1 4 1983.70 2012.14 42.19 o -9 1 4 1292.71 1330.28 34.39 o -7 1 4 12377.17 13743.19 445.63 o -5 1 4 1702.60 1751.13 45.43 o -3 1 4 32559.60 34260.96 1452.25 o -1 1 4 7204.76 7037.81 126.33 o 1 1 4 4910.82 4820.57 29.45 o 3 1 4 5516.89 5369.25 47.27 o 5 1 4 18.85 32.89 24.41 o 7 1 4 5925.59 6145.86 60.18 o -12 2 4 2213.29 2170.03 50.57 o -10 2 4 334.13 359.98 34.57 o -8 2 4 16.20 28.05 36.22 o -6 2 4 283.68 295.95 32.79 o -4 2 4 807.13 787.67 33.77 o -2 2 4 165.88 185.57 19.84 o 0 2 4 3974.25 3769.40 36.21 o 2 2 4 5119.94 5003.76 68.76 o 4 2 4 750.67 701.71 21.96 o 6 2 4 21.68 42.25 27.58 o 8 2 4 104.02 84.05 44.08 o -11 3 4 371.03 375.95 40.74 o -9 3 4 1017.26 1011.84 41.79 o -7 3 4 558.86 590.53 57.83 o -5 3 4 3302.88 3594.96 222.89 o -3 3 4 48.38 74.99 24.00 o -1 3 4 1583.04 1553.96 34.61 o 1 3 4 3.12 -9.83 24.62 o 3 3 4 627.23 640.63 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