#------------------------------------------------------------------------------ #$Date: 2022-01-07 01:12:38 +0200 (Fri, 07 Jan 2022) $ #$Revision: 271912 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/39/2243992.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_2243992 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.7761 _cell_length_b 11.3876 _cell_length_c 11.8654 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file zn20111sup4.hkl _cod_data_source_block 1 _shelx_title ' pats13_b.res in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 196.89 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 38767.63 38202.48 1343.26 o 4 0 0 14692.15 13980.08 166.36 o 6 0 0 4860.27 5290.94 132.51 o 8 0 0 3316.43 3841.84 173.48 o 10 0 0 18.90 45.73 28.14 o 1 1 0 1739.64 1515.45 222.98 o 2 1 0 196.04 258.30 9.17 o 3 1 0 7753.14 8474.38 278.11 o 4 1 0 1122.86 1145.11 37.29 o 5 1 0 3403.83 3465.86 46.41 o 6 1 0 1093.09 1262.38 49.62 o 7 1 0 781.84 899.00 47.14 o 8 1 0 691.20 908.21 53.28 o 9 1 0 255.11 318.69 38.93 o 10 1 0 57.85 19.72 10.65 o 0 2 0 4283.94 4182.16 204.21 o 1 2 0 1.39 9.87 2.78 o 2 2 0 10922.30 10802.33 94.40 o 3 2 0 122.70 139.12 8.52 o 4 2 0 8797.25 9145.32 190.21 o 5 2 0 2451.01 2653.96 59.05 o 6 2 0 1717.20 1674.32 57.12 o 7 2 0 280.17 345.77 28.95 o 8 2 0 192.52 196.60 27.48 o 9 2 0 142.25 172.59 27.38 o 10 2 0 106.86 58.23 20.86 o 1 3 0 29357.81 29237.06 773.46 o 2 3 0 143.28 154.73 14.60 o 3 3 0 19775.35 19643.79 800.46 o 4 3 0 30.32 45.89 6.05 o 5 3 0 5630.54 5950.57 234.98 o 6 3 0 24.89 21.61 6.96 o 7 3 0 1224.66 1326.51 89.77 o 8 3 0 8.30 9.71 6.27 o 9 3 0 276.36 295.32 46.80 o 10 3 0 13.30 11.52 11.62 o 0 4 0 401.55 320.16 21.92 o 1 4 0 92.70 84.81 10.03 o 2 4 0 226.48 180.68 22.44 o 3 4 0 2910.89 2929.34 76.67 o 4 4 0 509.17 492.11 27.03 o 5 4 0 473.48 474.75 23.48 o 6 4 0 523.87 409.92 64.06 o 7 4 0 476.58 604.16 40.68 o 8 4 0 132.28 160.48 24.96 o 9 4 0 61.59 71.45 19.60 o 1 5 0 1639.23 1404.26 112.81 o 2 5 0 35.31 29.37 9.01 o 3 5 0 939.62 899.13 28.35 o 4 5 0 238.08 230.41 20.08 o 5 5 0 827.89 813.88 36.74 o 6 5 0 161.48 152.35 14.72 o 7 5 0 112.40 132.84 19.49 o 8 5 0 83.65 85.62 16.26 o 9 5 0 44.30 25.81 9.40 o 0 6 0 3019.83 3214.60 101.83 o 1 6 0 170.77 200.00 26.85 o 2 6 0 549.34 481.54 42.89 o 3 6 0 198.49 198.05 30.61 o 4 6 0 646.64 551.91 59.14 o 5 6 0 48.96 63.85 11.64 o 6 6 0 48.02 40.29 7.59 o 7 6 0 47.98 46.41 11.35 o 8 6 0 51.47 48.55 10.23 o 9 6 0 0.84 11.49 6.49 o 1 7 0 54.04 51.95 11.78 o 2 7 0 889.77 929.76 65.21 o 3 7 0 4.76 -4.28 7.69 o 4 7 0 23.75 31.55 12.48 o 5 7 0 0.66 4.88 4.12 o 6 7 0 1.87 7.76 4.36 o 7 7 0 48.38 58.27 15.50 o 8 7 0 59.22 46.45 18.09 o 0 8 0 516.15 470.38 69.49 o 1 8 0 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1372.29 1623.50 37.70 o 4 0 1 693.25 796.55 21.03 o 5 0 1 383.22 409.37 12.83 o 6 0 1 323.83 307.34 32.52 o 7 0 1 193.81 208.43 22.22 o 8 0 1 241.00 262.35 31.30 o 9 0 1 42.75 0.98 29.55 o 10 0 1 0.19 -11.37 11.37 o -10 1 1 2.57 15.71 18.59 o -9 1 1 135.15 152.73 26.16 o -8 1 1 27.50 23.60 7.46 o -7 1 1 135.53 170.11 22.06 o -6 1 1 561.45 546.34 28.85 o -5 1 1 547.31 575.23 23.00 o -4 1 1 538.48 547.94 18.76 o -3 1 1 887.45 914.64 30.24 o -2 1 1 4463.11 4556.36 125.33 o -1 1 1 5169.15 4830.19 472.68 o 1 1 1 5897.44 6147.06 590.71 o 2 1 1 3783.50 3853.33 118.48 o 3 1 1 894.32 908.00 40.18 o 4 1 1 456.36 453.68 20.68 o 5 1 1 638.57 603.44 34.08 o 6 1 1 550.68 518.40 31.95 o 7 1 1 132.14 93.22 22.95 o 8 1 1 34.27 39.04 8.63 o 9 1 1 169.64 213.69 33.13 o 10 1 1 6.49 4.49 23.28 o -10 2 1 61.92 55.47 20.13 o -9 2 1 2.76 7.79 6.44 o -8 2 1 541.87 623.40 45.08 o -7 2 1 179.69 207.20 22.68 o -6 2 1 1423.53 1488.38 53.43 o -5 2 1 440.67 467.98 24.38 o -4 2 1 1185.47 1179.21 42.34 o -3 2 1 158.79 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14.59 o -9 4 1 54.08 44.58 13.36 o -8 4 1 69.80 77.46 17.34 o -7 4 1 59.45 46.00 15.02 o -6 4 1 348.05 209.37 51.56 o -5 4 1 561.05 509.99 25.84 o -4 4 1 547.22 615.28 29.88 o -3 4 1 1456.10 1438.37 57.96 o -2 4 1 197.25 200.07 23.66 o -1 4 1 3895.58 3834.12 255.51 o 0 4 1 1277.95 1428.50 34.62 o 1 4 1 3915.59 3991.87 100.41 o 2 4 1 188.22 215.61 16.16 o 3 4 1 1349.15 1370.39 39.15 o 4 4 1 537.88 531.42 55.91 o 5 4 1 580.78 572.55 29.36 o 6 4 1 398.42 262.63 56.22 o 7 4 1 72.08 78.13 15.59 o 8 4 1 74.30 55.75 18.42 o 9 4 1 58.54 38.40 17.05 o -9 5 1 271.10 253.77 66.90 o -8 5 1 285.50 266.11 35.54 o -7 5 1 749.84 801.68 47.13 o -6 5 1 1057.62 903.46 99.19 o -5 5 1 2093.99 1874.85 103.16 o -4 5 1 2195.21 2006.83 92.40 o -3 5 1 3991.97 4084.01 261.64 o -2 5 1 2886.96 2537.51 234.75 o -1 5 1 5494.20 5432.74 280.47 o 0 5 1 5099.71 4758.74 321.86 o 1 5 1 5529.83 4852.48 121.14 o 2 5 1 2865.81 2985.88 138.75 o 3 5 1 4035.53 3847.27 54.90 o 4 5 1 2157.69 1705.72 195.27 o 5 5 1 1886.07 1875.32 61.57 o 6 5 1 1007.30 888.54 72.29 o 7 5 1 691.21 780.68 47.69 o 8 5 1 314.42 343.94 43.66 o 9 5 1 268.87 224.55 66.33 o -9 6 1 99.66 91.71 21.89 o -8 6 1 274.05 284.90 36.30 o -7 6 1 379.66 359.52 42.39 o -6 6 1 1151.75 1076.20 106.90 o -5 6 1 1733.01 1398.73 216.99 o -4 6 1 1820.63 1772.82 72.39 o -3 6 1 6195.75 6088.58 183.39 o -2 6 1 4890.39 4126.69 405.74 o -1 6 1 6914.41 6288.38 466.97 o 0 6 1 5604.60 5250.44 104.45 o 1 6 1 6469.93 5664.39 204.88 o 2 6 1 4662.74 4408.41 131.84 o 3 6 1 6242.90 5304.96 693.80 o 4 6 1 1882.72 1270.48 216.56 o 5 6 1 1732.66 1616.33 100.86 o 6 6 1 1249.81 1085.77 120.46 o 7 6 1 416.90 426.92 35.12 o 8 6 1 299.19 356.17 40.96 o 9 6 1 87.57 62.29 25.13 o -8 7 1 26.50 24.49 12.26 o -7 7 1 121.74 146.14 24.25 o -6 7 1 221.87 255.70 30.42 o -5 7 1 376.05 365.62 48.26 o -4 7 1 228.11 204.29 39.38 o -3 7 1 36.49 66.83 17.71 o -2 7 1 67.17 69.96 18.78 o -1 7 1 235.05 258.85 19.18 o 0 7 1 493.15 528.88 37.01 o 1 7 1 232.54 240.81 26.44 o 2 7 1 71.52 65.92 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88.35 o 4 9 1 750.21 707.68 84.06 o 5 9 1 428.71 382.78 92.99 o 6 9 1 110.75 118.43 26.65 o 7 9 1 157.80 160.27 33.68 o -6 10 1 163.95 253.50 43.53 o -5 10 1 45.84 77.24 22.69 o -4 10 1 224.24 273.60 38.69 o -3 10 1 32.48 27.02 15.19 o -2 10 1 90.35 105.60 22.11 o -1 10 1 213.42 224.50 31.21 o 0 10 1 6.62 15.11 11.26 o 1 10 1 203.91 226.33 40.78 o 2 10 1 110.94 144.59 26.90 o 3 10 1 19.96 26.69 16.69 o 4 10 1 198.72 197.00 25.53 o 5 10 1 42.82 40.35 16.79 o 6 10 1 166.31 256.34 50.84 o -6 11 1 73.88 72.88 24.59 o -5 11 1 81.03 48.87 39.21 o -4 11 1 237.95 285.69 43.42 o -3 11 1 233.16 254.13 39.59 o -2 11 1 469.78 570.91 55.37 o -1 11 1 177.57 176.87 32.09 o 0 11 1 102.26 124.10 34.54 o 1 11 1 189.68 200.57 42.42 o 2 11 1 450.26 529.30 55.74 o 3 11 1 206.35 221.03 36.78 o 4 11 1 245.64 214.30 74.73 o 5 11 1 83.23 61.57 20.95 o 6 11 1 80.60 105.06 34.69 o -4 12 1 77.89 94.18 24.75 o -3 12 1 10.65 -4.93 10.81 o -2 12 1 131.34 147.35 28.25 o -1 12 1 55.89 78.90 31.70 o 0 12 1 77.36 107.08 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3180.48 2599.53 203.52 o 5 1 2 132.34 145.53 15.53 o 6 1 2 813.57 804.84 45.30 o 7 1 2 536.75 538.28 37.97 o 8 1 2 43.47 55.41 13.75 o 9 1 2 190.18 241.77 32.03 o 10 1 2 134.91 105.97 47.11 o -10 2 2 62.41 53.41 16.98 o -9 2 2 92.57 67.54 21.44 o -8 2 2 99.82 126.82 19.74 o -7 2 2 726.99 729.00 35.34 o -6 2 2 1115.52 1186.95 43.94 o -5 2 2 1766.27 1751.86 47.55 o -4 2 2 1471.64 1517.95 41.72 o -3 2 2 4270.98 4654.27 270.42 o -2 2 2 2813.49 3055.70 83.17 o -1 2 2 12208.82 13020.86 234.39 o 0 2 2 142.84 154.49 6.40 o 1 2 2 13473.65 13355.82 348.56 o 2 2 2 3099.77 3320.51 94.41 o 3 2 2 4013.02 3916.58 66.70 o 4 2 2 1371.85 1457.60 55.98 o 5 2 2 1863.17 1894.19 67.74 o 6 2 2 1139.13 1170.64 43.77 o 7 2 2 627.15 663.14 46.78 o 8 2 2 99.33 133.92 22.82 o 9 2 2 124.74 130.73 23.72 o 10 2 2 69.53 123.89 26.59 o -10 3 2 144.18 106.60 45.29 o -9 3 2 36.43 14.89 12.59 o -8 3 2 699.77 700.29 131.01 o -7 3 2 34.17 17.84 12.01 o -6 3 2 2299.69 2365.11 62.62 o -5 3 2 527.05 501.07 25.35 o -4 3 2 6018.77 5906.60 155.36 o -3 3 2 3.68 6.97 2.81 o -2 3 2 14417.81 14197.86 350.15 o -1 3 2 689.86 693.24 18.76 o 0 3 2 19342.72 19613.25 687.98 o 1 3 2 699.62 648.48 23.03 o 2 3 2 14706.89 14176.89 541.13 o 3 3 2 3.70 14.53 3.34 o 4 3 2 5877.80 5757.98 198.11 o 5 3 2 492.18 509.52 27.30 o 6 3 2 2186.80 1974.79 253.88 o 7 3 2 42.01 34.99 7.89 o 8 3 2 759.51 899.19 62.15 o 9 3 2 41.06 43.12 14.94 o 10 3 2 144.06 118.20 27.23 o -9 4 2 67.22 40.33 15.34 o -8 4 2 170.15 166.54 34.30 o -7 4 2 173.42 223.89 24.18 o -6 4 2 904.51 825.59 54.81 o -5 4 2 619.07 558.95 47.68 o -4 4 2 1311.80 1293.73 47.75 o -3 4 2 584.26 548.75 36.38 o -2 4 2 6419.05 6975.83 186.60 o -1 4 2 2720.07 2597.73 167.70 o 0 4 2 5130.73 5252.39 135.84 o 1 4 2 2653.24 2086.74 350.18 o 2 4 2 6810.05 6934.53 91.62 o 3 4 2 637.20 590.87 35.00 o 4 4 2 1428.28 1357.08 47.74 o 5 4 2 594.80 559.27 32.69 o 6 4 2 899.01 710.12 115.47 o 7 4 2 165.30 169.99 18.80 o 8 4 2 158.90 176.52 26.84 o 9 4 2 64.23 68.66 27.40 o -9 5 2 68.51 59.16 25.92 o -8 5 2 43.10 25.78 8.31 o -7 5 2 312.95 306.95 27.85 o -6 5 2 108.20 74.86 12.88 o -5 5 2 772.89 832.09 40.10 o -4 5 2 379.84 355.32 27.73 o -3 5 2 1148.18 1031.98 36.37 o -2 5 2 2253.77 2412.30 72.76 o -1 5 2 2495.43 2582.04 117.63 o 0 5 2 446.12 390.90 19.72 o 1 5 2 2334.39 1730.69 313.63 o 2 5 2 2209.66 2390.82 71.79 o 3 5 2 1091.89 936.44 76.95 o 4 5 2 417.21 349.88 32.49 o 5 5 2 760.90 814.05 41.97 o 6 5 2 113.72 62.50 26.38 o 7 5 2 333.28 370.88 33.56 o 8 5 2 25.73 12.08 7.11 o 9 5 2 70.18 43.28 13.41 o -9 6 2 23.88 35.33 12.96 o -8 6 2 84.14 62.50 15.80 o -7 6 2 302.58 310.21 29.11 o -6 6 2 281.52 263.11 24.28 o -5 6 2 866.97 912.54 51.20 o -4 6 2 268.13 179.29 32.39 o -3 6 2 526.74 472.23 31.55 o -2 6 2 252.34 198.47 35.21 o -1 6 2 951.81 839.38 36.20 o 0 6 2 196.96 193.99 17.55 o 1 6 2 1138.72 634.20 170.45 o 2 6 2 305.19 282.39 33.78 o 3 6 2 574.99 578.45 39.38 o 4 6 2 262.35 251.91 19.40 o 5 6 2 802.00 878.74 46.39 o 6 6 2 284.70 243.44 27.18 o 7 6 2 300.94 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