#------------------------------------------------------------------------------ #$Date: 2022-05-07 04:46:28 +0300 (Sat, 07 May 2022) $ #$Revision: 275187 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/25/2022599.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_2022599 _cell_angle_alpha 90.000 _cell_angle_beta 108.535 _cell_angle_gamma 90.000 _cell_length_a 12.6556 _cell_length_b 14.0986 _cell_length_c 17.4421 _exptl_crystal_F_000 1440.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file wm5641IIsup3.hkl _cod_data_source_block II _shelx_title ' SampleL-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 372.66 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 43471.29 44220.96 238.81 o 3 0 0 14232.04 16079.98 113.69 o 4 0 0 6963.88 7071.06 67.72 o 5 0 0 19992.23 20946.93 124.05 o 6 0 0 31770.73 31890.77 158.67 o 7 0 0 12053.10 12667.26 129.89 o 8 0 0 5524.04 5518.63 75.01 o 9 0 0 9918.83 10290.63 120.19 o 10 0 0 10356.11 10087.72 201.13 o 11 0 0 1413.02 1531.82 34.50 o 12 0 0 2573.77 2728.51 64.98 o 13 0 0 2584.63 2640.24 87.62 o 14 0 0 847.32 818.15 35.87 o 15 0 0 3177.09 3265.89 204.28 o 2 1 0 368.13 388.30 6.26 o 3 1 0 25732.96 26997.83 142.66 o 4 1 0 2257.97 2589.46 22.89 o 5 1 0 1568.04 1506.73 21.89 o 6 1 0 1835.89 1862.39 29.65 o 7 1 0 11.06 20.71 8.58 o 8 1 0 5079.51 5197.40 50.52 o 9 1 0 1088.74 1060.37 26.05 o 10 1 0 94.81 108.49 12.06 o 11 1 0 121.91 122.74 16.36 o 12 1 0 2521.99 2461.26 45.11 o 13 1 0 549.93 530.22 34.37 o 14 1 0 3321.73 3434.17 49.63 o 15 1 0 24.22 67.99 17.05 o 1 2 0 18.54 17.92 2.97 o 2 2 0 36.71 30.42 4.49 o 3 2 0 12.26 21.75 5.30 o 4 2 0 109.53 122.17 10.16 o 5 2 0 5.88 14.00 8.09 o 6 2 0 174.34 178.54 15.37 o 7 2 0 8.85 8.48 8.00 o 8 2 0 70.61 92.55 12.69 o 9 2 0 18.38 29.21 10.54 o 10 2 0 19.04 22.95 9.05 o 11 2 0 43.89 33.44 13.11 o 12 2 0 231.52 184.30 24.32 o 13 2 0 25.13 19.31 9.87 o 14 2 0 15.99 27.31 15.71 o 15 2 0 57.93 22.00 14.85 o 1 3 0 37683.82 40110.89 132.20 o 2 3 0 304.63 269.08 6.76 o 3 3 0 34317.68 35647.00 125.24 o 4 3 0 6.62 0.07 4.66 o 5 3 0 2908.53 2611.34 27.16 o 6 3 0 5138.32 5203.63 44.58 o 7 3 0 276.40 270.90 14.80 o 8 3 0 3679.39 3725.51 46.15 o 9 3 0 1734.89 1679.77 27.06 o 10 3 0 11.29 17.71 8.45 o 11 3 0 620.05 574.51 21.89 o 12 3 0 2911.09 3014.17 39.45 o 13 3 0 186.14 160.69 21.84 o 14 3 0 3238.89 3232.90 87.78 o 15 3 0 28.81 29.80 17.73 o 1 4 0 4254.16 4331.66 27.51 o 2 4 0 52.96 9.27 3.52 o 3 4 0 50.00 69.11 7.12 o 4 4 0 229.87 222.21 12.85 o 5 4 0 2749.48 2431.86 25.53 o 6 4 0 19654.69 19788.41 130.62 o 7 4 0 2235.31 2067.10 30.48 o 8 4 0 5943.57 6129.23 60.37 o 9 4 0 3400.90 3582.05 50.78 o 10 4 0 4022.02 3862.15 55.00 o 11 4 0 647.97 629.61 30.02 o 12 4 0 4108.53 4247.23 66.01 o 13 4 0 2380.15 2313.86 59.80 o 14 4 0 872.35 911.57 49.19 o 15 4 0 2152.16 2194.16 58.40 o 1 5 0 20489.53 21571.00 60.41 o 2 5 0 349.25 255.71 12.07 o 3 5 0 19069.99 19401.33 133.03 o 4 5 0 102.05 109.75 16.62 o 5 5 0 1533.59 1592.58 23.97 o 6 5 0 1498.56 1460.58 30.65 o 7 5 0 306.91 301.99 18.97 o 8 5 0 3743.48 3720.93 45.86 o 9 5 0 748.98 697.79 32.12 o 10 5 0 26.49 31.36 10.11 o 11 5 0 355.23 350.11 33.57 o 12 5 0 1042.28 1098.64 41.43 o 13 5 0 144.31 115.16 25.42 o 14 5 0 1916.34 1934.70 54.67 o 0 6 0 10837.15 11773.43 113.55 o 1 6 0 1142.98 1074.94 40.30 o 2 6 0 1134.82 1069.68 13.70 o 3 6 0 255.44 236.86 10.84 o 4 6 0 713.96 769.26 22.26 o 5 6 0 28.97 30.13 6.67 o 6 6 0 1930.19 1922.00 21.19 o 7 6 0 1049.34 1081.00 44.53 o 8 6 0 321.28 307.01 18.90 o 9 6 0 1621.38 1521.51 33.04 o 10 6 0 183.40 192.23 27.74 o 11 6 0 0.19 12.86 11.28 o 12 6 0 106.19 76.68 22.09 o 13 6 0 80.90 91.21 24.69 o 14 6 0 14.28 26.78 13.31 o 1 7 0 29395.61 32217.62 242.77 o 2 7 0 509.04 517.75 20.17 o 3 7 0 29565.57 30618.38 82.49 o 4 7 0 1998.76 1973.47 32.59 o 5 7 0 8434.97 8432.86 74.79 o 6 7 0 9603.15 9971.18 94.62 o 7 7 0 184.84 214.91 17.33 o 8 7 0 5926.07 5989.85 77.33 o 9 7 0 3524.92 3442.83 66.56 o 10 7 0 601.89 612.59 26.53 o 11 7 0 927.85 916.05 31.31 o 12 7 0 5047.03 5340.51 87.88 o 13 7 0 49.49 53.80 23.19 o 14 7 0 3599.54 3614.30 89.39 o 0 8 0 138878.72 154349.22 469.73 o 1 8 0 1558.35 1719.12 30.84 o 2 8 0 577.86 429.04 16.87 o 3 8 0 405.18 341.73 10.72 o 4 8 0 1183.20 1182.99 26.98 o 5 8 0 5144.75 5012.31 119.88 o 6 8 0 10964.32 11151.09 123.96 o 7 8 0 4099.53 4101.70 54.59 o 8 8 0 3768.99 3703.52 65.46 o 9 8 0 3454.69 3654.18 83.26 o 10 8 0 1012.34 903.82 38.23 o 11 8 0 1561.89 1645.54 44.96 o 12 8 0 1885.39 1844.93 85.29 o 13 8 0 2897.51 2985.49 76.37 o 14 8 0 60.84 37.27 17.63 o 1 9 0 6085.69 6504.37 48.41 o 2 9 0 390.33 341.11 16.05 o 3 9 0 5688.91 5740.80 51.69 o 4 9 0 252.75 279.46 23.72 o 5 9 0 471.77 573.71 24.21 o 6 9 0 1773.98 1751.29 50.90 o 7 9 0 69.81 86.63 18.93 o 8 9 0 1614.09 1609.51 34.13 o 9 9 0 129.87 96.18 20.92 o 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334.01 39.34 o 4 12 0 592.60 671.69 26.67 o 5 12 0 2305.95 2243.71 44.94 o 6 12 0 3953.35 4087.98 55.98 o 7 12 0 1777.75 1761.59 43.47 o 8 12 0 2077.81 2161.12 51.62 o 9 12 0 1663.74 1722.89 57.06 o 10 12 0 110.40 60.47 19.36 o 11 12 0 1038.10 1061.23 64.71 o 1 13 0 1718.19 1711.86 55.26 o 2 13 0 103.62 127.46 21.43 o 3 13 0 572.89 563.07 25.87 o 4 13 0 1.22 10.73 12.50 o 5 13 0 119.98 123.78 22.11 o 6 13 0 90.94 63.60 16.49 o 7 13 0 490.58 437.95 28.14 o 8 13 0 411.88 389.99 44.56 o 9 13 0 100.14 74.20 23.17 o 10 13 0 3.57 46.07 25.20 o 0 14 0 8669.93 8459.63 187.64 o 1 14 0 506.18 518.92 57.28 o 2 14 0 1279.98 1192.42 41.14 o 3 14 0 379.01 433.44 41.16 o 4 14 0 687.16 679.36 27.86 o 5 14 0 160.83 147.57 32.34 o 6 14 0 1316.16 1269.39 46.17 o 7 14 0 957.09 978.09 41.43 o 8 14 0 556.86 555.03 37.72 o 9 14 0 2232.72 2239.88 126.69 o 10 14 0 11.75 32.25 20.44 o 1 15 0 8428.71 8187.53 210.89 o 2 15 0 18.51 35.40 15.61 o 3 15 0 5241.70 5428.02 93.86 o 4 15 0 780.62 644.08 44.95 o 5 15 0 2346.15 2476.75 74.76 o 6 15 0 2122.52 2068.24 59.17 o 7 15 0 238.81 177.84 29.92 o 8 15 0 2185.32 2271.83 136.60 o 0 16 0 11349.00 12148.64 362.16 o 1 16 0 541.40 494.04 49.33 o 2 16 0 923.91 1024.03 37.67 o 3 16 0 1.67 6.72 14.18 o 4 16 0 541.51 540.76 30.27 o 5 16 0 416.75 485.82 55.31 o 6 16 0 1302.48 1324.85 59.28 o 7 16 0 358.98 269.55 51.38 o 1 17 0 261.90 155.59 30.35 o 2 17 0 0.90 26.69 14.95 o 3 17 0 34.76 35.04 15.57 o 4 17 0 184.64 189.51 35.96 o 5 17 0 18.55 36.15 20.30 o 0 18 0 3182.97 2866.85 160.21 o 1 18 0 82.05 81.63 23.26 o 2 18 0 411.16 389.77 43.77 o -15 1 1 199.57 121.60 34.66 o -14 1 1 2212.80 2306.16 59.87 o -13 1 1 159.38 176.42 26.22 o -12 1 1 5018.29 4815.11 84.62 o -11 1 1 448.85 467.10 21.55 o -10 1 1 5421.38 5325.47 54.77 o -9 1 1 33.18 30.04 7.72 o -8 1 1 3431.64 3521.35 44.32 o -7 1 1 251.50 324.88 17.94 o -6 1 1 6902.76 6692.95 51.14 o -5 1 1 16891.97 17105.29 58.43 o -4 1 1 18268.06 18524.96 102.94 o -3 1 1 7934.37 8425.22 23.52 o -2 1 1 1200.50 1453.73 13.78 o 2 1 1 3131.25 3512.20 24.78 o 3 1 1 43297.40 47450.27 149.98 o 4 1 1 1483.99 1598.98 22.22 o 5 1 1 14916.35 15744.16 57.99 o 6 1 1 9462.26 10146.01 44.73 o 7 1 1 9737.33 10150.17 53.11 o 8 1 1 1682.04 1847.85 31.08 o 9 1 1 8130.68 8166.08 73.04 o 10 1 1 175.81 204.45 23.03 o 11 1 1 1193.47 1173.60 28.01 o 12 1 1 4620.89 4716.85 62.15 o 13 1 1 437.04 476.43 26.43 o 14 1 1 490.56 372.98 26.85 o 15 1 1 61.31 51.65 22.40 o -15 2 1 2417.61 2394.54 96.89 o -14 2 1 28.16 28.29 13.24 o -13 2 1 7238.60 7310.86 97.74 o -12 2 1 202.59 163.61 21.90 o -11 2 1 3583.32 3551.26 62.91 o -10 2 1 2948.85 2834.59 47.73 o -9 2 1 11475.13 11281.90 92.14 o -8 2 1 8091.26 7805.32 82.10 o -7 2 1 13917.20 13100.50 64.31 o -6 2 1 26.69 27.41 9.62 o -5 2 1 1952.01 2136.03 23.65 o -4 2 1 282.80 224.24 10.90 o -3 2 1 956.78 1057.19 10.78 o -2 2 1 10430.34 11551.97 42.08 o -1 2 1 9105.53 9736.34 21.86 o 0 2 1 48562.57 53249.71 229.52 o 1 2 1 5060.94 5014.44 22.70 o 2 2 1 16381.19 19733.11 58.50 o 3 2 1 2144.43 2028.59 16.95 o 4 2 1 14761.88 14794.96 86.96 o 5 2 1 118.10 156.55 20.56 o 6 2 1 20652.43 21490.83 148.33 o 7 2 1 1777.21 1739.34 28.90 o 8 2 1 3487.63 3806.16 52.00 o 9 2 1 1894.94 1997.92 32.80 o 10 2 1 3138.67 3161.96 47.64 o 11 2 1 52.75 61.62 12.79 o 12 2 1 4328.46 4140.23 55.55 o 13 2 1 3194.32 3230.03 59.89 o 14 2 1 61.56 60.11 15.80 o 15 2 1 1352.74 1237.72 69.46 o -15 3 1 99.91 96.49 27.37 o -14 3 1 878.30 848.16 34.84 o -13 3 1 4.51 24.01 14.90 o -12 3 1 1407.39 1347.67 26.07 o -11 3 1 197.61 230.80 28.33 o -10 3 1 2808.32 2879.64 46.01 o -9 3 1 22.16 19.25 9.60 o -8 3 1 823.82 871.77 37.02 o -7 3 1 827.97 906.88 20.49 o -6 3 1 1457.31 1384.92 19.98 o -5 3 1 7545.98 7396.45 55.02 o -4 3 1 13116.98 12941.72 37.08 o -3 3 1 891.97 983.31 15.59 o -2 3 1 635.12 793.30 17.85 o -1 3 1 34236.87 36275.35 92.20 o 0 3 1 191.27 167.70 6.67 o 1 3 1 2503.58 2509.82 16.63 o 2 3 1 610.67 634.80 12.43 o 3 3 1 14445.11 15666.44 60.27 o 4 3 1 1014.79 1047.05 14.72 o 5 3 1 3730.26 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24.50 o 10 4 1 358.44 365.70 21.70 o 11 4 1 89.23 55.73 13.68 o 12 4 1 179.97 152.84 24.85 o 13 4 1 152.14 76.64 31.13 o 14 4 1 33.77 38.04 15.46 o -15 5 1 119.20 99.27 24.89 o -14 5 1 2221.20 2348.79 90.97 o -13 5 1 403.76 374.77 46.57 o -12 5 1 4403.51 4414.23 72.11 o -11 5 1 78.09 89.02 16.76 o -10 5 1 3254.40 3147.10 86.24 o -9 5 1 1.46 12.66 5.38 o -8 5 1 2108.76 2174.26 30.07 o -7 5 1 308.27 318.24 14.80 o -6 5 1 3684.36 3213.06 33.95 o -5 5 1 7554.21 7287.80 57.41 o -4 5 1 5307.58 4936.15 100.06 o -3 5 1 4415.51 4290.12 54.96 o -2 5 1 1182.12 1180.08 14.96 o -1 5 1 17271.18 18045.31 64.16 o 0 5 1 5892.45 6250.37 70.22 o 1 5 1 9933.11 9208.25 34.63 o 2 5 1 2651.84 2564.31 22.90 o 3 5 1 13925.49 13995.17 57.60 o 4 5 1 381.88 359.20 11.92 o 5 5 1 4625.42 4662.32 42.49 o 6 5 1 3278.36 3415.00 36.83 o 7 5 1 4449.84 4568.26 51.86 o 8 5 1 1203.73 1211.63 19.44 o 9 5 1 6593.45 6632.11 85.63 o 10 5 1 350.66 352.31 22.44 o 11 5 1 416.64 474.78 27.24 o 12 5 1 3793.82 3793.23 74.84 o 13 5 1 191.14 250.05 31.20 o 14 5 1 356.26 222.86 48.08 o -14 6 1 0.29 29.93 13.00 o -13 6 1 4940.33 5059.11 90.44 o -12 6 1 430.02 391.03 46.10 o -11 6 1 2238.88 2213.83 45.36 o -10 6 1 3483.58 3458.00 77.27 o -9 6 1 8794.44 8722.24 78.36 o -8 6 1 4155.70 4058.45 37.23 o -7 6 1 11148.16 11064.52 88.14 o -6 6 1 373.95 359.63 21.76 o -5 6 1 3522.16 3880.60 53.43 o -4 6 1 2362.59 2224.46 30.42 o -3 6 1 2757.83 2709.81 27.92 o -2 6 1 33335.19 35038.42 167.17 o -1 6 1 23621.83 23800.88 140.53 o 0 6 1 103024.41 114931.28 495.13 o 1 6 1 4171.70 4518.48 38.31 o 2 6 1 3754.47 3554.34 27.97 o 3 6 1 2704.82 2620.53 23.82 o 4 6 1 23326.91 24072.44 62.12 o 5 6 1 1378.30 1577.72 26.17 o 6 6 1 18709.77 20147.01 121.84 o 7 6 1 4346.22 4450.65 47.66 o 8 6 1 3329.91 3639.62 53.10 o 9 6 1 4821.75 4821.03 76.13 o 10 6 1 913.97 939.09 25.46 o 11 6 1 632.13 547.87 24.78 o 12 6 1 1731.15 1700.06 48.11 o 13 6 1 2651.85 2790.80 78.38 o 14 6 1 160.22 232.11 30.36 o -14 7 1 700.38 567.19 51.02 o -13 7 1 143.54 140.33 33.18 o -12 7 1 548.35 597.85 35.13 o -11 7 1 385.80 318.55 32.90 o -10 7 1 4057.51 4182.23 67.40 o -9 7 1 102.20 95.70 20.87 o -8 7 1 1082.26 1084.38 28.60 o -7 7 1 58.75 74.86 16.12 o -6 7 1 44.52 76.77 14.63 o -5 7 1 4002.81 3783.04 46.86 o -4 7 1 2778.70 2735.85 45.07 o -3 7 1 14.42 35.31 9.63 o -2 7 1 407.67 414.59 11.87 o -1 7 1 17893.40 19067.10 78.54 o 0 7 1 686.99 528.99 21.89 o 1 7 1 820.54 831.26 22.93 o 2 7 1 182.16 152.75 14.65 o 3 7 1 385.55 436.00 23.27 o 4 7 1 524.83 495.15 16.89 o 5 7 1 505.81 522.62 17.02 o 6 7 1 889.37 861.41 27.12 o 7 7 1 2668.28 2661.85 61.35 o 8 7 1 61.25 65.92 18.41 o 9 7 1 293.07 356.52 30.44 o 10 7 1 129.14 106.42 19.99 o 11 7 1 45.45 51.43 20.25 o 12 7 1 1098.12 1219.54 39.33 o 13 7 1 639.07 739.75 48.31 o 14 7 1 448.75 381.39 67.19 o -14 8 1 2.37 82.55 55.50 o -13 8 1 363.57 327.45 35.85 o -12 8 1 183.38 185.29 38.51 o -11 8 1 1037.69 993.78 50.53 o -10 8 1 17.39 23.26 13.62 o -9 8 1 752.03 789.54 34.30 o -8 8 1 127.70 115.66 19.33 o -7 8 1 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