#------------------------------------------------------------------------------ #$Date: 2023-12-20 04:58:47 +0200 (Wed, 20 Dec 2023) $ #$Revision: 288433 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/29/2022964.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_2022964 _cell_angle_alpha 90.000 _cell_angle_beta 107.616 _cell_angle_gamma 90.000 _cell_length_a 15.5352 _cell_length_b 11.5178 _cell_length_c 16.0472 _exptl_crystal_F_000 1440.00 _reflns_d_resolution_high 0.8401 _cod_data_source_file wm5703Isup2.hkl _cod_data_source_block I _shelx_title ' pm616a.res in C2/c (XT, black block)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 289.30 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 4 0 0 10133.61 10223.06 79.56 o 6 0 0 20291.10 20895.89 142.62 o 8 0 0 10095.53 9916.43 80.71 o 10 0 0 11445.00 10575.97 89.42 o 12 0 0 490.66 549.50 28.40 o 14 0 0 4334.04 4367.93 72.98 o 16 0 0 5853.08 6077.56 124.00 o 3 1 0 754.03 878.53 9.62 o 5 1 0 37085.58 37835.80 169.16 o 7 1 0 14726.58 13995.21 72.16 o 9 1 0 5652.16 5657.61 37.35 o 11 1 0 19.51 16.32 2.17 o 13 1 0 27.09 23.83 4.02 o 15 1 0 3363.29 3352.18 45.74 o 17 1 0 860.75 895.38 24.40 o 0 2 0 23000.68 23443.92 209.34 o 2 2 0 360.30 306.95 5.35 o 4 2 0 4258.39 4263.18 28.26 o 6 2 0 5186.92 4721.07 31.80 o 8 2 0 2102.24 2137.56 19.00 o 10 2 0 6607.73 6634.07 50.23 o 12 2 0 411.39 398.40 11.51 o 14 2 0 1856.14 1884.57 29.44 o 16 2 0 835.26 886.17 26.12 o 1 3 0 18730.57 17565.99 85.21 o 3 3 0 64.56 510.16 48.72 o 5 3 0 5640.56 6507.98 47.30 o 7 3 0 2245.88 2036.44 19.13 o 9 3 0 10061.49 10156.90 64.13 o 11 3 0 415.24 365.08 10.10 o 13 3 0 772.09 761.85 24.37 o 15 3 0 2476.60 2773.42 61.90 o 17 3 0 58.47 52.94 8.72 o 0 4 0 57914.41 59289.45 553.92 o 2 4 0 10.46 18.66 2.16 o 4 4 0 3140.95 2963.70 42.13 o 6 4 0 1631.52 1640.40 21.30 o 8 4 0 4820.38 4726.94 44.15 o 10 4 0 1649.03 1626.06 23.46 o 12 4 0 183.77 188.79 9.82 o 14 4 0 16.08 20.08 8.62 o 16 4 0 305.74 282.60 20.51 o 1 5 0 7646.70 7368.60 43.17 o 3 5 0 5219.33 5151.51 48.10 o 5 5 0 4883.50 4858.11 45.41 o 7 5 0 2356.00 2272.00 27.95 o 9 5 0 3434.83 3353.33 42.68 o 11 5 0 10469.00 10369.81 77.48 o 13 5 0 1891.37 1924.19 36.57 o 15 5 0 890.69 931.21 30.92 o 0 6 0 2373.65 2428.68 29.94 o 2 6 0 2443.71 2506.11 21.50 o 4 6 0 3163.38 2882.75 28.12 o 6 6 0 6830.12 6918.13 61.44 o 8 6 0 1328.19 1138.69 20.41 o 10 6 0 2597.79 2513.64 32.01 o 12 6 0 7966.90 8052.81 70.20 o 14 6 0 3470.42 3470.28 57.03 o 1 7 0 2057.08 1780.61 19.40 o 3 7 0 1831.96 1739.14 22.52 o 5 7 0 11027.33 11094.91 75.80 o 7 7 0 392.54 325.69 11.58 o 9 7 0 231.11 252.59 10.41 o 11 7 0 6651.18 6683.65 68.18 o 13 7 0 720.34 752.19 25.43 o 15 7 0 305.88 326.60 19.64 o 0 8 0 18892.12 19811.33 149.89 o 2 8 0 3446.82 3736.89 31.10 o 4 8 0 1033.46 993.88 17.21 o 6 8 0 1137.22 1285.31 19.74 o 8 8 0 2459.78 2445.98 34.01 o 10 8 0 1511.00 1557.79 30.72 o 12 8 0 234.86 204.58 12.03 o 14 8 0 290.49 296.48 17.28 o 1 9 0 1610.55 1628.41 19.88 o 3 9 0 176.51 191.23 10.28 o 5 9 0 5.34 5.52 3.51 o 7 9 0 4.32 7.17 4.40 o 9 9 0 2217.42 2257.86 34.63 o 11 9 0 97.96 89.40 7.98 o 13 9 0 7.49 10.83 6.71 o 0 10 0 98.38 98.59 9.25 o 2 10 0 20.67 19.95 4.10 o 4 10 0 4966.44 4701.24 53.55 o 6 10 0 388.87 353.05 15.85 o 8 10 0 162.21 145.10 15.07 o 10 10 0 5107.60 5109.71 59.29 o 12 10 0 2.71 7.78 6.06 o 1 11 0 1039.84 1018.17 20.42 o 3 11 0 637.18 662.44 20.38 o 5 11 0 1028.51 1009.90 24.67 o 7 11 0 196.10 214.08 12.23 o 9 11 0 2677.27 2687.27 41.83 o 0 12 0 5781.14 6047.48 90.56 o 2 12 0 399.75 392.78 17.20 o 4 12 0 21.93 40.54 6.93 o 6 12 0 17.49 12.48 5.51 o 8 12 0 22.91 8.39 5.77 o 1 13 0 9.27 12.13 7.74 o 3 13 0 1300.65 1275.57 33.18 o 5 13 0 875.01 786.04 25.50 o -17 1 1 416.50 403.17 18.33 o -15 1 1 81.26 94.48 12.27 o -13 1 1 9.46 6.12 3.81 o -11 1 1 827.67 821.60 13.22 o -9 1 1 2456.72 2601.36 29.11 o -7 1 1 10764.10 11113.66 87.84 o -5 1 1 1750.89 1834.43 29.24 o -3 1 1 522.06 405.66 5.17 o 3 1 1 2254.90 2180.47 23.98 o 5 1 1 2937.21 2904.75 23.00 o 7 1 1 1325.55 1392.49 20.25 o 9 1 1 463.40 495.44 11.93 o 11 1 1 1478.39 1469.66 23.91 o 13 1 1 3267.38 3097.51 35.36 o 15 1 1 569.44 584.38 23.66 o 17 1 1 10.20 4.31 6.34 o -16 2 1 210.92 225.39 11.96 o -14 2 1 1071.60 1086.90 24.26 o -12 2 1 388.41 369.77 10.09 o -10 2 1 10.16 29.56 3.23 o -8 2 1 50.33 49.02 3.39 o -6 2 1 739.78 760.40 23.07 o -4 2 1 5631.15 5387.87 40.09 o -2 2 1 7231.07 7665.93 45.33 o 0 2 1 957.38 940.96 9.43 o 2 2 1 28411.75 28510.08 158.28 o 4 2 1 1255.14 1201.40 12.84 o 6 2 1 493.93 511.83 11.31 o 8 2 1 111.29 124.64 7.24 o 10 2 1 1560.32 1579.32 33.27 o 12 2 1 4762.96 4670.13 51.50 o 14 2 1 3089.48 3037.92 49.26 o 16 2 1 265.56 272.22 14.74 o -17 3 1 1.21 -0.75 7.25 o -15 3 1 354.73 353.26 13.28 o -13 3 1 4986.56 4901.56 48.25 o -11 3 1 3.13 18.23 3.39 o -9 3 1 2425.88 2529.14 28.55 o -7 3 1 1326.37 1220.71 14.16 o -5 3 1 5826.58 5807.94 45.86 o -3 3 1 5483.71 5114.92 35.54 o -1 3 1 15533.02 15793.18 91.95 o 1 3 1 14779.31 15359.46 105.32 o 3 3 1 791.93 827.27 11.46 o 5 3 1 1002.63 1133.25 15.91 o 7 3 1 553.72 635.95 14.75 o 9 3 1 1025.89 916.13 37.94 o 11 3 1 1742.71 1772.26 29.12 o 13 3 1 4947.03 4809.86 52.19 o 15 3 1 183.68 184.42 12.78 o -16 4 1 417.23 381.24 20.84 o -14 4 1 1186.72 1248.54 25.11 o -12 4 1 4718.42 4705.63 40.66 o -10 4 1 1717.74 1757.00 21.27 o -8 4 1 4323.44 4454.64 42.78 o -6 4 1 4086.39 4249.73 41.60 o -4 4 1 1005.99 912.49 14.76 o -2 4 1 2154.57 2082.60 17.01 o 0 4 1 1.40 7.95 1.44 o 2 4 1 8219.37 7931.39 54.48 o 4 4 1 1919.28 2074.78 28.00 o 6 4 1 269.69 278.87 7.30 o 8 4 1 499.04 556.32 11.71 o 10 4 1 234.58 232.34 11.30 o 12 4 1 2578.86 2547.41 42.91 o 14 4 1 1048.47 1024.74 26.61 o 16 4 1 0.92 -0.31 6.88 o -15 5 1 185.98 164.00 13.40 o -13 5 1 500.72 527.64 17.79 o -11 5 1 2607.22 2476.21 32.08 o -9 5 1 1371.00 1386.92 18.72 o -7 5 1 6842.94 6728.19 53.64 o -5 5 1 6049.77 6326.10 49.26 o -3 5 1 19372.71 20248.93 110.77 o -1 5 1 7110.54 6858.41 51.83 o 1 5 1 6218.36 6494.63 49.85 o 3 5 1 376.44 386.33 7.35 o 5 5 1 11390.71 11501.53 158.94 o 7 5 1 575.59 581.49 17.83 o 9 5 1 609.70 582.72 14.65 o 11 5 1 1271.99 1295.06 25.01 o 13 5 1 82.15 85.22 8.66 o 15 5 1 213.01 208.11 15.44 o -16 6 1 57.23 72.84 9.74 o -14 6 1 2.63 10.80 5.15 o -12 6 1 1779.21 1711.49 40.31 o -10 6 1 1698.01 1633.77 26.44 o -8 6 1 1534.88 1509.04 19.71 o -6 6 1 969.06 1045.13 17.83 o -4 6 1 2892.59 2815.85 26.85 o -2 6 1 1148.43 1104.67 14.23 o 0 6 1 1121.90 1275.64 14.95 o 2 6 1 12.46 28.53 2.69 o 4 6 1 422.87 399.65 9.75 o 6 6 1 1692.41 1564.26 22.45 o 8 6 1 412.73 334.42 10.16 o 10 6 1 324.75 319.87 13.89 o 12 6 1 585.24 552.02 18.50 o 14 6 1 87.51 97.36 10.79 o -15 7 1 788.82 750.19 27.27 o -13 7 1 1864.49 1883.66 36.50 o -11 7 1 748.40 754.43 22.81 o -9 7 1 881.97 865.64 17.30 o -7 7 1 1854.59 1643.88 24.66 o -5 7 1 2256.36 2196.83 27.72 o -3 7 1 546.66 552.19 10.20 o -1 7 1 81.53 128.30 4.92 o 1 7 1 22110.19 22639.10 115.84 o 3 7 1 8262.83 7935.23 52.55 o 5 7 1 287.10 386.27 16.17 o 7 7 1 1469.00 1446.21 23.05 o 9 7 1 549.98 505.44 13.51 o 11 7 1 1709.45 1745.00 33.23 o 13 7 1 595.90 586.17 20.23 o -14 8 1 506.68 497.49 25.98 o -12 8 1 46.28 56.02 7.23 o -10 8 1 655.81 574.12 16.35 o -8 8 1 12.39 14.71 4.14 o -6 8 1 1044.12 940.99 24.67 o -4 8 1 2902.49 2835.61 30.64 o -2 8 1 1621.62 1668.90 21.86 o 0 8 1 1300.33 1336.36 16.93 o 2 8 1 3271.77 3277.87 27.85 o 4 8 1 65.40 52.32 4.17 o 6 8 1 3365.00 3170.85 42.51 o 8 8 1 2872.29 2766.15 40.53 o 10 8 1 18.16 23.89 5.47 o 12 8 1 72.37 84.59 8.18 o -13 9 1 579.30 594.71 31.27 o -11 9 1 90.39 79.41 7.38 o -9 9 1 26.16 51.27 6.26 o -7 9 1 80.60 62.01 8.07 o -5 9 1 5.01 5.62 3.25 o -3 9 1 697.13 693.46 13.73 o -1 9 1 2341.12 2234.61 23.96 o 1 9 1 13931.80 13756.86 88.11 o 3 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2487.94 44.17 o 6 12 1 246.78 235.15 12.04 o 8 12 1 693.80 717.13 21.71 o -5 13 1 1512.20 1574.44 36.59 o -3 13 1 2984.20 3181.68 54.35 o -1 13 1 251.63 230.81 14.01 o 1 13 1 407.82 414.33 23.46 o 3 13 1 2774.91 2951.69 52.07 o 5 13 1 426.35 438.04 19.34 o -18 0 2 3117.73 3430.96 71.09 o -16 0 2 103.30 102.70 11.84 o -14 0 2 4400.52 4352.02 71.18 o -12 0 2 13289.85 13320.32 128.20 o -10 0 2 400.12 359.86 12.04 o -8 0 2 13530.94 15167.41 179.71 o -6 0 2 4398.13 3967.85 37.25 o -4 0 2 7523.58 6258.70 62.81 o -2 0 2 7630.51 8071.02 100.56 o 2 0 2 19978.26 19071.86 218.20 o 4 0 2 72625.84 71450.00 578.13 o 6 0 2 1209.68 1452.38 24.51 o 8 0 2 623.58 624.25 15.56 o 10 0 2 11.93 20.63 4.97 o 12 0 2 8503.80 8789.15 95.67 o 14 0 2 3318.78 3468.53 55.86 o 16 0 2 383.12 366.88 26.66 o -17 1 2 253.93 289.31 13.59 o -15 1 2 3811.02 3780.94 47.85 o -13 1 2 1345.70 1176.03 19.08 o -11 1 2 3795.90 3739.69 29.89 o -9 1 2 133.16 30.27 2.49 o -7 1 2 125.11 208.16 4.96 o -5 1 2 9276.24 9156.42 58.31 o -3 1 2 12307.08 12450.21 72.25 o -1 1 2 44350.85 43645.59 382.82 o 1 1 2 22952.96 22523.29 181.94 o 3 1 2 8024.54 7433.77 57.22 o 5 1 2 3432.92 2985.72 28.02 o 7 1 2 4539.29 4735.93 40.18 o 9 1 2 10736.03 10565.67 67.10 o 11 1 2 1966.17 1894.73 22.15 o 13 1 2 108.52 88.22 7.01 o 15 1 2 5700.73 5803.56 71.58 o -16 2 2 3101.51 3087.01 45.84 o -14 2 2 804.05 823.34 19.39 o -12 2 2 1171.52 1125.87 18.24 o -10 2 2 8095.48 7783.20 50.57 o -8 2 2 9194.26 8689.50 51.65 o -6 2 2 23947.46 23960.00 124.70 o -4 2 2 419.01 585.06 7.27 o -2 2 2 1469.15 1599.98 16.35 o 0 2 2 38953.53 39921.35 220.02 o 2 2 2 618.81 590.56 9.97 o 4 2 2 2887.61 3060.26 29.75 o 6 2 2 12970.38 13022.97 94.43 o 8 2 2 24532.26 24874.04 154.54 o 10 2 2 5690.29 5698.81 52.06 o 12 2 2 61.74 78.80 6.22 o 14 2 2 3635.98 3751.08 45.24 o 16 2 2 3249.59 3357.99 53.89 o -17 3 2 878.60 830.67 30.97 o -15 3 2 41.81 51.09 5.69 o -13 3 2 1079.30 1152.63 23.62 o -11 3 2 19497.37 19473.67 109.70 o -9 3 2 4218.20 3995.04 33.25 o -7 3 2 313.81 232.79 6.62 o -5 3 2 23450.39 22760.93 125.62 o -3 3 2 20195.49 19355.66 98.59 o -1 3 2 16652.54 17874.67 108.68 o 1 3 2 40297.12 40185.46 237.07 o 3 3 2 22657.70 21516.35 127.90 o 5 3 2 8745.56 8499.58 60.51 o 7 3 2 5274.07 5257.04 62.46 o 9 3 2 10014.19 9977.64 76.49 o 11 3 2 11811.79 11695.52 92.15 o 13 3 2 3093.82 3230.13 55.69 o 15 3 2 1384.27 1385.23 29.80 o -16 4 2 1348.01 1385.62 35.79 o -14 4 2 950.96 822.04 19.02 o -12 4 2 209.93 191.99 8.79 o -10 4 2 4621.79 4610.80 36.59 o -8 4 2 3467.11 3672.98 31.10 o -6 4 2 7084.52 6750.11 47.28 o -4 4 2 11452.20 11833.07 73.33 o -2 4 2 15623.60 15562.59 89.40 o 0 4 2 525.54 415.62 11.44 o 2 4 2 137.91 75.56 4.19 o 4 4 2 3319.29 3321.62 32.00 o 6 4 2 19081.33 18944.76 120.65 o 8 4 2 6282.05 6108.63 56.90 o 10 4 2 3970.53 3875.55 43.87 o 12 4 2 4454.55 4427.26 63.01 o 14 4 2 1013.77 1034.52 27.62 o 16 4 2 1276.65 1270.10 35.86 o -15 5 2 14.29 21.28 5.66 o -13 5 2 194.03 208.76 11.26 o -11 5 2 1873.91 1815.58 24.35 o -9 5 2 4289.01 4224.16 34.26 o -7 5 2 12405.93 12303.50 100.11 o -5 5 2 540.03 467.49 11.03 o -3 5 2 12995.65 12758.19 73.24 o -1 5 2 3629.89 3546.02 28.49 o 1 5 2 2576.06 2917.60 25.63 o 3 5 2 7144.87 7257.29 71.10 o 5 5 2 5131.10 5069.71 41.10 o 7 5 2 2379.80 2416.91 31.69 o 9 5 2 1944.72 1879.59 27.55 o 11 5 2 877.59 861.99 23.92 o 13 5 2 1584.39 1541.14 34.23 o 15 5 2 1019.96 976.87 36.18 o -16 6 2 444.41 474.44 26.98 o -14 6 2 575.64 655.53 19.65 o -12 6 2 6618.43 6659.61 60.87 o -10 6 2 4649.15 4597.31 44.03 o -8 6 2 934.17 927.45 17.90 o -6 6 2 499.53 588.06 14.59 o -4 6 2 987.46 1290.98 16.77 o -2 6 2 7763.42 7826.98 52.86 o 0 6 2 3413.13 3328.97 27.10 o 2 6 2 1801.49 1561.59 17.78 o 4 6 2 1263.65 1280.38 19.08 o 6 6 2 4346.86 4563.21 57.28 o 8 6 2 89.37 54.54 5.03 o 10 6 2 2999.05 3022.41 43.43 o 12 6 2 1972.29 2072.85 39.69 o 14 6 2 1378.59 1368.22 35.76 o -15 7 2 791.94 820.23 27.21 o -13 7 2 257.27 256.05 14.81 o -11 7 2 65.15 66.70 5.54 o -9 7 2 2278.66 2295.09 31.31 o -7 7 2 10537.52 10457.38 79.88 o -5 7 2 136.32 131.77 8.01 o -3 7 2 730.00 643.98 10.91 o -1 7 2 4391.94 4263.71 34.58 o 1 7 2 1723.73 1800.63 22.27 o 3 7 2 25.73 12.13 2.27 o 5 7 2 2256.08 1976.41 30.14 o 7 7 2 1820.87 1775.26 30.08 o 9 7 2 394.50 350.91 14.25 o 11 7 2 1736.15 1644.24 34.71 o 13 7 2 416.74 388.82 16.97 o -14 8 2 604.43 612.82 23.40 o -12 8 2 3130.69 3233.90 48.91 o -10 8 2 4857.33 4729.76 47.58 o -8 8 2 183.20 146.25 7.88 o -6 8 2 1248.84 1310.23 27.77 o -4 8 2 7162.79 7242.38 54.93 o -2 8 2 10158.46 10940.17 73.67 o 0 8 2 10185.28 9908.65 63.92 o 2 8 2 354.32 329.68 7.85 o 4 8 2 4904.18 5184.69 54.39 o 6 8 2 3562.61 3644.86 46.04 o 8 8 2 4.29 2.53 4.93 o 10 8 2 6.46 6.34 5.56 o 12 8 2 314.70 345.37 15.98 o -13 9 2 236.56 225.98 14.38 o -11 9 2 6564.55 6525.65 65.91 o -9 9 2 1847.68 1836.73 30.89 o -7 9 2 124.16 123.03 7.26 o -5 9 2 4295.20 4278.80 44.77 o -3 9 2 591.23 564.65 15.20 o -1 9 2 4257.69 4233.93 39.78 o 1 9 2 1429.90 1511.38 20.78 o 3 9 2 14.11 10.11 4.03 o 5 9 2 3025.44 2995.32 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