#------------------------------------------------------------------------------ #$Date: 2022-06-30 04:58:50 +0300 (Thu, 30 Jun 2022) $ #$Revision: 276425 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/26/2022627.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_2022627 _cell_angle_alpha 90.000 _cell_angle_beta 91.606 _cell_angle_gamma 90.000 _cell_length_a 10.4088 _cell_length_b 5.3200 _cell_length_c 23.5462 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.7731 _cod_data_source_file ef303035DEP_u008226NISsup3.hkl _cod_data_source_block 35DEP_u008226NIS _shelx_title ' eb1025_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 311.80 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 3044.94 3266.00 60.11 o 4 0 0 34621.62 35265.09 548.62 o 6 0 0 3257.01 3200.00 78.06 o 8 0 0 6141.77 5969.54 165.70 o 10 0 0 9163.66 8743.88 211.74 o 12 0 0 417.87 362.11 93.29 o 1 1 0 269.95 282.37 10.99 o 2 1 0 17458.63 17718.55 210.66 o 3 1 0 2011.08 1964.76 32.12 o 4 1 0 1803.78 1673.12 31.82 o 5 1 0 358.52 369.26 19.28 o 6 1 0 14419.80 14334.38 185.81 o 7 1 0 2424.83 2332.89 52.44 o 8 1 0 4003.03 3913.10 90.94 o 9 1 0 347.57 364.67 30.47 o 10 1 0 877.64 1135.40 79.03 o 11 1 0 1303.13 1220.19 75.95 o 12 1 0 4592.94 4619.84 375.38 o 13 1 0 146.43 187.37 76.93 o 0 2 0 6946.74 6939.04 138.44 o 1 2 0 15088.08 15086.38 172.19 o 2 2 0 405.58 465.04 19.08 o 3 2 0 1970.46 1938.48 44.01 o 4 2 0 2395.31 2273.11 43.77 o 5 2 0 4215.94 4076.52 68.20 o 6 2 0 1760.73 1721.47 39.31 o 7 2 0 81.99 49.51 20.37 o 8 2 0 724.13 723.15 48.09 o 9 2 0 6670.25 6839.25 133.97 o 10 2 0 1198.70 1305.70 67.42 o 11 2 0 616.78 644.13 73.89 o 12 2 0 75.84 56.11 63.84 o 1 3 0 6023.06 5806.24 79.77 o 2 3 0 1142.06 1284.58 39.68 o 3 3 0 13673.24 13569.18 177.66 o 4 3 0 242.28 205.70 23.48 o 5 3 0 2241.88 2154.89 58.82 o 6 3 0 267.90 317.84 32.59 o 7 3 0 11599.04 11508.93 184.41 o 8 3 0 106.39 67.28 32.77 o 9 3 0 279.33 314.66 46.16 o 10 3 0 33.54 43.79 45.19 o 11 3 0 3703.49 3938.36 190.96 o 12 3 0 3.91 17.81 89.86 o 0 4 0 2656.07 2670.31 75.49 o 1 4 0 2463.15 2466.91 56.61 o 2 4 0 84.78 60.89 21.06 o 3 4 0 1456.78 1477.26 64.98 o 4 4 0 3319.62 3359.43 81.33 o 5 4 0 6024.67 6195.52 120.25 o 6 4 0 413.49 386.37 41.32 o 7 4 0 137.72 98.58 37.63 o 8 4 0 391.30 381.03 49.46 o 9 4 0 4165.09 4053.32 118.16 o 10 4 0 773.33 876.66 81.36 o 1 5 0 659.65 693.77 59.54 o 2 5 0 9650.86 9965.92 169.98 o 3 5 0 1706.52 1807.04 93.71 o 4 5 0 155.08 172.89 40.72 o 5 5 0 65.75 71.24 41.74 o 6 5 0 2592.72 2550.41 94.79 o 7 5 0 486.30 523.34 60.45 o 8 5 0 1617.27 1614.28 87.53 o 9 5 0 122.13 111.48 61.84 o 0 6 0 5385.75 5896.41 308.00 o 1 6 0 124.22 174.57 67.14 o 2 6 0 479.68 499.14 67.49 o 3 6 0 79.18 70.94 55.92 o 4 6 0 5012.15 5220.65 149.89 o 5 6 0 13.42 6.29 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199.47 o 4 1 1 7638.77 7894.95 98.57 o 5 1 1 3866.60 3916.64 59.34 o 6 1 1 20.13 49.94 14.11 o 7 1 1 3878.65 3762.55 79.07 o 8 1 1 4345.95 4219.38 86.40 o 9 1 1 5940.55 6008.48 185.90 o 10 1 1 190.08 222.70 39.68 o 11 1 1 1227.76 1388.57 89.33 o 12 1 1 1066.84 1155.81 89.76 o 13 1 1 3317.59 3457.97 213.03 o -12 2 1 3823.19 3948.71 149.99 o -11 2 1 541.28 562.38 59.50 o -10 2 1 128.06 89.74 40.11 o -9 2 1 200.81 169.72 35.69 o -8 2 1 10236.43 10081.42 165.35 o -7 2 1 2556.59 2574.44 63.03 o -6 2 1 668.33 657.16 30.72 o -5 2 1 236.30 213.61 22.57 o -4 2 1 15857.31 15974.32 201.71 o -3 2 1 8952.70 9004.06 131.81 o -2 2 1 276.51 250.11 22.36 o -1 2 1 28.73 46.11 11.45 o 0 2 1 17538.93 17575.88 211.85 o 1 2 1 4008.44 3866.51 53.26 o 2 2 1 10805.10 10672.00 136.90 o 3 2 1 240.87 218.93 17.94 o 4 2 1 1389.52 1324.55 32.69 o 5 2 1 6015.82 6084.33 83.68 o 6 2 1 8477.25 8385.14 121.46 o 7 2 1 1311.46 1325.72 52.84 o 8 2 1 156.93 156.29 29.86 o 9 2 1 63.48 72.36 32.23 o 10 2 1 6493.38 6592.40 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7153.44 7429.79 167.48 o -3 4 1 333.50 301.51 31.43 o -2 4 1 2705.63 2795.43 62.09 o -1 4 1 89.26 81.31 18.92 o 0 4 1 2039.00 2132.09 47.43 o 1 4 1 1957.95 2011.98 52.32 o 2 4 1 6379.81 6416.86 103.70 o 3 4 1 39.77 28.98 23.84 o 4 4 1 1386.10 1431.89 75.90 o 5 4 1 816.07 838.34 49.12 o 6 4 1 9682.82 9691.13 174.97 o 7 4 1 1777.04 1787.04 102.87 o 8 4 1 8.78 -38.84 38.84 o 9 4 1 529.50 425.95 57.24 o 10 4 1 4259.39 4238.99 159.63 o -9 5 1 1175.91 1163.24 87.79 o -8 5 1 142.56 197.58 57.49 o -7 5 1 1018.83 879.91 68.75 o -6 5 1 1279.77 1267.76 71.78 o -5 5 1 3744.54 3881.22 107.57 o -4 5 1 49.22 140.45 56.42 o -3 5 1 282.59 226.45 40.24 o -2 5 1 1888.94 2034.05 89.73 o -1 5 1 4867.30 5200.50 121.86 o 0 5 1 972.03 1110.16 77.28 o 1 5 1 419.72 424.49 47.12 o 2 5 1 644.58 658.73 53.12 o 3 5 1 3214.90 3486.96 93.42 o 4 5 1 740.48 787.08 55.73 o 5 5 1 831.53 938.78 61.54 o 6 5 1 16.79 17.50 43.71 o 7 5 1 1395.08 1427.10 80.87 o 8 5 1 1421.86 1383.95 89.27 o 9 5 1 1924.38 1900.59 109.01 o -6 6 1 3.58 -11.45 57.95 o -5 6 1 504.93 501.30 97.09 o -4 6 1 155.86 116.08 61.54 o -3 6 1 7596.39 7589.96 177.82 o -2 6 1 1.81 164.79 115.91 o -1 6 1 0.64 -4.35 59.73 o 0 6 1 90.54 114.56 61.64 o 1 6 1 5420.75 5439.70 166.14 o 2 6 1 6.13 -52.30 59.08 o 3 6 1 283.05 197.29 60.66 o 4 6 1 5.83 -41.98 56.35 o 5 6 1 2450.68 2497.65 122.50 o 6 6 1 1.85 52.50 62.02 o -12 0 2 5236.65 5885.57 333.16 o -10 0 2 1911.44 1734.48 120.26 o -8 0 2 4874.29 4754.93 128.95 o -6 0 2 28475.32 29203.58 467.46 o -4 0 2 2453.23 2459.26 57.34 o -2 0 2 66526.75 67979.48 1188.26 o 0 0 2 248.56 237.29 8.53 o 2 0 2 4636.92 4776.76 83.29 o 4 0 2 5634.34 5303.91 115.53 o 6 0 2 2252.56 1971.42 67.55 o 8 0 2 8215.72 7997.65 254.23 o 10 0 2 3584.49 3507.66 179.61 o 12 0 2 3838.23 4066.98 283.84 o -13 1 2 2124.64 2258.45 241.57 o -12 1 2 1548.37 1472.99 97.24 o -11 1 2 139.24 110.99 52.91 o -10 1 2 2743.01 2909.06 122.23 o -9 1 2 2674.99 2607.88 73.86 o -8 1 2 4585.29 4686.32 138.33 o -7 1 2 746.08 850.55 44.29 o -6 1 2 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3365.74 3627.71 100.10 o 2 5 2 236.17 288.18 41.68 o 3 5 2 182.54 183.76 39.19 o 4 5 2 2638.50 2648.73 90.53 o 5 5 2 2582.36 2680.49 120.30 o 6 5 2 2887.84 2701.78 101.20 o 7 5 2 0.17 -27.00 47.09 o 8 5 2 1373.88 1459.79 85.28 o 9 5 2 1412.16 1310.89 108.39 o -6 6 2 2191.85 2107.33 102.99 o -5 6 2 44.37 44.69 62.87 o -4 6 2 440.11 418.45 69.78 o -3 6 2 9.13 79.65 56.89 o -2 6 2 4740.54 4845.11 139.36 o -1 6 2 43.83 54.74 60.49 o 0 6 2 795.00 718.87 90.51 o 1 6 2 4.14 -59.74 59.74 o 2 6 2 3857.85 4211.37 153.62 o 3 6 2 2.47 -28.41 54.90 o 4 6 2 519.45 515.83 76.12 o 5 6 2 50.62 75.81 58.65 o 6 6 2 1726.95 1760.94 157.86 o -11 0 3 3190.41 3281.92 164.34 o -9 0 3 4115.98 4012.06 169.60 o -7 0 3 5175.48 5080.22 128.56 o -5 0 3 21034.03 21342.44 399.27 o -3 0 3 42.58 11.29 17.64 o -1 0 3 23163.39 23540.82 360.00 o 1 0 3 5206.14 5504.47 107.85 o 3 0 3 37456.21 38658.59 595.25 o 5 0 3 1561.25 1459.26 45.54 o 7 0 3 9681.54 9426.45 176.44 o 9 0 3 5183.97 5075.51 157.31 o 11 0 3 762.14 554.04 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3061.87 220.83 o -5 0 27 559.06 453.40 94.52 o -3 0 27 4339.59 4142.30 268.73 o -1 0 27 1201.48 1383.89 198.24 o 1 0 27 2995.16 3330.71 357.77 o 3 0 27 1853.84 1951.05 155.48 o 5 0 27 2046.42 1972.45 139.74 o -6 1 27 1268.54 1204.26 105.92 o -5 1 27 2735.40 2646.03 117.50 o -4 1 27 14.61 27.27 59.78 o -3 1 27 3.67 24.68 57.11 o -2 1 27 805.46 975.55 86.68 o -1 1 27 5140.96 5175.26 160.13 o 0 1 27 678.81 793.48 79.89 o 1 1 27 1462.91 1559.18 99.67 o 2 1 27 95.47 182.27 93.27 o 3 1 27 2294.87 2377.24 119.99 o 4 1 27 891.91 888.17 80.38 o 5 1 27 1771.17 1777.17 98.92 o -5 2 27 2.09 127.09 132.99 o -4 2 27 1617.13 1466.85 97.87 o -3 2 27 1263.32 1163.73 88.26 o -2 2 27 1297.69 1208.01 95.39 o -1 2 27 56.10 34.62 64.05 o 0 2 27 687.82 706.02 81.74 o 1 2 27 1471.09 1301.85 96.93 o 2 2 27 3693.32 3564.03 221.52 o 3 2 27 464.92 353.74 74.28 o 4 2 27 103.02 88.81 65.83 o -2 3 27 1312.72 1197.67 222.44 o -1 3 27 19.09 8.46 83.25 o 0 3 27 4278.58 4153.62 211.39 o 1 3 27 0.57 -23.39 83.25 o -4 0 28 26.06 42.61 81.85 o -2 0 28 5064.39 5120.31 301.96 o 0 0 28 189.62 354.98 162.50 o 2 0 28 5045.24 5163.40 235.18 o 4 0 28 1997.29 2073.46 166.52 o -5 1 28 160.68 159.71 75.37 o -4 1 28 3084.90 2950.96 131.56 o -3 1 28 585.10 522.52 81.01 o -2 1 28 246.54 260.19 71.80 o -1 1 28 58.66 153.80 65.76 o 0 1 28 3767.70 3657.39 145.60 o 1 1 28 1498.29 1484.86 99.70 o 2 1 28 1253.75 1176.59 120.88 o 3 1 28 61.74 116.51 68.14 o 4 1 28 2061.82 2273.06 122.87 o -3 2 28 1206.16 1253.12 102.94 o -2 2 28 864.06 791.82 94.94 o -1 2 28 2477.44 2489.57 124.91 o 0 2 28 902.24 875.88 108.03 o 1 2 28 205.14 194.76 72.59 o 2 2 28 840.92 949.20 92.69 o -3 0 29 92.17 23.64 102.47 o -1 0 29 3938.40 3874.06 214.26 o 1 0 29 874.10 872.21 158.53 o 3 0 29 2691.47 2971.49 263.21 o -3 1 29 3009.36 3246.46 149.00 o -2 1 29 590.87 626.22 85.57 o -1 1 29 495.99 507.18 79.76 o 0 1 29 175.57 304.32 76.98 o 1 1 29 2921.31 3108.14 139.25 o 2 1 29 1059.18 1080.21 96.98 o 3 1 29 579.44 663.31 132.10 o -2 0 30 205.34 222.19 112.45 o 0 0 30 3558.72 3410.61 214.20 o