#------------------------------------------------------------------------------ #$Date: 2022-05-03 05:24:32 +0300 (Tue, 03 May 2022) $ #$Revision: 274831 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/40/2244084.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_2244084 _cell_angle_alpha 90.000 _cell_angle_beta 96.847 _cell_angle_gamma 90.000 _cell_length_a 16.0658 _cell_length_b 7.0329 _cell_length_c 12.7934 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.7107 _cod_data_source_file wm5642Isup2.hkl _cod_data_source_block I _shelx_title ' ENN48_2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 217.91 _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 2926.49 1476.05 388.98 o 3 0 0 1773.71 1262.92 58.96 o 4 0 0 13619.79 8913.86 231.78 o 5 0 0 2381.97 1537.03 38.12 o 6 0 0 20.46 24.58 2.56 o 7 0 0 7256.22 5687.05 257.01 o 8 0 0 2806.57 2162.87 104.47 o 9 0 0 573.03 503.00 17.71 o 10 0 0 184.04 190.03 12.77 o 11 0 0 978.23 1042.19 84.89 o 12 0 0 1324.55 1274.70 35.99 o 13 0 0 888.66 882.28 21.82 o 14 0 0 571.25 544.16 19.59 o 15 0 0 739.84 756.69 32.52 o 16 0 0 1533.32 1607.11 39.59 o 17 0 0 3463.42 3615.85 70.40 o 18 0 0 5670.45 6433.65 173.99 o 19 0 0 5011.25 5779.05 103.24 o 20 0 0 3149.50 3863.99 98.96 o 21 0 0 1544.33 1856.21 47.61 o 22 0 0 765.76 930.82 35.99 o 1 1 0 2020.08 2231.86 73.88 o 2 1 0 21393.78 23166.10 743.94 o 3 1 0 11843.99 11227.38 270.38 o 4 1 0 43465.62 40513.82 1868.47 o 5 1 0 30562.15 26606.85 692.50 o 6 1 0 3645.61 2984.01 103.01 o 7 1 0 3061.22 2453.70 64.79 o 8 1 0 969.65 877.64 29.61 o 9 1 0 305.23 229.71 7.66 o 10 1 0 131.97 123.56 7.32 o 11 1 0 1739.62 1532.09 41.58 o 12 1 0 1549.91 1430.69 27.29 o 13 1 0 3040.27 2732.72 52.31 o 14 1 0 2200.00 2151.52 52.35 o 15 1 0 4547.89 4483.29 109.15 o 16 1 0 2368.24 2476.72 43.05 o 17 1 0 1452.72 1551.02 27.22 o 18 1 0 174.76 197.51 12.17 o 19 1 0 3.24 11.23 8.34 o 20 1 0 373.18 416.54 16.92 o 21 1 0 1508.31 1936.94 37.06 o 22 1 0 899.67 1111.69 30.49 o 0 2 0 3676.35 3571.30 155.19 o 1 2 0 2354.87 2442.74 72.52 o 3 2 0 2363.67 2751.14 55.13 o 4 2 0 2985.75 3166.89 78.60 o 5 2 0 22.51 45.72 4.11 o 6 2 0 1682.06 1571.34 48.14 o 7 2 0 233.52 268.81 8.22 o 8 2 0 539.13 533.08 19.23 o 9 2 0 1031.66 970.45 35.51 o 10 2 0 43.68 34.18 4.72 o 11 2 0 4.40 15.40 4.46 o 12 2 0 1096.31 1002.59 28.99 o 13 2 0 959.10 844.18 17.63 o 14 2 0 370.47 321.91 11.70 o 15 2 0 475.18 475.78 17.24 o 16 2 0 3228.49 3372.14 51.49 o 17 2 0 1953.10 2060.57 38.95 o 18 2 0 858.15 915.65 20.33 o 19 2 0 1160.01 1325.12 28.68 o 20 2 0 1433.51 1660.39 32.55 o 21 2 0 713.41 891.06 33.74 o 1 3 0 211.16 223.03 7.46 o 2 3 0 248.94 296.82 8.35 o 3 3 0 13.40 26.93 2.70 o 4 3 0 167.57 200.81 7.02 o 5 3 0 10.71 35.23 5.90 o 6 3 0 6160.59 6805.96 183.61 o 7 3 0 9682.56 9640.79 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12.47 o 20 4 0 115.70 93.83 14.25 o 1 5 0 599.48 631.81 12.89 o 2 5 0 2386.87 2678.97 56.10 o 3 5 0 1026.51 1168.53 28.72 o 4 5 0 3303.33 3715.08 80.93 o 5 5 0 548.29 579.12 17.45 o 6 5 0 1638.75 1721.06 56.12 o 7 5 0 4066.42 3786.40 147.80 o 8 5 0 5051.87 4855.60 219.70 o 9 5 0 4653.68 4365.32 205.08 o 10 5 0 6348.03 5859.92 281.12 o 11 5 0 3069.61 2800.70 138.35 o 12 5 0 1242.50 1110.72 40.30 o 13 5 0 29.52 25.62 5.77 o 14 5 0 91.20 88.58 8.91 o 15 5 0 1448.72 1327.61 45.61 o 16 5 0 700.74 683.34 29.55 o 17 5 0 925.80 942.15 30.20 o 18 5 0 285.26 266.76 19.76 o 19 5 0 100.38 88.25 16.10 o 0 6 0 46.23 43.86 10.41 o 1 6 0 67.16 91.39 7.41 o 2 6 0 31.65 41.20 6.43 o 3 6 0 61.08 62.51 6.64 o 4 6 0 40.06 34.05 6.50 o 5 6 0 490.79 511.45 17.92 o 6 6 0 7074.80 6544.21 372.77 o 7 6 0 611.67 687.25 21.46 o 8 6 0 21.93 24.11 7.53 o 9 6 0 121.81 124.28 10.17 o 10 6 0 13.69 22.71 8.28 o 11 6 0 320.33 337.93 17.62 o 12 6 0 1212.15 1257.91 39.51 o 13 6 0 2086.24 2144.09 65.61 o 14 6 0 561.39 565.41 25.44 o 15 6 0 495.83 506.85 25.65 o 16 6 0 384.68 372.93 22.35 o 17 6 0 11.51 24.53 16.45 o 1 7 0 47.45 50.62 7.61 o 2 7 0 3.80 11.20 6.84 o 3 7 0 173.56 203.55 10.38 o 4 7 0 860.32 955.39 20.57 o 5 7 0 1131.70 1198.96 23.98 o 6 7 0 99.60 93.07 10.70 o 7 7 0 467.84 477.96 19.72 o 8 7 0 301.23 325.17 20.95 o 9 7 0 0.29 -2.97 8.48 o 10 7 0 170.97 183.18 14.34 o 11 7 0 49.01 49.43 13.45 o 12 7 0 0.44 9.51 12.30 o 13 7 0 20.37 5.55 12.64 o 14 7 0 64.98 56.16 15.61 o 15 7 0 87.07 63.32 15.69 o 0 8 0 2131.56 2269.31 48.56 o 1 8 0 891.28 965.24 19.36 o 2 8 0 9.54 2.74 7.85 o 3 8 0 8.96 9.79 7.80 o 4 8 0 4.25 11.02 8.69 o 5 8 0 867.27 886.53 33.98 o 6 8 0 2093.79 2135.63 68.81 o 7 8 0 973.12 994.59 26.88 o 8 8 0 31.56 29.31 11.43 o 9 8 0 156.23 123.65 16.42 o 10 8 0 173.89 145.92 17.69 o 11 8 0 150.23 114.37 16.68 o 12 8 0 361.96 334.06 22.25 o 13 8 0 62.94 62.78 15.70 o 1 9 0 827.85 841.48 21.83 o 2 9 0 1110.83 1111.94 30.86 o 3 9 0 791.53 808.07 28.14 o 4 9 0 669.36 707.79 29.59 o 5 9 0 97.66 104.59 14.80 o 6 9 0 69.46 70.14 14.08 o 7 9 0 130.15 132.78 15.62 o 8 9 0 397.15 369.14 23.29 o 9 9 0 1193.36 1126.83 42.89 o -22 1 1 93.09 106.79 15.09 o -21 1 1 227.86 297.01 16.89 o -20 1 1 141.01 149.90 12.00 o -19 1 1 489.50 578.28 19.28 o -18 1 1 79.39 79.06 9.85 o -17 1 1 12.12 24.28 7.49 o -16 1 1 484.59 511.67 16.01 o -15 1 1 1588.43 1568.18 24.24 o -14 1 1 2535.92 2417.80 50.12 o -13 1 1 1455.21 1388.12 26.03 o -12 1 1 2560.84 2265.24 46.58 o -11 1 1 295.81 247.08 12.47 o -10 1 1 0.35 6.15 3.44 o -9 1 1 9.31 10.19 2.90 o -8 1 1 2258.48 1769.85 50.56 o -7 1 1 4510.83 3669.77 146.73 o -6 1 1 1961.26 1656.42 88.23 o -5 1 1 1279.52 1233.06 38.51 o -4 1 1 1130.76 1173.23 37.20 o -3 1 1 22109.02 21358.87 668.85 o -2 1 1 15394.57 16292.45 559.72 o -1 1 1 3108.00 3110.25 127.95 o 0 1 1 97.64 94.73 6.16 o 1 1 1 812.19 901.06 26.04 o 2 1 1 1323.23 1355.88 54.82 o 3 1 1 789.14 822.53 33.22 o 4 1 1 12526.50 11489.92 452.70 o 5 1 1 5423.05 4730.69 151.53 o 6 1 1 5944.67 5383.86 205.96 o 7 1 1 5821.77 5061.24 179.72 o 8 1 1 206.65 142.85 7.19 o 9 1 1 235.54 230.02 9.43 o 10 1 1 472.20 415.08 14.88 o 11 1 1 469.98 371.68 13.43 o 12 1 1 462.17 364.64 13.77 o 13 1 1 806.92 732.11 19.40 o 14 1 1 2.07 1.97 5.40 o 15 1 1 12.79 19.20 6.78 o 16 1 1 41.31 40.42 7.90 o 17 1 1 592.55 659.78 20.65 o 18 1 1 695.24 766.33 23.03 o 19 1 1 622.87 660.75 19.09 o 20 1 1 72.97 84.73 11.14 o 21 1 1 0.08 12.86 9.55 o 22 1 1 159.78 188.46 16.43 o -22 2 1 74.47 70.41 14.34 o -21 2 1 27.70 34.64 12.18 o -20 2 1 531.74 640.23 20.53 o -19 2 1 965.13 1058.87 23.00 o -18 2 1 1684.39 1819.48 25.94 o -17 2 1 2397.34 2535.94 54.08 o -16 2 1 1663.79 1660.40 26.63 o -15 2 1 336.01 358.28 19.74 o -14 2 1 1882.42 1763.03 33.91 o -13 2 1 38.34 34.84 6.18 o -12 2 1 3263.98 2838.12 72.16 o -11 2 1 11798.52 10500.05 286.29 o -10 2 1 7155.59 6178.40 233.83 o -9 2 1 4947.87 4568.68 192.40 o -8 2 1 1150.18 1044.37 33.66 o -7 2 1 220.35 266.09 13.95 o -6 2 1 3289.61 3146.76 64.65 o -5 2 1 211.06 323.85 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400.35 376.26 20.98 o 11 4 1 2746.56 2581.52 108.13 o 12 4 1 10.22 11.80 5.05 o 13 4 1 155.93 140.50 8.24 o 14 4 1 208.65 196.20 9.68 o 15 4 1 219.31 214.49 10.25 o 16 4 1 159.77 169.96 12.22 o 17 4 1 200.04 193.14 11.55 o 18 4 1 430.41 429.11 17.06 o 19 4 1 219.39 240.46 18.69 o 20 4 1 749.85 886.23 31.01 o -19 5 1 239.57 237.32 21.77 o -18 5 1 955.66 931.07 28.72 o -17 5 1 247.55 230.84 16.97 o -16 5 1 486.13 475.99 20.00 o -15 5 1 92.58 89.80 9.74 o -14 5 1 358.16 391.79 20.31 o -13 5 1 377.96 341.60 18.70 o -12 5 1 857.60 802.62 33.33 o -11 5 1 2053.26 1885.27 87.15 o -10 5 1 2320.74 2246.94 79.15 o -9 5 1 38.44 42.76 7.09 o -8 5 1 2421.03 2494.58 71.47 o -7 5 1 8491.42 9274.02 213.73 o -6 5 1 2057.25 2204.86 47.85 o -5 5 1 1484.23 1661.01 40.39 o -4 5 1 100.99 119.27 6.68 o -3 5 1 551.28 688.13 14.80 o -2 5 1 462.22 524.34 11.68 o -1 5 1 526.01 610.17 13.80 o 0 5 1 1539.64 1648.94 36.57 o 1 5 1 760.33 830.63 22.08 o 2 5 1 2310.44 2650.42 59.69 o 3 5 1 904.94 946.45 40.82 o 4 5 1 277.95 248.92 7.97 o 5 5 1 1107.55 1209.63 37.09 o 6 5 1 1290.74 1384.33 39.19 o 7 5 1 686.88 725.36 17.50 o 8 5 1 2224.17 2370.46 75.96 o 9 5 1 2831.32 2909.27 98.84 o 10 5 1 2167.41 2218.32 52.65 o 11 5 1 2075.09 2105.30 69.95 o 12 5 1 1074.53 1070.92 26.45 o 13 5 1 299.60 288.58 14.51 o 14 5 1 235.40 219.91 12.37 o 15 5 1 139.30 136.89 10.84 o 16 5 1 34.44 22.36 11.05 o 17 5 1 37.13 44.87 13.31 o 18 5 1 423.94 450.20 27.18 o 19 5 1 130.50 108.26 16.02 o -17 6 1 160.20 146.61 20.48 o -16 6 1 2.20 13.19 12.72 o -15 6 1 14.54 20.71 12.02 o -14 6 1 7.32 -7.10 10.26 o -13 6 1 121.61 108.52 13.59 o -12 6 1 1527.34 1535.45 36.68 o -11 6 1 129.32 124.80 11.52 o -10 6 1 1955.97 1839.99 79.36 o -9 6 1 205.06 216.26 12.23 o -8 6 1 42.48 44.26 6.26 o -7 6 1 2436.44 2489.04 53.15 o -6 6 1 3588.96 3933.67 80.83 o -5 6 1 12655.24 13794.96 278.53 o -4 6 1 4643.30 4976.27 93.36 o -3 6 1 8300.39 9080.09 171.81 o -2 6 1 5787.18 6383.08 127.07 o -1 6 1 2284.91 2437.86 49.23 o 0 6 1 149.49 170.49 9.07 o 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