#------------------------------------------------------------------------------ #$Date: 2021-10-20 05:23:25 +0300 (Wed, 20 Oct 2021) $ #$Revision: 270045 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/39/2243940.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_2243940 _cell_angle_alpha 90.000 _cell_angle_beta 114.014 _cell_angle_gamma 90.000 _cell_length_a 13.3729 _cell_length_b 8.9363 _cell_length_c 16.4248 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.7003 _cod_data_source_file ex2048Isup2.hkl _cod_data_source_block I _shelx_title ' ms2_a.res in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 219.47 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, 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 -12 0 70.16 123.81 59.84 o 3 -12 0 123.39 134.65 46.43 o 4 -12 0 80.90 133.61 46.43 o 5 -12 0 161.61 165.55 34.28 o 1 -11 0 139.01 101.11 39.72 o 2 -11 0 55.67 34.05 38.18 o 3 -11 0 214.05 263.76 35.64 o 4 -11 0 328.46 371.32 43.32 o 5 -11 0 267.69 243.40 38.05 o 6 -11 0 6.39 -8.06 25.28 o 7 -11 0 286.57 279.81 41.20 o 8 -11 0 190.69 241.44 41.03 o 0 -10 0 359.37 283.17 52.10 o 1 -10 0 569.78 518.03 34.76 o 2 -10 0 112.83 67.62 23.55 o 3 -10 0 119.59 155.22 27.50 o 4 -10 0 237.70 222.93 33.78 o 5 -10 0 382.82 443.11 35.28 o 6 -10 0 827.00 892.30 46.34 o 7 -10 0 82.66 68.16 20.47 o 8 -10 0 717.67 715.07 57.62 o 9 -10 0 309.02 349.72 44.27 o 10 -10 0 25.15 4.35 25.71 o 1 -9 0 689.20 680.72 26.49 o 2 -9 0 514.57 561.37 29.95 o 3 -9 0 670.78 650.35 31.61 o 4 -9 0 910.29 965.36 44.44 o 5 -9 0 1142.91 1022.10 45.53 o 6 -9 0 60.12 26.92 15.71 o 7 -9 0 525.29 560.08 37.47 o 8 -9 0 398.34 403.93 42.20 o 9 -9 0 5.22 9.06 15.94 o 10 -9 0 99.32 74.82 28.63 o 11 -9 0 258.99 258.61 40.12 o 12 -9 0 40.13 15.53 27.08 o 0 -8 0 7546.15 7261.54 134.21 o 1 -8 0 1579.49 1581.54 30.83 o 2 -8 0 748.21 692.95 25.08 o 3 -8 0 964.08 875.32 27.21 o 4 -8 0 89.33 68.94 14.12 o 5 -8 0 65.99 101.98 24.60 o 6 -8 0 92.87 85.70 17.31 o 7 -8 0 13.27 29.05 14.27 o 8 -8 0 34.40 45.33 15.93 o 9 -8 0 36.57 37.56 16.74 o 10 -8 0 208.77 250.66 27.18 o 11 -8 0 122.62 196.53 35.76 o 12 -8 0 405.11 408.43 79.19 o 13 -8 0 248.91 221.90 37.97 o 1 -7 0 529.34 682.80 38.89 o 2 -7 0 184.15 176.44 9.32 o 3 -7 0 1375.43 1250.16 25.00 o 4 -7 0 1414.58 1378.26 28.00 o 5 -7 0 857.37 888.14 22.21 o 6 -7 0 561.83 591.00 23.99 o 7 -7 0 2884.36 2784.73 57.39 o 8 -7 0 1163.74 1181.67 38.27 o 9 -7 0 533.70 464.15 26.22 o 10 -7 0 146.17 115.52 19.95 o 11 -7 0 88.61 83.74 18.73 o 12 -7 0 19.08 16.25 22.43 o 13 -7 0 144.06 160.97 33.16 o 14 -7 0 264.77 274.38 39.66 o 0 -6 0 1121.81 1076.98 27.05 o 1 -6 0 966.43 991.28 26.80 o 2 -6 0 495.69 502.72 19.28 o 3 -6 0 1257.60 1332.23 24.22 o 4 -6 0 1026.84 984.60 20.68 o 5 -6 0 104.19 101.07 8.20 o 6 -6 0 267.10 283.42 12.41 o 7 -6 0 276.06 247.19 12.69 o 8 -6 0 2271.30 2224.70 48.52 o 9 -6 0 2413.93 2268.62 49.83 o 10 -6 0 153.92 164.73 14.59 o 11 -6 0 773.11 704.39 46.38 o 12 -6 0 861.36 829.55 56.52 o 13 -6 0 288.34 265.75 36.54 o 14 -6 0 81.69 97.84 28.70 o 15 -6 0 51.33 69.56 27.87 o 1 -5 0 509.20 511.57 14.69 o 2 -5 0 494.10 649.78 18.33 o 3 -5 0 499.16 439.38 15.79 o 4 -5 0 2954.36 2905.23 40.00 o 5 -5 0 1106.67 1195.21 21.75 o 6 -5 0 20.29 29.59 5.50 o 7 -5 0 1369.75 1244.36 24.33 o 8 -5 0 1498.18 1566.15 31.39 o 9 -5 0 1505.00 1494.62 30.99 o 10 -5 0 494.91 525.75 20.37 o 11 -5 0 200.76 194.61 14.72 o 12 -5 0 146.29 163.10 14.42 o 13 -5 0 61.92 70.76 14.88 o 14 -5 0 41.55 32.07 22.80 o 15 -5 0 9.67 4.46 20.92 o 16 -5 0 118.24 53.14 42.30 o 0 -4 0 16406.58 16740.24 223.17 o 1 -4 0 5401.91 5833.49 58.84 o 2 -4 0 592.37 517.78 10.33 o 3 -4 0 3887.97 3608.06 45.40 o 4 -4 0 7345.22 7310.21 84.79 o 5 -4 0 3830.08 3759.75 45.57 o 6 -4 0 1514.34 1510.25 23.14 o 7 -4 0 140.94 112.23 7.28 o 8 -4 0 92.35 103.34 7.32 o 9 -4 0 275.90 307.34 13.70 o 10 -4 0 385.76 303.77 13.98 o 11 -4 0 182.52 203.64 12.99 o 12 -4 0 765.38 809.56 24.60 o 13 -4 0 47.16 35.82 8.72 o 14 -4 0 106.85 138.08 15.49 o 15 -4 0 185.27 193.75 31.36 o 16 -4 0 9.48 -8.91 20.64 o 1 -3 0 3163.18 3203.47 32.17 o 2 -3 0 1829.40 1879.34 20.60 o 3 -3 0 815.73 819.04 14.35 o 4 -3 0 4266.99 4444.76 50.39 o 5 -3 0 3284.88 3412.95 42.43 o 6 -3 0 536.36 517.13 13.69 o 7 -3 0 1966.93 1929.40 27.71 o 8 -3 0 2758.79 2751.94 34.61 o 9 -3 0 1053.11 1003.62 18.57 o 10 -3 0 738.16 703.54 18.75 o 11 -3 0 501.80 469.85 17.74 o 12 -3 0 319.74 377.51 17.21 o 13 -3 0 795.09 835.63 25.01 o 14 -3 0 59.08 72.04 11.76 o 15 -3 0 134.46 140.90 20.92 o 16 -3 0 407.82 371.83 31.06 o 0 -2 0 76.60 65.35 3.86 o 1 -2 0 5919.45 6189.61 54.76 o 2 -2 0 2231.14 2229.73 22.62 o 3 -2 0 1553.12 1646.40 18.32 o 4 -2 0 11250.91 11410.73 139.60 o 5 -2 0 983.53 963.81 17.92 o 6 -2 0 652.80 762.58 13.14 o 7 -2 0 26.39 19.08 3.43 o 8 -2 0 3141.19 3035.22 47.21 o 9 -2 0 674.61 662.19 15.41 o 10 -2 0 12.26 8.48 4.69 o 11 -2 0 729.22 677.42 20.18 o 12 -2 0 1290.25 1160.64 27.81 o 13 -2 0 728.10 716.71 22.46 o 14 -2 0 58.70 52.90 9.70 o 15 -2 0 211.69 231.30 20.76 o 16 -2 0 363.89 424.79 31.25 o 17 -2 0 36.28 22.41 14.64 o 1 -1 0 5624.72 6264.10 58.45 o 2 -1 0 1354.12 1412.77 15.55 o 3 -1 0 6678.10 7527.77 97.41 o 4 -1 0 7017.51 8068.67 128.86 o 5 -1 0 6828.04 7215.84 135.98 o 6 -1 0 46.98 51.19 3.64 o 7 -1 0 1488.10 1496.73 34.16 o 8 -1 0 2163.73 2248.18 36.95 o 9 -1 0 451.27 417.49 10.60 o 10 -1 0 43.22 35.23 5.52 o 11 -1 0 858.53 797.52 21.13 o 12 -1 0 162.25 146.72 10.55 o 13 -1 0 62.09 51.06 8.77 o 14 -1 0 57.88 64.03 8.93 o 15 -1 0 754.85 705.66 31.87 o 16 -1 0 1148.05 1199.96 40.79 o 17 -1 0 711.40 733.10 35.60 o 1 0 0 13203.92 16935.17 221.36 o 2 0 0 3261.34 3055.05 31.74 o 3 0 0 28730.12 31526.50 322.85 o 4 0 0 99.98 146.46 3.73 o 5 0 0 74.31 51.79 4.14 o 6 0 0 679.69 706.50 11.79 o 7 0 0 180.26 246.43 6.81 o 8 0 0 238.15 222.90 7.24 o 9 0 0 123.45 144.58 6.72 o 10 0 0 939.86 954.42 19.56 o 11 0 0 226.42 248.87 11.51 o 12 0 0 1044.26 1252.67 27.93 o 13 0 0 288.88 275.94 14.22 o 14 0 0 201.44 208.30 13.26 o 15 0 0 301.72 411.58 23.97 o 16 0 0 93.57 87.06 14.26 o 17 0 0 89.42 128.97 33.02 o 1 1 0 5316.53 5785.94 54.20 o 2 1 0 1392.09 1469.94 21.40 o 3 1 0 7165.25 7907.66 95.81 o 4 1 0 6978.54 7931.35 129.16 o 5 1 0 6933.15 7472.45 168.17 o 6 1 0 45.90 52.74 3.31 o 7 1 0 1252.96 1287.57 22.43 o 8 1 0 1897.97 1995.59 30.84 o 9 1 0 579.32 563.08 13.58 o 10 1 0 48.52 41.51 5.77 o 11 1 0 903.11 906.71 26.99 o 12 1 0 166.24 150.78 11.11 o 13 1 0 70.05 84.45 10.38 o 14 1 0 56.02 52.31 9.74 o 15 1 0 794.53 858.10 30.38 o 16 1 0 1250.73 1431.58 68.30 o 17 1 0 720.12 789.19 52.53 o 0 2 0 268.04 256.21 7.23 o 1 2 0 5986.96 6382.21 58.76 o 2 2 0 2316.06 2287.95 24.40 o 3 2 0 1358.54 1481.23 18.05 o 4 2 0 10798.46 10758.47 110.97 o 5 2 0 904.21 890.13 20.93 o 6 2 0 591.62 693.74 11.28 o 7 2 0 39.57 31.66 3.16 o 8 2 0 3049.83 3002.28 52.35 o 9 2 0 695.23 684.32 14.68 o 10 2 0 13.05 11.87 4.92 o 11 2 0 813.35 809.63 23.11 o 12 2 0 1335.93 1277.88 29.75 o 13 2 0 827.81 836.95 24.17 o 14 2 0 60.01 50.75 10.93 o 15 2 0 185.21 203.64 18.18 o 16 2 0 417.28 495.34 42.08 o 17 2 0 35.75 52.21 28.63 o 1 3 0 2994.27 3031.99 32.33 o 2 3 0 1792.14 1881.77 24.02 o 3 3 0 653.99 663.78 12.40 o 4 3 0 4057.26 4264.49 48.65 o 5 3 0 3451.85 3605.63 41.90 o 6 3 0 569.24 565.32 10.45 o 7 3 0 2083.54 2106.60 26.90 o 8 3 0 3044.97 3102.06 39.95 o 9 3 0 912.73 884.96 18.70 o 10 3 0 661.91 652.09 16.64 o 11 3 0 565.66 563.86 18.71 o 12 3 0 323.10 381.14 20.64 o 13 3 0 749.29 779.85 32.79 o 14 3 0 56.53 61.89 10.99 o 15 3 0 98.06 56.75 24.76 o 16 3 0 346.38 347.65 48.49 o 0 4 0 15737.80 15750.42 211.35 o 1 4 0 5598.45 5915.00 62.89 o 2 4 0 587.34 520.07 11.08 o 3 4 0 3947.84 3795.89 44.71 o 4 4 0 7162.33 7063.15 74.45 o 5 4 0 3769.96 3558.83 43.03 o 6 4 0 1604.55 1594.05 22.87 o 7 4 0 109.66 89.61 6.60 o 8 4 0 66.35 71.11 7.50 o 9 4 0 181.20 193.62 11.35 o 10 4 0 427.44 346.65 19.00 o 11 4 0 180.90 194.65 20.95 o 12 4 0 760.27 781.41 31.70 o 13 4 0 61.08 55.79 11.41 o 14 4 0 102.44 100.20 12.55 o 15 4 0 193.72 185.20 37.66 o 16 4 0 1.26 8.77 22.18 o 1 5 0 594.53 600.36 16.85 o 2 5 0 458.12 632.35 21.98 o 3 5 0 567.21 510.04 18.68 o 4 5 0 2967.32 3033.29 62.17 o 5 5 0 1047.11 1073.49 19.10 o 6 5 0 18.18 24.24 5.31 o 7 5 0 1418.85 1302.60 22.85 o 8 5 0 1431.10 1460.06 29.61 o 9 5 0 1543.03 1492.58 33.87 o 10 5 0 510.20 529.86 28.97 o 11 5 0 232.32 266.61 23.71 o 12 5 0 151.96 171.30 16.86 o 13 5 0 71.84 101.20 14.27 o 14 5 0 46.29 50.06 13.50 o 15 5 0 21.76 40.75 26.83 o 0 6 0 808.56 812.08 24.46 o 1 6 0 768.15 776.36 31.20 o 2 6 0 526.12 510.27 15.21 o 3 6 0 1244.51 1353.09 24.19 o 4 6 0 996.98 966.23 20.07 o 5 6 0 106.77 100.44 8.24 o 6 6 0 281.14 289.35 12.78 o 7 6 0 322.36 322.84 13.42 o 8 6 0 2309.98 2210.74 49.89 o 9 6 0 2558.61 2378.51 53.08 o 10 6 0 143.11 178.17 17.59 o 11 6 0 787.24 678.90 31.35 o 12 6 0 948.66 958.86 37.40 o 13 6 0 306.90 308.30 47.20 o 14 6 0 93.83 117.52 16.82 o 15 6 0 64.92 78.93 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121.16 20.67 o 2 -10 1 80.23 122.86 26.00 o 3 -10 1 280.25 231.88 31.88 o 4 -10 1 266.49 258.34 35.62 o 5 -10 1 357.90 430.51 44.76 o 6 -10 1 90.25 124.02 30.64 o 7 -10 1 249.64 277.62 31.63 o 8 -10 1 119.82 133.67 33.56 o 9 -10 1 61.51 16.18 25.78 o 10 -10 1 29.86 5.44 26.62 o -12 -9 1 163.35 144.30 34.66 o -11 -9 1 87.75 123.37 31.79 o -10 -9 1 250.01 253.47 61.11 o -9 -9 1 269.54 269.80 28.15 o -8 -9 1 39.88 9.08 17.34 o -7 -9 1 76.82 62.34 17.79 o -6 -9 1 98.62 134.22 21.63 o -5 -9 1 770.32 788.27 40.65 o -4 -9 1 286.93 226.77 24.49 o -3 -9 1 364.38 392.87 26.65 o -2 -9 1 1522.92 1666.20 48.54 o -1 -9 1 1480.29 1400.27 37.41 o 0 -9 1 1435.35 1461.82 35.44 o 1 -9 1 753.73 728.27 35.66 o 2 -9 1 507.19 478.48 28.46 o 3 -9 1 387.84 463.84 35.07 o 4 -9 1 1024.32 1008.77 45.57 o 5 -9 1 385.06 421.39 33.08 o 6 -9 1 293.59 319.11 29.73 o 7 -9 1 30.86 42.89 17.34 o 8 -9 1 58.85 62.98 19.06 o 9 -9 1 567.69 560.85 42.47 o 10 -9 1 339.14 421.51 49.26 o 11 -9 1 414.69 484.27 53.62 o 12 -9 1 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