#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:54:34 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199211 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/22/2242251.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_2242251 _cell_angle_alpha 90.000 _cell_angle_beta 105.909 _cell_angle_gamma 90.000 _cell_length_a 16.6868 _cell_length_b 4.9600 _cell_length_c 17.2353 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.7929 _cod_data_source_file mw2132Isup2.hkl _cod_data_source_block I _shelx_title ' SKMT10 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 148.54 _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 5.60 4.74 0.91 o 3 0 0 12518.10 13077.45 96.20 o 4 0 0 1282.32 1221.59 20.85 o 5 0 0 633.75 683.18 17.82 o 6 0 0 2987.34 2860.23 56.80 o 7 0 0 1923.68 1715.58 48.17 o 8 0 0 1854.32 1566.04 50.09 o 9 0 0 15.07 5.09 2.71 o 10 0 0 2115.25 1940.62 71.45 o 11 0 0 114.23 117.44 27.11 o 12 0 0 37.36 38.75 3.89 o 13 0 0 93.73 92.77 5.40 o 14 0 0 792.91 874.79 17.76 o 15 0 0 21.40 19.99 2.69 o 16 0 0 9.57 10.09 1.52 o 17 0 0 105.28 97.18 7.13 o 18 0 0 1825.63 1722.54 42.33 o 19 0 0 208.20 206.68 14.38 o 20 0 0 361.65 331.33 10.19 o 1 1 0 1264.09 1203.26 37.49 o 2 1 0 4680.97 5250.44 57.63 o 3 1 0 22065.32 24464.88 161.85 o 4 1 0 1361.31 1417.78 19.33 o 5 1 0 176.58 145.80 6.52 o 6 1 0 5.20 2.68 1.15 o 7 1 0 1202.48 1306.57 27.97 o 8 1 0 640.59 688.04 22.01 o 9 1 0 501.29 491.47 20.17 o 10 1 0 177.73 164.08 13.73 o 11 1 0 1162.00 1086.52 45.58 o 12 1 0 4.16 1.92 1.11 o 13 1 0 91.11 87.13 4.11 o 14 1 0 129.06 129.22 5.25 o 15 1 0 425.61 448.43 9.74 o 16 1 0 445.35 410.98 9.79 o 17 1 0 1214.23 1258.33 29.44 o 18 1 0 22.48 18.16 1.74 o 19 1 0 40.09 33.92 1.88 o 0 2 0 6208.76 6342.70 88.81 o 1 2 0 3798.67 3786.15 38.49 o 2 2 0 865.04 826.77 16.81 o 3 2 0 175.33 244.78 8.92 o 4 2 0 476.24 515.60 38.55 o 5 2 0 45.15 38.41 8.10 o 6 2 0 1587.95 1565.84 158.90 o 7 2 0 183.58 142.57 11.26 o 8 2 0 2112.19 2010.27 45.83 o 9 2 0 565.12 508.27 24.72 o 10 2 0 378.61 372.51 21.02 o 11 2 0 434.69 455.95 11.25 o 12 2 0 1.92 3.27 1.54 o 13 2 0 545.36 558.97 25.19 o 14 2 0 902.32 920.54 37.46 o 15 2 0 18.90 24.23 3.29 o 16 2 0 292.94 287.65 18.29 o 17 2 0 414.93 447.45 13.97 o 18 2 0 509.17 512.46 12.88 o 19 2 0 146.38 112.04 7.59 o 1 3 0 352.38 409.14 26.46 o 2 3 0 88.65 70.31 9.55 o 3 3 0 101.37 82.15 10.01 o 4 3 0 45.87 30.07 6.14 o 5 3 0 90.18 70.36 8.83 o 6 3 0 16.99 4.98 2.62 o 7 3 0 391.18 425.68 18.21 o 8 3 0 79.12 71.04 5.52 o 9 3 0 160.06 166.95 10.18 o 10 3 0 193.81 212.47 10.04 o 11 3 0 462.38 431.68 11.92 o 12 3 0 31.67 31.79 3.03 o 13 3 0 116.97 112.85 5.47 o 14 3 0 186.59 182.82 6.77 o 15 3 0 33.87 38.22 3.18 o 16 3 0 0.42 1.23 1.81 o 17 3 0 426.02 404.69 38.37 o 0 4 0 199.61 214.55 20.04 o 1 4 0 0.83 2.13 1.59 o 2 4 0 28.56 26.69 3.32 o 3 4 0 4.78 4.82 2.17 o 4 4 0 133.83 144.41 5.73 o 5 4 0 55.12 57.45 3.70 o 6 4 0 38.71 37.35 3.93 o 7 4 0 379.97 390.82 12.59 o 8 4 0 278.53 271.16 12.75 o 9 4 0 702.32 725.77 21.22 o 10 4 0 368.79 355.52 12.15 o 11 4 0 146.62 137.14 24.44 o 12 4 0 0.21 -4.06 5.91 o 13 4 0 22.79 20.45 3.40 o 14 4 0 474.47 481.27 19.63 o 15 4 0 203.43 261.26 126.16 o 1 5 0 38.91 43.57 4.53 o 2 5 0 67.34 77.16 6.16 o 3 5 0 77.50 97.76 7.36 o 4 5 0 376.47 401.02 14.90 o 5 5 0 337.89 359.63 9.86 o 6 5 0 2.95 1.61 1.36 o 7 5 0 70.09 70.27 4.33 o 8 5 0 48.80 46.63 4.87 o 9 5 0 2.75 2.36 1.51 o 10 5 0 25.60 26.23 3.30 o 11 5 0 11.08 7.35 2.03 o 12 5 0 1.06 1.26 0.73 o 0 6 0 163.27 181.58 20.52 o 1 6 0 105.94 85.84 9.65 o 2 6 0 7.13 5.50 4.78 o 3 6 0 220.44 242.65 23.61 o 4 6 0 0.56 -1.80 4.17 o 5 6 0 14.92 12.92 4.84 o -20 1 1 0.59 -0.42 0.69 o -19 1 1 212.11 183.64 5.15 o -18 1 1 68.69 70.52 4.32 o -17 1 1 426.47 440.33 11.69 o -16 1 1 0.27 0.56 0.78 o -15 1 1 55.25 54.38 3.76 o -14 1 1 66.00 63.89 3.66 o -13 1 1 24.34 23.25 2.09 o -12 1 1 188.17 201.96 8.70 o -11 1 1 735.92 729.02 28.00 o -10 1 1 127.02 120.47 10.74 o -9 1 1 181.07 188.44 12.29 o -8 1 1 581.94 610.78 20.73 o -7 1 1 26.45 23.22 3.07 o -6 1 1 843.37 897.53 23.84 o -5 1 1 112.09 134.33 6.51 o -4 1 1 959.64 977.98 20.04 o -3 1 1 1454.18 1433.89 25.31 o -2 1 1 3.70 2.89 1.02 o -1 1 1 9684.47 10056.50 148.80 o 0 1 1 1274.43 1455.19 13.38 o 1 1 1 3644.92 4092.92 43.34 o 2 1 1 2227.45 2535.41 31.44 o 3 1 1 1957.84 2215.01 28.51 o 4 1 1 20725.35 22226.68 324.12 o 5 1 1 418.42 466.91 49.67 o 6 1 1 141.44 135.91 17.29 o 7 1 1 98.45 95.62 12.53 o 8 1 1 195.01 203.04 13.43 o 9 1 1 15.63 5.12 2.44 o 10 1 1 529.69 497.19 30.57 o 11 1 1 508.24 463.82 20.83 o 12 1 1 49.67 59.44 3.26 o 13 1 1 177.51 186.85 6.27 o 14 1 1 31.43 39.50 3.03 o 15 1 1 491.59 539.29 12.51 o 16 1 1 287.77 301.69 8.30 o 17 1 1 9.77 8.10 1.83 o 18 1 1 0.59 1.17 0.49 o 19 1 1 105.48 88.62 4.40 o -19 2 1 122.13 110.97 4.84 o -18 2 1 52.20 54.68 4.10 o -17 2 1 133.56 133.16 7.41 o -16 2 1 506.03 509.07 24.56 o -15 2 1 32.30 34.48 4.03 o -14 2 1 602.88 606.50 25.59 o -13 2 1 0.02 1.49 0.86 o -12 2 1 73.59 73.73 4.39 o -11 2 1 580.38 615.28 30.08 o -10 2 1 1170.96 1029.90 42.77 o -9 2 1 700.15 643.14 27.70 o -8 2 1 262.42 260.83 16.53 o -7 2 1 1466.13 1513.00 37.92 o -6 2 1 995.97 975.01 26.92 o -5 2 1 361.59 394.02 16.33 o -4 2 1 786.13 943.07 21.45 o -3 2 1 950.79 1015.54 17.30 o -2 2 1 44.47 55.85 4.04 o -1 2 1 1172.68 1111.56 40.28 o 0 2 1 776.00 737.83 20.23 o 1 2 1 913.67 885.63 28.73 o 2 2 1 560.70 558.88 13.21 o 3 2 1 1834.85 2119.19 26.37 o 4 2 1 822.79 945.91 22.10 o 5 2 1 21.59 27.72 4.45 o 6 2 1 2136.73 2565.35 46.20 o 7 2 1 3882.18 3867.23 377.39 o 8 2 1 502.09 515.28 23.06 o 9 2 1 3.85 2.01 4.38 o 10 2 1 0.06 1.46 2.40 o 11 2 1 757.84 831.86 40.14 o 12 2 1 21.71 20.82 2.17 o 13 2 1 40.16 30.97 4.01 o 14 2 1 1.85 3.54 1.42 o 15 2 1 14.79 17.93 2.64 o 16 2 1 5.57 4.43 1.49 o 17 2 1 0.78 2.09 1.62 o 18 2 1 117.74 117.94 6.77 o -18 3 1 0.03 1.10 0.68 o -17 3 1 129.25 117.89 16.36 o -16 3 1 56.67 58.41 3.92 o -15 3 1 68.55 62.50 3.70 o -14 3 1 15.73 11.63 1.91 o -13 3 1 204.46 212.80 7.57 o -12 3 1 0.70 0.33 0.57 o -11 3 1 914.59 890.72 23.40 o -10 3 1 302.77 332.38 9.51 o -9 3 1 8.76 7.83 2.24 o -8 3 1 451.71 474.29 17.18 o -7 3 1 1243.26 1202.11 39.35 o -6 3 1 64.53 49.33 7.89 o -5 3 1 3.49 4.98 2.89 o -4 3 1 1359.65 1354.66 38.68 o -3 3 1 19.34 25.58 4.33 o -2 3 1 56.88 53.66 6.15 o -1 3 1 738.06 855.99 39.31 o 0 3 1 85.56 76.20 7.90 o 1 3 1 351.47 340.91 15.69 o 2 3 1 351.73 287.60 19.18 o 3 3 1 176.46 125.07 11.38 o 4 3 1 873.84 830.94 30.01 o 5 3 1 345.99 336.22 19.42 o 6 3 1 24.59 23.06 4.95 o 7 3 1 1661.04 1801.94 50.67 o 8 3 1 112.97 127.43 8.02 o 9 3 1 146.30 141.50 6.53 o 10 3 1 2322.12 2286.81 29.60 o 11 3 1 526.38 512.12 12.10 o 12 3 1 150.09 147.82 8.16 o 13 3 1 1.56 1.92 1.19 o 14 3 1 1.12 1.48 0.56 o 15 3 1 163.71 163.95 6.34 o 16 3 1 279.37 300.96 15.93 o 17 3 1 225.11 219.19 23.93 o -15 4 1 200.04 252.61 59.51 o -14 4 1 31.95 30.52 3.59 o -13 4 1 104.15 101.32 15.92 o -12 4 1 25.90 28.26 3.40 o -11 4 1 102.73 106.70 6.93 o -10 4 1 762.66 742.70 18.87 o -9 4 1 309.60 318.89 9.84 o -8 4 1 143.64 148.97 6.69 o -7 4 1 844.53 845.94 18.64 o -6 4 1 174.46 177.69 8.48 o -5 4 1 2.38 1.11 1.58 o -4 4 1 6.17 6.83 1.70 o -3 4 1 15.29 13.42 3.77 o -2 4 1 861.26 934.48 28.61 o -1 4 1 373.30 359.07 14.29 o 0 4 1 36.42 23.57 3.20 o 1 4 1 101.87 110.43 7.83 o 2 4 1 234.90 239.43 8.78 o 3 4 1 1.99 3.80 1.75 o 4 4 1 771.55 840.43 29.25 o 5 4 1 2.51 3.28 2.83 o 6 4 1 116.77 113.20 8.16 o 7 4 1 1294.54 1341.76 42.68 o 8 4 1 523.36 555.82 18.52 o 9 4 1 135.28 137.77 7.58 o 10 4 1 123.98 125.19 6.91 o 11 4 1 105.06 88.77 7.84 o 12 4 1 0.87 1.70 1.93 o 13 4 1 18.12 15.15 2.16 o 14 4 1 5.42 4.62 2.82 o 15 4 1 23.16 38.24 4.86 o -12 5 1 89.47 83.90 5.18 o -11 5 1 32.95 26.53 4.53 o -10 5 1 226.22 226.64 12.75 o -9 5 1 46.97 52.88 7.24 o -8 5 1 89.07 105.51 7.34 o -7 5 1 329.55 359.79 14.21 o -6 5 1 342.03 370.77 14.80 o -5 5 1 413.81 456.83 16.52 o -4 5 1 10.73 10.77 2.61 o -3 5 1 4.58 6.41 4.27 o -2 5 1 510.47 515.63 16.70 o -1 5 1 561.43 565.98 22.23 o 0 5 1 77.13 70.12 6.10 o 1 5 1 1998.32 2259.28 43.89 o 2 5 1 286.39 318.31 12.96 o 3 5 1 189.50 197.81 7.65 o 4 5 1 58.18 59.45 4.79 o 5 5 1 6.78 5.80 1.83 o 6 5 1 85.55 86.68 5.07 o 7 5 1 230.92 258.27 8.51 o 8 5 1 289.35 296.33 12.36 o 9 5 1 152.19 165.52 9.02 o 10 5 1 197.87 201.54 8.93 o 11 5 1 588.76 637.00 19.35 o -5 6 1 10.26 4.00 3.42 o -4 6 1 188.52 215.57 21.08 o -3 6 1 2.48 -4.58 4.79 o -2 6 1 430.94 490.65 32.38 o -1 6 1 277.59 291.29 18.24 o 0 6 1 446.55 448.69 22.69 o 1 6 1 2.58 7.31 3.21 o 2 6 1 15.80 17.82 4.26 o 3 6 1 94.04 91.52 14.27 o 4 6 1 37.29 46.13 10.17 o 5 6 1 46.09 56.27 13.32 o -20 0 2 2.86 2.51 1.26 o -19 0 2 227.39 202.35 14.92 o -18 0 2 937.32 945.76 15.08 o -17 0 2 385.97 405.07 12.63 o -16 0 2 574.22 596.39 35.31 o -15 0 2 413.99 392.18 14.87 o -14 0 2 129.84 132.85 6.53 o -13 0 2 113.91 110.71 6.09 o -12 0 2 3295.21 2461.62 624.05 o -11 0 2 2833.65 2547.51 118.15 o -10 0 2 351.82 303.82 26.52 o -9 0 2 1026.81 1042.64 37.98 o -8 0 2 1058.79 1027.31 55.25 o -7 0 2 842.44 896.79 34.55 o -6 0 2 146.69 167.21 9.84 o -5 0 2 1013.56 1021.16 22.47 o -4 0 2 3345.47 3672.21 45.76 o -3 0 2 181.74 170.63 7.61 o -2 0 2 46.67 60.30 3.67 o 0 0 2 825.20 1757.15 61.33 o 1 0 2 1761.92 1769.50 22.69 o 2 0 2 8424.83 8810.82 214.86 o 3 0 2 15203.32 16290.65 247.25 o 4 0 2 1356.55 1378.57 28.15 o 5 0 2 407.83 423.90 16.64 o 6 0 2 153.80 125.21 8.85 o 7 0 2 197.68 185.72 11.59 o 8 0 2 235.34 226.95 16.37 o 9 0 2 1582.64 1502.17 46.10 o 10 0 2 151.56 88.36 12.71 o 11 0 2 152.14 120.81 20.41 o 12 0 2 2308.46 2616.27 41.11 o 13 0 2 189.86 190.13 8.27 o 14 0 2 2083.96 2215.11 28.63 o 15 0 2 1377.25 1430.05 22.71 o 16 0 2 54.92 50.15 4.16 o 17 0 2 204.44 182.34 8.86 o 18 0 2 1.80 2.86 1.53 o 19 0 2 367.76 324.80 22.72 o -20 1 2 9.33 10.85 1.64 o -19 1 2 0.37 1.23 0.74 o -18 1 2 840.33 881.23 36.33 o -17 1 2 629.02 628.22 18.48 o -16 1 2 373.26 406.30 12.13 o -15 1 2 2622.93 2712.21 28.69 o -14 1 2 964.91 1001.14 48.38 o -13 1 2 30.01 23.99 2.09 o -12 1 2 592.11 622.81 21.56 o -11 1 2 258.68 254.19 16.14 o -10 1 2 10.29 19.53 4.37 o -9 1 2 3201.92 3256.67 62.76 o -8 1 2 1440.46 1403.16 31.82 o -7 1 2 2053.41 2044.45 37.46 o -6 1 2 938.75 1000.39 22.93 o -5 1 2 596.22 522.70 19.42 o -4 1 2 481.65 449.35 12.50 o -3 1 2 36.39 54.44 3.63 o -2 1 2 1080.34 1154.65 31.63 o -1 1 2 4081.47 4505.80 63.70 o 0 1 2 4410.07 4574.79 54.13 o 1 1 2 11087.51 11447.20 96.46 o 2 1 2 23.52 9.52 1.95 o 3 1 2 15549.85 16384.11 1149.24 o 4 1 2 5032.19 5276.43 439.49 o 5 1 2 5530.50 6070.60 421.98 o 6 1 2 50.03 68.26 6.62 o 7 1 2 142.43 196.37 12.43 o 8 1 2 291.30 217.92 47.63 o 9 1 2 2021.84 1904.08 41.58 o 10 1 2 551.28 425.09 20.90 o 11 1 2 1345.28 1402.48 20.35 o 12 1 2 104.61 101.94 5.55 o 13 1 2 46.08 42.22 3.00 o 14 1 2 161.82 164.04 5.93 o 15 1 2 234.90 242.37 7.08 o 16 1 2 133.91 141.33 5.01 o 17 1 2 1212.44 1182.58 24.15 o 18 1 2 659.85 616.84 17.25 o 19 1 2 69.14 61.35 7.69 o -19 2 2 13.86 13.66 1.91 o -18 2 2 273.05 320.96 14.65 o -17 2 2 187.31 215.72 10.30 o -16 2 2 228.67 218.50 12.04 o -15 2 2 5.95 5.64 1.35 o -14 2 2 25.05 30.64 3.11 o -13 2 2 102.58 98.43 5.49 o -12 2 2 1144.47 1124.34 42.67 o -11 2 2 492.80 501.46 19.55 o -10 2 2 12.91 12.69 3.76 o -9 2 2 14.65 9.93 3.21 o -8 2 2 738.38 689.29 25.23 o -7 2 2 966.34 1065.31 29.78 o -6 2 2 420.74 442.79 18.34 o -5 2 2 27.44 38.29 4.40 o -4 2 2 719.33 764.31 18.68 o -3 2 2 2435.71 2541.52 51.55 o -2 2 2 3.53 5.16 1.24 o -1 2 2 223.08 189.94 9.34 o 0 2 2 474.67 455.29 19.46 o 1 2 2 7.67 11.04 2.21 o 2 2 2 586.76 595.02 13.26 o 3 2 2 98.18 71.95 6.82 o 4 2 2 299.71 308.99 35.02 o 5 2 2 313.93 414.13 47.63 o 6 2 2 3511.16 3830.41 56.70 o 7 2 2 2173.94 2108.58 210.67 o 8 2 2 2210.32 2316.45 65.63 o 9 2 2 0.56 3.70 5.43 o 10 2 2 24.12 19.90 2.22 o 11 2 2 432.10 451.69 19.73 o 12 2 2 91.88 106.75 5.89 o 13 2 2 118.39 133.76 5.03 o 14 2 2 474.04 445.23 10.67 o 15 2 2 51.42 48.36 3.07 o 16 2 2 1.39 0.92 1.42 o 17 2 2 4.37 7.15 2.47 o 18 2 2 122.71 119.95 7.22 o -18 3 2 50.72 48.78 3.96 o -17 3 2 4.73 4.55 0.93 o -16 3 2 1.13 0.36 0.50 o -15 3 2 44.35 46.47 4.20 o -14 3 2 33.08 45.82 4.23 o -13 3 2 182.27 175.61 12.37 o -12 3 2 7.04 5.67 2.73 o -11 3 2 1.04 2.03 1.24 o -10 3 2 173.26 161.02 6.38 o -9 3 2 591.85 586.92 14.45 o -8 3 2 2345.75 2496.22 58.27 o -7 3 2 853.91 817.59 32.75 o -6 3 2 318.34 317.32 19.86 o -5 3 2 139.75 100.51 8.75 o -4 3 2 457.66 432.61 18.00 o -3 3 2 13.21 8.18 2.42 o -2 3 2 259.95 247.83 16.58 o -1 3 2 1626.79 1702.43 72.37 o 0 3 2 1380.29 1414.95 35.62 o 1 3 2 471.50 449.40 18.24 o 2 3 2 4350.22 4466.96 82.73 o 3 3 2 917.24 954.07 31.63 o 4 3 2 140.52 118.91 11.36 o 5 3 2 58.49 41.60 6.80 o 6 3 2 24.77 22.69 7.04 o 7 3 2 305.49 329.18 12.98 o 8 3 2 48.56 39.48 3.46 o 9 3 2 495.14 549.63 13.56 o 10 3 2 2389.14 2481.83 31.25 o 11 3 2 141.17 125.91 6.05 o 12 3 2 184.94 180.53 8.56 o 13 3 2 0.26 -0.40 0.94 o 14 3 2 19.51 16.51 2.18 o 15 3 2 63.77 63.28 5.39 o 16 3 2 39.73 38.51 5.68 o 17 3 2 24.18 25.11 10.55 o -15 4 2 11.74 12.44 1.66 o -14 4 2 18.91 14.53 2.03 o -13 4 2 102.51 90.06 5.50 o -12 4 2 29.51 24.01 3.25 o -11 4 2 7.44 5.41 2.76 o -10 4 2 1.86 0.59 1.38 o -9 4 2 84.24 81.66 4.90 o -8 4 2 1.93 2.62 1.51 o -7 4 2 690.93 699.63 14.37 o -6 4 2 390.17 440.86 11.31 o -5 4 2 684.55 761.13 21.61 o -4 4 2 410.92 450.04 16.10 o -3 4 2 131.84 126.46 8.07 o -2 4 2 764.60 809.76 35.14 o -1 4 2 1497.88 1578.26 51.77 o 0 4 2 12.52 12.66 2.07 o 1 4 2 84.78 105.33 6.77 o 2 4 2 328.26 333.67 15.12 o 3 4 2 857.18 911.35 37.62 o 4 4 2 14.64 6.68 2.46 o 5 4 2 1979.11 2178.87 56.19 o 6 4 2 288.51 322.88 14.62 o 7 4 2 158.43 154.18 9.98 o 8 4 2 5.95 5.45 2.18 o 9 4 2 194.96 183.72 10.88 o 10 4 2 406.14 402.13 13.53 o 11 4 2 99.70 83.17 7.47 o 12 4 2 2.34 -0.26 3.79 o 13 4 2 38.36 40.86 3.31 o 14 4 2 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