#------------------------------------------------------------------------------ #$Date: 2017-07-20 08:50:22 +0300 (Thu, 20 Jul 2017) $ #$Revision: 198834 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/21/2242117.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_2242117 _cell_angle_alpha 90.000 _cell_angle_beta 108.731 _cell_angle_gamma 90.000 _cell_length_a 11.1587 _cell_length_b 9.0288 _cell_length_c 12.9899 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.7991 _cod_data_source_file mw2133IVsup3.hkl _cod_data_source_block IV _shelx_title ' mo_Baillarg_5P9_64c_2_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 237.74 _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 0 236.80 230.14 5.85 o 4 0 0 13186.00 14545.90 181.24 o 6 0 0 8.44 12.46 3.52 o 8 0 0 4934.90 4961.38 63.71 o 10 0 0 4119.84 4059.78 79.36 o 12 0 0 3910.89 3910.61 82.34 o 1 1 0 8868.14 9054.21 47.75 o 2 1 0 242.52 230.14 6.39 o 3 1 0 14197.72 14719.08 102.30 o 4 1 0 13902.25 14418.68 89.42 o 5 1 0 59.16 73.24 4.13 o 6 1 0 2415.75 2268.19 24.43 o 7 1 0 94.01 88.04 5.76 o 8 1 0 2521.22 2496.75 36.92 o 9 1 0 1519.55 1534.47 19.14 o 10 1 0 470.76 478.44 25.36 o 11 1 0 2279.31 2356.26 37.67 o 12 1 0 60.97 57.32 10.14 o 13 1 0 999.78 1074.83 24.61 o 0 2 0 24434.58 25852.49 238.70 o 1 2 0 17225.94 18038.89 93.35 o 2 2 0 3.66 22.44 2.83 o 3 2 0 8729.44 8768.79 45.16 o 4 2 0 6363.57 7074.07 51.86 o 5 2 0 15040.68 14975.38 83.39 o 6 2 0 436.54 448.52 10.03 o 7 2 0 9020.64 9013.74 63.10 o 8 2 0 273.47 289.44 8.73 o 9 2 0 2922.05 2820.52 33.21 o 10 2 0 551.25 576.06 14.62 o 11 2 0 214.07 199.33 10.44 o 12 2 0 343.73 357.31 20.29 o 13 2 0 254.83 258.02 18.20 o 1 3 0 3555.04 3516.67 18.23 o 2 3 0 2120.21 2171.09 12.25 o 3 3 0 1018.11 903.57 8.02 o 4 3 0 13550.32 13639.40 70.24 o 5 3 0 5.41 6.01 2.67 o 6 3 0 9885.35 9749.13 63.76 o 7 3 0 287.58 290.91 9.48 o 8 3 0 4665.11 4714.74 55.94 o 9 3 0 582.35 556.95 15.44 o 10 3 0 667.60 693.35 18.06 o 11 3 0 315.32 307.98 21.78 o 12 3 0 0.03 7.98 5.60 o 0 4 0 5161.81 4473.25 30.95 o 1 4 0 1728.77 1983.76 11.15 o 2 4 0 12915.17 12697.26 57.73 o 3 4 0 322.63 298.69 5.23 o 4 4 0 581.71 523.58 7.96 o 5 4 0 7332.29 7406.42 47.21 o 6 4 0 19.84 26.72 3.35 o 7 4 0 2285.18 2334.72 26.53 o 8 4 0 660.95 683.52 13.08 o 9 4 0 1039.06 1045.81 24.36 o 10 4 0 1956.63 1854.97 36.19 o 11 4 0 188.07 191.22 12.90 o 12 4 0 1197.36 1167.94 29.21 o 1 5 0 9785.34 9460.20 42.70 o 2 5 0 107.60 114.81 3.51 o 3 5 0 5235.80 5100.08 29.05 o 4 5 0 305.20 351.51 6.11 o 5 5 0 651.08 600.20 8.93 o 6 5 0 99.44 94.32 5.20 o 7 5 0 596.99 566.76 12.88 o 8 5 0 67.12 84.65 6.57 o 9 5 0 1845.10 1864.81 38.48 o 10 5 0 62.53 67.60 9.85 o 11 5 0 1546.07 1580.04 36.83 o 0 6 0 7731.88 7839.08 65.76 o 1 6 0 5.92 3.80 2.60 o 2 6 0 3541.15 3339.77 20.87 o 3 6 0 2544.29 2475.21 19.83 o 4 6 0 1814.97 1749.19 14.99 o 5 6 0 1087.08 1031.82 10.87 o 6 6 0 16.24 10.51 3.57 o 7 6 0 1410.81 1427.67 24.72 o 8 6 0 845.75 882.73 19.13 o 9 6 0 98.69 111.48 9.37 o 10 6 0 733.83 735.37 25.64 o 11 6 0 5.82 1.53 9.01 o 1 7 0 667.71 596.16 10.32 o 2 7 0 264.86 264.32 7.65 o 3 7 0 16.78 15.17 4.13 o 4 7 0 3427.84 3337.13 28.32 o 5 7 0 227.58 208.02 6.48 o 6 7 0 1990.33 1969.77 23.46 o 7 7 0 3.58 -4.61 4.67 o 8 7 0 1109.87 1110.82 23.12 o 9 7 0 4.67 12.30 7.18 o 10 7 0 264.97 255.91 14.17 o 0 8 0 376.56 408.70 12.96 o 1 8 0 105.52 129.23 6.34 o 2 8 0 5.03 9.54 4.41 o 3 8 0 2120.12 2061.14 25.87 o 4 8 0 0.93 -4.53 4.53 o 5 8 0 1784.74 1794.31 20.03 o 6 8 0 3.92 4.20 5.43 o 7 8 0 1983.83 1945.75 29.11 o 8 8 0 226.00 224.57 15.17 o 9 8 0 429.01 440.12 20.42 o 1 9 0 826.41 919.99 19.22 o 2 9 0 320.98 300.40 9.86 o 3 9 0 1237.41 1229.15 22.35 o 4 9 0 39.82 39.80 6.34 o 5 9 0 37.98 26.04 5.93 o 6 9 0 421.14 374.03 13.86 o 7 9 0 51.58 55.74 6.90 o 0 10 0 826.18 957.21 30.77 o 1 10 0 145.58 136.12 9.38 o 2 10 0 612.30 684.48 13.72 o 3 10 0 171.77 120.73 10.18 o 4 10 0 117.24 146.31 9.70 o 5 10 0 8.29 -7.05 7.05 o 6 10 0 0.75 -5.50 6.78 o 1 11 0 448.18 442.72 14.96 o 2 11 0 79.47 111.56 10.13 o -13 0 1 107.08 106.80 13.13 o -11 0 1 1680.88 1731.55 43.56 o -9 0 1 5812.97 5846.82 110.98 o -7 0 1 11286.00 11440.38 143.87 o -5 0 1 8279.07 8705.01 89.33 o -3 0 1 6958.88 7742.61 60.61 o -1 0 1 7134.07 7134.04 55.76 o 1 0 1 1799.64 1995.75 23.88 o 3 0 1 45056.43 45463.87 1266.40 o 5 0 1 14008.06 14333.31 179.82 o 7 0 1 3963.70 4102.14 94.27 o 9 0 1 1219.50 1247.81 23.57 o 11 0 1 717.87 691.55 20.88 o -13 1 1 786.26 784.80 24.46 o -12 1 1 518.08 548.34 16.99 o -11 1 1 704.28 683.12 39.08 o -10 1 1 3965.71 3942.73 73.39 o -9 1 1 407.34 409.58 18.80 o -8 1 1 7220.31 7248.94 60.48 o -7 1 1 17.08 20.31 2.63 o -6 1 1 10873.52 10955.21 72.67 o -5 1 1 10184.91 10471.10 69.76 o -4 1 1 1185.64 1214.06 16.39 o -3 1 1 3758.03 3600.15 22.26 o -2 1 1 1270.96 1346.02 10.92 o -1 1 1 7668.64 7698.37 40.88 o 0 1 1 2161.86 2332.07 12.86 o 1 1 1 18135.39 18735.20 99.18 o 2 1 1 36602.30 37677.64 318.51 o 3 1 1 20.60 14.87 2.30 o 4 1 1 5733.98 5888.18 40.75 o 5 1 1 21.18 26.19 4.32 o 6 1 1 15630.06 16248.38 108.85 o 7 1 1 4524.27 4500.74 45.04 o 8 1 1 4.41 25.96 4.01 o 9 1 1 1914.87 1878.36 34.41 o 10 1 1 91.83 110.98 10.74 o 11 1 1 873.33 831.01 16.77 o 12 1 1 636.36 644.61 16.20 o -13 2 1 3.30 6.94 6.59 o -12 2 1 1747.44 1689.82 33.44 o -11 2 1 479.26 494.43 40.57 o -10 2 1 1084.67 1105.24 23.45 o -9 2 1 35.96 57.88 6.27 o -8 2 1 14.37 27.29 4.95 o -7 2 1 1821.00 1861.33 17.14 o -6 2 1 3239.97 3197.97 28.88 o -5 2 1 652.50 740.51 13.63 o -4 2 1 9462.78 9378.95 48.36 o -3 2 1 215.69 240.05 7.12 o -2 2 1 35413.81 33873.57 210.16 o -1 2 1 246.07 325.26 6.24 o 0 2 1 7622.46 7539.16 35.57 o 1 2 1 1159.39 1340.52 10.63 o 2 2 1 6938.04 7010.96 31.90 o 3 2 1 4435.30 4760.27 25.68 o 4 2 1 197.18 268.70 4.09 o 5 2 1 171.79 200.15 3.46 o 6 2 1 3658.65 3689.29 31.74 o 7 2 1 2005.05 2114.42 23.23 o 8 2 1 3317.42 3230.59 43.77 o 9 2 1 82.17 105.30 16.71 o 10 2 1 4409.66 4332.73 47.59 o 11 2 1 43.77 47.06 5.51 o 12 2 1 1060.97 1081.74 22.65 o -12 3 1 0.81 -1.93 6.11 o -11 3 1 1782.10 1802.62 43.26 o -10 3 1 16.72 17.12 6.59 o -9 3 1 629.11 662.02 17.75 o -8 3 1 903.79 814.21 13.32 o -7 3 1 960.25 983.65 12.08 o -6 3 1 1320.85 1300.75 13.78 o -5 3 1 5776.20 5721.84 31.50 o -4 3 1 18.89 19.96 2.35 o -3 3 1 19221.15 19264.15 95.81 o -2 3 1 132.97 169.47 5.59 o -1 3 1 32365.99 32719.81 144.28 o 0 3 1 38.63 91.56 2.85 o 1 3 1 10671.23 10770.24 48.48 o 2 3 1 704.74 563.84 7.51 o 3 3 1 788.58 767.55 6.08 o 4 3 1 3900.11 3814.25 22.76 o 5 3 1 94.25 78.62 3.79 o 6 3 1 141.94 107.92 5.22 o 7 3 1 8301.52 8219.68 64.89 o 8 3 1 320.06 300.41 16.54 o 9 3 1 3311.99 3312.18 43.84 o 10 3 1 278.39 299.88 19.39 o 11 3 1 3430.25 3436.46 53.51 o 12 3 1 10.72 16.75 6.05 o -12 4 1 436.43 472.55 19.03 o -11 4 1 761.70 713.15 22.33 o -10 4 1 70.82 80.91 11.34 o -9 4 1 3155.44 3007.97 35.16 o -8 4 1 39.59 54.95 7.08 o -7 4 1 2846.13 2730.28 44.78 o -6 4 1 1517.83 1516.97 14.58 o -5 4 1 4888.95 4729.67 34.82 o -4 4 1 2075.83 2049.10 14.01 o -3 4 1 164.11 172.45 5.41 o -2 4 1 9022.21 9343.92 46.33 o -1 4 1 786.33 698.11 6.13 o 0 4 1 1337.41 1232.00 8.39 o 1 4 1 7175.48 7076.17 33.83 o 2 4 1 897.02 946.42 7.90 o 3 4 1 6748.69 6355.89 30.38 o 4 4 1 3.93 13.82 1.79 o 5 4 1 4466.90 4275.23 28.64 o 6 4 1 557.68 573.12 13.70 o 7 4 1 1458.85 1359.01 21.86 o 8 4 1 669.34 690.55 12.35 o 9 4 1 55.91 60.07 6.85 o 10 4 1 1099.21 1123.30 31.62 o 11 4 1 241.14 260.08 13.89 o 12 4 1 345.01 391.67 16.62 o -12 5 1 322.37 333.73 19.03 o -11 5 1 18.81 20.00 9.55 o -10 5 1 1959.02 1896.10 40.52 o -9 5 1 28.11 22.17 5.63 o -8 5 1 4765.55 4642.72 52.09 o -7 5 1 14.59 9.01 3.93 o -6 5 1 5578.91 5545.17 43.10 o -5 5 1 141.50 158.53 5.63 o -4 5 1 2532.52 2553.28 19.99 o -3 5 1 0.08 6.48 1.69 o -2 5 1 27.34 43.21 2.26 o -1 5 1 576.79 684.74 6.33 o 0 5 1 3442.30 3373.13 18.51 o 1 5 1 675.69 795.63 7.22 o 2 5 1 11616.50 11584.46 52.55 o 3 5 1 192.41 207.28 5.09 o 4 5 1 7523.25 7116.33 41.09 o 5 5 1 748.33 752.58 13.25 o 6 5 1 5120.13 4922.93 44.13 o 7 5 1 142.27 172.12 7.78 o 8 5 1 1262.44 1230.65 21.75 o 9 5 1 0.17 12.06 6.59 o 10 5 1 132.31 152.45 12.57 o 11 5 1 139.48 161.95 13.59 o -11 6 1 332.13 337.46 20.56 o -10 6 1 340.43 316.44 14.29 o -9 6 1 2498.83 2454.18 35.18 o -8 6 1 10.01 21.55 6.89 o -7 6 1 967.37 967.25 13.50 o -6 6 1 0.75 3.90 4.51 o -5 6 1 2284.70 2209.30 21.09 o -4 6 1 1783.13 1725.43 16.36 o -3 6 1 359.65 382.10 5.91 o -2 6 1 2566.96 2454.47 17.60 o -1 6 1 1407.33 1439.66 12.58 o 0 6 1 2979.91 3022.65 20.12 o 1 6 1 1202.26 1103.84 10.03 o 2 6 1 453.24 444.80 6.02 o 3 6 1 3921.72 3805.48 25.91 o 4 6 1 55.93 50.52 3.40 o 5 6 1 3636.45 3553.14 29.59 o 6 6 1 369.73 355.37 9.41 o 7 6 1 621.35 576.43 14.04 o 8 6 1 968.18 938.00 17.98 o 9 6 1 295.21 305.34 27.45 o 10 6 1 858.92 877.74 28.20 o -10 7 1 199.11 188.86 12.70 o -9 7 1 91.80 93.74 9.58 o -8 7 1 364.13 377.07 17.48 o -7 7 1 149.51 134.31 7.00 o -6 7 1 458.64 445.50 10.90 o -5 7 1 1897.15 1922.32 19.23 o -4 7 1 39.45 38.61 4.81 o -3 7 1 3410.88 3384.18 26.50 o -2 7 1 5.62 -2.33 3.08 o -1 7 1 3904.16 3858.89 30.13 o 0 7 1 94.23 85.33 5.16 o 1 7 1 2020.77 2024.49 17.29 o 2 7 1 1250.21 1248.87 12.90 o 3 7 1 13.61 16.08 3.91 o 4 7 1 438.24 381.61 7.81 o 5 7 1 218.17 219.94 8.09 o 6 7 1 401.40 366.67 9.01 o 7 7 1 836.69 827.06 18.48 o 8 7 1 331.54 329.20 13.58 o 9 7 1 1872.48 1917.84 73.99 o 10 7 1 1.09 -1.54 13.13 o -9 8 1 57.53 88.60 12.34 o -8 8 1 8.58 16.47 8.38 o -7 8 1 201.57 218.92 10.00 o -6 8 1 160.83 145.95 6.53 o -5 8 1 42.66 53.56 6.15 o -4 8 1 2179.24 2159.53 24.05 o -3 8 1 417.20 403.27 8.72 o -2 8 1 2248.11 2215.36 28.27 o -1 8 1 407.27 406.89 10.77 o 0 8 1 2110.78 2079.96 22.28 o 1 8 1 129.99 172.10 8.38 o 2 8 1 1029.46 1007.75 12.51 o 3 8 1 250.55 291.97 9.32 o 4 8 1 4.82 13.14 4.59 o 5 8 1 134.00 167.96 6.43 o 6 8 1 501.38 520.96 13.11 o 7 8 1 6.38 10.05 8.85 o 8 8 1 707.09 704.62 20.73 o 9 8 1 5.23 3.77 12.02 o -8 9 1 457.89 522.59 23.49 o -7 9 1 417.22 415.21 15.59 o -6 9 1 393.66 442.44 10.64 o -5 9 1 151.73 145.55 10.61 o -4 9 1 305.52 338.48 14.01 o -3 9 1 1250.32 1148.32 15.36 o -2 9 1 23.38 19.21 6.52 o -1 9 1 684.64 627.21 13.78 o 0 9 1 312.61 355.91 12.09 o 1 9 1 146.85 142.62 8.30 o 2 9 1 716.71 785.43 12.34 o 3 9 1 257.17 243.17 11.99 o 4 9 1 515.93 621.57 17.58 o 5 9 1 226.33 211.39 8.12 o 6 9 1 594.81 640.42 15.83 o 7 9 1 43.91 29.44 10.75 o -6 10 1 0.20 -5.19 5.19 o -5 10 1 328.41 363.36 14.71 o -4 10 1 30.72 7.71 9.24 o -3 10 1 0.94 2.96 6.26 o -2 10 1 106.96 142.59 9.05 o -1 10 1 36.53 53.45 7.52 o 0 10 1 94.85 46.94 7.65 o 1 10 1 467.46 465.43 14.30 o 2 10 1 0.05 -1.25 6.66 o 3 10 1 1095.22 1197.40 25.26 o 4 10 1 58.61 63.81 9.07 o 5 10 1 431.15 491.68 12.13 o -3 11 1 32.36 95.04 10.28 o -2 11 1 8.07 12.29 6.48 o -1 11 1 95.71 161.20 11.09 o 0 11 1 76.91 80.21 9.15 o 1 11 1 78.39 108.79 8.54 o 2 11 1 202.16 216.10 13.70 o -12 0 2 1391.34 1343.12 41.17 o -10 0 2 416.18 413.50 19.69 o -8 0 2 1358.07 1410.55 24.89 o -6 0 2 11081.46 11303.05 89.28 o -4 0 2 41233.95 41900.58 389.37 o -2 0 2 27345.20 27055.02 255.77 o 0 0 2 6160.23 6819.30 49.48 o 2 0 2 629.18 628.33 14.13 o 4 0 2 6141.30 6384.28 68.34 o 6 0 2 5976.54 5933.34 124.11 o 8 0 2 13503.40 13440.11 261.34 o 10 0 2 2312.17 2395.45 29.00 o 12 0 2 606.72 633.67 20.88 o -13 1 2 764.34 745.18 27.75 o -12 1 2 916.97 894.84 23.39 o -11 1 2 175.41 197.80 11.55 o -10 1 2 1270.15 1268.24 25.88 o -9 1 2 353.09 387.28 32.82 o -8 1 2 3112.53 3035.33 37.53 o -7 1 2 5365.76 5484.42 39.11 o -6 1 2 671.60 668.49 19.67 o -5 1 2 11942.01 12340.90 72.86 o -4 1 2 7.28 29.90 3.90 o -3 1 2 16893.03 17197.80 92.33 o -2 1 2 1745.26 1695.27 16.26 o -1 1 2 13168.71 13958.67 73.32 o 0 1 2 12561.10 12793.28 58.03 o 1 1 2 770.01 888.16 4.95 o 2 1 2 2346.03 2171.91 12.37 o 3 1 2 265.99 349.11 4.97 o 4 1 2 8947.23 9036.78 66.73 o 5 1 2 13768.76 14099.52 127.77 o 6 1 2 354.50 326.09 10.58 o 7 1 2 3373.66 3432.63 32.38 o 8 1 2 33.08 39.46 3.11 o 9 1 2 3343.61 3496.63 46.81 o 10 1 2 263.47 285.74 12.59 o 11 1 2 801.56 841.31 26.25 o 12 1 2 819.53 804.64 16.62 o -13 2 2 845.33 900.49 25.04 o -12 2 2 47.43 58.37 8.58 o -11 2 2 4439.54 4276.86 79.36 o -10 2 2 43.55 68.62 11.34 o -9 2 2 5525.82 5482.70 65.02 o -8 2 2 154.23 192.09 5.87 o -7 2 2 6797.08 6699.03 60.90 o -6 2 2 2403.50 2639.64 16.96 o -5 2 2 1062.33 1084.03 8.60 o -4 2 2 719.71 755.47 6.22 o -3 2 2 2315.22 2378.68 19.48 o -2 2 2 1876.59 2150.55 12.89 o -1 2 2 25012.24 24850.34 119.72 o 0 2 2 2117.32 2362.50 15.03 o 1 2 2 39665.09 39092.03 222.39 o 2 2 2 169.84 188.20 4.57 o 3 2 2 10798.06 10709.08 49.56 o 4 2 2 510.85 522.90 9.25 o 5 2 2 5639.99 5610.31 44.89 o 6 2 2 1122.42 1170.32 18.90 o 7 2 2 748.30 734.20 13.81 o 8 2 2 683.70 710.10 16.60 o 9 2 2 1776.82 1747.84 35.21 o 10 2 2 377.83 432.92 19.99 o 11 2 2 1207.08 1270.32 37.59 o 12 2 2 253.95 266.60 27.75 o -13 3 2 250.58 256.39 28.04 o -12 3 2 1989.49 1966.55 39.74 o -11 3 2 0.33 8.63 6.71 o -10 3 2 3272.99 3328.98 54.96 o -9 3 2 6.22 21.56 3.86 o -8 3 2 3544.63 3566.94 39.28 o -7 3 2 182.20 173.91 7.65 o -6 3 2 3383.54 3378.02 27.24 o -5 3 2 1095.52 1033.17 8.20 o -4 3 2 751.28 808.57 7.10 o -3 3 2 2393.87 2364.50 14.44 o -2 3 2 1436.47 1279.96 8.50 o -1 3 2 85.45 170.12 5.23 o 0 3 2 9665.67 9412.74 42.98 o 1 3 2 2322.39 2550.56 13.66 o 2 3 2 15876.70 15676.70 66.74 o 3 3 2 1052.12 1061.54 10.63 o 4 3 2 11279.18 11453.92 55.61 o 5 3 2 236.46 220.83 5.41 o 6 3 2 647.04 645.12 7.59 o 7 3 2 811.26 754.38 10.09 o 8 3 2 145.55 159.01 6.12 o 9 3 2 262.27 245.93 6.17 o 10 3 2 817.93 836.39 16.81 o 11 3 2 85.97 80.16 7.28 o 12 3 2 1233.10 1228.73 25.34 o -12 4 2 251.76 221.34 15.36 o -11 4 2 1739.96 1812.91 38.89 o -10 4 2 222.30 268.59 10.40 o -9 4 2 1738.90 1776.87 25.57 o -8 4 2 1737.12 1659.70 24.22 o -7 4 2 2895.92 2887.54 27.28 o -6 4 2 4915.06 4673.78 36.73 o -5 4 2 103.86 118.14 3.65 o -4 4 2 5793.66 5413.80 30.92 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