#------------------------------------------------------------------------------ #$Date: 2018-01-17 08:40:45 +0200 (Wed, 17 Jan 2018) $ #$Revision: 205326 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/23/2242325.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_2242325 _cell_angle_alpha 90.000 _cell_angle_beta 105.564 _cell_angle_gamma 90.000 _cell_length_a 21.0983 _cell_length_b 7.7792 _cell_length_c 17.7036 _exptl_crystal_F_000 1216.00 _reflns_d_resolution_high 0.8110 _cod_data_source_file ex2003Isup2.hkl _cod_data_source_block I _shelx_title ' MO_SF_O2C2H5_0M IN C2/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 515.56 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 0 197.50 204.81 12.96 o 4 0 0 1456.58 1319.58 57.03 o 6 0 0 3878.12 3665.79 139.99 o 8 0 0 19579.77 18435.25 663.68 o 10 0 0 476.08 518.50 38.89 o 12 0 0 11064.03 11021.11 199.71 o 14 0 0 115.04 166.21 17.30 o 16 0 0 1443.27 1519.73 37.95 o 18 0 0 161.97 190.50 13.47 o 20 0 0 402.73 396.46 30.60 o 24 0 0 178.28 363.99 39.96 o 1 1 0 7864.85 7338.19 70.08 o 3 1 0 17103.82 15645.74 220.08 o 5 1 0 588.07 448.46 7.60 o 7 1 0 193.61 181.53 6.89 o 9 1 0 9.62 23.50 4.27 o 11 1 0 1769.34 1947.40 37.07 o 13 1 0 1743.66 1695.50 31.18 o 15 1 0 17.30 20.36 6.76 o 17 1 0 182.12 234.70 10.32 o 19 1 0 609.46 607.61 25.64 o 21 1 0 2.05 4.14 12.37 o 23 1 0 36.09 20.26 11.94 o 0 2 0 1436.84 1389.01 22.50 o 2 2 0 3890.48 3719.48 34.86 o 4 2 0 7.38 1.09 2.37 o 6 2 0 1092.01 1094.15 15.91 o 8 2 0 148.05 128.24 5.38 o 10 2 0 9136.54 8991.15 109.58 o 12 2 0 2870.92 2758.12 46.22 o 14 2 0 605.80 600.72 17.56 o 16 2 0 424.96 449.91 18.76 o 18 2 0 674.69 633.69 23.86 o 20 2 0 50.01 99.28 14.47 o 22 2 0 55.52 63.73 24.56 o 24 2 0 55.20 74.10 14.77 o 1 3 0 6789.57 7073.06 69.87 o 3 3 0 1171.72 1309.27 15.43 o 5 3 0 466.09 442.18 9.07 o 7 3 0 677.29 693.50 12.18 o 9 3 0 694.84 952.04 20.09 o 11 3 0 401.15 367.29 10.81 o 13 3 0 508.18 520.01 12.16 o 15 3 0 4322.06 4400.00 79.86 o 17 3 0 369.00 346.28 15.56 o 19 3 0 412.57 414.01 18.77 o 21 3 0 17.33 0.00 12.07 o 23 3 0 22.61 24.82 15.29 o 0 4 0 4451.74 4968.52 95.54 o 2 4 0 4242.73 4552.32 56.04 o 4 4 0 3110.86 3441.68 43.66 o 6 4 0 17.83 31.50 5.91 o 8 4 0 526.91 515.48 12.09 o 10 4 0 555.81 594.56 13.81 o 12 4 0 10.45 29.69 7.28 o 14 4 0 361.55 366.23 15.62 o 16 4 0 425.06 426.47 20.68 o 18 4 0 731.77 764.11 26.04 o 20 4 0 981.98 1025.58 41.28 o 22 4 0 262.32 258.90 23.18 o 1 5 0 942.59 1063.47 22.49 o 3 5 0 815.52 743.02 15.87 o 5 5 0 1134.11 1356.18 29.52 o 7 5 0 61.21 72.67 11.94 o 9 5 0 2668.92 2661.79 45.59 o 11 5 0 67.30 88.48 10.68 o 13 5 0 0.57 11.01 7.64 o 15 5 0 240.44 266.38 14.61 o 17 5 0 347.69 366.20 25.09 o 19 5 0 236.87 212.86 23.22 o 21 5 0 2564.86 2765.92 92.00 o 0 6 0 24.28 29.46 10.00 o 2 6 0 21.24 16.04 7.06 o 4 6 0 42.14 52.04 10.17 o 6 6 0 471.53 467.97 16.53 o 8 6 0 1516.11 1522.41 32.06 o 10 6 0 1.46 15.45 9.48 o 12 6 0 582.50 580.89 23.77 o 14 6 0 271.74 302.81 16.75 o 16 6 0 330.43 357.41 21.59 o 18 6 0 197.70 185.89 25.97 o 1 7 0 554.97 591.66 17.68 o 3 7 0 1159.26 1063.19 27.06 o 5 7 0 419.39 330.61 16.47 o 7 7 0 1145.37 1121.08 28.66 o 9 7 0 0.01 8.77 10.34 o 11 7 0 807.58 766.25 29.70 o 13 7 0 756.73 777.38 27.83 o 15 7 0 33.14 38.47 14.75 o 17 7 0 285.62 273.83 32.03 o 0 8 0 421.37 383.61 39.09 o 2 8 0 291.55 298.26 20.10 o 4 8 0 80.43 55.55 11.84 o 6 8 0 1044.03 930.12 28.17 o 8 8 0 3.70 2.74 13.16 o 10 8 0 16.12 28.18 12.68 o 12 8 0 8.29 0.00 11.77 o 1 9 0 46.74 8.86 18.36 o 3 9 0 77.16 99.98 16.20 o 5 9 0 3.29 13.60 18.74 o 7 9 0 251.92 302.77 22.93 o -25 1 1 997.21 1026.55 36.64 o -23 1 1 97.45 70.03 12.30 o -21 1 1 34.22 37.00 11.06 o -19 1 1 100.57 91.72 11.88 o -17 1 1 902.50 965.23 23.58 o -15 1 1 233.37 257.52 10.66 o -13 1 1 26.43 36.51 8.53 o -11 1 1 1381.73 1381.96 27.82 o -9 1 1 392.97 410.00 10.81 o -7 1 1 11646.35 10936.53 160.85 o -5 1 1 2408.71 2362.00 30.17 o -3 1 1 2872.24 2426.65 25.36 o -1 1 1 4239.31 3827.72 37.61 o 1 1 1 25352.81 23647.12 211.19 o 3 1 1 5138.92 4781.82 48.16 o 5 1 1 12533.26 11797.94 133.29 o 7 1 1 915.74 911.62 15.59 o 9 1 1 226.67 161.33 7.73 o 11 1 1 5416.53 5328.40 83.21 o 13 1 1 99.33 97.13 6.69 o 15 1 1 5548.37 5412.99 86.82 o 17 1 1 12.57 3.45 7.34 o 19 1 1 4.09 0.00 10.26 o 21 1 1 538.99 555.12 25.51 o 23 1 1 265.32 309.88 23.66 o -24 2 1 40.84 44.10 12.84 o -22 2 1 453.65 463.22 21.90 o -20 2 1 2030.78 1993.29 46.43 o -18 2 1 108.96 116.90 10.63 o -16 2 1 30.89 40.60 6.21 o -14 2 1 2141.26 2164.13 42.90 o -12 2 1 3608.27 3372.08 51.91 o -10 2 1 2395.39 2574.50 36.14 o -8 2 1 7150.19 7177.73 79.91 o -6 2 1 1916.25 1658.04 20.45 o -4 2 1 4835.83 4879.35 50.02 o -2 2 1 12263.63 11773.13 105.60 o 0 2 1 45874.55 45549.86 434.27 o 2 2 1 1984.07 1936.89 18.79 o 4 2 1 2003.20 2044.75 22.22 o 6 2 1 2985.33 2922.98 35.78 o 8 2 1 40.14 58.49 4.41 o 10 2 1 905.85 948.20 17.75 o 12 2 1 2849.91 2947.52 49.31 o 14 2 1 387.12 360.10 12.70 o 16 2 1 909.01 940.48 23.50 o 18 2 1 2659.86 2589.65 55.47 o 20 2 1 15.67 4.47 13.98 o 22 2 1 520.64 520.66 34.78 o 24 2 1 441.28 462.38 26.79 o -23 3 1 0.77 0.00 14.36 o -21 3 1 166.67 155.00 17.89 o -19 3 1 651.86 637.89 30.12 o -17 3 1 2805.23 2853.18 48.80 o -15 3 1 1924.72 1882.08 35.53 o -13 3 1 0.56 4.72 5.42 o -11 3 1 3012.43 2942.99 43.34 o -9 3 1 253.60 240.23 8.02 o -7 3 1 179.73 184.96 5.99 o -5 3 1 3525.99 3486.12 41.60 o -3 3 1 1110.54 1228.80 15.12 o -1 3 1 1835.48 1822.07 20.76 o 1 3 1 2021.97 2024.35 23.62 o 3 3 1 12891.21 13240.21 123.51 o 5 3 1 377.07 379.99 8.22 o 7 3 1 1033.73 1042.20 17.29 o 9 3 1 129.92 160.60 7.54 o 11 3 1 529.53 523.62 11.66 o 13 3 1 28.94 19.61 4.35 o 15 3 1 2058.98 1997.09 42.51 o 17 3 1 430.54 468.44 18.41 o 19 3 1 965.17 923.81 31.27 o 21 3 1 264.18 218.67 20.11 o 23 3 1 141.10 118.00 18.62 o -22 4 1 87.54 115.85 27.69 o -20 4 1 864.65 861.55 37.22 o -18 4 1 506.12 504.73 23.65 o -16 4 1 1470.04 1522.48 34.48 o -14 4 1 1020.10 1045.68 24.06 o -12 4 1 341.87 346.22 11.89 o -10 4 1 0.82 0.27 4.55 o -8 4 1 5.51 7.05 5.34 o -6 4 1 98.50 133.37 7.97 o -4 4 1 4043.18 4066.68 51.22 o -2 4 1 48.78 53.72 5.26 o 0 4 1 1620.93 1826.03 27.48 o 2 4 1 75.03 77.39 5.75 o 4 4 1 6015.69 6197.74 73.96 o 6 4 1 2772.89 2905.62 42.36 o 8 4 1 574.64 592.77 14.23 o 10 4 1 249.41 245.83 11.64 o 12 4 1 753.34 799.72 25.97 o 14 4 1 633.29 665.72 19.56 o 16 4 1 410.62 411.79 18.13 o 18 4 1 958.74 928.71 33.31 o 20 4 1 162.95 153.49 18.61 o 22 4 1 352.13 342.19 31.11 o -21 5 1 0.23 0.00 22.63 o -19 5 1 4350.43 4347.43 165.71 o -17 5 1 379.37 368.88 24.90 o -15 5 1 136.00 130.43 11.71 o -13 5 1 334.30 358.50 20.40 o -11 5 1 692.46 708.57 21.38 o -9 5 1 10.70 18.08 7.23 o -7 5 1 698.49 692.83 19.13 o -5 5 1 540.66 570.56 16.11 o -3 5 1 2307.48 2291.54 35.90 o -1 5 1 19.04 5.63 5.63 o 1 5 1 19.45 27.27 5.60 o 3 5 1 7.97 11.90 4.87 o 5 5 1 88.63 112.26 9.50 o 7 5 1 1394.01 1525.04 26.75 o 9 5 1 300.01 262.13 10.13 o 11 5 1 14.35 9.80 6.53 o 13 5 1 2.62 0.00 11.21 o 15 5 1 1361.28 1401.07 30.64 o 17 5 1 2628.68 2640.49 64.42 o 19 5 1 5.52 0.00 13.21 o 21 5 1 651.84 734.10 37.21 o -18 6 1 135.06 148.71 27.40 o -16 6 1 619.01 632.69 33.71 o -14 6 1 13.27 21.48 14.49 o -12 6 1 1902.45 2000.71 43.13 o -10 6 1 3256.06 3295.70 76.32 o -8 6 1 566.12 579.73 19.56 o -6 6 1 1442.68 1404.42 30.50 o -4 6 1 108.77 131.99 10.90 o -2 6 1 599.38 654.86 22.78 o 0 6 1 0.21 2.57 6.55 o 2 6 1 24.27 38.76 7.19 o 4 6 1 88.66 80.89 7.15 o 6 6 1 104.62 132.46 11.11 o 8 6 1 1024.50 1037.85 34.12 o 10 6 1 2427.05 2296.29 43.51 o 12 6 1 490.84 514.47 23.96 o 14 6 1 339.81 395.68 18.58 o 16 6 1 693.12 714.21 29.52 o 18 6 1 71.40 106.26 19.46 o -17 7 1 23.93 35.12 23.22 o -15 7 1 4.94 0.00 12.37 o -13 7 1 19.33 19.80 11.11 o -11 7 1 310.35 330.14 17.08 o -9 7 1 62.36 76.39 11.35 o -7 7 1 121.86 140.29 14.32 o -5 7 1 253.88 255.97 14.99 o -3 7 1 2253.49 2095.29 41.25 o -1 7 1 62.87 47.64 9.55 o 1 7 1 2.34 0.19 7.22 o 3 7 1 235.12 224.09 13.61 o 5 7 1 485.46 457.62 18.72 o 7 7 1 325.77 287.72 17.69 o 9 7 1 13.02 20.79 10.97 o 11 7 1 587.35 559.01 21.09 o 13 7 1 2.08 14.61 16.04 o 15 7 1 2.31 0.00 14.28 o -14 8 1 289.99 279.57 22.21 o -12 8 1 147.57 132.66 15.56 o -10 8 1 16.47 6.03 14.69 o -8 8 1 32.52 36.38 12.94 o -6 8 1 255.34 240.69 18.12 o -4 8 1 677.32 609.82 22.37 o -2 8 1 257.45 258.73 18.00 o 0 8 1 445.54 462.33 21.81 o 2 8 1 202.84 193.41 16.17 o 4 8 1 1.43 0.00 9.50 o 6 8 1 277.49 274.61 18.19 o 8 8 1 481.11 436.14 26.85 o 10 8 1 19.81 17.36 12.81 o 12 8 1 60.47 80.12 19.01 o -7 9 1 174.17 202.97 19.65 o -5 9 1 117.31 93.77 15.39 o -3 9 1 62.61 106.17 15.89 o -1 9 1 282.93 296.97 21.02 o 1 9 1 52.62 29.99 13.64 o 3 9 1 539.33 492.92 24.79 o 5 9 1 376.47 420.09 23.66 o 7 9 1 18.36 6.87 14.66 o -24 0 2 101.55 166.79 24.70 o -22 0 2 145.25 144.45 20.20 o -20 0 2 372.82 366.26 28.81 o -18 0 2 243.70 248.38 10.88 o -16 0 2 727.12 753.47 33.50 o -14 0 2 4460.25 4539.46 107.68 o -12 0 2 10657.68 11580.97 247.95 o -10 0 2 1825.10 2040.16 52.79 o -8 0 2 15920.73 15602.01 398.71 o -6 0 2 1921.01 1863.13 55.89 o -4 0 2 7.26 14.56 3.49 o -2 0 2 23304.18 22325.67 281.96 o 0 0 2 5156.75 5002.10 80.23 o 2 0 2 24360.64 22354.95 358.71 o 4 0 2 265807.22 250597.05 4012.98 o 6 0 2 41961.76 39812.72 1966.45 o 8 0 2 915.44 968.60 26.94 o 10 0 2 2182.55 1954.21 91.53 o 12 0 2 1295.42 1273.67 35.68 o 14 0 2 2759.44 2794.62 60.32 o 16 0 2 14.41 16.70 10.10 o 18 0 2 1020.00 1026.94 32.93 o 20 0 2 574.91 574.47 32.90 o 22 0 2 92.97 78.81 27.31 o 24 0 2 175.31 254.06 39.38 o -25 1 2 100.37 108.04 15.35 o -23 1 2 452.06 478.14 20.72 o -21 1 2 726.96 683.68 24.73 o -19 1 2 171.99 153.79 13.27 o -17 1 2 356.12 376.01 11.72 o -15 1 2 870.93 894.93 18.65 o -13 1 2 3937.94 4089.45 61.56 o -11 1 2 1662.21 1692.70 32.07 o -9 1 2 3561.53 3619.92 50.01 o -7 1 2 668.71 730.61 11.42 o -5 1 2 457.38 465.28 8.31 o -3 1 2 513.36 587.11 7.18 o -1 1 2 11633.89 11312.09 97.75 o 1 1 2 2349.09 2306.44 24.44 o 3 1 2 34420.16 33646.83 332.24 o 5 1 2 6514.64 6210.29 71.38 o 7 1 2 95.47 76.46 4.88 o 9 1 2 5.72 1.68 4.56 o 11 1 2 175.15 167.87 9.56 o 13 1 2 2716.47 2613.71 45.68 o 15 1 2 1893.43 1786.89 42.51 o 17 1 2 4362.83 4250.87 66.08 o 19 1 2 82.37 112.46 13.07 o 21 1 2 67.56 78.24 16.80 o 23 1 2 587.53 548.99 33.66 o -24 2 2 7.90 23.23 12.81 o -22 2 2 51.23 97.00 13.02 o -20 2 2 184.82 159.21 13.81 o -18 2 2 123.08 110.50 12.80 o -16 2 2 1051.15 1028.81 26.30 o -14 2 2 242.25 310.33 15.83 o -12 2 2 4633.86 4830.92 66.74 o -10 2 2 2524.43 2517.19 30.84 o -8 2 2 665.15 673.92 11.45 o -6 2 2 253.50 227.01 6.12 o -4 2 2 7056.41 6730.63 61.63 o -2 2 2 26818.29 26538.71 235.47 o 0 2 2 16986.89 16685.48 159.36 o 2 2 2 4690.00 4518.51 42.15 o 4 2 2 464.33 484.29 8.30 o 6 2 2 172.68 203.31 5.71 o 8 2 2 127.11 127.15 5.15 o 10 2 2 315.39 277.68 8.77 o 12 2 2 1091.97 1100.05 23.28 o 14 2 2 10490.21 10143.01 143.05 o 16 2 2 29.56 28.01 7.38 o 18 2 2 271.18 300.25 19.23 o 20 2 2 203.48 198.81 19.82 o 22 2 2 16.73 17.54 20.39 o -23 3 2 293.99 326.51 24.66 o -21 3 2 108.49 134.00 15.05 o -19 3 2 344.66 326.41 20.11 o -17 3 2 93.17 113.16 14.02 o -15 3 2 543.10 512.63 21.04 o -13 3 2 48.21 44.23 4.60 o -11 3 2 2244.30 2351.95 35.70 o -9 3 2 2646.35 2899.73 42.12 o -7 3 2 328.16 395.46 7.57 o -5 3 2 4303.55 4347.94 44.75 o -3 3 2 139.62 111.19 3.72 o -1 3 2 4927.82 5320.64 51.93 o 1 3 2 1528.59 1510.12 17.51 o 3 3 2 27.33 20.15 4.05 o 5 3 2 9800.16 10372.79 105.22 o 7 3 2 4037.77 3996.70 68.21 o 9 3 2 174.18 241.38 9.85 o 11 3 2 848.90 869.28 16.10 o 13 3 2 2.03 0.00 4.78 o 15 3 2 1000.40 992.51 27.60 o 17 3 2 344.98 367.84 16.00 o 19 3 2 664.87 708.99 29.16 o 21 3 2 52.10 47.93 16.59 o 23 3 2 2.38 0.00 18.17 o -22 4 2 293.63 288.27 32.26 o -20 4 2 1086.13 1023.86 40.78 o -18 4 2 27.83 20.02 12.79 o -16 4 2 271.24 313.03 18.65 o -14 4 2 3421.25 3520.43 55.95 o -12 4 2 8.29 2.47 4.20 o -10 4 2 1.30 13.64 5.83 o -8 4 2 1782.32 1713.37 33.25 o -6 4 2 1979.70 1996.89 30.22 o -4 4 2 3312.19 3603.58 51.64 o -2 4 2 71.57 25.36 4.71 o 0 4 2 103.61 148.78 6.61 o 2 4 2 283.14 330.41 9.49 o 4 4 2 646.67 685.13 12.76 o 6 4 2 1101.60 1223.48 20.70 o 8 4 2 9026.36 9314.75 122.44 o 10 4 2 65.12 97.81 8.03 o 12 4 2 1228.65 1212.93 29.06 o 14 4 2 107.28 120.11 9.46 o 16 4 2 508.41 519.79 21.19 o 18 4 2 211.15 231.84 19.47 o 20 4 2 2.14 0.00 14.65 o 22 4 2 30.87 10.69 16.30 o -21 5 2 22.93 0.00 21.96 o -19 5 2 65.16 71.73 24.24 o -17 5 2 8317.22 8611.30 153.38 o -15 5 2 808.62 748.37 22.80 o -13 5 2 0.03 4.53 8.54 o -11 5 2 1217.71 1268.64 37.49 o -9 5 2 2822.66 2796.39 64.92 o -7 5 2 777.33 757.81 23.48 o -5 5 2 916.03 846.78 21.50 o -3 5 2 6.58 25.00 6.00 o -1 5 2 231.01 200.40 9.87 o 1 5 2 238.38 246.31 8.86 o 3 5 2 310.22 361.53 10.42 o 5 5 2 1699.52 1733.25 27.03 o 7 5 2 931.20 959.34 21.20 o 9 5 2 171.78 193.12 12.37 o 11 5 2 885.31 876.73 24.75 o 13 5 2 1918.52 1929.34 39.52 o 15 5 2 205.17 231.06 13.39 o 17 5 2 95.38 102.35 18.80 o 19 5 2 218.52 243.45 24.65 o -20 6 2 29.70 17.49 26.41 o -18 6 2 1474.62 1636.10 100.27 o -16 6 2 593.02 566.09 31.28 o -14 6 2 242.28 248.34 15.76 o -12 6 2 4.05 11.67 10.37 o -10 6 2 1685.65 1684.45 35.02 o -8 6 2 1916.39 1906.88 37.76 o -6 6 2 764.60 762.75 22.65 o -4 6 2 458.37 451.71 16.71 o -2 6 2 28.82 37.21 6.64 o 0 6 2 0.05 0.00 6.36 o 2 6 2 3.48 0.17 6.31 o 4 6 2 90.86 96.77 7.76 o 6 6 2 41.64 31.28 9.45 o 8 6 2 10.77 3.72 8.99 o 10 6 2 437.05 404.31 17.34 o 12 6 2 1214.47 1308.64 33.32 o 14 6 2 1233.85 1256.93 34.33 o 16 6 2 152.07 178.42 18.00 o 18 6 2 6.05 0.00 15.67 o -17 7 2 1177.87 1275.66 63.58 o -15 7 2 848.27 830.26 31.72 o -13 7 2 122.55 131.80 15.46 o -11 7 2 0.77 0.00 10.55 o -9 7 2 83.12 92.86 13.55 o -7 7 2 5314.23 5154.57 82.52 o -5 7 2 1215.90 1107.77 28.62 o -3 7 2 308.36 284.71 15.14 o -1 7 2 12.71 26.73 8.03 o 1 7 2 279.00 217.36 11.82 o 3 7 2 4.23 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