#------------------------------------------------------------------------------ #$Date: 2016-06-26 04:40:23 +0300 (Sun, 26 Jun 2016) $ #$Revision: 183943 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/17/2241747.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_2241747 _cell_angle_alpha 90.000 _cell_angle_beta 111.001 _cell_angle_gamma 90.000 _cell_length_a 11.7846 _cell_length_b 12.8314 _cell_length_c 6.8064 _exptl_crystal_F_000 1350.26 _reflns_d_resolution_high 0.6201 _cod_data_source_file wm5292IIsup3.hkl _cod_data_source_block II _shelx_title ' EL15_D176_DRX17_NS40A_2_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 711.90 _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 21917.01 21916.44 381.36 o 4 0 0 306657.72 281625.50 6908.45 o 6 0 0 104237.64 107145.20 2008.08 o 8 0 0 85221.73 85096.97 1601.99 o 10 0 0 73069.78 74849.66 1418.29 o 12 0 0 4753.76 4905.46 135.73 o 14 0 0 37316.55 36943.38 934.72 o 16 0 0 1997.45 2227.86 131.53 o 1 1 0 0.19 11.13 3.43 o 3 1 0 31077.47 31871.91 411.33 o 5 1 0 42718.23 45529.99 606.10 o 7 1 0 18737.66 19137.03 250.94 o 9 1 0 2894.97 3025.17 54.98 o 11 1 0 2090.02 2216.84 50.11 o 13 1 0 6296.42 6266.39 135.04 o 15 1 0 67.84 71.30 26.28 o 17 1 0 12.09 11.90 28.79 o 0 2 0 2190.55 1836.27 62.07 o 2 2 0 33830.13 33775.60 393.96 o 4 2 0 2360.09 1977.68 38.38 o 6 2 0 9938.45 10078.55 136.67 o 8 2 0 13203.88 13090.63 177.40 o 10 2 0 204.66 195.08 16.38 o 12 2 0 8039.26 8008.06 151.81 o 14 2 0 5.54 8.40 18.70 o 16 2 0 1040.04 1027.61 72.73 o 1 3 0 473.21 522.79 18.96 o 3 3 0 40619.78 41617.39 505.64 o 5 3 0 31387.65 33000.02 388.45 o 7 3 0 68824.31 69959.73 931.73 o 9 3 0 1587.52 1724.31 39.57 o 11 3 0 16981.31 16887.28 271.71 o 13 3 0 1158.62 1109.79 44.99 o 15 3 0 1379.20 1389.09 76.60 o 17 3 0 9005.74 8586.52 273.85 o 0 4 0 17689.36 17080.90 429.47 o 2 4 0 386222.34 388163.38 9013.23 o 4 4 0 69702.89 71386.80 902.96 o 6 4 0 149665.34 148032.95 2025.51 o 8 4 0 28295.16 28202.83 386.21 o 10 4 0 14011.91 13433.32 205.65 o 12 4 0 42085.45 41397.96 635.93 o 14 4 0 4119.72 4173.00 107.46 o 16 4 0 10620.13 10524.08 270.33 o 1 5 0 27.38 194.69 23.81 o 3 5 0 44884.79 46203.00 586.65 o 5 5 0 10579.09 9900.58 134.33 o 7 5 0 328.49 365.65 21.02 o 9 5 0 7269.68 7044.78 116.04 o 11 5 0 25.45 25.29 13.56 o 13 5 0 8303.82 8406.40 180.15 o 15 5 0 571.20 585.14 74.09 o 17 5 0 2813.30 2798.38 129.47 o 0 6 0 110228.55 118906.42 2933.86 o 2 6 0 427.65 273.98 12.00 o 4 6 0 27275.68 26902.83 382.25 o 6 6 0 37331.36 36487.93 470.77 o 8 6 0 60.17 97.22 24.00 o 10 6 0 19693.44 19632.08 312.38 o 12 6 0 180.84 249.83 29.15 o 14 6 0 9703.59 9672.46 225.74 o 16 6 0 14.13 23.63 36.99 o 1 7 0 5570.20 5336.59 110.50 o 3 7 0 2059.46 2124.52 36.29 o 5 7 0 29088.84 29740.66 385.80 o 7 7 0 2.79 33.56 13.58 o 9 7 0 9928.44 9863.43 168.84 o 11 7 0 2213.72 2175.39 57.68 o 13 7 0 6731.43 6655.93 140.05 o 15 7 0 4739.28 4773.30 123.45 o 0 8 0 77837.79 83108.25 2025.40 o 2 8 0 28463.63 27570.63 395.74 o 4 8 0 30440.85 29641.55 368.64 o 6 8 0 9250.11 8924.15 133.73 o 8 8 0 33697.01 32669.85 504.55 o 10 8 0 4074.03 3935.63 84.31 o 12 8 0 7260.32 7189.97 183.21 o 14 8 0 1122.74 1184.90 56.28 o 16 8 0 2116.18 2346.93 102.38 o 1 9 0 20248.38 20764.93 319.99 o 3 9 0 208.85 173.44 9.16 o 5 9 0 11387.20 11245.20 156.54 o 7 9 0 3318.01 3201.14 69.92 o 9 9 0 7394.07 7031.85 122.39 o 11 9 0 6560.64 6455.84 118.93 o 13 9 0 1216.30 1315.43 58.14 o 15 9 0 12521.81 12557.05 339.59 o 0 10 0 35507.61 36232.97 905.59 o 2 10 0 21276.44 21050.03 309.48 o 4 10 0 16293.90 15656.93 276.35 o 6 10 0 8344.54 8013.07 168.95 o 8 10 0 25636.11 25891.91 491.06 o 10 10 0 722.71 772.95 42.31 o 12 10 0 10169.38 10181.33 204.47 o 14 10 0 682.14 814.29 51.47 o 1 11 0 378.68 433.20 19.79 o 3 11 0 3152.03 2983.50 49.75 o 5 11 0 2027.33 2075.92 45.26 o 7 11 0 14.03 34.08 15.98 o 9 11 0 916.80 949.20 43.48 o 11 11 0 535.42 626.84 42.26 o 13 11 0 1884.44 1942.79 73.09 o 15 11 0 586.27 570.78 54.63 o 0 12 0 17019.80 17269.38 454.28 o 2 12 0 1063.91 1125.07 42.21 o 4 12 0 5564.89 5572.42 88.42 o 6 12 0 14257.00 13649.56 258.76 o 8 12 0 187.48 156.22 22.35 o 10 12 0 7205.00 7187.78 142.81 o 12 12 0 12.85 18.98 27.80 o 14 12 0 4157.44 4118.63 153.75 o 1 13 0 723.03 798.82 26.78 o 3 13 0 8091.93 8078.44 113.46 o 5 13 0 2783.23 2721.88 65.24 o 7 13 0 955.40 823.00 39.58 o 9 13 0 3089.82 2910.72 76.39 o 11 13 0 28.25 24.14 21.68 o 13 13 0 8048.74 7633.66 229.90 o 0 14 0 293.51 316.26 21.39 o 2 14 0 30331.20 31569.27 396.07 o 4 14 0 3070.70 3165.73 62.12 o 6 14 0 14787.62 15005.11 252.63 o 8 14 0 1468.60 1539.99 56.97 o 10 14 0 3191.47 3275.01 114.57 o 12 14 0 3953.71 3857.29 108.84 o 1 15 0 2886.20 2941.18 57.28 o 3 15 0 229.97 274.10 15.45 o 5 15 0 8710.16 8971.68 161.61 o 7 15 0 2178.64 2195.63 63.99 o 9 15 0 3494.21 3478.55 88.01 o 11 15 0 306.29 341.16 36.48 o 0 16 0 1328.59 1397.86 42.44 o 2 16 0 3256.09 3452.13 58.58 o 4 16 0 847.04 943.35 35.28 o 6 16 0 810.81 915.40 41.52 o 8 16 0 4951.72 5116.06 112.58 o 10 16 0 36.00 38.48 24.92 o 1 17 0 791.99 783.95 25.42 o 3 17 0 4328.71 4352.09 85.01 o 5 17 0 187.39 232.41 26.57 o 7 17 0 3863.59 3856.02 96.73 o 9 17 0 2.90 -15.31 23.84 o 0 18 0 28374.20 28367.23 563.42 o 2 18 0 1147.63 1098.54 41.17 o 4 18 0 8773.27 8831.79 170.21 o 6 18 0 361.31 488.73 62.82 o 8 18 0 1487.41 1646.95 64.21 o 1 19 0 257.29 250.74 26.94 o 3 19 0 4118.47 4028.73 85.89 o 5 19 0 854.16 907.22 42.16 o 7 19 0 5584.72 5635.81 163.20 o 0 20 0 726.02 819.33 65.14 o 2 20 0 1562.20 1571.76 56.56 o 4 20 0 1244.73 1408.24 49.55 o -17 1 1 1904.03 1930.11 102.13 o -15 1 1 1168.24 1125.65 66.77 o -13 1 1 282.17 283.37 24.32 o -11 1 1 2152.24 2235.10 48.96 o -9 1 1 1746.61 1793.50 37.28 o -7 1 1 4384.40 4300.87 62.67 o -5 1 1 26.40 85.92 9.38 o -3 1 1 1523.07 1652.49 28.68 o -1 1 1 68.35 93.26 4.86 o 1 1 1 4198.14 4373.27 53.76 o 3 1 1 2604.07 2859.83 40.54 o 5 1 1 7672.32 8449.99 110.03 o 7 1 1 6381.71 6477.10 93.64 o 9 1 1 4175.70 4157.83 67.47 o 11 1 1 9752.74 9796.80 179.62 o 13 1 1 3753.94 3841.55 96.12 o 15 1 1 3177.16 3247.78 106.82 o 17 1 1 1386.37 1634.04 91.96 o -18 2 1 1231.08 1200.20 78.46 o -16 2 1 3423.89 3351.17 116.08 o -14 2 1 8162.50 8286.09 174.55 o -12 2 1 6967.29 7076.70 126.55 o -10 2 1 4575.84 4550.22 83.89 o -8 2 1 1771.29 1774.82 36.53 o -6 2 1 1251.43 1064.57 21.63 o -4 2 1 1662.21 1825.90 29.85 o -2 2 1 196.99 269.97 7.23 o 0 2 1 439.74 502.79 9.88 o 2 2 1 4102.43 4172.07 58.41 o 4 2 1 8236.70 8639.63 111.66 o 6 2 1 11172.29 11143.77 151.15 o 8 2 1 5753.20 5978.34 89.69 o 10 2 1 1901.14 1936.07 45.14 o 12 2 1 382.25 414.44 28.47 o 14 2 1 2834.81 2676.37 78.25 o 16 2 1 3224.42 3248.98 104.03 o -17 3 1 3857.83 3612.02 125.50 o -15 3 1 223.02 195.09 38.25 o -13 3 1 4785.08 4698.47 110.08 o -11 3 1 11.49 20.56 11.89 o -9 3 1 1302.46 1328.30 32.40 o -7 3 1 1882.10 1825.13 36.00 o -5 3 1 117.98 167.26 9.28 o -3 3 1 7755.24 8011.63 107.29 o -1 3 1 1877.37 1925.78 25.93 o 1 3 1 25077.03 25728.75 327.77 o 3 3 1 9.96 5.32 3.25 o 5 3 1 19867.23 19313.25 264.68 o 7 3 1 807.06 771.96 23.02 o 9 3 1 9675.78 9850.54 155.28 o 11 3 1 2.81 4.00 12.04 o 13 3 1 1897.55 1886.45 58.68 o 15 3 1 159.87 167.33 34.79 o -16 4 1 351.04 354.23 38.48 o -14 4 1 3282.76 3352.57 90.57 o -12 4 1 29.83 72.80 19.12 o -10 4 1 108.26 123.75 15.62 o -8 4 1 10981.05 11040.75 160.57 o -6 4 1 9630.10 9806.82 128.75 o -4 4 1 13956.97 13544.10 170.93 o -2 4 1 3693.46 3486.97 45.89 o 0 4 1 31787.45 32846.61 369.34 o 2 4 1 153.98 167.33 8.31 o 4 4 1 49.31 51.60 7.40 o 6 4 1 30849.71 30789.94 440.77 o 8 4 1 2365.04 2401.33 55.16 o 10 4 1 12293.71 12547.26 195.96 o 12 4 1 49.83 69.36 18.50 o 14 4 1 1155.51 1139.47 69.29 o 16 4 1 710.40 814.41 63.14 o -17 5 1 3435.74 3472.70 182.60 o -15 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4071.80 4100.26 158.97 o -15 11 1 286.07 297.56 40.96 o -13 11 1 16669.47 16237.84 300.98 o -11 11 1 612.03 609.04 40.44 o -9 11 1 31286.14 30397.78 626.83 o -7 11 1 559.03 548.50 31.23 o -5 11 1 13218.20 13288.53 204.72 o -3 11 1 15963.43 15883.99 214.82 o -1 11 1 2.02 32.71 11.45 o 1 11 1 50994.27 51132.15 603.95 o 3 11 1 7993.42 7890.82 127.55 o 5 11 1 42642.11 41301.36 597.24 o 7 11 1 3260.32 3270.71 74.99 o 9 11 1 8646.75 8430.95 162.59 o 11 11 1 1779.26 1717.25 70.40 o 13 11 1 123.76 102.17 28.82 o -14 12 1 423.05 469.78 42.08 o -12 12 1 1357.77 1374.88 63.75 o -10 12 1 2403.96 2469.87 83.76 o -8 12 1 158.90 159.51 22.23 o -6 12 1 17706.34 18000.62 275.17 o -4 12 1 1234.30 1302.65 41.71 o -2 12 1 12365.63 12997.73 200.46 o 0 12 1 2406.45 2537.20 41.98 o 2 12 1 4030.34 3984.78 60.59 o 4 12 1 61.99 64.02 13.60 o 6 12 1 204.53 212.81 23.21 o 8 12 1 403.24 409.28 30.40 o 10 12 1 2342.99 2261.62 75.32 o 12 12 1 3097.83 3230.95 95.86 o -13 13 1 69.70 52.41 26.62 o -11 13 1 427.16 431.20 38.53 o -9 13 1 1852.53 1951.02 72.86 o -7 13 1 38.06 41.62 16.53 o -5 13 1 205.53 241.46 17.80 o -3 13 1 2.39 14.53 13.23 o -1 13 1 567.07 719.97 65.78 o 1 13 1 5439.19 5651.95 79.87 o 3 13 1 1754.95 1745.97 39.33 o 5 13 1 1852.06 1836.04 53.41 o 7 13 1 1510.79 1544.06 64.49 o 9 13 1 32.85 68.96 23.75 o 11 13 1 2056.67 2196.47 79.60 o 13 13 1 111.76 119.89 32.33 o -12 14 1 2626.64 2664.57 122.09 o -10 14 1 3752.71 3586.84 90.84 o -8 14 1 858.11 870.84 43.39 o -6 14 1 16686.94 16937.74 280.43 o -4 14 1 1666.56 1836.92 40.32 o -2 14 1 36442.58 36396.48 528.32 o 0 14 1 34.98 52.23 7.52 o 2 14 1 13045.88 12928.86 174.19 o 4 14 1 6473.51 6381.61 114.13 o 6 14 1 248.91 193.23 23.40 o 8 14 1 19579.53 18528.67 360.11 o 10 14 1 90.20 137.60 35.60 o 12 14 1 8683.02 8319.73 242.15 o -11 15 1 5885.94 5691.83 134.97 o -9 15 1 6.05 -18.99 18.99 o -7 15 1 8322.55 8320.63 156.70 o -5 15 1 592.64 578.17 30.84 o -3 15 1 1180.26 1168.09 29.96 o -1 15 1 8150.28 7834.23 126.12 o 1 15 1 3549.11 3854.56 60.16 o 3 15 1 10031.10 10014.56 164.35 o 5 15 1 3020.88 3150.82 75.54 o 7 15 1 4287.00 3979.28 124.19 o 9 15 1 2314.76 2230.52 78.76 o 11 15 1 1274.33 1163.80 67.23 o -10 16 1 510.29 646.74 44.80 o -8 16 1 6643.54 7019.67 140.77 o -6 16 1 810.37 909.81 40.44 o -4 16 1 6218.27 6722.03 118.31 o -2 16 1 890.94 989.93 37.22 o 0 16 1 3958.29 4245.22 75.93 o 2 16 1 648.52 741.88 29.81 o 4 16 1 1299.00 1391.90 46.90 o 6 16 1 1.42 24.87 17.58 o 8 16 1 2423.54 2610.81 107.58 o 10 16 1 118.06 141.79 31.18 o -9 17 1 6767.94 6840.85 150.05 o -7 17 1 551.77 625.09 36.57 o -5 17 1 1009.54 1038.15 40.39 o -3 17 1 2.27 25.10 19.01 o -1 17 1 497.55 466.20 25.14 o 1 17 1 1787.42 1646.90 42.96 o 3 17 1 1178.09 1258.81 44.03 o 5 17 1 1225.71 1194.77 53.48 o 7 17 1 18.03 6.46 22.49 o 9 17 1 6.85 38.28 26.63 o -8 18 1 1964.30 1914.25 67.62 o -6 18 1 180.23 160.87 21.78 o -4 18 1 11062.05 10839.18 188.87 o -2 18 1 159.33 142.71 19.93 o 0 18 1 4970.06 4798.96 86.30 o 2 18 1 2229.92 2155.34 59.61 o 4 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