#------------------------------------------------------------------------------ #$Date: 2019-02-27 05:38:36 +0200 (Wed, 27 Feb 2019) $ #$Revision: 213877 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/28/2242859.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_2242859 _cell_angle_alpha 90.000 _cell_angle_beta 103.842 _cell_angle_gamma 90.000 _cell_length_a 10.6853 _cell_length_b 14.1009 _cell_length_c 6.5481 _exptl_crystal_F_000 1066.00 _reflns_d_resolution_high 0.6401 _cod_data_source_file vn2144Isup2.hkl _cod_data_source_block I _shelx_title ' Test2_D601_DRX18_OS7C_a.res in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 424.30 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 0 0 3980.99 4919.77 73.99 o 4 0 0 438.23 791.76 14.43 o 6 0 0 100328.11 103584.07 895.51 o 8 0 0 1106.25 916.28 13.35 o 10 0 0 28697.74 28795.28 316.94 o 12 0 0 33595.48 33526.71 429.10 o 14 0 0 174.23 145.84 22.48 o 16 0 0 2672.51 2454.39 120.98 o 1 1 0 870.67 1029.52 21.87 o 3 1 0 605.80 421.03 4.86 o 5 1 0 447.21 346.65 6.16 o 7 1 0 886.13 935.35 9.48 o 9 1 0 2099.49 1920.24 15.98 o 11 1 0 1020.81 1111.33 22.14 o 13 1 0 2197.61 2097.37 46.99 o 15 1 0 2891.92 3082.89 66.79 o 0 2 0 15015.78 14072.64 93.11 o 2 2 0 2802.97 3192.68 34.12 o 4 2 0 12794.75 13504.25 104.09 o 6 2 0 5598.86 5421.73 42.90 o 8 2 0 1947.56 2145.18 18.20 o 10 2 0 2308.40 2381.21 24.24 o 12 2 0 10161.24 9886.47 102.47 o 14 2 0 2310.74 2186.98 47.98 o 16 2 0 3846.23 3439.52 67.52 o 1 3 0 7106.17 6974.12 42.51 o 3 3 0 123889.72 125217.81 1485.35 o 5 3 0 0.16 27.33 4.27 o 7 3 0 5713.24 5974.15 56.57 o 9 3 0 30339.70 30593.35 222.07 o 11 3 0 2068.24 2054.23 23.30 o 13 3 0 234.25 198.50 14.73 o 15 3 0 7377.99 7043.92 111.03 o 0 4 0 4423.79 4937.62 38.18 o 2 4 0 8441.80 7809.62 53.09 o 4 4 0 2321.15 2207.75 22.21 o 6 4 0 982.02 938.83 15.26 o 8 4 0 12980.38 12532.65 119.02 o 10 4 0 14.18 9.67 3.65 o 12 4 0 44.90 47.91 7.90 o 14 4 0 537.92 601.67 25.90 o 1 5 0 69180.83 66836.21 445.87 o 3 5 0 64244.79 66340.77 406.05 o 5 5 0 3302.68 3400.24 36.05 o 7 5 0 3448.96 3744.11 42.97 o 9 5 0 1566.91 1408.24 24.06 o 11 5 0 20430.54 20124.32 144.58 o 13 5 0 2989.47 2862.89 42.26 o 15 5 0 3409.11 3670.74 66.23 o 0 6 0 38809.26 38589.90 290.85 o 2 6 0 2650.07 2457.17 18.27 o 4 6 0 3359.55 3157.23 23.80 o 6 6 0 2969.88 3071.07 33.31 o 8 6 0 7720.49 7295.47 76.92 o 10 6 0 63.12 109.70 8.11 o 12 6 0 4825.09 4657.41 52.37 o 14 6 0 160.27 202.58 24.68 o 1 7 0 3810.25 3172.86 21.52 o 3 7 0 17856.72 18204.16 115.43 o 5 7 0 1145.81 927.99 11.19 o 7 7 0 1097.42 1228.43 22.74 o 9 7 0 6142.18 5971.89 102.89 o 11 7 0 3691.79 3481.85 41.39 o 13 7 0 49.74 54.90 11.72 o 15 7 0 1449.51 1396.83 54.32 o 0 8 0 1136.04 1022.84 23.31 o 2 8 0 33741.26 34897.54 200.42 o 4 8 0 46915.43 48873.03 300.37 o 6 8 0 128.91 166.53 6.92 o 8 8 0 15540.57 15332.29 156.93 o 10 8 0 9926.33 10086.40 116.85 o 12 8 0 2699.53 2858.69 38.45 o 14 8 0 8153.02 7716.93 119.86 o 1 9 0 2607.34 2281.69 18.57 o 3 9 0 217.17 227.93 8.04 o 5 9 0 1623.90 1480.79 15.45 o 7 9 0 400.64 316.63 9.18 o 9 9 0 41.22 66.38 9.60 o 11 9 0 57.53 70.26 9.28 o 13 9 0 4.48 10.48 8.55 o 0 10 0 163172.77 162150.27 1381.12 o 2 10 0 264.04 228.73 8.54 o 4 10 0 1500.25 1330.79 15.33 o 6 10 0 15298.86 14545.62 123.92 o 8 10 0 4165.16 3825.15 37.67 o 10 10 0 9325.00 9981.05 93.36 o 12 10 0 11298.75 10874.08 101.11 o 14 10 0 204.36 273.89 52.98 o 1 11 0 19479.05 19849.21 119.71 o 3 11 0 477.37 484.55 13.32 o 5 11 0 2818.04 2902.62 28.10 o 7 11 0 9077.03 9608.00 76.85 o 9 11 0 3.34 12.92 5.68 o 11 11 0 8952.67 8768.95 100.87 o 13 11 0 9534.60 9156.96 120.54 o 0 12 0 2497.58 2344.28 32.49 o 2 12 0 3401.68 3220.68 31.02 o 4 12 0 501.09 382.00 9.93 o 6 12 0 2536.60 2584.82 31.44 o 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165.01 144.10 16.97 o 0 18 0 707.33 674.79 36.66 o 2 18 0 4792.25 4710.27 57.97 o 4 18 0 9356.12 9534.08 120.06 o 6 18 0 135.41 143.41 17.29 o 8 18 0 4497.88 4737.31 78.19 o 1 19 0 69.77 41.82 10.14 o 3 19 0 4529.75 4856.24 82.29 o 5 19 0 321.41 352.94 23.36 o 7 19 0 461.02 430.28 26.85 o 0 20 0 9199.93 9295.98 149.63 o 2 20 0 1545.36 1528.31 39.17 o 4 20 0 2416.18 2566.04 57.00 o 6 20 0 5.92 26.64 15.47 o 1 21 0 7181.25 7122.65 140.97 o 3 21 0 106.87 83.19 17.67 o 0 22 0 856.13 765.34 40.60 o -16 0 1 21141.01 20427.33 355.26 o -14 0 1 3.28 23.29 12.35 o -12 0 1 8386.06 8217.47 125.03 o -10 0 1 22240.22 23423.52 195.34 o -8 0 1 35524.12 35281.73 308.31 o -6 0 1 52023.19 53739.74 565.95 o -4 0 1 113243.99 110682.77 1179.01 o -2 0 1 23.61 17.90 2.79 o 0 0 1 66405.09 62812.54 709.76 o 2 0 1 4841.63 4869.78 50.94 o 4 0 1 14244.94 17300.55 211.23 o 6 0 1 47290.17 46670.35 442.34 o 8 0 1 19279.98 19216.79 202.72 o 10 0 1 4797.85 4966.37 114.33 o 12 0 1 2289.56 2152.28 62.78 o 14 0 1 3437.58 3375.42 89.45 o -15 1 1 385.78 371.26 18.39 o -13 1 1 457.07 411.75 17.17 o -11 1 1 57.50 82.03 6.52 o -9 1 1 645.03 684.97 9.21 o -7 1 1 289.38 194.82 4.99 o -5 1 1 635.01 760.52 9.45 o -3 1 1 1269.81 1418.00 12.54 o -1 1 1 5210.06 5260.01 36.02 o 1 1 1 30.84 45.79 3.30 o 3 1 1 4049.87 4130.89 37.63 o 5 1 1 8159.40 8019.23 57.13 o 7 1 1 7060.52 7767.30 58.88 o 9 1 1 55.81 46.83 4.12 o 11 1 1 879.76 960.54 20.62 o 13 1 1 328.31 365.51 21.41 o 15 1 1 1093.97 1084.36 43.59 o -16 2 1 441.17 455.70 27.05 o -14 2 1 3042.06 3062.28 46.36 o -12 2 1 26.82 43.06 7.98 o -10 2 1 272.74 332.38 9.59 o -8 2 1 17370.81 17450.80 111.03 o -6 2 1 1822.03 1927.79 17.65 o -4 2 1 8957.96 9127.20 69.11 o -2 2 1 3415.29 3491.93 20.32 o 0 2 1 2184.33 2500.72 20.01 o 2 2 1 7.43 28.08 2.00 o 4 2 1 56105.45 56571.58 398.00 o 6 2 1 18.88 49.21 3.74 o 8 2 1 9151.57 8901.60 81.77 o 10 2 1 5002.45 5191.36 49.21 o 12 2 1 204.41 251.66 17.23 o 14 2 1 621.48 621.04 27.92 o -15 3 1 27.90 24.16 10.15 o -13 3 1 7931.13 8045.60 88.98 o -11 3 1 1827.90 1844.41 23.40 o -9 3 1 12296.75 12545.72 96.10 o -7 3 1 60283.25 61573.24 375.16 o -5 3 1 3443.53 3248.71 24.19 o -3 3 1 7210.60 7269.28 45.16 o -1 3 1 22527.25 24032.76 127.98 o 1 3 1 1623.44 1352.99 13.92 o 3 3 1 43491.13 41548.08 360.17 o 5 3 1 21736.27 21347.41 144.74 o 7 3 1 1425.53 1248.81 16.31 o 9 3 1 2455.88 2410.22 30.96 o 11 3 1 4318.99 4309.29 69.72 o 13 3 1 1947.82 1964.41 43.65 o 15 3 1 4880.63 4906.15 132.81 o -16 4 1 205.41 219.13 19.93 o -14 4 1 554.65 524.01 19.62 o -12 4 1 1023.00 1090.16 18.43 o -10 4 1 1.72 9.52 4.25 o -8 4 1 6058.20 5815.01 48.76 o -6 4 1 492.81 417.89 5.89 o -4 4 1 3484.65 3708.60 25.88 o -2 4 1 13158.56 13276.70 83.51 o 0 4 1 466.31 498.36 6.31 o 2 4 1 6813.53 6745.51 46.74 o 4 4 1 4615.44 4380.48 37.33 o 6 4 1 5.76 19.81 5.45 o 8 4 1 1105.79 1064.53 18.88 o 10 4 1 367.34 372.73 10.40 o 12 4 1 2425.58 2385.84 47.67 o 14 4 1 763.52 686.64 28.21 o -15 5 1 2458.25 2433.80 42.41 o -13 5 1 232.33 256.68 14.05 o -11 5 1 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7758.45 68.05 o -5 7 1 8767.76 8150.42 61.77 o -3 7 1 11.84 26.85 2.48 o -1 7 1 1.84 17.56 4.36 o 1 7 1 13628.65 13435.51 91.30 o 3 7 1 9495.80 9654.80 64.77 o 5 7 1 1495.35 1560.96 13.29 o 7 7 1 6542.97 6565.37 66.24 o 9 7 1 5.36 13.56 6.70 o 11 7 1 183.97 198.04 11.24 o 13 7 1 126.28 117.06 17.97 o -14 8 1 7343.71 7565.51 101.92 o -12 8 1 405.10 476.61 18.36 o -10 8 1 1328.37 1279.19 24.45 o -8 8 1 38001.05 37898.27 323.66 o -6 8 1 7317.32 7850.03 60.50 o -4 8 1 1268.65 1308.73 14.20 o -2 8 1 20163.72 19697.73 120.49 o 0 8 1 10852.24 12051.55 74.17 o 2 8 1 6006.72 6481.92 46.46 o 4 8 1 72136.84 68909.84 421.94 o 6 8 1 4067.22 4081.71 36.62 o 8 8 1 1395.72 1264.35 21.01 o 10 8 1 13131.00 12521.93 118.65 o 12 8 1 785.43 883.34 23.88 o 14 8 1 3387.90 3325.26 84.30 o -15 9 1 812.17 819.50 45.77 o -13 9 1 3.22 -4.40 8.03 o -11 9 1 683.95 662.10 19.73 o -9 9 1 636.87 550.55 13.19 o -7 9 1 1624.41 1467.23 20.18 o -5 9 1 1017.13 982.84 12.43 o -3 9 1 616.60 539.30 8.57 o -1 9 1 23.04 52.96 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2609.96 33.44 o 11 11 1 76.96 99.92 13.08 o 13 11 1 4328.96 4215.90 70.78 o -12 12 1 1096.72 1198.66 40.47 o -10 12 1 48.59 39.46 9.21 o -8 12 1 7.34 22.45 7.80 o -6 12 1 466.94 365.98 18.15 o -4 12 1 3748.25 3760.60 34.81 o -2 12 1 1692.04 1675.87 22.12 o 0 12 1 1578.46 1525.09 19.78 o 2 12 1 2367.90 2283.64 26.97 o 4 12 1 4703.48 4346.95 38.86 o 6 12 1 1744.18 1622.45 27.42 o 8 12 1 8874.09 8672.15 78.38 o 10 12 1 142.56 95.56 14.45 o 12 12 1 1859.56 1929.08 46.25 o -13 13 1 6319.46 6359.86 110.42 o -11 13 1 1008.90 922.54 29.92 o -9 13 1 10056.71 10093.32 104.51 o -7 13 1 30128.30 29593.39 274.90 o -5 13 1 3141.59 2807.75 33.92 o -3 13 1 4502.86 4513.66 42.49 o -1 13 1 6355.14 6454.40 55.19 o 1 13 1 492.29 473.81 12.55 o 3 13 1 23200.28 22940.14 173.80 o 5 13 1 7152.07 7075.05 69.33 o 7 13 1 1221.80 1254.09 23.21 o 9 13 1 1164.31 1112.40 24.29 o 11 13 1 2310.10 2454.72 57.50 o -12 14 1 1.99 -0.57 13.35 o -10 14 1 75.25 92.39 13.76 o -8 14 1 28.16 60.36 11.42 o -6 14 1 1169.21 1137.88 27.15 o -4 14 1 1161.78 1244.54 22.18 o -2 14 1 15.01 25.48 7.95 o 0 14 1 2189.66 2174.64 26.21 o 2 14 1 1362.19 1281.54 20.69 o 4 14 1 2179.51 2054.96 27.44 o 6 14 1 345.32 312.44 16.37 o 8 14 1 755.83 707.70 21.99 o 10 14 1 1258.96 1227.86 30.11 o 12 14 1 508.58 583.47 39.20 o -11 15 1 1714.20 1473.70 42.40 o -9 15 1 5409.03 5608.93 83.12 o -7 15 1 1064.44 1028.75 27.92 o -5 15 1 9019.91 9245.86 137.20 o -3 15 1 202.94 215.82 11.31 o -1 15 1 891.00 897.70 17.77 o 1 15 1 26.89 42.86 6.73 o 3 15 1 3052.17 3107.29 38.80 o 5 15 1 666.69 563.42 21.30 o 7 15 1 5525.49 5355.08 65.05 o 9 15 1 19.55 15.14 9.47 o 11 15 1 730.64 828.25 56.06 o -10 16 1 7240.53 7498.37 96.39 o -8 16 1 869.77 921.87 29.13 o -6 16 1 3657.82 3455.72 52.97 o -4 16 1 16959.28 16931.62 144.82 o -2 16 1 11.15 10.05 6.04 o 0 16 1 7330.69 7089.47 70.58 o 2 16 1 3875.02 3990.47 46.77 o 4 16 1 546.12 576.83 33.41 o 6 16 1 9682.33 9117.44 104.75 o 8 16 1 6717.18 6579.99 83.72 o 10 16 1 85.36 119.37 18.42 o -9 17 1 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