#------------------------------------------------------------------------------ #$Date: 2017-03-02 08:08:45 +0200 (Thu, 02 Mar 2017) $ #$Revision: 192763 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/53/1545378.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_1545378 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.8003 _cell_length_b 8.8003 _cell_length_c 19.7721 _exptl_crystal_F_000 856.00 _reflns_d_resolution_high 0.7741 _cod_data_source_file wm4039Isup2.hkl _cod_data_source_block I _shelx_title ' sample-L1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 229.63 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y+1/2, x+1/2, z+3/4' '-x, -y, z+1/2' 'y+1/2, -x+1/2, z+1/4' '-x+1/2, y+1/2, -z+3/4' 'y, x, -z' 'x+1/2, -y+1/2, -z+1/4' '-y, -x, -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 1 1 0 19188.04 20346.32 90.38 o 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5.35 19.45 15.06 o 6 8 0 2.07 33.11 22.20 o 7 8 0 9.45 37.08 20.38 o 8 8 0 2633.93 2762.67 142.79 o 1 9 0 2776.95 2744.32 62.41 o 2 9 0 1841.13 1753.80 46.86 o 3 9 0 129.58 142.89 26.43 o 4 9 0 102.62 128.59 24.90 o 5 9 0 1605.11 1590.78 54.32 o 6 9 0 771.36 769.15 39.19 o 0 10 0 34.53 25.95 27.59 o 1 10 0 1016.82 977.95 45.19 o 2 10 0 670.98 671.56 55.41 o 3 10 0 841.49 926.34 67.45 o 4 10 0 319.47 301.22 29.00 o 5 10 0 300.75 339.48 44.82 o 1 11 0 134.69 66.82 27.06 o 2 11 0 952.67 972.54 80.54 o 1 1 1 7183.23 7977.26 20.91 o -1 2 1 5404.85 5151.31 35.48 o 0 2 1 27772.72 29574.84 160.36 o 1 2 1 5583.42 5405.02 25.65 o 2 2 1 427.69 361.35 5.77 o -2 3 1 6749.04 6403.06 42.53 o -1 3 1 661.62 661.13 16.89 o 0 3 1 18588.23 19270.77 84.57 o 1 3 1 773.39 734.75 21.85 o 2 3 1 6759.34 6438.93 29.16 o 3 3 1 11284.62 11184.78 73.97 o -3 4 1 3746.23 3820.56 34.06 o -2 4 1 3696.21 3380.08 25.78 o -1 4 1 6225.68 6427.62 33.32 o 0 4 1 713.09 793.47 11.07 o 1 4 1 6263.81 6503.71 34.12 o 2 4 1 3652.23 3392.70 25.66 o 3 4 1 3951.93 4035.27 34.83 o 4 4 1 418.81 373.06 10.77 o -4 5 1 3736.87 3948.67 42.54 o -3 5 1 1887.70 1846.21 32.41 o -2 5 1 1929.70 2016.44 21.16 o -1 5 1 425.47 351.45 8.57 o 0 5 1 1179.90 1274.60 20.70 o 1 5 1 363.23 300.60 8.44 o 2 5 1 2011.48 2065.18 24.16 o 3 5 1 1927.47 1886.81 32.30 o 4 5 1 3676.37 3974.09 41.82 o 5 5 1 2571.77 2751.48 36.99 o -5 6 1 3190.18 3267.22 58.81 o -4 6 1 4799.08 4866.57 53.33 o -3 6 1 557.46 599.76 17.98 o -2 6 1 116.13 128.39 10.58 o -1 6 1 2111.94 2172.56 29.64 o 0 6 1 1368.86 1402.07 23.31 o 1 6 1 2162.05 2159.74 24.65 o 2 6 1 112.61 118.25 10.79 o 3 6 1 553.62 607.59 19.64 o 4 6 1 4702.86 4862.28 54.91 o 5 6 1 3247.21 3309.97 76.48 o 6 6 1 177.99 184.25 29.31 o -6 7 1 603.28 644.92 39.74 o -5 7 1 1268.10 1290.79 39.07 o -4 7 1 1997.92 1952.41 36.75 o -3 7 1 1560.45 1530.53 33.01 o -2 7 1 48.16 46.44 10.36 o -1 7 1 1405.94 1401.26 23.64 o 0 7 1 351.12 359.05 11.97 o 1 7 1 1430.79 1416.62 23.78 o 2 7 1 40.06 47.01 10.36 o 3 7 1 1649.32 1726.05 37.26 o 4 7 1 2023.57 2018.28 40.33 o 5 7 1 1256.57 1249.76 39.65 o 6 7 1 589.69 546.80 43.56 o 7 7 1 633.06 720.64 42.02 o -7 8 1 757.26 755.20 43.33 o -6 8 1 1927.96 2084.48 57.69 o -5 8 1 1226.90 1226.97 49.43 o -4 8 1 98.34 84.43 18.77 o -3 8 1 181.94 171.51 18.93 o -2 8 1 2113.70 2205.84 39.77 o -1 8 1 246.34 225.38 16.93 o 0 8 1 468.35 341.75 18.36 o 1 8 1 225.44 225.37 21.22 o 2 8 1 2214.31 2301.69 40.34 o 3 8 1 238.95 239.04 19.13 o 4 8 1 104.38 101.15 20.42 o 5 8 1 1216.34 1289.67 44.45 o 6 8 1 1924.97 2100.40 73.00 o 7 8 1 766.23 687.46 42.15 o 8 8 1 19.15 50.07 23.00 o -6 9 1 297.16 254.19 28.24 o -5 9 1 740.69 715.37 45.01 o -4 9 1 732.44 752.31 36.97 o -3 9 1 1538.36 1642.70 49.24 o -2 9 1 1899.47 1994.96 53.56 o -1 9 1 243.90 243.87 27.15 o 0 9 1 448.99 380.16 29.44 o 1 9 1 222.75 194.76 22.06 o 2 9 1 1903.46 2007.98 43.57 o 3 9 1 1544.41 1722.57 45.47 o 4 9 1 733.32 701.40 37.72 o 5 9 1 728.42 750.48 40.81 o 6 9 1 289.57 257.74 31.16 o -5 10 1 448.98 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6668.25 6957.14 52.02 o 4 4 2 430.09 411.39 13.00 o -4 5 2 6501.58 6484.95 87.90 o -3 5 2 2409.82 2326.15 33.49 o -2 5 2 97.45 89.37 11.44 o -1 5 2 3394.09 3473.10 28.94 o 0 5 2 7760.03 7727.97 48.68 o 1 5 2 3302.17 3311.40 25.65 o 2 5 2 97.92 91.97 9.39 o 3 5 2 2381.69 2312.67 26.76 o 4 5 2 6506.13 6517.59 58.39 o 5 5 2 5503.41 5418.83 51.35 o -5 6 2 1194.48 1135.90 32.61 o -4 6 2 73.08 86.72 13.94 o -3 6 2 1331.44 1319.51 31.06 o -2 6 2 5792.67 5827.13 64.36 o -1 6 2 833.02 832.85 22.79 o 0 6 2 453.47 430.91 13.79 o 1 6 2 850.26 843.63 17.29 o 2 6 2 5740.43 5746.10 62.84 o 3 6 2 1336.50 1283.63 23.14 o 4 6 2 71.20 85.50 11.27 o 5 6 2 1189.38 1175.62 38.40 o 6 6 2 3985.04 4241.42 70.37 o -6 7 2 52.91 67.32 24.83 o -5 7 2 1024.12 1174.40 38.22 o -4 7 2 1557.69 1647.16 30.95 o -3 7 2 2001.09 2043.75 39.66 o -2 7 2 721.59 726.76 23.03 o -1 7 2 952.58 932.40 21.50 o 0 7 2 593.04 531.57 14.36 o 1 7 2 999.82 979.92 19.58 o 2 7 2 714.53 723.54 27.71 o 3 7 2 2069.97 2121.66 41.22 o 4 7 2 1519.18 1594.72 50.38 o 5 7 2 1072.77 1226.57 44.80 o 6 7 2 59.58 58.18 20.09 o 7 7 2 475.18 499.53 39.22 o -7 8 2 708.29 628.09 43.38 o -6 8 2 168.32 151.50 26.46 o -5 8 2 1841.87 1952.02 50.89 o -4 8 2 7.55 15.32 13.19 o -3 8 2 2112.83 2117.29 41.05 o -2 8 2 1476.23 1419.91 32.77 o -1 8 2 1300.33 1370.93 27.40 o 0 8 2 12.85 29.86 13.84 o 1 8 2 1250.07 1328.21 34.72 o 2 8 2 1472.28 1423.24 32.83 o 3 8 2 2032.80 2022.17 43.76 o 4 8 2 8.76 20.38 16.75 o 5 8 2 1910.90 1889.48 52.59 o 6 8 2 177.95 163.69 27.64 o 7 8 2 676.75 672.08 53.26 o 8 8 2 87.40 111.70 25.99 o -6 9 2 201.49 217.39 30.50 o -5 9 2 346.91 297.94 25.87 o -4 9 2 1837.32 1840.78 73.73 o -3 9 2 665.74 573.09 36.31 o -2 9 2 98.37 113.00 19.88 o -1 9 2 600.19 634.24 42.18 o 0 9 2 1956.98 1987.28 51.20 o 1 9 2 602.25 649.10 29.35 o 2 9 2 92.92 89.94 19.71 o 3 9 2 652.33 639.99 36.68 o 4 9 2 1828.44 1820.79 52.54 o 5 9 2 337.45 282.38 27.54 o 6 9 2 204.57 179.82 28.71 o -5 10 2 140.16 147.08 33.70 o -4 10 2 107.84 80.79 23.12 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28.25 9.00 o -3 5 4 1089.70 1072.51 22.03 o -2 5 4 6479.07 6617.15 47.98 o -1 5 4 8142.88 8032.78 51.56 o 0 5 4 7.42 15.72 6.22 o 1 5 4 8183.33 7864.82 75.84 o 2 5 4 6514.83 6627.73 52.18 o 3 5 4 1100.43 1082.23 21.72 o 4 5 4 11.93 21.50 6.58 o 5 5 4 972.97 1011.70 24.23 o -5 6 4 80.82 89.21 17.64 o -4 6 4 20.96 28.74 10.09 o -3 6 4 4099.91 4278.10 50.55 o -2 6 4 116.21 122.65 11.08 o -1 6 4 7866.17 7967.17 59.48 o 0 6 4 102.29 95.63 10.00 o 1 6 4 7855.61 7800.54 64.58 o 2 6 4 117.65 128.44 12.51 o 3 6 4 4084.38 4192.36 59.17 o 4 6 4 31.14 34.84 14.38 o 5 6 4 60.62 67.06 15.78 o 6 6 4 0.01 17.29 13.15 o -6 7 4 1011.81 948.87 48.00 o -5 7 4 245.82 242.34 23.06 o -4 7 4 70.92 69.96 14.12 o -3 7 4 65.67 64.10 13.90 o -2 7 4 4961.96 5104.49 58.89 o -1 7 4 1310.02 1256.77 26.11 o 0 7 4 477.31 461.82 14.51 o 1 7 4 1319.82 1270.71 29.80 o 2 7 4 5204.01 5350.06 80.55 o 3 7 4 64.17 57.06 12.79 o 4 7 4 69.76 65.47 19.84 o 5 7 4 259.62 262.87 29.24 o 6 7 4 1067.04 1069.57 39.19 o 7 7 4 2.99 17.32 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