#------------------------------------------------------------------------------ #$Date: 2016-12-07 03:55:57 +0200 (Wed, 07 Dec 2016) $ #$Revision: 188983 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/06/2020684.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_2020684 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.7561 _cell_length_b 9.0016 _cell_length_c 12.8869 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.7804 _cod_data_source_file ku31881sup2.hkl _cod_data_source_block 1 _shelx_title ' eb575 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 212.55 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, 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 15491.38 15494.29 205.32 o 4 0 0 16456.74 16499.32 224.26 o 6 0 0 15381.22 15000.04 355.65 o 8 0 0 6235.58 6149.68 133.10 o 10 0 0 2618.49 2535.59 82.33 o 1 1 0 4105.70 4260.15 42.25 o 2 1 0 22.72 12.78 3.08 o 3 1 0 2816.83 2832.94 36.80 o 4 1 0 800.64 784.28 17.08 o 5 1 0 429.48 435.30 13.26 o 6 1 0 3614.97 3591.50 51.95 o 7 1 0 727.73 686.03 19.60 o 8 1 0 3904.96 3938.95 69.32 o 9 1 0 448.53 464.31 26.31 o 10 1 0 2816.28 2775.77 68.17 o 11 1 0 48.61 60.72 13.15 o 0 2 0 25410.58 25145.88 329.53 o 1 2 0 3891.01 4041.13 44.93 o 2 2 0 23655.30 23199.39 218.92 o 3 2 0 189.37 181.00 6.03 o 4 2 0 11774.71 11373.38 123.70 o 5 2 0 15.66 37.48 5.23 o 6 2 0 10343.17 10339.72 138.48 o 7 2 0 1043.91 1026.81 25.58 o 8 2 0 1540.71 1556.74 39.20 o 9 2 0 535.31 573.78 31.48 o 10 2 0 2356.65 2401.61 63.09 o 11 2 0 296.22 273.45 25.40 o 1 3 0 3497.57 3433.71 45.14 o 2 3 0 290.61 308.98 8.60 o 3 3 0 7766.74 7854.19 81.97 o 4 3 0 968.43 918.28 20.27 o 5 3 0 3184.06 2991.01 47.42 o 6 3 0 2329.48 2311.47 40.53 o 7 3 0 1210.55 1225.23 29.16 o 8 3 0 913.48 909.62 26.30 o 9 3 0 1619.65 1623.44 47.13 o 10 3 0 3346.34 3438.82 79.13 o 0 4 0 7149.10 6912.11 102.19 o 1 4 0 900.20 997.68 16.94 o 2 4 0 13013.48 13076.73 129.63 o 3 4 0 145.94 134.61 8.00 o 4 4 0 14434.41 14667.55 147.32 o 5 4 0 1297.77 1248.34 27.05 o 6 4 0 2303.39 2235.64 40.95 o 7 4 0 2204.35 2166.27 42.11 o 8 4 0 1964.39 1978.53 42.56 o 9 4 0 646.01 682.60 37.65 o 10 4 0 948.28 961.76 43.17 o 1 5 0 13221.64 12919.58 129.62 o 2 5 0 282.97 286.92 10.64 o 3 5 0 13295.55 13487.27 137.49 o 4 5 0 437.17 450.31 14.39 o 5 5 0 8536.26 8451.45 104.26 o 6 5 0 52.26 49.69 7.64 o 7 5 0 4282.33 4231.63 66.74 o 8 5 0 1010.91 987.26 32.24 o 9 5 0 2629.86 2673.27 66.89 o 10 5 0 894.17 846.55 56.61 o 0 6 0 1250.94 1279.32 42.35 o 1 6 0 590.49 615.33 14.65 o 2 6 0 2160.10 2132.36 32.64 o 3 6 0 574.11 547.03 15.96 o 4 6 0 697.72 711.76 18.60 o 5 6 0 1326.81 1350.37 30.81 o 6 6 0 5.77 9.06 4.38 o 7 6 0 1652.79 1743.56 51.89 o 8 6 0 797.59 796.27 36.00 o 9 6 0 1066.37 1083.72 36.87 o 1 7 0 11320.12 11101.69 142.93 o 2 7 0 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4234.19 48.20 o 5 0 1 296.99 374.72 10.85 o 6 0 1 2194.89 2082.14 31.15 o 7 0 1 149.03 147.46 12.68 o 8 0 1 3295.20 3372.18 62.28 o 9 0 1 236.44 265.34 19.78 o 10 0 1 2881.92 2922.93 63.31 o 11 0 1 114.48 90.32 17.02 o -11 1 1 122.21 107.22 17.77 o -10 1 1 2442.20 2543.43 62.40 o -9 1 1 172.29 174.77 16.24 o -8 1 1 5522.95 5520.49 88.56 o -7 1 1 388.07 388.76 15.70 o -6 1 1 11772.39 11610.59 130.92 o -5 1 1 136.98 111.69 8.19 o -4 1 1 18631.07 18628.98 191.46 o -3 1 1 1082.13 1108.69 20.86 o -2 1 1 33679.24 32521.07 388.97 o -1 1 1 3977.24 4106.67 46.93 o 0 1 1 21056.90 20203.50 211.79 o 1 1 1 3855.81 3965.54 36.04 o 2 1 1 33546.44 32984.09 274.92 o 3 1 1 1093.13 1091.49 14.59 o 4 1 1 18373.38 18488.15 177.05 o 5 1 1 120.26 101.87 5.17 o 6 1 1 11515.88 11433.68 130.34 o 7 1 1 391.87 386.41 20.52 o 8 1 1 5770.32 5887.68 102.09 o 9 1 1 159.10 185.92 16.73 o 10 1 1 2276.97 2249.01 56.09 o 11 1 1 125.04 102.14 15.77 o -11 2 1 537.48 491.10 37.42 o -10 2 1 1796.43 1853.84 53.12 o -9 2 1 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