#------------------------------------------------------------------------------ #$Date: 2017-03-15 09:03:47 +0200 (Wed, 15 Mar 2017) $ #$Revision: 194251 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/80/2108034.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_2108034 _cell_angle_alpha 90.000 _cell_angle_beta 95.656 _cell_angle_gamma 90.000 _cell_length_a 10.5098 _cell_length_b 16.2789 _cell_length_c 30.9417 _exptl_crystal_F_000 3056.00 _reflns_d_resolution_high 0.7439 _cod_data_source_file xm50051esup6.hkl _cod_data_source_block 1e _shelx_title ' db139a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 892.11 _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 217728.11 231544.97 4592.58 o 4 0 0 167839.88 152990.86 3845.34 o 6 0 0 55532.35 54127.86 1517.89 o 8 0 0 3383.45 2255.29 128.24 o 10 0 0 34339.80 32718.83 1352.00 o 12 0 0 101.04 -37.23 186.17 o 1 1 0 103740.56 108124.84 1500.10 o 3 1 0 409242.78 418067.78 7559.86 o 5 1 0 21751.94 19613.68 355.40 o 7 1 0 3135.18 4917.96 163.29 o 9 1 0 15825.95 15020.03 405.67 o 11 1 0 1770.90 1598.28 128.01 o 13 1 0 1298.97 1331.24 162.57 o 0 2 0 21129.64 20911.24 553.03 o 2 2 0 86094.24 91027.59 1270.34 o 4 2 0 51.09 196.39 37.12 o 6 2 0 93320.30 92382.72 1690.24 o 8 2 0 843.59 653.88 97.13 o 10 2 0 1795.72 1825.37 145.84 o 12 2 0 1574.77 1873.70 141.24 o 1 3 0 115195.80 128831.77 2277.50 o 3 3 0 118323.02 126092.70 2203.13 o 5 3 0 5166.25 7833.84 184.02 o 7 3 0 11647.63 11422.49 237.29 o 9 3 0 37994.60 36323.62 873.16 o 11 3 0 305.24 665.59 101.32 o 13 3 0 920.88 1313.08 201.79 o 0 4 0 404373.41 416852.19 16802.89 o 2 4 0 38995.62 42223.96 742.44 o 4 4 0 103697.47 104201.77 2232.47 o 6 4 0 10738.03 9494.73 227.53 o 8 4 0 1567.11 3991.19 159.18 o 10 4 0 19685.29 20576.44 917.75 o 12 4 0 2192.33 4130.42 305.01 o 1 5 0 34200.32 36027.21 584.19 o 3 5 0 7197.37 7215.40 215.26 o 5 5 0 40443.28 41485.16 1007.12 o 7 5 0 36.19 1711.24 121.11 o 9 5 0 411.85 2485.44 113.32 o 11 5 0 1459.12 3061.33 182.44 o 13 5 0 178.51 1042.56 152.54 o 0 6 0 34532.98 34798.03 842.58 o 2 6 0 180580.97 185891.14 3667.28 o 4 6 0 2257.86 2042.02 73.92 o 6 6 0 77040.55 74045.57 1669.93 o 8 6 0 1023.70 1491.11 140.47 o 10 6 0 13185.80 12278.58 388.03 o 12 6 0 628.94 728.99 124.24 o 1 7 0 12595.18 14855.09 279.46 o 3 7 0 2802.78 3351.03 169.77 o 5 7 0 6045.59 6074.45 158.97 o 7 7 0 6716.35 6582.22 239.29 o 9 7 0 9210.40 9600.60 253.40 o 11 7 0 112.85 180.80 108.09 o 13 7 0 140.60 196.79 125.89 o 0 8 0 26944.42 24242.76 589.85 o 2 8 0 10156.27 13125.67 465.39 o 4 8 0 41379.66 43668.32 966.24 o 6 8 0 3433.12 3021.00 106.62 o 8 8 0 359.31 1635.82 123.63 o 10 8 0 123.88 547.45 122.42 o 12 8 0 25.37 1793.80 169.71 o 1 9 0 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23196.70 21252.85 985.03 o 2 14 0 25025.32 22273.68 633.68 o 4 14 0 4649.35 4999.70 149.67 o 6 14 0 110.94 414.06 68.87 o 8 14 0 1199.71 1663.73 163.49 o 10 14 0 679.96 344.18 106.27 o 1 15 0 1286.58 1060.12 108.14 o 3 15 0 2.82 121.18 68.35 o 5 15 0 2776.83 2465.66 129.94 o 7 15 0 34.02 571.04 86.40 o 9 15 0 2560.04 2554.50 187.75 o 0 16 0 78639.12 77976.79 3469.60 o 2 16 0 9.47 -83.91 83.91 o 4 16 0 14421.82 14173.69 380.79 o 6 16 0 6903.76 6080.39 200.75 o 8 16 0 0.88 231.32 91.76 o 1 17 0 12338.21 12161.57 432.73 o 3 17 0 3081.23 3710.08 150.34 o 5 17 0 31.66 30.25 79.39 o 7 17 0 2388.75 2041.91 149.88 o 0 18 0 900.49 1016.39 169.75 o 2 18 0 15258.52 15510.25 458.41 o 4 18 0 659.71 1232.33 105.25 o 6 18 0 3933.61 4296.52 253.47 o 1 19 0 10.53 -73.53 104.10 o 3 19 0 158.89 190.88 90.40 o 5 19 0 682.28 1096.03 112.59 o 0 20 0 1505.86 1466.95 229.38 o 2 20 0 30.77 130.41 96.14 o 4 20 0 66.14 19.37 95.99 o 1 21 0 105.16 272.95 105.11 o 3 21 0 436.03 1134.35 195.43 o -13 1 1 914.31 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