#------------------------------------------------------------------------------ #$Date: 2017-03-15 09:03:47 +0200 (Wed, 15 Mar 2017) $ #$Revision: 194251 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/80/2108035.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_2108035 _cell_angle_alpha 90.000 _cell_angle_beta 96.110 _cell_angle_gamma 90.000 _cell_length_a 10.5544 _cell_length_b 16.4031 _cell_length_c 30.8221 _exptl_crystal_F_000 3096.00 _reflns_d_resolution_high 0.7490 _cod_data_source_file xm50051fsup7.hkl _cod_data_source_block 1f _shelx_title ' db131a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 898.88 _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 193608.39 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279.42 o 8 4 0 1159.36 1304.73 108.84 o 10 4 0 33885.65 32481.97 660.46 o 12 4 0 3502.23 3753.81 224.39 o 1 5 0 87256.62 88064.28 840.83 o 3 5 0 6012.49 5172.37 81.20 o 5 5 0 51332.82 52897.35 510.68 o 7 5 0 2113.99 2190.63 102.95 o 9 5 0 795.44 1035.79 121.85 o 11 5 0 6435.58 7255.41 591.00 o 13 5 0 2103.17 1997.17 285.31 o 0 6 0 24893.79 26725.99 361.70 o 2 6 0 214607.06 212425.33 1675.21 o 4 6 0 418.19 582.94 39.69 o 6 6 0 96874.26 97214.51 875.06 o 8 6 0 801.01 805.03 84.92 o 10 6 0 15292.06 14734.10 321.01 o 12 6 0 1447.45 1514.83 168.12 o 1 7 0 5396.12 6620.50 141.77 o 3 7 0 2491.50 2624.59 88.90 o 5 7 0 7755.42 7034.54 101.77 o 7 7 0 10347.21 10444.99 237.58 o 9 7 0 30021.07 29546.27 502.82 o 11 7 0 472.21 586.54 102.94 o 13 7 0 518.57 472.23 143.86 o 0 8 0 349.15 227.31 96.81 o 2 8 0 873.22 1216.67 38.65 o 4 8 0 21376.37 23504.32 243.69 o 6 8 0 17646.65 18163.61 330.19 o 8 8 0 973.99 1124.37 100.61 o 10 8 0 327.73 497.38 95.38 o 1 9 0 20535.79 20901.39 195.34 o 3 9 0 12554.15 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