#------------------------------------------------------------------------------ #$Date: 2018-01-26 09:51:48 +0200 (Fri, 26 Jan 2018) $ #$Revision: 205694 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/81/2108190.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_2108190 _cell_angle_alpha 90.000 _cell_angle_beta 111.581 _cell_angle_gamma 90.000 _cell_length_a 12.7530 _cell_length_b 7.8356 _cell_length_c 15.3277 _exptl_crystal_F_000 1002.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file lo50141a_betasup3.hkl _cod_data_source_block 1a_beta _shelx_title ' Nitros3 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 336.97 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -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 3 0 0 251.17 335.39 43.44 o 4 0 0 70012.70 59098.05 4639.76 o 5 0 0 12698.52 11801.21 833.35 o 6 0 0 113547.26 116667.42 6480.85 o 7 0 0 3910.44 3623.02 282.14 o 8 0 0 26757.24 25614.27 3426.92 o 9 0 0 1890.75 2225.60 190.73 o 10 0 0 32552.07 35163.32 3267.15 o 11 0 0 16.15 36.35 107.74 o 12 0 0 11813.88 12863.24 1023.29 o 13 0 0 1899.92 1911.80 218.87 o 14 0 0 3541.28 2630.07 284.91 o 1 1 0 172.47 172.86 24.19 o 2 1 0 16.65 49.38 18.52 o 3 1 0 10110.26 9127.70 505.55 o 4 1 0 2431.41 2079.81 129.14 o 5 1 0 5239.80 4764.60 222.59 o 6 1 0 4651.95 4563.43 248.27 o 7 1 0 0.14 22.31 28.33 o 8 1 0 5396.22 5309.88 259.40 o 9 1 0 3666.84 3635.34 166.92 o 10 1 0 150.88 157.96 40.49 o 11 1 0 1720.29 1841.38 100.32 o 12 1 0 24.76 117.93 55.17 o 13 1 0 2.79 3.67 89.04 o 14 1 0 443.24 460.80 82.05 o 0 2 0 50732.70 43462.21 3441.47 o 1 2 0 550.14 535.64 43.06 o 2 2 0 13228.34 11691.22 976.96 o 3 2 0 24760.10 23370.94 1575.22 o 4 2 0 44902.40 43678.50 2352.71 o 5 2 0 258.49 276.24 31.67 o 6 2 0 42419.52 44583.05 1972.89 o 7 2 0 17.05 29.81 37.30 o 8 2 0 10945.38 11462.64 521.91 o 9 2 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