#------------------------------------------------------------------------------ #$Date: 2019-03-21 05:38:43 +0200 (Thu, 21 Mar 2019) $ #$Revision: 214249 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/15/2021545.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_2021545 _cell_angle_alpha 90.000 _cell_angle_beta 96.583 _cell_angle_gamma 90.000 _cell_length_a 10.5716 _cell_length_b 21.2401 _cell_length_c 11.0692 _exptl_crystal_F_000 1340.00 _reflns_d_resolution_high 0.8393 _cod_data_source_file qp3023nw2068_0msup4.hkl _cod_data_source_block nw2068_0m _shelx_title ' nw2068_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 339.42 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 3262.74 3341.76 97.65 o 4 0 0 32283.66 31210.24 778.95 o 6 0 0 19607.84 18902.60 506.43 o 8 0 0 15386.50 15286.04 439.44 o 10 0 0 5434.82 5256.21 214.61 o 12 0 0 2061.14 2058.65 130.58 o 1 1 0 115203.23 98668.34 9971.36 o 2 1 0 3.03 37.47 10.22 o 3 1 0 26757.21 26181.23 459.67 o 4 1 0 807.39 776.50 30.51 o 5 1 0 34487.52 34408.74 611.42 o 6 1 0 3893.78 3911.54 100.36 o 7 1 0 9422.47 9032.04 196.71 o 8 1 0 987.28 943.75 48.53 o 9 1 0 7069.75 6560.50 167.40 o 10 1 0 154.13 184.36 26.36 o 11 1 0 4108.02 3865.14 140.80 o 12 1 0 201.80 336.09 42.82 o 1 2 0 2136.21 2513.32 84.59 o 2 2 0 12964.35 13553.93 198.36 o 5 2 0 15649.02 16673.70 313.13 o 6 2 0 3168.48 2850.44 93.11 o 7 2 0 2031.07 1913.67 66.51 o 8 2 0 4903.95 4803.73 131.15 o 9 2 0 1716.87 1638.43 70.66 o 10 2 0 2623.56 2370.07 100.49 o 11 2 0 1284.05 1268.56 68.23 o 12 2 0 911.01 935.89 59.96 o 1 3 0 899.47 897.86 21.63 o 2 3 0 33073.57 33308.37 662.46 o 3 3 0 2757.21 2973.77 50.45 o 4 3 0 6869.81 6452.61 231.61 o 5 3 0 4.44 -6.60 10.65 o 6 3 0 7076.41 7370.63 131.95 o 7 3 0 963.36 884.60 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