#------------------------------------------------------------------------------ #$Date: 2019-03-21 05:38:43 +0200 (Thu, 21 Mar 2019) $ #$Revision: 214249 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/15/2021544.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_2021544 _cell_angle_alpha 90.000 _cell_angle_beta 96.664 _cell_angle_gamma 90.000 _cell_length_a 10.5699 _cell_length_b 21.2378 _cell_length_c 11.0639 _exptl_crystal_F_000 1336.00 _reflns_d_resolution_high 0.8394 _cod_data_source_file qp3023nw2070_0msup3.hkl _cod_data_source_block nw2070_0m _shelx_title ' nw2070_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 335.87 _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 2635.01 2887.86 53.79 o 4 0 0 29884.94 28237.91 427.62 o 6 0 0 17710.72 16797.83 267.82 o 8 0 0 13457.82 13216.46 239.97 o 10 0 0 4572.05 4370.10 128.74 o 12 0 0 1732.50 1651.32 86.82 o 1 1 0 112808.17 103152.70 1790.24 o 2 1 0 2.77 28.94 19.56 o 3 1 0 24775.14 24387.20 237.58 o 4 1 0 775.64 798.24 23.27 o 5 1 0 31735.69 31170.81 311.68 o 6 1 0 3629.93 3817.45 66.07 o 7 1 0 8254.10 8013.79 113.58 o 8 1 0 870.39 889.30 39.56 o 9 1 0 6019.59 5973.66 103.89 o 10 1 0 114.41 95.52 20.92 o 11 1 0 3432.29 3432.58 76.01 o 12 1 0 146.37 196.68 26.10 o 1 2 0 2164.61 2359.81 32.82 o 2 2 0 12270.19 12452.93 146.19 o 3 2 0 512.07 447.98 16.17 o 4 2 0 8710.62 8320.55 99.86 o 5 2 0 15550.74 16623.10 181.61 o 6 2 0 2769.85 2632.75 80.43 o 7 2 0 1815.09 1831.87 47.61 o 8 2 0 4271.17 4180.93 79.35 o 9 2 0 1489.44 1497.54 49.11 o 10 2 0 2146.38 2058.34 54.43 o 11 2 0 1065.77 1184.58 56.87 o 12 2 0 730.62 804.07 58.77 o 1 3 0 789.64 777.12 31.05 o 2 3 0 32435.16 32689.81 357.40 o 3 3 0 2747.47 2970.51 54.48 o 4 3 0 6610.90 6591.11 98.65 o 5 3 0 7.80 29.06 9.23 o 6 3 0 6976.23 7263.37 107.57 o 7 3 0 875.49 830.39 34.24 o 8 3 0 2123.43 1950.55 52.48 o 9 3 0 243.42 237.52 22.61 o 10 3 0 3049.41 3251.88 78.24 o 11 3 0 408.74 414.70 41.84 o 12 3 0 2051.81 2217.92 73.18 o 0 4 0 30338.53 31737.50 413.23 o 1 4 0 939.28 1134.67 23.15 o 2 4 0 53.95 69.89 12.52 o 3 4 0 483.73 446.80 19.77 o 4 4 0 5147.99 5171.61 83.56 o 5 4 0 5398.08 5640.73 94.97 o 6 4 0 8502.04 8938.88 137.77 o 7 4 0 4052.67 4106.88 87.27 o 8 4 0 747.88 695.29 37.45 o 9 4 0 1354.34 1372.24 66.54 o 10 4 0 586.27 600.09 46.12 o 11 4 0 1798.46 2082.96 76.70 o 12 4 0 115.01 78.37 28.29 o 1 5 0 62470.89 62511.21 817.52 o 2 5 0 7131.96 7773.83 100.29 o 3 5 0 13773.75 13687.09 169.62 o 4 5 0 2741.57 2888.51 50.22 o 5 5 0 13344.48 12616.06 149.87 o 6 5 0 472.91 486.20 28.78 o 7 5 0 11257.50 10921.22 145.95 o 8 5 0 82.16 75.52 21.32 o 9 5 0 7505.78 7201.05 157.50 o 10 5 0 1533.44 1523.53 63.77 o 11 5 0 1275.52 1328.19 66.58 o 12 5 0 602.20 589.96 51.15 o 0 6 0 38948.31 39377.14 721.45 o 1 6 0 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