#------------------------------------------------------------------------------ #$Date: 2019-03-21 05:38:43 +0200 (Thu, 21 Mar 2019) $ #$Revision: 214249 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/15/2021546.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_2021546 _cell_angle_alpha 90.000 _cell_angle_beta 96.748 _cell_angle_gamma 90.000 _cell_length_a 24.9499 _cell_length_b 10.1942 _cell_length_c 20.1451 _exptl_crystal_F_000 2664.00 _reflns_d_resolution_high 0.8393 _cod_data_source_file qp3023nw2186_0msup8.hkl _cod_data_source_block nw2186_0m _shelx_title ' nw2186_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 564.10 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 4 0 0 115668.97 124598.95 4604.72 o 6 0 0 141992.27 150229.16 8661.39 o 8 0 0 17452.88 18825.26 625.45 o 10 0 0 123819.73 120474.81 3363.17 o 12 0 0 37887.07 39314.06 1226.20 o 14 0 0 65009.34 65279.19 1952.89 o 16 0 0 86395.56 87002.58 2571.97 o 18 0 0 2272.66 2234.32 303.79 o 20 0 0 58066.67 59697.47 2632.73 o 22 0 0 24602.59 26055.86 1434.17 o 24 0 0 10581.84 9865.07 824.65 o 26 0 0 41447.55 45995.99 2299.80 o 28 0 0 1555.60 1833.69 537.82 o 3 1 0 181219.08 191177.22 4158.42 o 5 1 0 45046.92 47675.11 1099.43 o 7 1 0 14367.12 12993.82 377.22 o 9 1 0 33083.87 33241.23 819.68 o 11 1 0 18645.71 19999.85 583.53 o 13 1 0 39984.05 41200.23 1040.53 o 15 1 0 6594.80 6792.58 293.50 o 17 1 0 35748.34 36753.43 885.33 o 19 1 0 23868.09 24287.29 774.22 o 21 1 0 86.96 56.58 183.24 o 23 1 0 28735.38 29595.65 1124.54 o 25 1 0 150.91 -0.54 239.85 o 27 1 0 6337.06 6093.78 559.35 o 29 1 0 9790.53 9789.88 732.45 o 2 2 0 10483.90 5746.94 307.32 o 4 2 0 113625.96 123894.12 5259.38 o 6 2 0 44.19 69.85 84.19 o 8 2 0 9051.77 8920.22 314.48 o 10 2 0 1670.06 2071.86 144.63 o 12 2 0 6768.23 6923.98 262.62 o 14 2 0 235.84 296.94 121.21 o 16 2 0 58.69 8.13 127.30 o 18 2 0 967.85 750.23 200.91 o 20 2 0 112.34 -152.34 162.25 o 22 2 0 448.43 277.52 147.86 o 24 2 0 782.03 238.52 414.89 o 26 2 0 3772.10 3330.98 421.00 o 28 2 0 8.19 148.84 272.57 o 1 3 0 23209.41 22233.51 831.51 o 3 3 0 4018.31 2828.19 365.22 o 5 3 0 27778.69 29167.56 751.84 o 7 3 0 108971.68 108545.02 2477.55 o 9 3 0 49342.59 49066.70 1044.83 o 11 3 0 1541.45 1839.84 196.95 o 13 3 0 61611.13 60533.08 1535.53 o 15 3 0 15665.41 15405.80 573.15 o 17 3 0 20435.50 19554.78 668.17 o 19 3 0 30669.00 29755.74 921.97 o 21 3 0 1678.13 1577.15 269.38 o 23 3 0 12698.50 12406.20 587.22 o 25 3 0 5506.58 5674.36 463.90 o 27 3 0 10365.87 10309.58 1075.63 o 0 4 0 173114.30 109893.55 4225.69 o 2 4 0 42211.46 42979.39 1100.97 o 4 4 0 84049.30 82525.38 1917.29 o 6 4 0 84589.20 81574.94 3493.60 o 8 4 0 37688.89 39851.10 865.30 o 10 4 0 205634.17 210086.50 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56.33 -297.99 198.66 o 20 6 0 4930.98 4588.05 416.89 o 22 6 0 18.64 423.81 363.67 o 24 6 0 767.49 886.38 434.86 o 1 7 0 28704.74 28691.54 1330.75 o 3 7 0 62887.48 62381.03 1637.32 o 5 7 0 1740.58 1906.91 431.85 o 7 7 0 17970.69 17296.10 640.08 o 9 7 0 13596.30 13662.05 560.45 o 11 7 0 72.49 -19.17 198.42 o 13 7 0 38610.66 39071.42 1165.16 o 15 7 0 34.69 297.48 230.71 o 17 7 0 24766.89 24913.18 883.55 o 19 7 0 23951.92 23553.81 1152.98 o 21 7 0 226.04 969.40 399.72 o 23 7 0 10245.33 10767.17 952.70 o 0 8 0 60369.73 65805.50 2130.77 o 2 8 0 11724.26 11754.88 588.00 o 4 8 0 20741.28 19697.47 1423.93 o 6 8 0 17850.10 18955.42 705.65 o 8 8 0 2716.43 2787.53 330.10 o 10 8 0 44123.41 43986.11 1281.20 o 12 8 0 570.17 1398.15 573.42 o 14 8 0 4001.72 4098.95 550.62 o 16 8 0 31482.92 31232.85 1376.67 o 18 8 0 3120.89 2293.00 499.42 o 20 8 0 12286.01 11880.46 978.31 o 22 8 0 13158.20 13752.38 1030.34 o 1 9 0 3963.63 3736.71 316.41 o 3 9 0 10272.09 10770.84 559.11 o 5 9 0 3247.07 3509.81 354.13 o 7 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