#------------------------------------------------------------------------------ #$Date: 2020-11-26 07:09:14 +0200 (Thu, 26 Nov 2020) $ #$Revision: 259256 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/22/2022285.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_2022285 _cell_angle_alpha 90.000 _cell_angle_beta 107.996 _cell_angle_gamma 90.000 _cell_length_a 13.6842 _cell_length_b 8.5302 _cell_length_c 8.9518 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.6938 _cod_data_source_file qf3046Isup2.hkl _cod_data_source_block I _shelx_title ' p21c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 370.23 _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 2 0 0 13590.19 12992.90 258.35 o 3 0 0 41651.21 44197.19 816.17 o 4 0 0 137070.25 128091.05 2284.81 o 5 0 0 33341.86 36070.72 496.76 o 6 0 0 265.00 305.65 65.49 o 7 0 0 232.93 278.86 42.93 o 8 0 0 10767.25 12837.35 1176.54 o 9 0 0 3082.13 3675.56 295.88 o 10 0 0 1549.90 1918.88 191.47 o 11 0 0 1295.03 1702.88 202.25 o 12 0 0 1183.08 1598.89 204.44 o 13 0 0 1404.76 1871.10 222.01 o 14 0 0 26.97 58.30 58.30 o 15 0 0 23.81 32.74 63.89 o 16 0 0 555.63 803.40 104.22 o 1 1 0 173.78 217.82 8.44 o 2 1 0 2787.80 2792.64 52.23 o 3 1 0 43662.39 45074.75 465.48 o 4 1 0 21775.53 22957.85 289.40 o 5 1 0 6059.80 5938.15 127.29 o 6 1 0 4603.72 5002.25 357.78 o 7 1 0 18896.14 18522.38 388.32 o 8 1 0 6337.65 6445.60 153.17 o 9 1 0 163.02 269.48 25.02 o 10 1 0 47.53 53.21 15.72 o 11 1 0 505.44 679.08 47.90 o 12 1 0 24.74 63.76 11.84 o 13 1 0 438.66 391.12 48.13 o 14 1 0 647.54 782.18 42.69 o 15 1 0 51.40 122.97 42.57 o 16 1 0 16.30 35.60 32.98 o 0 2 0 29573.85 23191.49 479.96 o 1 2 0 303.25 394.09 27.44 o 2 2 0 12024.77 12236.53 115.26 o 3 2 0 2351.21 2380.75 34.01 o 4 2 0 18288.32 19140.84 259.43 o 5 2 0 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1 563.44 706.71 29.15 o -13 1 1 5569.46 6147.65 169.33 o -12 1 1 3425.30 3764.07 93.08 o -11 1 1 70.75 88.83 18.81 o -10 1 1 3097.06 2720.26 97.43 o -9 1 1 26978.68 27260.66 1523.94 o -8 1 1 26015.75 26397.88 557.83 o -7 1 1 2507.26 3127.34 117.39 o -6 1 1 3544.86 3509.47 117.00 o -5 1 1 65382.69 63541.40 1159.97 o -4 1 1 77115.26 74950.27 1339.66 o -3 1 1 2275.06 2247.42 32.89 o -2 1 1 4307.27 4704.58 109.41 o -1 1 1 34727.89 37138.96 391.76 o 0 1 1 42752.94 44295.78 735.76 o 1 1 1 11336.32 11803.88 128.69 o 2 1 1 5210.58 6180.91 100.60 o 3 1 1 16276.32 16575.24 386.67 o 4 1 1 27185.21 27934.13 325.84 o 5 1 1 3085.13 2764.48 51.34 o 6 1 1 1987.70 1938.06 93.85 o 7 1 1 6317.18 6886.70 358.41 o 8 1 1 19973.40 23130.09 1600.25 o 9 1 1 2844.92 3355.82 278.44 o 10 1 1 55.94 84.05 19.93 o 11 1 1 2358.88 2570.26 80.78 o 12 1 1 6306.95 7016.72 138.55 o 13 1 1 2074.98 2488.00 86.74 o 14 1 1 70.59 100.94 38.91 o 15 1 1 300.72 363.15 53.92 o -16 2 1 415.37 651.36 81.86 o -15 2 1 62.49 97.76 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