#------------------------------------------------------------------------------ #$Date: 2022-03-16 04:56:31 +0200 (Wed, 16 Mar 2022) $ #$Revision: 273718 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108933.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_2108933 _cell_angle_alpha 79.545 _cell_angle_beta 85.778 _cell_angle_gamma 75.120 _cell_length_a 8.4777 _cell_length_b 9.2823 _cell_length_c 11.4187 _exptl_crystal_F_000 444.00 _reflns_d_resolution_high 0.7300 _cod_data_source_file aw50642Isup5.hkl _cod_data_source_block 2I _shelx_title ' TRY6 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 128.65 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 1 0 0 1968.70 2051.34 28.32 o 2 0 0 8000.57 8033.62 104.19 o 3 0 0 3972.37 4037.63 53.86 o 4 0 0 4174.23 4366.05 62.11 o 5 0 0 105.84 112.17 4.38 o 6 0 0 641.63 648.62 16.99 o 7 0 0 2330.71 2380.61 60.61 o 8 0 0 1106.84 1123.41 33.72 o 9 0 0 315.90 316.67 17.67 o 10 0 0 1261.85 1210.64 79.15 o 11 0 0 187.48 166.10 15.46 o -10 1 0 3.23 3.05 4.74 o -9 1 0 84.04 92.59 10.32 o -8 1 0 640.89 634.43 22.18 o -7 1 0 2081.73 2078.81 54.11 o -6 1 0 574.51 572.96 16.39 o -5 1 0 3302.57 3225.35 57.17 o -4 1 0 4008.17 4137.85 58.75 o -3 1 0 171.50 189.60 4.34 o -2 1 0 2739.34 2805.63 39.36 o -1 1 0 502.21 507.12 10.78 o 0 1 0 1518.82 1527.62 153.83 o 1 1 0 177.90 204.28 4.65 o 2 1 0 10535.38 10909.13 192.38 o 3 1 0 3331.37 3419.31 49.18 o 4 1 0 1028.64 1030.07 15.85 o 5 1 0 2739.88 2626.64 38.33 o 6 1 0 1826.56 1859.21 37.58 o 7 1 0 47.25 37.04 4.40 o 8 1 0 805.16 795.88 29.92 o 9 1 0 634.36 640.98 27.71 o 10 1 0 128.13 138.35 13.20 o 11 1 0 757.11 764.92 40.83 o -10 2 0 920.53 935.84 39.22 o -9 2 0 429.76 422.34 21.68 o -8 2 0 28.74 31.51 6.10 o -7 2 0 138.57 132.76 9.32 o -6 2 0 2255.51 2314.98 51.62 o -5 2 0 1150.83 1171.72 25.26 o -4 2 0 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