#------------------------------------------------------------------------------ #$Date: 2024-10-31 04:58:08 +0200 (Thu, 31 Oct 2024) $ #$Revision: 295686 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/26/2312670.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_2312670 _cell_angle_alpha 93.420 _cell_angle_beta 94.065 _cell_angle_gamma 90.317 _cell_length_a 4.6374 _cell_length_b 11.0096 _cell_length_c 13.0262 _exptl_crystal_F_000 426.00 _reflns_d_resolution_high 0.8287 _cod_data_source_file dg3037Isup2.hkl _cod_data_source_block I _shelx_title ' structure_I' _shelx_refln_list_code 4 _shelx_f_calc_maximum 214.30 _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 0 812.49 765.81 23.88 o 2 0 0 769.73 783.15 36.98 o 3 0 0 2035.54 2101.49 80.46 o 4 0 0 1917.33 1969.49 44.47 o 5 0 0 59.21 47.82 23.81 o -5 1 0 37.16 28.31 8.32 o -4 1 0 387.08 390.60 21.17 o -3 1 0 436.36 413.22 37.16 o -2 1 0 12408.41 11590.70 681.97 o -1 1 0 449.11 468.54 8.11 o 0 1 0 771.72 781.21 6.65 o 1 1 0 236.38 217.05 5.20 o 2 1 0 8400.27 8379.88 174.42 o 3 1 0 1974.01 1955.12 75.80 o 4 1 0 445.88 449.85 21.71 o 5 1 0 1602.31 1819.02 74.54 o -5 2 0 810.22 749.28 59.13 o -4 2 0 485.84 465.66 19.45 o -3 2 0 58.42 62.57 14.93 o -2 2 0 603.64 610.75 17.32 o -1 2 0 148.60 165.40 5.43 o 0 2 0 76.89 88.62 2.60 o 1 2 0 9.32 11.93 6.41 o 2 2 0 5770.27 5823.45 63.87 o 3 2 0 3985.71 3898.52 104.13 o 4 2 0 858.47 864.26 30.73 o 5 2 0 58.59 40.85 9.79 o -5 3 0 191.82 187.29 20.09 o -4 3 0 2086.13 2159.11 52.31 o -3 3 0 1531.81 1624.37 77.07 o -2 3 0 966.17 1056.54 21.85 o -1 3 0 5.35 6.86 2.88 o 0 3 0 11166.43 10416.90 192.60 o 1 3 0 183.77 147.98 5.05 o 2 3 0 38.13 47.98 5.38 o 3 3 0 354.72 321.33 27.23 o 4 3 0 1399.23 1421.84 48.25 o 5 3 0 215.66 212.73 22.95 o -5 4 0 669.72 621.59 109.50 o -4 4 0 302.38 283.83 17.11 o -3 4 0 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