#------------------------------------------------------------------------------ #$Date: 2018-04-30 20:04:58 +0300 (Mon, 30 Apr 2018) $ #$Revision: 207577 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/93/1549346.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_1549346 _cell_angle_alpha 98.481 _cell_angle_beta 96.412 _cell_angle_gamma 106.772 _cell_length_a 8.8546 _cell_length_b 8.9841 _cell_length_c 9.5523 _exptl_crystal_F_000 292.00 _reflns_d_resolution_high 0.8090 _cod_data_source_file hb4224Isup2.hkl _cod_data_source_block I _shelx_title ' JTM904_0m_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 114.14 _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 78.67 68.23 2.06 o 2 0 0 2361.56 2252.61 105.24 o 3 0 0 675.43 633.14 21.22 o 4 0 0 6.48 9.68 0.70 o 5 0 0 87.88 85.49 3.23 o 6 0 0 3.59 2.77 0.47 o 7 0 0 377.31 385.03 6.80 o 8 0 0 71.87 79.60 1.50 o 9 0 0 57.29 59.03 1.32 o 10 0 0 7.16 6.73 0.46 o -10 1 0 2.93 2.73 0.41 o -9 1 0 110.88 111.52 2.19 o -8 1 0 129.36 138.64 2.37 o -7 1 0 285.15 297.91 5.32 o -6 1 0 1.79 1.24 0.34 o -5 1 0 8.75 9.67 0.98 o -4 1 0 271.82 276.72 9.41 o -3 1 0 203.55 187.92 4.60 o -2 1 0 81.82 84.49 2.59 o -1 1 0 1855.87 1623.20 47.81 o 0 1 0 81.16 77.13 2.06 o 3 1 0 692.70 686.87 19.86 o 5 1 0 1.40 1.57 0.69 o 6 1 0 18.51 17.51 0.84 o 7 1 0 372.87 384.07 5.92 o 8 1 0 132.69 141.49 2.82 o 9 1 0 126.86 122.74 2.89 o -10 2 0 97.84 98.94 2.24 o -9 2 0 14.08 15.68 1.01 o -8 2 0 68.70 65.81 1.55 o -7 2 0 50.91 51.87 2.89 o -6 2 0 0.14 1.45 0.31 o -5 2 0 60.02 62.44 2.58 o -4 2 0 546.04 538.06 11.33 o -3 2 0 322.29 330.05 9.61 o -2 2 0 229.28 192.00 6.72 o -1 2 0 155.87 136.35 2.91 o 0 2 0 965.21 876.15 21.94 o 5 2 0 45.99 37.85 1.05 o 6 2 0 41.21 39.74 1.09 o 7 2 0 35.17 46.09 1.51 o 8 2 0 36.20 34.99 1.18 o 9 2 0 70.41 66.87 1.41 o -10 3 0 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22.21 0.91 o -2 3 9 0.92 2.13 0.41 o -1 3 9 15.45 17.30 0.68 o 0 3 9 1.84 2.90 0.43 o 1 3 9 17.93 17.52 0.67 o 2 3 9 39.34 41.30 1.13 o 3 3 9 24.66 26.75 0.97 o -6 4 9 10.63 10.24 0.49 o -5 4 9 17.72 21.99 0.72 o -4 4 9 2.78 1.40 0.43 o -3 4 9 15.42 13.31 0.75 o -2 4 9 1.86 2.90 0.48 o -1 4 9 1.91 1.96 0.38 o 0 4 9 0.49 1.32 0.28 o 1 4 9 0.30 0.51 0.20 o -4 5 9 0.42 -0.11 0.32 o -3 5 9 51.27 47.29 1.61 o -2 5 9 17.15 13.85 0.75 o -1 5 9 9.70 4.94 0.54 o 0 5 9 3.14 3.54 0.54 o 0 -5 10 2.49 3.11 0.64 o 1 -5 10 65.67 66.74 2.26 o 2 -5 10 28.56 26.64 1.07 o 3 -5 10 0.13 -0.21 0.43 o 4 -5 10 4.78 5.47 0.54 o -3 -4 10 48.69 46.85 1.72 o -2 -4 10 48.54 43.30 1.50 o -1 -4 10 41.01 41.57 1.50 o 0 -4 10 83.62 89.98 2.90 o 1 -4 10 83.30 84.82 2.80 o 2 -4 10 7.04 5.15 0.54 o 3 -4 10 76.35 72.13 1.78 o -4 -3 10 13.57 15.14 0.75 o -3 -3 10 32.84 29.88 0.90 o -2 -3 10 18.16 18.47 0.86 o -1 -3 10 15.34 14.06 0.86 o 0 -3 10 79.01 80.51 2.69 o 1 -3 10 0.04 -0.11 0.32 o 2 -3 10 0.42 0.21 0.30 o 3 -3 10 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