#------------------------------------------------------------------------------ #$Date: 2017-07-25 13:29:16 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199266 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/66/1546672.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_1546672 _cell_angle_alpha 90.000 _cell_angle_beta 93.303 _cell_angle_gamma 90.000 _cell_length_a 3.8872 _cell_length_b 6.8386 _cell_length_c 13.6279 _exptl_crystal_F_000 160.00 _reflns_d_resolution_high 0.7796 _cod_data_source_file sj4126Isup2.hkl _cod_data_source_block I _shelx_title ' VK001_0m_a.res in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 55.56 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -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 0 -8 0 28.69 27.32 1.24 o 1 -8 0 1.35 2.14 0.34 o 1 -7 0 17.65 18.96 0.62 o 2 -7 0 10.02 9.74 0.68 o 3 -7 0 10.82 11.66 1.09 o 0 -6 0 696.89 712.29 5.66 o 1 -6 0 99.29 102.00 0.75 o 2 -6 0 8.37 8.16 0.31 o 3 -6 0 7.90 7.98 0.64 o 1 -5 0 51.06 49.87 0.43 o 2 -5 0 349.46 340.85 2.54 o 3 -5 0 0.30 0.47 0.37 o 4 -5 0 3.01 4.07 0.78 o 0 -4 0 3.75 3.80 0.10 o 1 -4 0 43.23 46.80 0.31 o 2 -4 0 20.73 21.08 0.26 o 3 -4 0 12.05 13.77 0.69 o 4 -4 0 11.98 13.63 0.77 o 1 -3 0 121.42 125.42 0.55 o 2 -3 0 12.62 12.79 0.17 o 3 -3 0 5.83 5.54 0.48 o 4 -3 0 0.50 0.74 0.38 o 0 -2 0 376.47 419.09 2.05 o 1 -2 0 145.49 152.45 0.72 o 2 -2 0 17.25 17.06 0.17 o 3 -2 0 4.84 4.16 0.30 o 4 -2 0 26.37 28.19 1.21 o 1 -1 0 361.44 383.12 1.68 o 2 -1 0 321.91 345.99 1.65 o 3 -1 0 68.89 70.35 0.65 o 4 -1 0 3.08 4.07 0.41 o 1 0 0 302.56 287.60 2.23 o 2 0 0 14.16 15.42 0.15 o 3 0 0 37.37 36.67 0.42 o 4 0 0 87.77 91.32 1.65 o 1 1 0 361.24 382.98 1.81 o 2 1 0 322.19 348.24 1.51 o 3 1 0 68.93 70.36 0.73 o 4 1 0 3.10 4.04 0.29 o 0 2 0 376.72 419.07 2.08 o 1 2 0 145.66 151.43 0.61 o 2 2 0 17.32 17.15 0.14 o 3 2 0 4.86 4.19 0.15 o 4 2 0 26.35 28.42 0.76 o 1 3 0 121.30 124.19 0.57 o 2 3 0 12.63 12.99 0.14 o 3 3 0 5.85 6.01 0.28 o 4 3 0 0.50 0.40 0.28 o 0 4 0 3.76 3.74 0.12 o 1 4 0 43.25 46.47 0.29 o 2 4 0 20.70 20.28 0.28 o 3 4 0 12.07 12.20 0.40 o 4 4 0 12.00 11.76 0.63 o 1 5 0 51.07 51.72 0.51 o 2 5 0 349.43 339.04 2.82 o 3 5 0 0.30 0.62 0.20 o 4 5 0 3.00 2.89 0.43 o 0 6 0 697.26 717.60 8.60 o 1 6 0 99.30 101.68 1.41 o 2 6 0 8.36 7.91 0.38 o 3 6 0 7.91 7.29 0.44 o 1 7 0 17.62 18.42 1.07 o 2 7 0 9.97 10.49 0.65 o 0 8 0 28.82 29.81 1.43 o 1 8 0 1.36 2.70 0.45 o 2 8 0 0.32 0.34 0.53 o -1 -8 1 22.81 22.83 0.81 o 0 -8 1 3.80 3.75 0.44 o 1 -8 1 1.32 1.61 0.31 o -3 -7 1 2.55 1.68 0.75 o -2 -7 1 27.98 28.63 0.61 o -1 -7 1 109.03 109.85 1.50 o 0 -7 1 110.08 110.98 1.01 o 1 -7 1 9.28 9.36 0.40 o 2 -7 1 14.66 15.52 0.58 o -3 -6 1 35.49 33.94 1.91 o -2 -6 1 18.66 18.33 0.43 o -1 -6 1 109.25 109.24 0.84 o 0 -6 1 5.03 4.74 0.15 o 1 -6 1 272.22 271.06 1.65 o 2 -6 1 10.38 10.87 0.61 o 3 -6 1 10.87 10.93 0.69 o -4 -5 1 1.73 1.99 0.53 o -3 -5 1 36.19 35.51 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5 3 15.10 14.36 0.42 o -1 5 3 7.79 7.77 0.23 o 0 5 3 37.47 38.94 0.38 o 1 5 3 56.85 56.28 0.49 o 2 5 3 0.22 0.26 0.17 o 3 5 3 1.85 2.60 0.42 o -2 6 3 8.62 8.53 0.59 o -1 6 3 11.45 11.32 0.50 o 0 6 3 2.47 2.32 0.27 o 1 6 3 20.99 22.20 0.53 o 2 6 3 4.18 4.01 0.29 o 3 6 3 17.51 16.83 0.70 o -2 7 3 15.60 15.24 1.16 o -1 7 3 27.69 28.09 0.94 o 0 7 3 62.18 61.84 1.33 o 1 7 3 5.24 4.08 0.58 o 2 7 3 13.25 14.03 0.58 o -1 8 3 91.87 91.61 1.80 o 0 8 3 9.93 10.90 0.73 o 1 8 3 9.90 11.31 0.73 o -1 -8 4 14.14 14.17 0.77 o 0 -8 4 3.20 3.49 0.30 o 1 -8 4 14.59 15.26 0.81 o -2 -7 4 10.34 11.58 1.00 o -1 -7 4 4.32 5.15 0.50 o 0 -7 4 10.87 9.96 0.37 o 1 -7 4 11.04 10.30 0.36 o 2 -7 4 37.12 38.01 1.17 o -3 -6 4 11.19 12.53 0.78 o -2 -6 4 8.83 9.76 0.36 o -1 -6 4 0.47 0.46 0.13 o 0 -6 4 7.68 7.13 0.22 o 1 -6 4 11.77 13.14 0.34 o 2 -6 4 14.54 14.97 0.62 o 3 -6 4 32.40 30.48 1.09 o -3 -5 4 3.52 3.32 0.65 o -2 -5 4 1.78 2.11 0.14 o -1 -5 4 5.93 6.28 0.19 o 0 -5 4 58.05 59.83 0.42 o 1 -5 4 0.93 0.83 0.10 o 2 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