#------------------------------------------------------------------------------ #$Date: 2018-11-23 05:59:36 +0200 (Fri, 23 Nov 2018) $ #$Revision: 212142 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/27/2242758.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_2242758 _cell_angle_alpha 90.000 _cell_angle_beta 101.704 _cell_angle_gamma 90.000 _cell_length_a 3.7910 _cell_length_b 18.0092 _cell_length_c 9.0069 _exptl_crystal_F_000 280.00 _reflns_d_resolution_high 0.7993 _cod_data_source_file lh5886Isup2.hkl _cod_data_source_block I _shelx_title ' JTM920_0ma_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 73.64 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 1 0 0 5422.96 6608.15 402.17 o 2 0 0 7.62 11.30 0.93 o 3 0 0 2.32 4.56 0.67 o 4 0 0 82.19 78.06 2.82 o 1 1 0 1487.17 1439.26 88.31 o 2 1 0 15.73 20.07 0.83 o 3 1 0 0.19 0.03 0.17 o 4 1 0 57.51 50.98 1.33 o 0 2 0 24.04 24.00 1.03 o 1 2 0 100.37 99.98 4.22 o 2 2 0 20.63 17.04 1.63 o 3 2 0 0.22 0.34 0.18 o 4 2 0 8.55 8.14 0.31 o 1 3 0 301.86 290.62 12.26 o 2 3 0 17.78 18.19 2.77 o 3 3 0 78.50 78.67 2.22 o 4 3 0 19.24 17.86 0.57 o 0 4 0 46.30 46.26 2.81 o 1 4 0 513.08 474.08 33.06 o 2 4 0 7.29 6.03 0.44 o 3 4 0 108.56 117.99 3.45 o 4 4 0 0.00 -0.03 0.10 o 1 5 0 26.81 35.81 2.00 o 2 5 0 361.55 401.19 25.20 o 3 5 0 86.19 87.52 4.42 o 4 5 0 1.39 1.86 0.27 o 0 6 0 94.80 90.94 3.95 o 1 6 0 216.64 195.00 31.69 o 2 6 0 221.95 204.34 7.79 o 3 6 0 18.13 19.86 0.79 o 4 6 0 0.11 0.03 0.11 o 1 7 0 12.37 12.14 1.57 o 2 7 0 9.62 11.78 0.51 o 3 7 0 0.40 0.98 0.44 o 4 7 0 0.01 0.20 0.10 o 0 8 0 142.42 166.75 7.21 o 1 8 0 91.47 88.83 6.37 o 2 8 0 60.22 55.76 2.00 o 3 8 0 0.33 0.68 0.31 o 4 8 0 0.75 0.41 0.16 o 1 9 0 74.86 58.10 11.49 o 2 9 0 19.89 18.97 0.59 o 3 9 0 32.48 34.79 1.42 o 4 9 0 14.65 14.17 0.46 o 0 10 0 3140.46 3363.77 144.78 o 1 10 0 399.45 398.36 9.18 o 2 10 0 11.60 12.40 0.54 o 3 10 0 11.87 14.45 0.48 o 4 10 0 11.04 10.87 0.42 o 1 11 0 23.84 23.12 0.67 o 2 11 0 305.54 321.74 8.07 o 3 11 0 104.81 119.15 4.70 o 4 11 0 1.54 0.98 0.21 o 0 12 0 254.25 270.90 8.30 o 1 12 0 28.05 29.69 0.77 o 2 12 0 54.79 56.26 2.48 o 3 12 0 42.74 44.56 1.52 o 1 13 0 28.97 31.78 0.82 o 2 13 0 0.25 0.32 0.14 o 3 13 0 45.19 47.29 1.42 o 0 14 0 109.77 101.06 4.57 o 1 14 0 197.75 203.06 4.74 o 2 14 0 0.13 0.44 0.13 o 3 14 0 48.62 54.12 1.54 o 1 15 0 95.88 93.86 2.42 o 2 15 0 171.04 192.64 6.37 o 3 15 0 75.65 76.28 2.25 o 0 16 0 528.07 507.61 17.95 o 1 16 0 108.36 112.78 2.89 o 2 16 0 15.45 18.10 0.88 o 3 16 0 11.19 11.46 0.39 o 1 17 0 20.77 23.47 0.68 o 2 17 0 1.37 1.24 0.17 o 3 17 0 6.42 6.19 0.33 o 0 18 0 18.65 16.26 0.72 o 1 18 0 2.53 0.94 0.27 o 2 18 0 3.65 4.65 0.59 o 1 19 0 1.13 0.65 0.16 o 2 19 0 0.92 0.65 0.22 o 0 20 0 23.54 19.99 0.80 o 1 20 0 0.32 0.24 0.09 o 2 20 0 24.37 21.98 1.15 o 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18 2 12.20 13.03 0.70 o 2 18 2 0.22 0.20 0.13 o -2 19 2 2.78 2.79 0.20 o -1 19 2 4.11 3.56 0.24 o 0 19 2 0.06 -0.06 0.09 o 1 19 2 0.24 0.10 0.11 o 2 19 2 16.04 14.32 0.97 o -2 20 2 0.24 0.26 0.09 o -1 20 2 19.74 16.70 0.58 o 0 20 2 2.06 1.49 0.23 o 1 20 2 39.19 39.10 1.63 o -1 21 2 0.04 0.13 0.09 o 0 21 2 20.72 22.21 0.87 o 1 21 2 70.39 77.98 2.79 o 0 22 2 3.50 2.92 0.35 o -4 1 3 2.09 1.23 0.22 o -3 1 3 33.21 33.08 1.12 o -2 1 3 161.62 156.05 5.53 o -1 1 3 221.19 200.07 12.20 o 0 1 3 400.75 334.35 16.43 o 1 1 3 311.51 322.84 8.05 o 2 1 3 188.74 189.58 7.40 o 3 1 3 59.53 60.33 2.72 o 4 1 3 11.28 11.45 0.57 o -4 2 3 8.95 9.01 0.44 o -3 2 3 1.17 1.35 0.21 o -2 2 3 1766.48 1873.89 65.85 o -1 2 3 880.53 698.95 33.53 o 0 2 3 4.23 8.02 0.51 o 1 2 3 286.72 292.66 14.13 o 2 2 3 10.66 11.14 1.33 o 3 2 3 42.74 44.13 2.88 o 4 2 3 0.71 0.80 0.23 o -4 3 3 84.98 77.62 4.12 o -3 3 3 0.47 0.84 0.22 o -2 3 3 95.34 104.59 3.75 o -1 3 3 46.02 41.87 1.31 o 0 3 3 1341.79 1316.59 96.70 o 1 3 3 583.45 620.39 43.58 o 2 3 3 126.27 133.58 5.55 o 3 3 3 282.08 304.09 17.23 o 4 3 3 26.51 26.75 2.13 o -4 4 3 37.44 32.88 2.01 o -3 4 3 0.06 0.86 0.83 o -2 4 3 49.43 47.25 2.81 o -1 4 3 153.84 118.98 5.64 o 0 4 3 463.95 407.21 25.72 o 1 4 3 1138.23 1037.24 112.93 o 2 4 3 11.65 14.10 1.31 o 3 4 3 0.00 0.83 0.54 o 4 4 3 2.81 3.19 0.24 o -4 5 3 12.98 13.76 0.61 o -3 5 3 31.57 31.94 1.19 o -2 5 3 2.09 1.07 0.23 o -1 5 3 0.07 0.41 0.13 o 0 5 3 138.35 135.64 6.47 o 1 5 3 71.94 79.43 7.64 o 2 5 3 27.16 25.66 1.62 o 3 5 3 114.25 120.54 4.32 o 4 5 3 21.53 22.42 1.01 o -4 6 3 1.12 1.46 0.34 o -3 6 3 7.01 7.18 0.62 o -2 6 3 46.74 45.53 1.35 o -1 6 3 69.92 66.71 2.69 o 0 6 3 46.45 46.17 2.63 o 1 6 3 17.15 20.67 3.27 o 2 6 3 2.92 1.92 0.25 o 3 6 3 0.46 1.57 0.56 o 4 6 3 0.06 0.78 0.31 o -4 7 3 30.35 29.17 1.13 o -3 7 3 22.02 23.22 0.76 o -2 7 3 9.10 7.58 0.40 o -1 7 3 0.16 0.16 0.18 o 0 7 3 8.08 8.08 0.32 o 1 7 3 130.46 130.73 13.16 o 2 7 3 45.05 40.95 2.65 o 3 7 3 240.96 263.43 10.29 o -4 8 3 1.60 1.48 0.29 o -3 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