#------------------------------------------------------------------------------ #$Date: 2019-11-30 07:35:30 +0200 (Sat, 30 Nov 2019) $ #$Revision: 244828 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/32/2243209.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_2243209 _cell_angle_alpha 90.000 _cell_angle_beta 97.914 _cell_angle_gamma 90.000 _cell_length_a 7.1507 _cell_length_b 8.8177 _cell_length_c 15.4602 _exptl_crystal_F_000 392.00 _reflns_d_resolution_high 0.8197 _cod_data_source_file lh5936Isup2.hkl _cod_data_source_block I _shelx_title ' JTM1186_0m_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 86.79 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 4 0 0 0.02 0.33 0.87 o 6 0 0 90.68 79.39 2.09 o 8 0 0 0.01 -0.05 0.40 o 1 1 0 1907.20 1774.56 34.23 o 2 1 0 407.17 364.88 8.29 o 3 1 0 159.73 174.19 3.68 o 5 1 0 155.39 148.04 3.10 o 6 1 0 133.90 136.60 3.39 o 7 1 0 101.51 108.99 2.11 o 8 1 0 15.24 14.83 0.58 o 0 2 0 67.21 58.00 1.70 o 1 2 0 59.20 43.43 0.97 o 2 2 0 326.70 274.78 5.47 o 3 2 0 55.81 58.45 1.33 o 4 2 0 42.42 39.07 1.09 o 5 2 0 69.10 64.62 1.55 o 6 2 0 3.96 6.10 0.63 o 7 2 0 0.30 0.31 0.41 o 8 2 0 15.60 15.32 0.56 o 1 3 0 325.83 323.79 7.33 o 2 3 0 657.19 660.30 11.46 o 3 3 0 487.55 516.49 9.19 o 4 3 0 15.91 14.81 0.67 o 5 3 0 45.23 54.18 1.25 o 6 3 0 0.28 0.12 0.35 o 7 3 0 9.91 9.88 0.57 o 8 3 0 1.69 2.21 0.48 o 0 4 0 1101.81 1053.53 28.66 o 1 4 0 109.92 118.85 2.88 o 2 4 0 122.44 125.04 2.71 o 3 4 0 486.74 494.91 7.36 o 4 4 0 73.18 69.16 1.33 o 5 4 0 0.00 0.41 0.37 o 6 4 0 55.36 61.11 1.35 o 7 4 0 1.32 1.17 0.30 o 8 4 0 5.87 5.32 0.41 o 1 5 0 16.78 15.51 0.82 o 2 5 0 327.50 333.98 8.80 o 3 5 0 4.23 4.20 0.43 o 4 5 0 480.13 505.34 8.09 o 5 5 0 14.25 12.70 0.50 o 6 5 0 40.90 43.21 1.07 o 7 5 0 4.18 3.31 0.42 o 0 6 0 45.73 43.77 1.41 o 1 6 0 7.91 6.92 0.50 o 2 6 0 291.38 307.55 4.62 o 3 6 0 13.89 15.50 0.55 o 4 6 0 52.77 53.93 1.20 o 5 6 0 19.37 20.48 0.98 o 6 6 0 0.08 0.45 0.30 o 7 6 0 32.18 30.12 1.12 o 1 7 0 186.02 178.62 3.00 o 2 7 0 0.98 1.34 0.26 o 3 7 0 96.57 87.71 1.50 o 4 7 0 5.39 5.73 0.43 o 5 7 0 1.67 2.91 0.33 o 6 7 0 39.43 36.50 1.17 o 0 8 0 125.73 139.50 4.18 o 1 8 0 3.48 5.97 0.50 o 2 8 0 37.34 32.09 0.79 o 3 8 0 11.63 9.95 0.52 o 4 8 0 228.90 221.02 3.99 o 5 8 0 33.33 33.03 0.90 o 1 9 0 3.09 3.15 0.33 o 2 9 0 102.57 104.02 1.99 o 3 9 0 2.04 1.26 0.23 o 4 9 0 67.28 68.07 1.54 o 0 10 0 0.21 -0.17 0.37 o 1 10 0 6.07 6.49 0.59 o 2 10 0 0.96 1.00 0.40 o 3 10 0 58.18 61.23 2.27 o -7 0 1 6.37 5.95 0.90 o -5 0 1 251.60 283.38 11.31 o -3 0 1 4741.26 5282.68 144.03 o -1 0 1 25.92 25.45 0.80 o 1 0 1 7532.21 9661.77 369.75 o 3 0 1 587.85 693.26 19.17 o 5 0 1 6.93 4.26 1.07 o 7 0 1 44.57 48.24 1.72 o -8 1 1 57.93 61.00 1.60 o -7 1 1 2.07 2.08 0.31 o -6 1 1 206.25 200.16 4.75 o -5 1 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114.41 129.96 2.63 o 1 3 1 1250.36 1087.24 24.10 o 2 3 1 22.14 19.76 0.61 o 3 3 1 59.18 58.52 1.58 o 4 3 1 332.70 314.24 5.08 o 5 3 1 148.10 166.36 3.07 o 6 3 1 310.75 308.09 6.17 o 7 3 1 158.12 152.89 3.65 o 8 3 1 15.07 13.55 0.84 o -8 4 1 0.19 0.66 0.37 o -7 4 1 3.05 2.48 0.35 o -6 4 1 21.97 25.14 1.50 o -5 4 1 0.16 0.27 0.24 o -4 4 1 14.81 13.61 0.52 o -3 4 1 31.81 33.81 0.74 o -2 4 1 47.18 48.49 1.43 o -1 4 1 354.08 351.86 6.90 o 0 4 1 692.63 711.46 13.75 o 1 4 1 298.60 280.59 6.42 o 2 4 1 16.96 17.71 0.71 o 3 4 1 1.51 0.84 0.22 o 4 4 1 217.07 228.15 3.80 o 5 4 1 46.41 43.79 0.95 o 6 4 1 2.50 2.07 0.32 o 7 4 1 124.46 114.02 2.80 o -7 5 1 25.78 25.38 0.75 o -6 5 1 54.59 54.53 1.94 o -5 5 1 150.92 164.05 3.09 o -4 5 1 8.92 9.73 0.47 o -3 5 1 215.72 229.74 3.50 o -2 5 1 173.62 165.23 3.75 o -1 5 1 108.33 138.17 6.06 o 0 5 1 87.46 79.14 1.79 o 1 5 1 841.37 886.67 43.49 o 2 5 1 0.05 0.54 0.25 o 3 5 1 199.39 209.27 3.20 o 4 5 1 1.46 1.25 0.23 o 5 5 1 28.19 26.26 0.70 o 6 5 1 6.31 5.56 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136.90 2.57 o 5 8 1 11.66 10.68 0.50 o -4 9 1 48.70 43.98 0.94 o -3 9 1 3.86 4.34 0.36 o -2 9 1 4.95 5.06 0.42 o -1 9 1 4.89 4.73 0.44 o 0 9 1 14.39 10.79 0.82 o 1 9 1 5.28 4.60 0.39 o 2 9 1 10.32 7.89 0.44 o 3 9 1 35.11 34.15 0.92 o 4 9 1 2.25 4.25 0.36 o -3 10 1 10.40 10.18 0.64 o -2 10 1 15.14 16.31 0.64 o -1 10 1 6.49 7.49 0.61 o 0 10 1 9.58 11.44 0.59 o 1 10 1 3.47 2.39 0.46 o 2 10 1 1.84 1.89 0.43 o 3 10 1 16.12 15.14 0.56 o -8 0 2 6.56 7.79 1.00 o -6 0 2 117.63 125.93 3.12 o -4 0 2 6476.29 6800.45 261.10 o 0 0 2 1847.99 1723.93 66.39 o 2 0 2 307.30 382.89 15.02 o 4 0 2 34.11 35.70 2.80 o 6 0 2 186.35 187.03 5.46 o 8 0 2 212.73 217.79 6.12 o -8 1 2 61.75 56.40 1.49 o -7 1 2 44.42 44.91 1.08 o -6 1 2 59.76 58.35 1.30 o -5 1 2 472.09 436.27 7.64 o -4 1 2 1266.69 1207.92 27.03 o -3 1 2 14.09 10.46 0.84 o -2 1 2 5009.78 4895.33 94.84 o -1 1 2 4130.47 3941.65 75.66 o 2 1 2 5.82 4.96 0.33 o 3 1 2 33.74 39.29 1.00 o 4 1 2 64.52 70.61 2.51 o 5 1 2 1.32 1.25 0.49 o 6 1 2 5.61 7.98 0.72 o 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2 3 306.71 311.66 6.32 o 4 2 3 384.73 398.04 7.79 o 5 2 3 0.05 0.81 0.28 o 6 2 3 85.78 85.42 2.90 o 7 2 3 6.34 6.33 0.45 o 8 2 3 16.03 16.37 0.63 o -8 3 3 30.39 30.31 0.91 o -7 3 3 79.17 81.15 1.83 o -6 3 3 43.17 39.74 1.63 o -5 3 3 7.69 9.39 0.69 o -4 3 3 0.00 0.83 0.61 o -3 3 3 0.17 -0.40 0.93 o -2 3 3 18.15 18.32 0.65 o -1 3 3 980.57 975.88 37.76 o 0 3 3 6.64 8.51 0.65 o 1 3 3 402.79 367.93 7.17 o 2 3 3 165.11 157.39 2.97 o 3 3 3 797.30 756.21 18.45 o 4 3 3 126.30 127.71 2.41 o 5 3 3 446.13 459.98 7.36 o 6 3 3 17.54 20.13 0.95 o 7 3 3 9.69 10.45 0.61 o -8 4 3 5.52 3.97 0.48 o -7 4 3 15.50 17.41 0.61 o -6 4 3 1.30 0.56 0.29 o -5 4 3 50.40 51.79 1.20 o -4 4 3 184.78 166.43 3.09 o -3 4 3 27.76 25.10 0.68 o -2 4 3 619.17 582.48 15.95 o -1 4 3 137.52 130.52 3.28 o 0 4 3 410.74 435.73 8.58 o 1 4 3 68.33 74.34 2.43 o 2 4 3 670.41 690.62 20.03 o 3 4 3 0.03 0.13 0.20 o 4 4 3 29.87 27.85 0.77 o 5 4 3 1.09 1.41 0.27 o 6 4 3 106.29 112.74 2.82 o 7 4 3 17.56 14.90 0.80 o -7 5 3 92.39 93.95 1.80 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