#------------------------------------------------------------------------------ #$Date: 2018-02-28 09:18:30 +0200 (Wed, 28 Feb 2018) $ #$Revision: 206693 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/10/2021047.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_2021047 _cell_angle_alpha 90.000 _cell_angle_beta 105.205 _cell_angle_gamma 90.000 _cell_length_a 7.2793 _cell_length_b 19.9622 _cell_length_c 7.4299 _exptl_crystal_F_000 472.00 _reflns_d_resolution_high 0.8092 _cod_data_source_file fn3253S2sup2.hkl _cod_data_source_block S2 _shelx_title ' twin4 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 171.44 _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 2 0 0 29390.93 28467.21 1091.10 o 4 0 0 3101.16 3259.30 77.63 o 6 0 0 73.26 78.27 2.20 o 8 0 0 25.21 29.98 0.91 o 1 1 0 103.15 93.88 1.80 o -2 1 1 2823.36 2803.19 65.91 o 3 1 0 18.63 22.68 0.73 o 4 1 0 70.22 86.73 1.43 o 5 1 0 4.48 4.35 0.18 o 6 1 0 65.04 68.49 1.38 o 7 1 0 0.03 0.18 0.08 o 8 1 0 2.07 2.18 0.14 o 0 2 0 5958.14 4667.40 155.41 o 1 2 0 571.90 627.03 10.24 o -2 2 1 11591.20 11768.41 286.43 o 3 2 0 674.16 701.93 18.95 o 4 2 0 154.28 161.15 2.48 o 5 2 0 8.51 9.23 0.26 o 6 2 0 22.17 23.48 0.56 o 7 2 0 0.17 0.50 0.09 o 8 2 0 0.33 0.71 0.10 o 1 3 0 107.04 107.89 1.67 o -2 3 1 1642.99 1629.24 31.55 o 3 3 0 248.22 228.66 4.27 o 4 3 0 494.30 529.24 8.00 o 5 3 0 50.18 51.30 0.95 o 6 3 0 132.16 137.41 3.09 o 7 3 0 1.91 1.97 0.14 o 8 3 0 8.54 8.30 0.24 o 0 4 0 3857.22 3652.43 98.72 o 1 4 0 3401.53 3502.67 57.14 o -2 4 1 1349.21 1329.97 28.10 o 3 4 0 158.57 181.53 2.87 o 4 4 0 251.27 255.81 4.09 o 5 4 0 31.59 30.69 0.69 o 6 4 0 15.04 16.04 0.50 o 7 4 0 29.38 30.65 0.67 o 8 4 0 1.39 2.12 0.13 o 1 5 0 970.24 963.09 16.07 o -2 5 1 544.78 563.82 15.23 o 3 5 0 406.62 445.70 6.56 o 4 5 0 15.33 15.62 0.33 o 5 5 0 128.41 142.51 3.08 o 6 5 0 7.08 8.15 0.37 o 7 5 0 27.15 24.41 0.52 o 8 5 0 3.25 3.79 0.18 o 0 6 0 3273.37 3282.87 78.95 o 1 6 0 685.94 697.23 11.26 o -2 6 1 2381.85 2229.08 47.39 o 3 6 0 14.47 15.31 0.26 o 4 6 0 171.21 166.43 2.71 o 5 6 0 0.06 0.75 0.12 o 6 6 0 5.74 5.84 0.39 o 7 6 0 20.08 20.68 0.49 o 8 6 0 5.48 5.19 0.21 o 1 7 0 104.47 126.42 2.61 o -2 7 1 140.40 169.11 4.79 o 3 7 0 344.16 369.02 5.34 o 4 7 0 4.10 3.39 0.15 o 5 7 0 198.43 203.37 4.72 o 6 7 0 29.18 27.16 0.46 o 7 7 0 36.00 34.92 0.76 o 8 7 0 6.89 6.36 0.22 o 0 8 0 509.14 600.15 13.90 o 1 8 0 1333.61 1353.48 25.52 o -2 8 1 2590.59 2640.91 38.26 o 3 8 0 367.29 306.82 5.14 o 4 8 0 19.33 22.13 0.59 o 5 8 0 80.81 76.05 2.30 o 6 8 0 0.18 0.20 0.08 o 7 8 0 0.40 0.45 0.09 o 8 8 0 3.19 3.31 0.15 o 1 9 0 27.84 28.39 0.44 o -2 9 1 319.43 299.96 3.97 o 3 9 0 4.53 4.67 0.15 o 4 9 0 12.15 9.73 0.34 o 5 9 0 0.77 0.55 0.16 o 6 9 0 1.82 1.83 0.13 o 7 9 0 11.06 11.28 0.33 o 8 9 0 0.07 0.17 0.08 o 0 10 0 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0.12 o 1 15 0 0.02 0.43 0.10 o -2 15 1 189.98 184.62 3.02 o 3 15 0 1.63 1.81 0.19 o 4 15 0 66.93 63.20 1.11 o -4 15 2 296.09 305.40 14.89 o 5 15 0 0.81 1.40 0.14 o 6 15 0 78.59 84.60 1.91 o 0 16 0 844.60 892.57 20.07 o 1 16 0 1.64 0.96 0.10 o -2 16 1 448.09 464.43 8.00 o 3 16 0 3.07 3.41 0.22 o 4 16 0 33.20 33.59 0.58 o -4 16 2 36.45 37.38 2.02 o 5 16 0 2.34 2.49 0.17 o 6 16 0 3.66 3.70 0.18 o 1 17 0 0.82 1.00 0.10 o -2 17 1 115.46 116.26 2.20 o 3 17 0 19.14 20.36 0.30 o 4 17 0 42.57 42.81 0.82 o -4 17 2 68.87 72.69 3.69 o 5 17 0 10.04 11.28 0.32 o 6 17 0 1.32 1.74 0.12 o 0 18 0 4.63 3.45 0.23 o 1 18 0 169.79 168.52 2.01 o -2 18 1 43.79 45.90 0.61 o 3 18 0 36.69 32.94 0.44 o -4 18 2 237.02 229.13 6.01 o 5 18 0 23.51 23.56 0.50 o 1 19 0 32.96 32.35 0.41 o -2 19 1 108.33 107.01 1.39 o 3 19 0 57.69 53.55 0.89 o -4 19 2 49.39 51.37 2.65 o 5 19 0 57.15 53.93 1.07 o 0 20 0 203.14 192.34 3.17 o 1 20 0 49.00 49.02 0.84 o -2 20 1 284.15 280.49 4.24 o 3 20 0 39.29 37.69 0.63 o -4 20 2 17.10 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o 6 10 1 73.26 68.72 1.56 o 7 10 1 77.99 72.96 1.63 o -7 11 1 0.15 0.25 0.10 o -6 11 1 166.55 152.55 2.92 o -5 11 1 0.35 0.42 0.20 o -4 11 1 170.49 150.79 4.84 o -3 11 1 37.30 36.65 0.63 o 2 11 0 606.77 594.10 7.80 o -1 11 1 193.03 184.77 2.02 o 0 11 1 15.29 17.36 0.27 o 1 11 1 175.04 176.33 2.21 o -2 11 2 163.97 160.34 2.22 o 3 11 1 77.77 70.93 1.51 o 4 11 1 40.47 41.20 1.02 o 5 11 1 11.49 10.97 0.32 o 6 11 1 59.39 55.74 1.17 o 7 11 1 0.30 0.32 0.09 o -7 12 1 1.24 1.00 0.11 o -6 12 1 15.31 13.82 0.41 o -5 12 1 63.87 54.09 1.18 o -4 12 1 67.40 55.33 1.89 o -3 12 1 145.02 138.09 2.59 o 2 12 0 118.80 134.38 1.75 o -1 12 1 326.67 359.52 4.04 o 0 12 1 65.83 62.95 0.73 o 1 12 1 102.45 111.88 1.47 o -2 12 2 199.74 184.01 2.50 o 3 12 1 13.31 13.21 0.35 o 4 12 1 163.38 154.59 3.80 o 5 12 1 7.59 7.39 0.20 o 6 12 1 97.95 91.30 1.72 o 7 12 1 6.42 7.78 0.29 o -7 13 1 3.35 4.06 0.17 o -6 13 1 0.09 0.75 0.12 o -5 13 1 57.91 53.58 1.16 o -4 13 1 8.65 9.80 0.41 o -3 13 1 78.73 70.76 1.26 o 2 13 0 380.27 400.84 5.78 o -1 13 1 5.43 6.35 0.13 o 0 13 1 1394.02 1457.71 15.69 o 1 13 1 31.49 35.37 0.53 o -2 13 2 682.06 666.59 12.43 o 3 13 1 265.74 266.08 4.88 o 4 13 1 232.37 220.40 5.36 o 5 13 1 162.93 150.22 3.37 o 6 13 1 11.71 11.81 0.30 o 7 13 1 19.72 18.08 0.71 o -7 14 1 4.69 4.78 0.19 o -6 14 1 6.62 5.99 0.24 o -5 14 1 48.46 42.07 0.92 o -4 14 1 89.35 79.01 2.22 o -3 14 1 11.82 11.11 0.29 o 2 14 0 215.55 199.71 3.45 o -1 14 1 125.38 122.81 1.55 o 0 14 1 270.82 256.71 3.07 o 1 14 1 418.36 441.97 6.67 o -2 14 2 276.94 283.58 4.59 o 3 14 1 400.46 407.84 7.93 o 4 14 1 30.69 29.32 0.57 o -4 14 3 160.08 174.37 8.59 o 5 14 1 23.36 24.05 0.56 o 6 14 1 53.18 55.07 1.26 o -7 15 1 45.45 42.80 0.98 o -6 15 1 17.94 18.35 0.48 o -5 15 1 37.83 33.27 0.82 o -4 15 1 79.75 78.90 4.17 o -3 15 1 2.03 2.14 0.15 o 2 15 0 189.06 184.58 3.19 o -1 15 1 4.56 4.71 0.16 o 0 15 1 18.31 14.72 0.28 o 1 15 1 145.20 150.87 2.36 o -2 15 2 406.16 435.53 7.01 o 3 15 1 8.27 9.78 0.34 o -4 15 3 470.18 489.12 23.76 o 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