#------------------------------------------------------------------------------ #$Date: 2019-12-18 08:40:53 +0200 (Wed, 18 Dec 2019) $ #$Revision: 245313 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/66/1556637.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_1556637 _cell_angle_alpha 90.000 _cell_angle_beta 116.169 _cell_angle_gamma 90.000 _cell_length_a 9.0277 _cell_length_b 19.9356 _cell_length_c 9.4811 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high 0.8217 _cod_data_source_file rz4034Isup2.hkl _cod_data_source_block I _shelx_title ' lt31_0m_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 93.65 _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 0 901.89 631.25 19.68 o 4 0 0 3626.99 3930.84 141.51 o 6 0 0 1.25 2.65 0.56 o 8 0 0 212.25 209.70 5.45 o 1 1 0 2568.88 1487.30 70.16 o 2 1 0 189.42 147.74 3.11 o 3 1 0 1108.92 1033.93 20.32 o 4 1 0 2354.09 2479.07 56.55 o 5 1 0 107.88 109.73 2.77 o 6 1 0 23.14 25.32 0.84 o 7 1 0 0.10 1.29 0.24 o 8 1 0 398.94 361.68 6.86 o 9 1 0 44.34 41.76 0.88 o 0 2 0 533.79 428.03 28.63 o 1 2 0 130.24 136.75 5.40 o 2 2 0 1428.99 1275.33 24.38 o 3 2 0 0.97 1.08 0.16 o 4 2 0 38.30 39.58 1.17 o 5 2 0 1057.96 1148.23 27.08 o 6 2 0 218.34 197.84 4.87 o 7 2 0 328.94 286.92 5.24 o 8 2 0 0.10 2.81 0.27 o 9 2 0 11.26 15.55 0.45 o 1 3 0 5339.34 6006.11 268.27 o 2 3 0 4052.84 4305.08 195.41 o 3 3 0 9.76 12.03 0.32 o 4 3 0 256.78 252.42 6.55 o 5 3 0 608.89 598.42 15.32 o 6 3 0 107.16 120.49 3.07 o 7 3 0 22.68 22.88 0.55 o 8 3 0 700.44 670.34 12.08 o 9 3 0 4.07 2.70 0.20 o 1 4 0 2835.60 2958.93 64.18 o 2 4 0 1661.14 1425.90 26.90 o 3 4 0 684.42 725.18 12.65 o 4 4 0 1542.40 1739.26 44.17 o 5 4 0 488.50 465.38 11.97 o 6 4 0 150.47 148.19 3.46 o 7 4 0 31.02 30.45 0.65 o 8 4 0 1.61 3.75 0.24 o 9 4 0 6.96 7.24 0.35 o 1 5 0 955.55 930.99 17.88 o 2 5 0 510.03 510.77 10.11 o 3 5 0 1099.45 1169.75 23.07 o 4 5 0 904.80 960.00 24.43 o 5 5 0 413.61 412.18 13.05 o 6 5 0 81.68 83.19 2.03 o 7 5 0 21.15 13.23 0.45 o 8 5 0 25.94 29.94 0.72 o 9 5 0 83.42 72.61 1.81 o 1 6 0 5429.02 7321.05 171.23 o 2 6 0 367.29 341.85 7.17 o 3 6 0 238.54 227.20 4.79 o 4 6 0 153.99 152.91 3.90 o 5 6 0 415.84 436.10 11.55 o 6 6 0 53.66 61.84 2.02 o 7 6 0 481.21 430.37 7.82 o 8 6 0 1.05 2.45 0.23 o 9 6 0 15.45 12.65 0.46 o 1 7 0 4398.63 4522.21 93.94 o 2 7 0 51.14 47.55 1.20 o 3 7 0 422.91 397.81 8.83 o 4 7 0 610.55 578.36 17.62 o 5 7 0 795.73 826.99 23.17 o 6 7 0 4.73 6.72 0.53 o 7 7 0 77.45 81.80 1.54 o 8 7 0 320.83 311.52 6.17 o 9 7 0 40.37 35.50 0.94 o 0 8 0 106.34 140.11 4.73 o 1 8 0 4212.06 4286.66 111.97 o 2 8 0 223.38 255.40 6.55 o 3 8 0 1021.25 1075.20 27.39 o 4 8 0 0.04 2.74 0.57 o 5 8 0 29.25 38.30 1.36 o 6 8 0 100.81 85.26 1.59 o 7 8 0 115.04 108.02 1.97 o 8 8 0 13.88 12.62 0.42 o 9 8 0 0.26 0.42 0.13 o 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o 3 13 0 185.56 191.86 5.54 o 4 13 0 98.02 100.31 3.71 o 5 13 0 21.21 19.47 0.54 o 6 13 0 30.85 29.17 0.63 o 7 13 0 131.84 115.68 2.37 o 8 13 0 2.82 3.12 0.18 o 0 14 0 49.02 80.72 4.16 o 1 14 0 206.21 261.80 10.46 o 2 14 0 70.71 85.96 2.71 o 3 14 0 887.96 925.49 25.92 o 4 14 0 0.10 1.37 0.20 o 5 14 0 0.75 0.86 0.22 o 6 14 0 356.08 362.68 6.33 o 7 14 0 7.81 4.80 0.27 o 8 14 0 56.49 69.64 4.62 o 1 15 0 533.31 626.67 26.31 o 2 15 0 721.68 806.58 24.70 o 3 15 0 71.16 69.67 1.39 o 4 15 0 5.12 6.15 0.30 o 5 15 0 21.02 14.59 0.45 o 6 15 0 34.21 30.48 0.66 o 7 15 0 18.49 16.51 0.48 o 0 16 0 33.39 50.76 2.75 o 1 16 0 659.19 772.31 35.45 o 2 16 0 934.49 1031.61 17.14 o 3 16 0 96.44 82.64 1.62 o 4 16 0 11.23 12.08 0.39 o 5 16 0 106.68 100.25 2.00 o 6 16 0 0.26 0.26 0.18 o 7 16 0 4.68 2.42 0.19 o 1 17 0 72.43 67.27 1.35 o 2 17 0 2.49 4.30 0.27 o 3 17 0 41.66 41.74 0.92 o 4 17 0 35.22 34.99 0.75 o 5 17 0 10.91 13.00 0.44 o 6 17 0 12.18 10.41 0.35 o 7 17 0 0.16 0.11 0.49 o 0 18 0 156.28 165.27 5.16 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461.94 16.93 o 7 0 1 31.35 25.43 1.19 o 9 0 1 42.14 34.72 1.43 o -10 1 1 107.41 103.64 2.71 o -9 1 1 28.54 25.00 0.60 o -8 1 1 3.15 1.28 0.20 o -7 1 1 142.91 133.36 2.75 o -6 1 1 205.40 221.00 4.49 o -5 1 1 43.73 39.07 0.84 o -4 1 1 393.48 426.23 7.46 o -3 1 1 390.99 391.72 8.20 o -2 1 1 2386.47 2107.54 50.25 o -1 1 1 2686.58 2817.09 181.60 o 0 1 1 836.06 725.88 24.34 o 1 1 1 8769.67 7265.76 468.81 o 2 1 1 1446.99 1286.82 24.14 o 3 1 1 1881.40 1802.80 37.33 o 4 1 1 46.46 50.89 1.67 o 5 1 1 260.53 256.03 6.22 o 6 1 1 107.61 94.10 2.65 o 7 1 1 242.14 245.73 4.93 o 8 1 1 62.33 70.80 1.71 o 9 1 1 39.79 35.89 1.03 o -10 2 1 55.08 50.73 1.27 o -9 2 1 7.71 7.38 0.34 o -8 2 1 0.56 0.28 0.18 o -7 2 1 10.97 8.97 0.35 o -6 2 1 19.84 28.28 0.86 o -5 2 1 10.82 12.68 0.42 o -4 2 1 228.16 229.54 3.97 o -3 2 1 1904.21 1845.53 60.73 o -2 2 1 5372.76 6066.67 126.02 o -1 2 1 84.68 69.27 3.72 o 0 2 1 45.98 34.26 1.50 o 1 2 1 354.86 317.54 7.90 o 2 2 1 18.19 8.70 0.34 o 3 2 1 448.02 443.94 9.41 o 4 2 1 35.39 60.96 1.60 o 5 2 1 177.52 176.01 4.36 o 6 2 1 113.77 99.80 2.61 o 7 2 1 28.56 34.91 0.85 o 8 2 1 0.04 0.79 0.21 o 9 2 1 46.74 49.14 1.24 o -10 3 1 0.45 0.59 0.16 o -9 3 1 4.73 4.71 0.24 o -8 3 1 63.62 54.11 1.06 o -7 3 1 297.74 290.85 4.90 o -6 3 1 13.59 18.74 0.66 o -5 3 1 0.14 1.47 0.31 o -4 3 1 99.37 121.45 2.37 o -3 3 1 642.32 606.52 14.28 o -2 3 1 114.06 109.55 2.12 o -1 3 1 5227.40 6015.21 153.14 o 0 3 1 6194.18 6088.80 381.11 o 1 3 1 2784.51 2672.19 63.64 o 2 3 1 115.24 97.71 1.75 o 3 3 1 2370.21 2472.09 55.06 o 4 3 1 95.80 96.47 2.28 o 5 3 1 257.98 282.31 8.09 o 6 3 1 33.34 31.73 1.35 o 7 3 1 810.44 814.53 14.67 o 8 3 1 0.13 0.55 0.21 o 9 3 1 33.55 29.89 0.81 o -10 4 1 33.17 30.42 1.10 o -9 4 1 36.32 30.94 0.65 o -8 4 1 261.77 236.98 4.18 o -7 4 1 21.77 20.23 0.48 o -6 4 1 9.81 12.45 0.64 o -5 4 1 790.44 852.17 16.04 o -4 4 1 675.68 729.77 14.42 o -3 4 1 157.83 164.76 3.94 o -2 4 1 5010.38 5368.67 96.76 o -1 4 1 8716.98 10397.08 373.29 o 0 4 1 192.42 175.68 3.40 o 1 4 1 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80.48 2.26 o 3 10 1 1.03 5.22 1.38 o 4 10 1 332.13 319.96 7.70 o 5 10 1 0.49 0.59 0.20 o 6 10 1 142.71 125.71 2.28 o 7 10 1 36.94 36.82 0.76 o 8 10 1 56.75 53.43 1.13 o -9 11 1 39.05 35.07 1.08 o -8 11 1 4.45 4.37 0.24 o -7 11 1 220.71 211.75 3.74 o -6 11 1 254.26 239.61 3.93 o -5 11 1 107.50 103.58 4.14 o -4 11 1 3.69 4.06 0.41 o -3 11 1 104.32 137.96 6.97 o -2 11 1 0.01 3.11 0.56 o -1 11 1 368.35 429.35 11.01 o 0 11 1 1841.06 2091.33 53.11 o 1 11 1 515.07 546.71 15.32 o 2 11 1 256.11 245.02 6.39 o 3 11 1 2.64 3.58 0.55 o 4 11 1 5.68 4.75 0.44 o 5 11 1 0.04 -0.08 0.19 o 6 11 1 28.85 25.30 0.66 o 7 11 1 47.51 46.10 0.99 o 8 11 1 52.09 47.66 1.06 o -8 12 1 4.12 2.97 0.21 o -7 12 1 7.14 5.37 0.27 o -6 12 1 50.07 45.08 0.92 o -5 12 1 111.34 92.65 1.60 o -4 12 1 153.06 145.96 4.38 o -3 12 1 258.79 268.57 14.87 o -2 12 1 35.34 37.69 1.20 o -1 12 1 97.12 105.87 3.00 o 0 12 1 463.76 526.81 13.55 o 1 12 1 199.70 218.38 6.28 o 2 12 1 79.45 90.55 2.78 o 3 12 1 73.09 66.73 2.78 o 4 12 1 2.83 2.46 0.36 o 5 12 1 0.14 0.47 0.21 o 6 12 1 0.82 0.15 0.21 o 7 12 1 15.75 13.57 0.42 o 8 12 1 54.14 48.42 1.83 o -8 13 1 2.72 0.95 0.18 o -7 13 1 26.47 27.50 0.64 o -6 13 1 71.56 66.31 1.33 o -5 13 1 13.84 16.24 0.43 o -4 13 1 28.22 32.78 1.22 o -3 13 1 12.32 25.55 1.22 o -2 13 1 91.60 125.36 5.77 o -1 13 1 48.38 86.01 4.89 o 0 13 1 63.60 79.13 2.46 o 1 13 1 40.74 38.22 1.53 o 2 13 1 283.85 310.80 8.10 o 3 13 1 80.44 80.18 3.27 o 4 13 1 1.21 2.96 0.36 o 5 13 1 84.09 81.39 1.53 o 6 13 1 3.54 3.36 0.25 o 7 13 1 5.97 7.84 0.32 o -8 14 1 12.70 11.18 0.38 o -7 14 1 83.95 77.20 1.55 o -6 14 1 7.92 3.71 0.24 o -5 14 1 80.05 74.53 1.31 o -4 14 1 29.25 30.63 0.64 o -3 14 1 90.17 93.83 4.00 o -2 14 1 0.00 3.44 0.95 o -1 14 1 16.77 26.29 1.00 o 0 14 1 83.72 90.39 3.12 o 1 14 1 0.22 2.31 0.88 o 2 14 1 22.98 19.81 1.45 o 3 14 1 2.07 1.20 0.25 o 4 14 1 27.77 24.67 0.58 o 5 14 1 147.33 133.69 2.51 o 6 14 1 2.70 4.41 0.26 o 7 14 1 5.14 4.03 0.20 o -8 15 1 5.66 4.35 0.31 o -7 15 1 11.79 11.31 0.39 o -6 15 1 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