#------------------------------------------------------------------------------ #$Date: 2020-03-06 08:41:11 +0200 (Fri, 06 Mar 2020) $ #$Revision: 249118 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/75/1557516.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_1557516 _cell_angle_alpha 90.000 _cell_angle_beta 111.445 _cell_angle_gamma 90.000 _cell_length_a 9.4559 _cell_length_b 12.8405 _cell_length_c 8.9638 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.7675 _cod_data_source_file hb4340Isup2.hkl _cod_data_source_block I _shelx_title ' d19220a_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 106.91 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 1333.74 1246.14 9.28 o 2 0 0 80.71 89.23 1.23 o 3 0 0 2895.98 2882.75 22.51 o 4 0 0 981.14 1017.67 6.18 o 5 0 0 404.78 387.35 3.60 o 6 0 0 41.60 39.31 1.07 o 7 0 0 327.62 310.43 4.03 o 8 0 0 21.97 26.30 1.79 o 9 0 0 59.58 56.71 1.86 o 10 0 0 64.10 64.86 2.08 o 11 0 0 0.02 -0.25 1.84 o 1 1 0 478.15 451.30 2.29 o 2 1 0 845.61 813.56 3.79 o 3 1 0 224.30 203.58 1.12 o 4 1 0 39.16 35.48 0.44 o 5 1 0 1.51 2.35 0.29 o 6 1 0 238.27 232.15 1.94 o 7 1 0 614.59 609.59 4.83 o 8 1 0 879.45 856.95 6.25 o 9 1 0 44.73 51.00 1.29 o 10 1 0 30.91 34.84 1.43 o 11 1 0 38.53 36.37 1.27 o 0 2 0 172.12 181.67 1.31 o 1 2 0 1647.14 1598.17 8.34 o 2 2 0 50.92 56.59 0.42 o 3 2 0 972.61 986.20 5.30 o 4 2 0 23.23 16.63 0.36 o 5 2 0 75.89 79.28 0.86 o 6 2 0 156.69 158.31 1.59 o 7 2 0 211.11 212.29 2.04 o 8 2 0 168.24 159.28 1.81 o 9 2 0 20.93 18.50 0.81 o 10 2 0 3.23 2.68 0.72 o 11 2 0 0.32 0.25 0.83 o 1 3 0 605.76 583.53 2.80 o 2 3 0 36.98 35.14 0.40 o 3 3 0 308.91 311.07 1.60 o 4 3 0 223.20 259.33 1.60 o 5 3 0 67.78 72.07 0.81 o 6 3 0 210.30 197.74 1.63 o 7 3 0 8.71 8.05 0.57 o 8 3 0 257.39 255.87 2.42 o 9 3 0 6.75 5.33 0.63 o 10 3 0 27.57 29.16 1.07 o 11 3 0 2.78 2.15 0.84 o 0 4 0 630.17 597.42 4.18 o 1 4 0 3.70 4.44 0.20 o 2 4 0 29.87 30.38 0.38 o 3 4 0 211.14 226.28 1.36 o 4 4 0 145.12 145.95 1.08 o 5 4 0 354.99 381.98 2.49 o 6 4 0 272.51 293.58 2.08 o 7 4 0 373.11 366.24 2.87 o 8 4 0 46.55 39.47 1.23 o 9 4 0 3.16 3.27 0.57 o 10 4 0 8.60 8.19 0.76 o 11 4 0 179.66 208.49 2.37 o 1 5 0 24.60 29.75 0.32 o 2 5 0 1402.97 1480.07 6.82 o 3 5 0 31.22 29.67 0.55 o 4 5 0 42.39 36.47 0.53 o 5 5 0 820.36 838.51 5.49 o 6 5 0 3.70 8.13 0.41 o 7 5 0 16.29 13.50 0.51 o 8 5 0 4.80 5.74 0.56 o 9 5 0 55.77 52.72 1.44 o 10 5 0 12.47 15.80 1.00 o 0 6 0 104.90 120.57 1.00 o 1 6 0 121.26 123.64 0.79 o 2 6 0 34.10 36.89 0.38 o 3 6 0 433.24 500.17 3.20 o 4 6 0 45.22 51.18 0.77 o 5 6 0 409.45 430.09 3.49 o 6 6 0 79.22 78.56 1.05 o 7 6 0 237.13 226.53 2.34 o 8 6 0 181.93 171.93 2.05 o 9 6 0 26.71 29.96 0.97 o 10 6 0 68.08 76.16 1.50 o 1 7 0 383.73 418.83 2.19 o 2 7 0 657.74 710.38 3.62 o 3 7 0 376.37 405.63 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4.64 3.04 0.57 o 4 11 0 17.96 16.01 0.89 o 5 11 0 102.12 96.51 1.57 o 6 11 0 169.72 151.53 2.08 o 7 11 0 333.91 340.99 3.58 o 8 11 0 74.26 77.44 1.73 o 0 12 0 412.14 408.73 4.85 o 1 12 0 580.49 580.26 4.59 o 2 12 0 57.35 57.09 1.16 o 3 12 0 47.41 46.11 1.12 o 4 12 0 42.72 41.94 1.34 o 5 12 0 1.40 -0.09 0.69 o 6 12 0 83.62 86.36 1.83 o 7 12 0 377.44 392.63 4.41 o 1 13 0 935.92 929.57 7.54 o 2 13 0 58.65 59.15 1.24 o 3 13 0 80.96 77.59 1.41 o 4 13 0 0.01 -0.65 0.65 o 5 13 0 0.49 -0.47 0.71 o 6 13 0 38.31 38.56 1.38 o 7 13 0 35.29 32.17 1.36 o 0 14 0 316.77 322.37 6.37 o 1 14 0 353.79 347.32 4.17 o 2 14 0 14.36 14.48 0.99 o 3 14 0 8.44 8.35 0.92 o 4 14 0 5.04 6.91 1.27 o 5 14 0 15.16 15.58 1.80 o 6 14 0 6.37 4.65 1.37 o 1 15 0 5.63 7.55 1.01 o 2 15 0 10.09 9.05 0.98 o 3 15 0 5.08 6.69 0.94 o 4 15 0 0.23 0.12 0.85 o 5 15 0 48.74 57.36 3.23 o 0 16 0 11.63 7.90 1.66 o 1 16 0 1.17 -0.43 0.92 o 2 16 0 3.40 2.02 1.01 o 3 16 0 0.33 -0.36 0.89 o -11 1 1 4.35 3.41 0.73 o -10 1 1 96.33 96.57 1.68 o 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60.48 60.46 0.84 o 6 2 1 470.09 463.96 3.38 o 7 2 1 189.04 191.08 1.95 o 8 2 1 134.15 122.76 1.59 o 9 2 1 156.06 150.70 1.89 o 10 2 1 0.00 -0.28 0.76 o -11 3 1 3.87 4.43 0.76 o -10 3 1 9.85 10.04 0.71 o -9 3 1 68.26 67.44 1.27 o -8 3 1 1.40 1.25 0.50 o -7 3 1 0.15 -0.03 0.33 o -6 3 1 359.39 381.57 2.67 o -5 3 1 80.27 85.33 0.85 o -4 3 1 2530.14 2671.74 12.98 o -3 3 1 584.62 626.81 3.46 o -2 3 1 7675.00 7542.57 34.77 o -1 3 1 4182.03 4041.33 22.87 o 0 3 1 2.33 2.74 0.18 o 1 3 1 1.98 1.64 0.12 o 2 3 1 5.51 6.47 0.19 o 3 3 1 299.74 312.02 1.64 o 4 3 1 23.83 25.09 0.49 o 5 3 1 13.04 12.87 0.43 o 6 3 1 0.27 1.34 0.40 o 7 3 1 105.19 110.28 1.44 o 8 3 1 4.89 5.28 0.63 o 9 3 1 10.48 10.23 0.74 o 10 3 1 1.00 0.32 0.78 o -11 4 1 48.02 53.37 1.55 o -10 4 1 3.81 3.34 0.68 o -9 4 1 96.16 94.31 1.30 o -8 4 1 18.51 17.46 0.63 o -7 4 1 287.31 281.81 2.10 o -6 4 1 347.60 332.75 2.09 o -5 4 1 219.37 248.46 1.59 o -4 4 1 1067.17 1185.14 6.30 o -3 4 1 45.24 44.52 0.43 o -2 4 1 1714.33 1756.47 8.29 o -1 4 1 595.13 626.09 3.23 o 0 4 1 543.81 532.86 3.00 o 1 4 1 55.53 61.18 0.49 o 2 4 1 1627.62 1727.92 8.19 o 3 4 1 243.22 232.41 1.42 o 4 4 1 8.79 9.20 0.34 o 5 4 1 120.84 122.37 1.14 o 6 4 1 786.87 768.40 4.97 o 7 4 1 25.46 23.97 0.74 o 8 4 1 85.49 85.44 1.29 o 9 4 1 0.91 0.44 0.60 o 10 4 1 20.74 22.26 0.98 o -11 5 1 6.45 7.49 0.78 o -10 5 1 0.16 -0.60 0.60 o -9 5 1 0.57 0.18 0.56 o -8 5 1 97.51 89.01 1.18 o -7 5 1 24.74 16.32 0.44 o -6 5 1 2.71 4.27 0.27 o -5 5 1 3.04 1.89 0.29 o -4 5 1 3.83 3.04 0.45 o -3 5 1 62.86 66.43 0.56 o -2 5 1 141.37 144.91 0.90 o -1 5 1 1.12 2.82 0.26 o 0 5 1 0.14 0.19 0.14 o 1 5 1 40.82 44.52 0.53 o 2 5 1 1608.52 1704.46 8.90 o 3 5 1 641.66 713.91 4.41 o 4 5 1 84.71 92.41 0.99 o 5 5 1 0.01 -0.14 0.23 o 6 5 1 72.88 71.19 0.92 o 7 5 1 32.31 33.57 0.83 o 8 5 1 149.26 154.07 1.87 o 9 5 1 0.62 -0.58 0.60 o 10 5 1 10.26 8.62 0.82 o -11 6 1 4.60 5.70 0.79 o -10 6 1 112.27 119.89 1.75 o -9 6 1 0.18 -0.57 0.57 o -8 6 1 3.48 1.31 0.55 o -7 6 1 312.42 281.53 2.50 o -6 6 1 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0.37 -0.52 0.52 o -2 12 1 317.20 305.76 2.64 o -1 12 1 33.21 29.94 0.83 o 0 12 1 465.90 471.85 3.85 o 1 12 1 5.75 6.88 0.60 o 2 12 1 74.76 66.14 1.22 o 3 12 1 84.14 78.64 1.43 o 4 12 1 103.06 94.37 1.98 o 5 12 1 13.79 8.90 0.87 o 6 12 1 271.60 288.17 3.69 o 7 12 1 173.26 165.39 2.62 o -7 13 1 0.17 -0.96 0.96 o -6 13 1 1.14 -0.37 0.88 o -5 13 1 12.13 12.24 0.97 o -4 13 1 3.02 0.15 0.65 o -3 13 1 24.37 20.83 0.94 o -2 13 1 11.73 13.66 0.81 o -1 13 1 107.87 111.35 1.63 o 0 13 1 131.68 130.75 2.01 o 1 13 1 25.74 25.37 1.04 o 2 13 1 13.06 12.62 0.82 o 3 13 1 31.09 26.72 1.12 o 4 13 1 0.82 -0.90 0.90 o 5 13 1 35.87 29.62 1.40 o 6 13 1 62.05 58.70 1.94 o -6 14 1 1.48 1.11 0.85 o -5 14 1 19.68 17.75 1.11 o -4 14 1 54.70 57.19 1.53 o -3 14 1 51.77 52.11 1.41 o -2 14 1 100.24 96.36 1.70 o -1 14 1 59.45 61.47 1.50 o 0 14 1 10.44 11.36 1.00 o 1 14 1 158.77 163.15 2.20 o 2 14 1 101.26 100.16 1.76 o 3 14 1 4.45 4.59 0.78 o 4 14 1 51.60 59.39 2.29 o 5 14 1 46.32 46.77 1.77 o -5 15 1 2.51 5.19 1.12 o 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