#------------------------------------------------------------------------------ #$Date: 2025-01-24 05:05:31 +0200 (Fri, 24 Jan 2025) $ #$Revision: 297452 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/27/2312741.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_2312741 _cell_angle_alpha 87.781 _cell_angle_beta 69.633 _cell_angle_gamma 82.005 _cell_length_a 10.0024 _cell_length_b 11.7058 _cell_length_c 12.3942 _exptl_crystal_F_000 668.00 _reflns_d_resolution_high 0.7638 _cod_data_source_file qf30663sup4.hkl _cod_data_source_block 3 _shelx_title ' 3 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 194.58 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 0 385.98 433.93 14.42 o 2 0 0 1305.78 1354.13 31.32 o 3 0 0 607.58 630.50 15.25 o 4 0 0 6163.89 6392.35 145.88 o 5 0 0 383.68 332.56 9.48 o 6 0 0 95.79 81.18 3.71 o 7 0 0 36.45 35.03 4.95 o 8 0 0 803.92 815.53 31.73 o 9 0 0 840.24 890.94 35.03 o 10 0 0 9.70 8.24 4.53 o 11 0 0 3.45 10.30 5.77 o -11 1 0 46.67 54.40 7.83 o -10 1 0 0.35 2.88 4.12 o -9 1 0 0.46 -3.30 3.71 o -8 1 0 843.91 854.26 33.38 o -7 1 0 32.50 29.26 4.53 o -6 1 0 0.57 3.71 1.65 o -5 1 0 2437.06 2700.02 63.05 o -4 1 0 3174.71 3547.27 82.01 o -3 1 0 1737.54 1939.71 44.92 o -2 1 0 19314.11 21007.13 476.38 o -1 1 0 111.22 129.81 3.30 o 0 1 0 118.34 124.64 2.67 o 2 1 0 6316.26 7094.55 161.54 o 3 1 0 1.88 5.77 1.24 o 4 1 0 159.60 138.05 4.53 o 5 1 0 160.93 182.56 5.77 o 6 1 0 39.54 51.51 3.30 o 7 1 0 30.68 35.85 4.95 o 8 1 0 6.04 12.36 4.12 o 9 1 0 2.79 8.65 4.12 o 10 1 0 57.79 55.63 7.01 o 11 1 0 0.30 2.06 5.36 o -11 2 0 17.23 23.08 7.01 o -10 2 0 150.75 145.88 11.13 o -9 2 0 176.57 187.91 11.95 o -8 2 0 781.72 796.16 31.32 o -7 2 0 766.44 717.45 28.02 o -6 2 0 1112.73 1088.74 27.20 o -5 2 0 564.39 548.08 14.42 o -4 2 0 936.44 848.08 21.02 o -3 2 0 75.36 74.18 2.88 o 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2975.29 98.08 o 3 5 0 455.67 532.01 19.78 o 4 5 0 235.84 246.02 10.71 o 5 5 0 97.19 121.57 4.95 o 6 5 0 144.84 130.22 5.36 o 7 5 0 3.25 5.36 3.30 o 8 5 0 42.48 44.92 5.77 o 9 5 0 133.30 112.91 9.07 o 10 5 0 3.97 2.88 4.12 o 11 5 0 349.32 375.83 20.19 o -9 6 0 31.75 36.26 6.59 o -8 6 0 73.05 53.16 6.59 o -7 6 0 331.42 339.56 16.48 o -6 6 0 1331.97 1359.07 34.20 o -5 6 0 302.29 288.05 9.48 o -4 6 0 111.58 112.50 4.95 o -3 6 0 4.01 7.01 1.65 o -2 6 0 2170.87 2081.50 40.40 o -1 6 0 4543.01 4535.14 104.90 o 0 6 0 21.50 19.78 2.88 o 1 6 0 571.70 575.69 21.43 o 2 6 0 12.09 35.85 3.71 o 3 6 0 6813.19 7147.71 232.01 o 4 6 0 19.24 26.37 3.30 o 5 6 0 143.45 142.17 5.77 o 6 6 0 666.65 658.11 17.72 o 7 6 0 2679.95 2739.58 93.13 o 8 6 0 51.24 53.57 6.18 o 9 6 0 35.84 26.79 5.36 o 10 6 0 55.39 68.41 7.83 o 11 6 0 1.19 -5.36 5.36 o -9 7 0 8.76 7.42 5.77 o -8 7 0 139.13 143.41 11.13 o -7 7 0 23.02 22.25 4.95 o -6 7 0 46.45 44.09 4.12 o -5 7 0 43.01 44.51 3.71 o -4 7 0 695.69 660.58 18.13 o -3 7 0 2.00 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o -3 9 0 504.49 467.24 14.28 o -2 9 0 6.23 10.93 2.62 o -1 9 0 282.47 266.24 9.32 o 0 9 0 15.05 14.84 3.71 o 1 9 0 346.70 337.50 15.25 o 2 9 0 2956.61 3074.61 103.43 o 3 9 0 1193.09 1183.52 42.86 o 4 9 0 51.37 42.45 5.36 o 6 9 0 890.64 870.75 33.79 o 7 9 0 217.23 212.23 12.36 o 8 9 0 64.10 57.28 7.01 o 9 9 0 61.56 60.17 7.42 o 10 9 0 75.91 87.36 10.30 o -7 10 0 1.26 4.95 5.77 o -6 10 0 23.86 30.08 6.18 o -5 10 0 247.46 244.06 9.76 o -4 10 0 296.64 298.97 12.77 o -3 10 0 3.54 4.33 2.62 o -2 10 0 721.42 714.58 20.11 o -1 10 0 1145.87 1075.97 39.97 o 0 10 0 348.29 310.30 15.25 o 1 10 0 1854.15 1814.43 63.87 o 2 10 0 539.73 503.57 21.43 o 3 10 0 144.84 139.29 9.07 o 4 10 0 997.89 993.14 37.50 o 5 10 0 375.36 424.45 19.37 o 6 10 0 36.53 45.33 6.18 o 7 10 0 93.77 106.32 9.07 o 8 10 0 128.48 131.87 10.30 o 9 10 0 107.55 147.12 11.54 o -6 11 0 0.15 5.77 5.36 o -5 11 0 18.75 28.76 7.62 o -4 11 0 9.35 10.52 3.05 o -3 11 0 330.80 284.93 11.95 o -2 11 0 33.58 28.53 3.79 o -1 11 0 588.11 553.44 23.90 o 0 11 0 4.46 0.00 3.30 o 1 11 0 398.69 400.96 18.96 o 2 11 0 1.17 1.65 3.30 o 3 11 0 502.97 483.79 21.84 o 4 11 0 43.53 35.85 5.77 o 5 11 0 515.68 553.03 24.31 o 6 11 0 0.35 0.82 4.12 o 7 11 0 14.44 26.37 5.77 o 8 11 0 46.34 50.69 7.42 o -5 12 0 19.42 14.48 4.74 o -4 12 0 1.58 1.94 3.05 o -3 12 0 790.55 812.51 23.31 o -2 12 0 7.62 4.12 3.71 o -1 12 0 0.18 4.12 3.30 o 0 12 0 10.74 7.42 3.71 o 1 12 0 912.08 863.33 34.62 o 2 12 0 152.13 136.81 9.89 o 3 12 0 7.42 0.82 3.71 o 4 12 0 96.73 101.79 9.07 o 5 12 0 559.51 632.97 27.61 o 6 12 0 254.50 281.87 16.07 o 7 12 0 1.51 1.24 4.95 o -4 13 0 23.52 21.02 7.01 o -3 13 0 1.45 6.61 3.46 o -2 13 0 38.66 44.92 7.01 o -1 13 0 100.68 102.61 9.07 o 0 13 0 40.08 34.62 5.77 o 1 13 0 4.61 2.47 3.71 o 2 13 0 0.69 5.36 4.12 o 3 13 0 207.04 225.41 14.01 o 4 13 0 7.72 14.01 5.36 o 5 13 0 0.06 3.71 4.95 o 6 13 0 47.48 58.10 8.65 o -1 14 0 105.60 85.30 9.89 o 0 14 0 25.29 20.60 6.18 o 1 14 0 0.22 6.59 4.95 o 2 14 0 147.54 123.22 11.13 o 3 14 0 261.57 305.36 17.72 o 4 14 0 56.93 58.10 8.24 o 5 14 0 4.90 9.89 6.18 o 6 14 0 2.63 -1.65 6.18 o -5 -14 1 97.80 112.91 11.13 o -4 -14 1 304.26 389.84 20.60 o -3 -14 1 16.97 24.73 7.01 o -2 -14 1 0.06 -1.24 4.12 o -1 -14 1 100.82 105.50 10.30 o 0 -14 1 170.32 155.36 12.36 o 1 -14 1 35.43 39.97 7.83 o -5 -13 1 7.29 9.89 5.36 o -4 -13 1 115.11 141.35 11.54 o -3 -13 1 19.27 16.48 5.36 o -2 -13 1 0.15 0.00 3.71 o -1 -13 1 1.34 6.18 4.12 o 0 -13 1 41.16 40.80 6.59 o 1 -13 1 81.27 74.18 8.24 o 2 -13 1 17.61 20.60 5.77 o 3 -13 1 39.43 40.38 7.01 o 4 -13 1 19.68 26.41 11.33 o -7 -12 1 126.69 168.13 13.19 o -5 -12 1 0.30 -3.71 3.71 o -4 -12 1 252.88 260.44 14.84 o -3 -12 1 809.35 783.80 32.14 o -2 -12 1 62.36 58.93 7.01 o -1 -12 1 4.05 7.83 4.12 o 0 -12 1 35.15 38.74 6.18 o 1 -12 1 682.52 700.55 29.26 o 2 -12 1 20.26 14.42 4.53 o 3 -12 1 141.06 145.03 9.27 o 4 -12 1 9.30 14.74 3.75 o 5 -12 1 104.72 114.33 8.45 o 6 -12 1 9.06 8.24 9.07 o -8 -11 1 107.24 131.87 11.54 o -7 -11 1 22.76 32.14 6.18 o -5 -11 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281.59 279.81 15.25 o 9 -6 1 20.95 21.84 5.77 o 10 -6 1 62.56 66.35 9.48 o -11 -5 1 230.21 241.48 16.07 o -10 -5 1 183.34 160.30 11.54 o -9 -5 1 26.98 26.79 5.77 o -8 -5 1 139.06 139.29 9.48 o -7 -5 1 539.98 528.71 22.25 o -6 -5 1 753.61 693.55 26.79 o -5 -5 1 677.89 619.37 16.48 o -4 -5 1 115.03 131.04 4.95 o -3 -5 1 247.66 340.39 13.60 o -2 -5 1 2470.58 2899.06 95.19 o -1 -5 1 3327.38 3508.95 114.97 o 0 -5 1 458.71 426.63 11.74 o 1 -5 1 7.47 4.95 1.24 o 2 -5 1 222.50 242.31 7.42 o 3 -5 1 464.87 420.33 11.54 o 4 -5 1 2202.14 2278.45 53.98 o 5 -5 1 183.88 168.54 6.18 o 6 -5 1 824.38 853.03 22.25 o 7 -5 1 463.03 440.11 13.19 o 8 -5 1 388.10 381.18 18.54 o 9 -5 1 245.22 271.98 15.25 o 10 -5 1 0.51 5.36 5.77 o -11 -4 1 0.40 2.06 5.77 o -10 -4 1 1.02 4.53 4.12 o -9 -4 1 623.28 626.79 26.79 o -8 -4 1 85.47 80.36 7.42 o -7 -4 1 2.36 3.30 3.30 o -6 -4 1 447.09 465.25 19.37 o -5 -4 1 742.24 704.26 18.13 o -4 -4 1 2870.00 2741.23 63.87 o -3 -4 1 3822.03 3972.96 129.40 o -2 -4 1 59.56 70.06 4.12 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