#------------------------------------------------------------------------------ #$Date: 2025-03-26 05:11:03 +0200 (Wed, 26 Mar 2025) $ #$Revision: 298597 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/27/2312794.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_2312794 _cell_angle_alpha 90.000 _cell_angle_beta 90.723 _cell_angle_gamma 90.000 _cell_length_a 18.7689 _cell_length_b 19.9213 _cell_length_c 7.2259 _exptl_crystal_F_000 1184.00 _reflns_d_resolution_high 0.8201 _cod_data_source_file aw50984CN3Tsup4.hkl _cod_data_source_block 4CN3T _shelx_title ' 4cn3t_a_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 331.69 _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 2 0 0 9165.12 10341.30 624.55 o 3 0 0 3307.28 2689.31 151.20 o 4 0 0 20192.69 21929.28 1205.89 o 5 0 0 26018.16 29763.24 1792.36 o 6 0 0 4159.65 3946.63 241.41 o 7 0 0 5175.79 4855.63 294.20 o 8 0 0 2339.72 2838.11 165.96 o 9 0 0 11131.93 10565.30 626.25 o 10 0 0 88.44 93.97 29.67 o 11 0 0 506.16 778.49 69.08 o 12 0 0 1422.56 1931.27 142.93 o 13 0 0 8.98 35.15 40.17 o 14 0 0 22.03 97.22 42.22 o 15 0 0 80.40 98.66 51.10 o 16 0 0 185.40 580.64 127.83 o 17 0 0 0.24 -51.47 79.72 o 18 0 0 669.43 443.77 222.95 o 19 0 0 2.19 50.37 75.80 o 20 0 0 34.21 136.54 83.81 o 21 0 0 14.10 144.53 87.88 o 22 0 0 0.04 -71.24 71.24 o 2 1 0 4.81 11.22 7.45 o 3 1 0 13460.05 12425.63 530.60 o 4 1 0 2230.01 2233.20 91.16 o 5 1 0 386.36 713.36 57.21 o 6 1 0 1712.56 1847.88 73.76 o 7 1 0 1575.76 1359.40 57.62 o 8 1 0 3432.31 3065.86 120.82 o 9 1 0 232.07 276.52 24.05 o 10 1 0 818.51 805.00 41.23 o 11 1 0 0.23 -18.99 25.58 o 12 1 0 164.11 175.35 30.55 o 13 1 0 64.62 33.67 28.88 o 14 1 0 0.10 -31.15 31.15 o 15 1 0 45.39 89.15 32.96 o 16 1 0 0.11 55.55 36.49 o 17 1 0 20.91 2.51 52.42 o 18 1 0 136.09 114.37 61.62 o 19 1 0 0.31 -49.59 49.59 o 20 1 0 3.14 146.80 58.53 o 21 1 0 1.37 -55.63 60.34 o 22 1 0 5.09 128.84 65.28 o 0 2 0 9950.55 12117.66 729.07 o 1 2 0 1450.39 1370.85 53.86 o 2 2 0 19.70 35.24 8.48 o 3 2 0 1089.95 1240.95 45.75 o 4 2 0 185.16 210.55 35.79 o 5 2 0 1829.98 1569.52 68.80 o 6 2 0 2658.26 2196.13 90.09 o 7 2 0 17.28 0.00 18.68 o 8 2 0 2075.37 2088.10 83.51 o 9 2 0 508.14 488.27 29.12 o 10 2 0 327.78 295.03 27.28 o 11 2 0 1.20 -13.65 25.58 o 12 2 0 22.58 44.18 33.27 o 13 2 0 58.17 97.32 29.43 o 14 2 0 73.25 85.39 32.49 o 15 2 0 142.73 212.13 36.51 o 16 2 0 4.10 -32.33 32.33 o 17 2 0 34.50 -34.45 34.45 o 18 2 0 65.05 36.49 50.38 o 19 2 0 229.94 281.42 55.28 o 20 2 0 17.68 -34.60 53.44 o 21 2 0 0.43 -69.13 69.13 o 22 2 0 1.60 -43.47 65.20 o 1 3 0 14615.50 15407.09 555.49 o 2 3 0 1563.81 1776.51 64.55 o 3 3 0 70.20 89.06 19.09 o 4 3 0 0.16 -3.61 19.07 o 5 3 0 2651.99 2512.96 91.17 o 6 3 0 423.87 573.48 29.53 o 7 3 0 8583.84 7164.94 291.15 o 8 3 0 1158.66 1150.62 51.01 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0.06 -51.24 51.24 o 22 4 0 0.18 58.61 60.81 o 1 5 0 43.71 57.94 16.33 o 2 5 0 1006.25 1466.88 59.28 o 3 5 0 1145.50 1475.46 61.29 o 4 5 0 1353.29 1399.49 53.63 o 5 5 0 9.19 -14.44 14.44 o 6 5 0 153.86 129.77 17.83 o 7 5 0 1833.94 1778.06 67.61 o 8 5 0 10.79 -17.81 17.81 o 9 5 0 44.38 1.26 20.64 o 10 5 0 76.47 89.25 19.78 o 11 5 0 42.70 56.03 26.06 o 12 5 0 173.41 312.22 33.45 o 13 5 0 61.72 41.44 29.27 o 14 5 0 277.56 205.80 33.07 o 15 5 0 117.92 158.25 35.48 o 16 5 0 0.30 -35.47 39.39 o 17 5 0 123.53 193.89 47.80 o 18 5 0 157.42 168.08 58.17 o 19 5 0 2.22 1.73 44.80 o 20 5 0 4.59 27.07 52.57 o 21 5 0 2.72 -55.55 55.55 o 22 5 0 0.00 -60.34 60.34 o 0 6 0 4592.11 4432.85 249.18 o 1 6 0 5083.45 4716.09 171.95 o 2 6 0 2867.22 3046.16 110.35 o 3 6 0 872.81 668.40 31.87 o 4 6 0 10061.97 9108.81 357.48 o 5 6 0 1294.29 1492.21 59.43 o 6 6 0 2068.25 1961.74 68.30 o 7 6 0 2823.71 2780.97 108.01 o 8 6 0 381.36 262.51 23.51 o 9 6 0 188.49 259.51 24.11 o 10 6 0 214.21 186.87 25.29 o 11 6 0 287.03 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134.42 o 3 8 0 502.77 575.87 34.73 o 4 8 0 1227.20 1670.52 67.01 o 5 8 0 815.03 1017.17 44.88 o 6 8 0 261.68 239.61 23.97 o 7 8 0 898.73 919.56 42.27 o 8 8 0 153.15 167.26 22.38 o 9 8 0 181.23 155.73 24.74 o 10 8 0 35.75 102.18 23.15 o 11 8 0 253.13 294.57 35.19 o 12 8 0 280.01 168.74 34.56 o 13 8 0 21.24 65.76 32.88 o 14 8 0 167.20 223.29 59.90 o 15 8 0 3.03 -30.21 35.07 o 16 8 0 15.63 23.15 38.76 o 17 8 0 1.12 153.00 56.18 o 18 8 0 18.25 -44.02 44.02 o 19 8 0 24.11 84.35 54.22 o 20 8 0 6.47 28.64 59.48 o 21 8 0 4.94 59.71 66.14 o 1 9 0 651.21 691.33 34.13 o 2 9 0 722.63 955.80 41.16 o 3 9 0 505.92 637.87 33.69 o 4 9 0 3973.76 4086.94 147.75 o 5 9 0 45.34 65.46 21.11 o 6 9 0 626.01 845.12 41.02 o 7 9 0 658.68 838.96 43.70 o 8 9 0 854.82 1012.29 52.48 o 9 9 0 0.41 35.54 22.44 o 10 9 0 164.94 192.46 27.40 o 11 9 0 141.13 178.77 41.92 o 12 9 0 35.67 100.29 35.39 o 13 9 0 296.60 439.74 47.84 o 14 9 0 47.62 77.22 41.04 o 15 9 0 211.36 175.34 39.73 o 16 9 0 21.65 8.55 70.39 o 17 9 0 0.39 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0 250.19 248.49 35.18 o 3 17 0 557.75 613.28 42.77 o 4 17 0 867.03 865.60 57.85 o 5 17 0 60.37 -32.41 35.94 o 6 17 0 339.75 125.22 49.33 o 7 17 0 76.47 168.43 57.76 o 8 17 0 0.06 -6.04 43.39 o 9 17 0 1.59 13.65 47.78 o 10 17 0 9.24 -23.93 73.36 o 11 17 0 181.23 433.91 77.64 o 12 17 0 19.21 20.09 71.25 o 13 17 0 57.83 196.90 110.57 o 14 17 0 0.00 -17.26 146.80 o 15 17 0 11.41 44.88 71.72 o 16 17 0 78.62 246.43 95.04 o 0 18 0 1385.83 1729.30 140.99 o 1 18 0 33.36 73.14 39.71 o 2 18 0 277.33 260.60 43.12 o 3 18 0 96.42 141.67 37.52 o 4 18 0 49.09 87.50 34.76 o 5 18 0 5.80 -29.27 37.82 o 6 18 0 39.10 96.52 49.12 o 7 18 0 3.03 63.16 60.97 o 8 18 0 7.81 79.96 56.81 o 9 18 0 22.62 71.17 58.14 o 10 18 0 31.66 40.57 76.12 o 11 18 0 28.70 -68.43 68.43 o 12 18 0 48.85 76.36 80.59 o 13 18 0 6.29 -25.19 76.35 o 14 18 0 36.14 -2.12 70.55 o 15 18 0 2.55 43.39 81.05 o 1 19 0 1.93 -38.21 38.21 o 2 19 0 256.82 228.29 39.97 o 3 19 0 284.74 212.21 41.86 o 4 19 0 345.61 288.84 50.35 o 5 19 0 1.40 60.73 44.25 o 6 19 0 42.55 96.52 50.46 o 7 19 0 66.62 116.38 59.02 o 8 19 0 120.91 18.52 112.95 o 9 19 0 3.17 -60.26 60.26 o 10 19 0 82.87 205.94 115.76 o 11 19 0 4.77 134.25 74.85 o 12 19 0 0.03 -36.80 98.63 o 13 19 0 0.66 -87.09 87.09 o 14 19 0 9.96 77.76 87.17 o 0 20 0 1.37 16.08 67.01 o 1 20 0 17.73 123.27 46.61 o 2 20 0 334.96 338.07 43.99 o 3 20 0 2.35 40.02 41.90 o 4 20 0 82.36 53.21 49.68 o 5 20 0 243.30 367.02 51.35 o 6 20 0 55.79 207.18 64.43 o 7 20 0 60.78 71.02 53.60 o 8 20 0 51.23 107.59 69.53 o 9 20 0 14.44 26.76 57.59 o 10 20 0 0.06 120.36 68.65 o 11 20 0 0.00 -76.58 76.58 o 12 20 0 39.86 108.06 129.71 o 1 21 0 6.90 42.61 58.06 o 2 21 0 1.22 -55.71 55.71 o 3 21 0 19.50 -59.64 59.64 o 4 21 0 123.89 139.80 51.26 o 5 21 0 19.41 -8.55 51.71 o 6 21 0 2.67 -15.22 56.42 o 7 21 0 33.46 -10.52 57.13 o 8 21 0 3.43 -6.51 56.34 o 9 21 0 2.25 -61.75 61.75 o 10 21 0 0.90 -11.69 84.58 o 11 21 0 5.26 291.49 158.50 o 0 22 0 74.98 235.83 360.30 o 1 22 0 2.43 -12.63 66.93 o 2 22 0 22.85 115.43 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