#------------------------------------------------------------------------------ #$Date: 2021-08-11 05:15:44 +0300 (Wed, 11 Aug 2021) $ #$Revision: 268023 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/38/2243896.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_2243896 _cell_angle_alpha 90.000 _cell_angle_beta 97.256 _cell_angle_gamma 90.000 _cell_length_a 11.7991 _cell_length_b 18.6907 _cell_length_c 22.4744 _exptl_crystal_F_000 2384.00 _reflns_d_resolution_high 0.8001 _cod_data_source_file jq20082sup3.hkl _cod_data_source_block 2 _shelx_title ' CC2109_0m_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 450.34 _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 29869.32 30310.38 349.47 o 3 0 0 29491.03 32403.56 379.21 o 4 0 0 64627.84 65808.89 821.59 o 5 0 0 88095.21 90557.19 1037.81 o 6 0 0 1366.25 1220.46 53.06 o 7 0 0 12195.94 12395.61 180.33 o 8 0 0 540.55 647.46 47.31 o 9 0 0 198.98 174.07 45.39 o 10 0 0 729.13 808.27 72.83 o 11 0 0 6939.55 7160.73 214.04 o 12 0 0 654.00 866.90 97.22 o 13 0 0 2755.99 2836.06 162.92 o 14 0 0 1143.54 1372.07 214.51 o 2 1 0 95842.46 95338.43 999.93 o 3 1 0 48278.25 49081.69 399.00 o 4 1 0 5859.96 5288.52 61.49 o 5 1 0 714.22 898.26 30.65 o 6 1 0 334.81 358.54 26.14 o 7 1 0 6109.62 5757.30 79.09 o 8 1 0 5154.05 5198.77 75.68 o 9 1 0 7057.72 7003.28 142.19 o 10 1 0 2422.34 2335.24 91.82 o 11 1 0 2819.94 2916.90 104.61 o 12 1 0 196.22 108.87 53.61 o 13 1 0 7172.94 7279.13 182.12 o 14 1 0 22.04 -6.22 67.54 o 1 2 0 2072.42 2216.53 31.67 o 2 2 0 30.30 123.81 15.05 o 3 2 0 6238.02 6046.55 93.22 o 4 2 0 12358.66 13430.81 123.76 o 5 2 0 22019.15 22744.92 200.60 o 6 2 0 1609.11 1312.56 38.94 o 7 2 0 7253.60 6825.81 84.14 o 8 2 0 2555.51 2674.08 71.80 o 9 2 0 5.62 -22.50 30.08 o 10 2 0 26.85 45.72 41.21 o 11 2 0 11519.73 11195.80 216.59 o 12 2 0 74.23 175.53 60.56 o 13 2 0 229.42 171.29 59.29 o 14 2 0 620.43 627.18 70.80 o 1 3 0 126.90 252.48 26.11 o 2 3 0 1412.91 1573.01 29.20 o 3 3 0 15873.47 17475.33 158.43 o 4 3 0 2812.61 2926.62 44.71 o 5 3 0 30.87 37.89 20.53 o 6 3 0 920.91 889.91 32.31 o 7 3 0 2862.58 2963.74 57.58 o 8 3 0 1102.55 1243.79 41.79 o 9 3 0 2160.72 2259.65 64.69 o 10 3 0 1982.71 2042.92 79.24 o 11 3 0 5.25 -25.76 45.00 o 12 3 0 2706.44 2649.47 108.10 o 13 3 0 1356.64 1316.94 81.71 o 14 3 0 135.78 180.67 65.51 o 0 4 0 67107.80 66689.83 2264.44 o 1 4 0 5970.02 6083.20 90.72 o 2 4 0 7608.44 8031.66 76.16 o 3 4 0 179.91 311.77 18.33 o 4 4 0 1247.66 1608.41 35.96 o 5 4 0 60.76 23.10 20.35 o 6 4 0 1375.36 1585.87 41.97 o 7 4 0 60.45 59.51 23.34 o 8 4 0 5733.74 5583.78 83.16 o 9 4 0 66.71 132.42 39.84 o 10 4 0 179.57 233.60 40.53 o 11 4 0 34.47 66.95 44.04 o 12 4 0 3094.74 2978.66 110.62 o 13 4 0 1329.82 1206.61 87.72 o 14 4 0 730.92 726.83 85.23 o 1 5 0 52170.51 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3973.74 78.25 o 5 12 0 1821.51 1726.12 61.11 o 6 12 0 4.98 -14.12 35.10 o 7 12 0 7820.36 7481.03 129.13 o 8 12 0 11792.49 11441.57 173.10 o 9 12 0 495.69 509.41 37.25 o 10 12 0 5504.85 5183.86 96.37 o 11 12 0 135.31 239.51 43.67 o 12 12 0 1468.21 1676.30 85.32 o 1 13 0 12969.69 12965.18 130.24 o 2 13 0 3.98 15.26 27.64 o 3 13 0 1139.09 1214.30 46.80 o 4 13 0 476.69 591.47 42.40 o 5 13 0 9076.11 9240.57 143.47 o 6 13 0 6368.14 6306.96 137.25 o 7 13 0 2258.04 2215.88 83.39 o 8 13 0 982.95 1145.01 65.77 o 9 13 0 1258.23 1306.83 72.54 o 10 13 0 5715.98 5614.73 95.54 o 11 13 0 598.84 719.55 54.03 o 12 13 0 3454.73 3487.22 108.27 o 0 14 0 6510.57 6384.15 121.52 o 1 14 0 2846.03 2950.16 54.52 o 2 14 0 1133.85 1103.57 46.01 o 3 14 0 3753.76 3812.06 83.90 o 4 14 0 5387.69 5289.26 123.31 o 5 14 0 4813.33 4561.39 109.76 o 6 14 0 484.50 495.55 50.43 o 7 14 0 372.07 404.51 61.16 o 8 14 0 3776.90 3666.87 104.84 o 9 14 0 38.87 60.85 45.20 o 10 14 0 2068.18 2319.15 89.78 o 11 14 0 1.96 -41.04 58.04 o 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