#------------------------------------------------------------------------------ #$Date: 2020-07-25 08:04:04 +0300 (Sat, 25 Jul 2020) $ #$Revision: 254579 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/22/2022211.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_2022211 _cell_angle_alpha 90.000 _cell_angle_beta 90.487 _cell_angle_gamma 90.000 _cell_length_a 10.0480 _cell_length_b 13.8021 _cell_length_c 10.5435 _exptl_crystal_F_000 664.00 _reflns_d_resolution_high 0.7470 _cod_data_source_file ep30076sup2.hkl _cod_data_source_block 6 _shelx_title ' ja224_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 145.07 _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 12704.81 12257.28 94.33 o 4 0 0 6572.41 6822.94 30.09 o 6 0 0 636.09 677.83 3.54 o 8 0 0 2.09 1.05 0.40 o 10 0 0 112.04 107.41 1.70 o 12 0 0 58.73 61.08 3.57 o 1 1 0 1573.37 1488.44 5.24 o 2 1 0 471.48 476.20 1.60 o 3 1 0 2320.08 2317.05 7.01 o 4 1 0 6.47 1.67 0.11 o 5 1 0 401.84 443.90 1.61 o 6 1 0 0.64 1.51 0.18 o 7 1 0 157.85 179.71 0.93 o 8 1 0 224.24 231.96 1.25 o 9 1 0 29.79 25.25 0.53 o 10 1 0 248.90 252.93 1.99 o 11 1 0 51.06 53.13 1.42 o 12 1 0 183.59 197.79 3.20 o 13 1 0 26.73 27.86 1.88 o 0 2 0 8907.92 7580.00 161.77 o 1 2 0 3437.27 3350.71 12.74 o 2 2 0 1031.63 1007.83 3.42 o 3 2 0 1088.43 1034.75 3.47 o 4 2 0 1435.51 1441.94 4.78 o 5 2 0 90.02 104.07 0.54 o 6 2 0 78.31 77.18 0.50 o 7 2 0 482.79 511.20 2.09 o 8 2 0 0.13 -0.25 0.25 o 9 2 0 18.48 23.49 0.44 o 10 2 0 122.91 116.08 1.39 o 11 2 0 20.27 21.87 0.99 o 12 2 0 2.16 1.35 0.90 o 13 2 0 0.31 0.84 1.16 o 1 3 0 2209.84 2335.88 8.12 o 2 3 0 213.22 206.43 0.84 o 3 3 0 79.93 93.09 0.46 o 4 3 0 902.14 995.35 3.63 o 5 3 0 64.62 75.04 0.47 o 6 3 0 78.93 78.41 0.52 o 7 3 0 92.20 94.11 0.67 o 8 3 0 502.56 505.58 2.29 o 9 3 0 131.88 131.93 1.04 o 10 3 0 175.60 181.52 1.57 o 11 3 0 1.22 -0.57 0.61 o 12 3 0 33.26 36.14 1.50 o 13 3 0 44.30 48.91 2.19 o 0 4 0 116.84 91.90 0.62 o 1 4 0 824.48 942.38 3.41 o 2 4 0 35.70 26.49 0.23 o 3 4 0 197.52 219.01 0.93 o 4 4 0 808.19 821.77 3.14 o 5 4 0 348.90 359.49 1.47 o 6 4 0 156.08 158.50 0.83 o 7 4 0 56.17 46.61 0.48 o 8 4 0 13.26 11.15 0.33 o 9 4 0 8.70 8.03 0.41 o 10 4 0 31.05 26.95 0.75 o 11 4 0 36.00 34.87 0.96 o 12 4 0 0.01 -0.76 0.89 o 13 4 0 5.42 3.37 1.50 o 1 5 0 5.13 8.41 0.15 o 2 5 0 1600.57 1575.17 5.62 o 3 5 0 1632.87 1725.05 6.14 o 4 5 0 7.06 5.82 0.18 o 5 5 0 91.57 119.49 0.70 o 6 5 0 185.77 184.48 0.99 o 7 5 0 185.57 175.89 1.08 o 8 5 0 332.53 322.63 1.77 o 9 5 0 185.41 179.69 1.42 o 10 5 0 100.87 104.72 1.15 o 11 5 0 0.02 0.16 0.61 o 12 5 0 15.04 17.15 0.93 o 0 6 0 1317.37 1245.31 6.35 o 1 6 0 2015.68 2173.05 8.01 o 2 6 0 1616.62 1583.89 5.86 o 3 6 0 6.77 14.42 0.28 o 4 6 0 276.04 301.40 1.34 o 5 6 0 48.34 51.24 0.46 o 6 6 0 384.19 381.86 1.83 o 7 6 0 84.16 73.46 0.69 o 8 6 0 42.05 47.03 0.67 o 9 6 0 70.46 78.33 0.94 o 10 6 0 31.33 33.77 0.74 o 11 6 0 33.20 33.04 0.94 o 12 6 0 18.05 18.45 0.99 o 1 7 0 703.64 694.61 2.68 o 2 7 0 2140.74 2307.65 8.69 o 3 7 0 407.04 436.19 1.86 o 4 7 0 867.29 897.42 3.58 o 5 7 0 234.19 234.52 1.16 o 6 7 0 1380.81 1329.01 5.52 o 7 7 0 54.39 59.80 0.70 o 8 7 0 286.84 288.37 1.93 o 9 7 0 83.24 79.49 1.04 o 10 7 0 39.32 40.51 0.83 o 11 7 0 2.07 1.67 0.55 o 12 7 0 6.43 8.03 0.92 o 0 8 0 249.28 334.57 2.03 o 1 8 0 794.31 827.19 3.27 o 2 8 0 114.23 94.79 0.59 o 3 8 0 389.86 416.70 1.87 o 4 8 0 3.00 4.67 0.20 o 5 8 0 73.71 77.78 0.60 o 6 8 0 89.79 89.10 0.78 o 7 8 0 39.61 37.52 0.63 o 8 8 0 38.77 39.74 0.79 o 9 8 0 0.10 -0.30 0.51 o 10 8 0 5.29 6.94 0.56 o 11 8 0 23.31 20.44 0.84 o 12 8 0 14.82 17.49 1.09 o 1 9 0 927.11 989.95 4.09 o 2 9 0 16.30 14.76 0.27 o 3 9 0 1.18 2.74 0.22 o 4 9 0 59.93 60.50 0.54 o 5 9 0 23.66 25.11 0.41 o 6 9 0 13.09 11.17 0.39 o 7 9 0 95.11 78.90 0.89 o 8 9 0 233.23 212.59 1.70 o 9 9 0 16.02 14.76 0.68 o 10 9 0 14.72 15.68 0.65 o 11 9 0 4.35 5.03 0.80 o 0 10 0 78.28 77.17 0.88 o 1 10 0 513.59 558.34 2.49 o 2 10 0 282.75 266.13 1.30 o 3 10 0 125.81 131.80 0.90 o 4 10 0 229.39 222.67 1.23 o 5 10 0 6.32 8.39 0.34 o 6 10 0 148.61 147.34 1.20 o 7 10 0 4.54 1.78 0.44 o 8 10 0 1.48 2.09 0.50 o 9 10 0 73.55 70.99 1.21 o 10 10 0 1.41 1.08 0.55 o 11 10 0 31.53 27.40 1.11 o 1 11 0 19.45 19.52 0.40 o 2 11 0 36.26 38.59 0.58 o 3 11 0 4.89 5.32 0.39 o 4 11 0 2.00 1.72 0.27 o 5 11 0 80.00 76.32 0.86 o 6 11 0 20.70 19.47 0.56 o 7 11 0 98.34 92.10 1.09 o 8 11 0 61.46 59.91 1.07 o 9 11 0 12.70 13.65 0.77 o 10 11 0 23.31 20.37 0.94 o 0 12 0 303.59 276.24 2.27 o 1 12 0 185.17 189.00 1.22 o 2 12 0 278.83 252.92 1.68 o 3 12 0 9.95 5.46 0.35 o 4 12 0 66.76 60.37 0.77 o 5 12 0 13.08 14.43 0.48 o 6 12 0 29.30 33.97 0.71 o 7 12 0 26.62 26.14 0.76 o 8 12 0 0.41 0.16 0.59 o 9 12 0 29.42 30.06 1.01 o 10 12 0 3.93 3.13 0.77 o 1 13 0 83.29 83.27 1.05 o 2 13 0 36.10 33.58 0.69 o 3 13 0 52.45 53.26 0.90 o 4 13 0 16.45 15.99 0.52 o 5 13 0 45.87 51.51 1.11 o 6 13 0 5.60 4.40 0.48 o 7 13 0 58.02 62.60 1.06 o 8 13 0 21.72 27.75 0.99 o 9 13 0 2.70 2.02 0.72 o 0 14 0 254.34 264.68 3.23 o 1 14 0 132.19 128.90 1.31 o 2 14 0 254.66 241.33 2.04 o 3 14 0 0.37 -0.28 0.51 o 4 14 0 5.13 3.81 0.69 o 5 14 0 12.27 14.40 0.72 o 6 14 0 21.58 24.65 0.94 o 7 14 0 3.81 3.11 0.52 o 8 14 0 0.70 0.87 0.83 o 1 15 0 0.59 0.36 0.60 o 2 15 0 15.30 12.33 0.66 o 3 15 0 5.69 6.37 0.70 o 4 15 0 25.98 27.89 1.00 o 5 15 0 9.51 10.02 0.83 o 6 15 0 19.54 19.92 0.90 o 7 15 0 39.94 37.77 1.20 o 0 16 0 58.67 68.05 1.98 o 1 16 0 4.77 5.56 0.74 o 2 16 0 10.15 11.53 0.62 o 3 16 0 1.95 2.69 0.74 o 4 16 0 4.43 4.51 0.77 o 5 16 0 1.04 0.56 0.90 o 6 16 0 139.04 151.33 2.62 o 1 17 0 0.31 0.28 0.78 o 2 17 0 3.95 5.60 0.96 o 3 17 0 39.38 38.41 1.49 o 4 17 0 21.10 21.65 1.15 o 5 17 0 36.19 32.54 1.42 o 0 18 0 2.74 4.10 1.58 o 1 18 0 131.57 139.24 2.32 o 2 18 0 3.46 4.99 1.10 o 3 18 0 52.55 55.76 2.18 o 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0.40 o 10 1 1 12.28 12.41 0.58 o 11 1 1 89.58 97.24 1.50 o 12 1 1 0.10 -0.57 0.85 o 13 1 1 10.68 10.09 1.29 o -13 2 1 24.26 24.46 2.06 o -12 2 1 2.12 3.60 0.99 o -11 2 1 0.43 1.78 0.68 o -10 2 1 87.61 74.14 1.08 o -9 2 1 0.27 0.36 0.36 o -8 2 1 14.07 11.89 0.35 o -7 2 1 773.86 782.10 3.03 o -6 2 1 0.44 3.56 0.17 o -5 2 1 2116.20 2249.70 8.02 o -4 2 1 13.79 10.91 0.17 o -3 2 1 5617.17 5749.22 19.02 o -2 2 1 138.40 143.40 0.68 o -1 2 1 21046.56 19872.11 268.02 o 0 2 1 1.02 2.52 0.09 o 1 2 1 9742.85 9602.49 37.57 o 2 2 1 16777.98 16794.01 69.73 o 3 2 1 465.04 459.66 1.58 o 4 2 1 137.84 128.01 0.56 o 5 2 1 926.87 1031.32 3.60 o 6 2 1 7.42 10.68 0.23 o 7 2 1 105.55 99.45 0.67 o 8 2 1 33.67 28.70 0.49 o 9 2 1 258.55 247.32 1.51 o 10 2 1 81.55 88.62 1.06 o 11 2 1 2.48 2.30 0.55 o 12 2 1 0.12 -1.04 1.04 o 13 2 1 1.06 2.43 1.51 o -13 3 1 12.13 13.40 1.36 o -12 3 1 30.42 30.06 1.35 o -11 3 1 102.60 99.86 1.51 o -10 3 1 29.34 25.42 0.73 o -9 3 1 63.00 59.22 0.69 o -8 3 1 159.03 146.31 0.89 o -7 3 1 52.44 54.46 0.47 o -6 3 1 19.36 26.53 0.36 o -5 3 1 315.04 313.65 1.32 o -4 3 1 434.37 421.69 1.69 o -3 3 1 156.55 182.28 0.80 o -2 3 1 9225.62 9419.89 40.42 o -1 3 1 4008.97 3906.89 18.99 o 0 3 1 753.55 720.18 2.57 o 1 3 1 130.09 115.90 0.45 o 2 3 1 3371.71 3485.38 11.01 o 3 3 1 302.65 255.07 0.92 o 4 3 1 18.52 17.35 0.22 o 5 3 1 0.11 0.23 0.15 o 6 3 1 9.65 10.64 0.25 o 7 3 1 1338.70 1398.46 5.44 o 8 3 1 98.72 105.98 0.77 o 9 3 1 378.37 395.48 2.22 o 10 3 1 0.17 -0.53 0.53 o 11 3 1 67.24 68.39 1.51 o 12 3 1 14.18 11.78 1.26 o 13 3 1 2.61 3.91 1.45 o -13 4 1 7.44 9.17 1.52 o -12 4 1 4.26 3.52 0.87 o -11 4 1 10.83 16.06 0.76 o -10 4 1 1.60 0.37 0.44 o -9 4 1 13.68 14.98 0.43 o -8 4 1 1.63 1.50 0.28 o -7 4 1 787.46 762.59 3.29 o -6 4 1 241.74 236.87 1.18 o -5 4 1 2444.70 2512.54 9.76 o -4 4 1 353.07 342.15 1.50 o -3 4 1 2578.51 2632.77 9.47 o -2 4 1 3054.34 3224.27 12.24 o -1 4 1 2783.55 2654.47 9.82 o 0 4 1 1452.93 1353.01 4.70 o 1 4 1 718.33 802.69 2.69 o 2 4 1 335.54 385.47 1.30 o 3 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0.56 o -10 6 1 56.03 48.98 0.81 o -9 6 1 239.38 248.19 1.98 o -8 6 1 98.77 94.44 0.91 o -7 6 1 220.19 212.67 1.25 o -6 6 1 742.29 745.94 3.28 o -5 6 1 213.04 226.70 1.16 o -4 6 1 312.79 358.08 1.57 o -3 6 1 813.69 856.53 3.82 o -2 6 1 2551.65 2762.12 10.51 o -1 6 1 1410.32 1421.16 5.47 o 0 6 1 0.09 -0.10 0.13 o 1 6 1 1032.69 1159.13 4.13 o 2 6 1 362.58 384.77 1.47 o 3 6 1 416.38 446.63 1.73 o 4 6 1 145.16 132.77 0.69 o 5 6 1 1035.19 1081.71 4.35 o 6 6 1 133.22 136.71 0.83 o 7 6 1 833.18 815.20 3.50 o 8 6 1 5.50 4.57 0.38 o 9 6 1 45.16 43.67 0.86 o 10 6 1 2.20 0.56 0.50 o 11 6 1 35.68 37.95 0.95 o 12 6 1 3.01 3.42 0.82 o -12 7 1 12.09 13.28 0.86 o -11 7 1 2.68 1.68 0.57 o -10 7 1 35.85 35.30 0.75 o -9 7 1 0.50 -0.45 0.45 o -8 7 1 36.11 29.49 0.62 o -7 7 1 172.83 177.24 1.18 o -6 7 1 569.52 585.62 2.77 o -5 7 1 206.21 216.00 1.14 o -4 7 1 615.15 621.51 2.64 o -3 7 1 44.54 35.92 0.40 o -2 7 1 1.60 2.45 0.17 o -1 7 1 286.20 348.71 1.53 o 0 7 1 125.83 125.17 0.62 o 1 7 1 139.83 208.31 0.91 o 2 7 1 876.08 946.02 3.66 o 3 7 1 113.90 94.28 0.54 o 4 7 1 41.54 40.49 0.39 o 5 7 1 66.43 70.70 0.55 o 6 7 1 543.16 538.69 2.48 o 7 7 1 440.89 443.30 2.27 o 8 7 1 345.39 333.54 2.08 o 9 7 1 54.15 52.44 0.97 o 10 7 1 2.95 1.71 0.57 o 11 7 1 12.05 14.85 0.79 o 12 7 1 37.44 36.94 1.24 o -12 8 1 2.71 3.50 0.78 o -11 8 1 44.74 49.03 0.98 o -10 8 1 32.36 33.99 0.86 o -9 8 1 0.86 1.69 0.50 o -8 8 1 0.61 -0.43 0.43 o -7 8 1 141.08 143.64 1.10 o -6 8 1 147.88 155.82 1.06 o -5 8 1 66.67 56.31 0.54 o -4 8 1 158.94 173.70 1.03 o -3 8 1 183.34 178.11 1.00 o -2 8 1 1120.18 1218.59 4.97 o -1 8 1 842.34 865.09 3.63 o 0 8 1 1310.36 1415.61 5.65 o 1 8 1 48.82 51.94 0.42 o 2 8 1 96.83 91.18 0.59 o 3 8 1 261.01 272.78 1.20 o 4 8 1 0.55 -0.16 0.18 o 5 8 1 21.75 22.30 0.36 o 6 8 1 631.22 586.32 2.66 o 7 8 1 43.82 33.93 0.57 o 8 8 1 218.16 205.90 1.79 o 9 8 1 19.85 17.81 0.67 o 10 8 1 14.16 12.94 0.72 o 11 8 1 5.70 6.13 0.74 o 12 8 1 0.99 2.02 0.92 o -11 9 1 0.08 0.36 0.62 o -10 9 1 54.28 52.05 1.05 o -9 9 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