#------------------------------------------------------------------------------ #$Date: 2023-10-20 05:08:11 +0300 (Fri, 20 Oct 2023) $ #$Revision: 287051 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/29/2022921.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_2022921 _cell_angle_alpha 72.143 _cell_angle_beta 73.252 _cell_angle_gamma 68.004 _cell_length_a 7.7421 _cell_length_b 10.1612 _cell_length_c 10.1749 _exptl_crystal_F_000 368.00 _reflns_d_resolution_high 0.7827 _cod_data_source_file hb8078Isup2.hkl _cod_data_source_block I _shelx_title ' amm11_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 183.15 _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 3347.79 3397.92 17.62 o 2 0 0 2896.31 2956.68 17.11 o 3 0 0 254.97 336.07 4.27 o 4 0 0 2465.36 2438.26 25.58 o 5 0 0 2817.61 2867.17 15.92 o 6 0 0 1715.73 1701.08 12.16 o 7 0 0 512.00 512.67 8.81 o 8 0 0 48.81 49.84 1.38 o -8 1 0 16.61 19.21 0.56 o -7 1 0 58.24 75.22 1.24 o -6 1 0 214.19 200.76 2.68 o -5 1 0 220.82 218.09 2.16 o -4 1 0 50.74 36.44 0.92 o -3 1 0 45.37 39.76 1.72 o -2 1 0 1276.65 1318.37 10.90 o -1 1 0 8240.95 8593.67 124.85 o 0 1 0 3810.39 3852.31 172.00 o 1 1 0 3033.45 2860.03 21.38 o 2 1 0 3.16 3.89 0.79 o 3 1 0 210.39 203.84 2.85 o 4 1 0 5273.70 5345.97 69.03 o 5 1 0 2572.08 2519.46 27.54 o 6 1 0 1840.26 1841.19 8.74 o 7 1 0 23.28 30.88 1.05 o 8 1 0 48.86 55.16 1.07 o 9 1 0 303.04 288.61 5.42 o -8 2 0 55.51 57.59 1.13 o -7 2 0 13.36 18.44 0.62 o -6 2 0 95.79 112.91 1.24 o -5 2 0 1118.56 1131.77 7.57 o -4 2 0 1194.16 1199.62 14.90 o -3 2 0 1328.28 1432.24 16.46 o -2 2 0 82.65 79.31 1.94 o -1 2 0 4.21 7.53 0.95 o 0 2 0 116.96 137.70 2.65 o 1 2 0 246.53 236.89 3.12 o 2 2 0 2162.24 2295.05 15.91 o 3 2 0 107.17 116.97 3.61 o 4 2 0 49.98 46.61 1.52 o 5 2 0 578.62 580.85 4.83 o 6 2 0 122.75 117.63 1.48 o 7 2 0 3.81 4.54 0.77 o 8 2 0 23.53 26.92 0.83 o 9 2 0 86.33 80.23 1.36 o -7 3 0 54.69 53.96 0.99 o -6 3 0 1332.31 1353.22 11.33 o -5 3 0 2391.80 2417.26 35.41 o -4 3 0 1708.70 1658.44 21.30 o -3 3 0 287.07 259.56 2.37 o -2 3 0 2142.84 2274.66 18.16 o -1 3 0 5377.94 5569.52 36.73 o 0 3 0 4893.85 4924.72 45.95 o 1 3 0 33544.24 33269.21 207.48 o 2 3 0 262.89 253.69 4.42 o 3 3 0 0.07 1.47 0.72 o 4 3 0 317.83 276.40 5.11 o 5 3 0 884.18 825.40 5.80 o 6 3 0 740.20 735.28 9.77 o 7 3 0 177.55 173.55 1.92 o 8 3 0 50.97 52.63 1.49 o 9 3 0 42.96 38.54 0.65 o -7 4 0 104.39 108.10 2.15 o -6 4 0 524.87 551.83 6.50 o -5 4 0 1271.23 1281.75 10.67 o -4 4 0 431.06 425.62 5.73 o -3 4 0 94.13 81.81 1.36 o -2 4 0 1248.07 1244.86 11.30 o -1 4 0 3590.85 3776.23 37.51 o 0 4 0 5895.32 5942.26 68.20 o 1 4 0 6940.73 7001.30 31.51 o 2 4 0 158.41 137.46 3.68 o 3 4 0 595.99 592.74 7.19 o 4 4 0 1407.90 1328.45 8.81 o 5 4 0 4694.83 4354.21 41.08 o 6 4 0 779.84 708.98 10.66 o 7 4 0 376.54 388.67 3.18 o 8 4 0 52.37 55.65 1.31 o 9 4 0 228.08 214.32 4.46 o -7 5 0 24.42 19.24 1.48 o -6 5 0 0.08 0.73 0.32 o -5 5 0 0.50 1.10 0.38 o -4 5 0 51.62 45.94 0.88 o -3 5 0 458.42 454.53 5.28 o -2 5 0 490.36 491.03 4.70 o -1 5 0 580.69 578.16 6.35 o 0 5 0 635.34 669.92 9.93 o 1 5 0 1067.60 1156.03 8.24 o 2 5 0 30.84 39.10 2.05 o 3 5 0 1502.59 1620.57 18.15 o 4 5 0 844.50 826.14 10.01 o 5 5 0 757.98 727.12 15.48 o 6 5 0 1068.13 1013.08 10.63 o 7 5 0 77.11 74.94 1.20 o 8 5 0 35.33 31.80 0.78 o 9 5 0 77.33 68.77 1.00 o -6 6 0 109.79 94.54 1.15 o -5 6 0 535.35 533.52 6.88 o -4 6 0 802.84 827.96 8.81 o -3 6 0 216.94 219.87 2.89 o -2 6 0 18.60 20.32 0.89 o -1 6 0 1069.86 1088.97 5.26 o 0 6 0 719.89 672.36 7.78 o 1 6 0 535.90 507.09 5.77 o 2 6 0 2385.66 2407.65 33.58 o 3 6 0 13.06 8.18 0.60 o 4 6 0 6.54 7.64 0.78 o 5 6 0 0.52 2.21 0.71 o 6 6 0 29.47 25.19 1.04 o 7 6 0 28.74 25.67 0.70 o 8 6 0 17.10 15.42 0.63 o 9 6 0 95.09 79.34 0.98 o -5 7 0 654.88 599.38 14.80 o -4 7 0 659.07 655.65 9.60 o -3 7 0 3.72 5.23 0.55 o -2 7 0 33.44 33.64 0.79 o -1 7 0 1889.72 1864.79 17.98 o 0 7 0 1934.91 1991.65 20.17 o 1 7 0 1148.71 1134.08 6.54 o 2 7 0 1011.30 1025.19 7.15 o 3 7 0 210.00 234.41 3.58 o 4 7 0 596.42 591.66 9.47 o 5 7 0 663.56 645.60 9.75 o 6 7 0 677.04 654.88 14.13 o 7 7 0 45.03 41.15 0.97 o 8 7 0 3.66 6.11 0.49 o 9 7 0 50.01 31.96 1.53 o -4 8 0 43.90 41.16 0.77 o -3 8 0 30.02 28.91 0.85 o -2 8 0 550.37 566.53 3.88 o -1 8 0 856.30 862.41 7.62 o 0 8 0 1024.87 1071.93 9.23 o 1 8 0 236.04 248.13 2.78 o 2 8 0 249.52 278.51 3.70 o 3 8 0 140.40 123.48 1.28 o 4 8 0 1308.69 1292.90 18.06 o 5 8 0 660.46 659.08 9.17 o 6 8 0 441.30 439.46 13.31 o 7 8 0 90.01 88.29 1.21 o 8 8 0 3.42 2.83 0.47 o -3 9 0 127.81 116.81 4.20 o -2 9 0 141.90 144.45 1.58 o -1 9 0 0.18 1.01 0.48 o 0 9 0 44.39 34.17 0.98 o 1 9 0 0.49 4.88 0.63 o 2 9 0 70.39 56.81 1.49 o 3 9 0 371.88 348.10 4.91 o 4 9 0 194.24 181.54 4.17 o 5 9 0 50.21 50.96 1.16 o 6 9 0 24.25 28.01 0.99 o 7 9 0 1.18 1.66 0.46 o 8 9 0 27.49 14.17 1.16 o -2 10 0 58.75 55.17 1.46 o -1 10 0 10.83 8.32 0.58 o 0 10 0 495.96 492.46 7.25 o 1 10 0 383.11 399.21 4.57 o 2 10 0 44.84 34.75 0.93 o 3 10 0 82.96 75.17 1.90 o 4 10 0 52.75 65.30 1.12 o 5 10 0 61.84 64.30 1.42 o 6 10 0 38.24 35.55 1.21 o 7 10 0 55.51 45.80 0.82 o -1 11 0 355.55 310.68 2.44 o 0 11 0 491.91 480.96 16.22 o 1 11 0 158.52 175.07 5.12 o 2 11 0 3.23 4.65 0.46 o 3 11 0 5.20 7.10 0.49 o 4 11 0 146.47 144.26 2.10 o 5 11 0 364.11 344.05 3.51 o 6 11 0 114.48 100.49 3.91 o 1 12 0 9.00 10.74 0.70 o 2 12 0 5.57 2.69 0.35 o 3 12 0 47.73 39.18 1.01 o 4 12 0 149.61 115.40 1.57 o -5 -11 1 157.71 186.63 2.43 o -4 -11 1 51.40 106.17 2.39 o -3 -11 1 184.40 256.21 3.86 o -2 -11 1 154.14 203.58 3.28 o -1 -11 1 8.64 6.05 0.43 o 0 -11 1 169.19 162.00 12.63 o 1 -11 1 173.27 112.78 1.94 o -7 -10 1 0.47 0.58 0.34 o -6 -10 1 52.97 57.72 2.00 o -5 -10 1 63.70 83.91 1.85 o -4 -10 1 224.34 271.98 3.33 o -3 -10 1 274.37 312.16 2.88 o -2 -10 1 48.17 47.66 1.03 o -1 -10 1 41.78 46.19 1.04 o 0 -10 1 183.88 215.04 3.17 o 1 -10 1 159.59 174.59 3.05 o 2 -10 1 183.25 172.55 1.63 o -7 -9 1 1.68 2.82 0.48 o -6 -9 1 114.28 110.46 2.12 o -5 -9 1 3.92 3.49 0.65 o -4 -9 1 34.26 52.83 1.10 o -3 -9 1 0.88 7.96 0.84 o -2 -9 1 82.52 123.59 1.73 o -1 -9 1 187.12 235.75 3.19 o 0 -9 1 109.60 136.72 2.67 o 1 -9 1 226.50 233.90 3.91 o 2 -9 1 3.61 2.74 0.53 o 3 -9 1 1.91 2.45 0.49 o -8 -8 1 127.28 102.80 4.22 o -7 -8 1 104.02 95.34 1.51 o -6 -8 1 4.85 3.05 0.59 o -5 -8 1 163.29 197.74 2.68 o -4 -8 1 1136.27 1277.21 19.70 o -3 -8 1 8.59 21.96 1.06 o -2 -8 1 390.68 455.07 5.82 o -1 -8 1 19.03 26.51 0.81 o 0 -8 1 150.30 161.39 2.66 o 1 -8 1 459.46 478.78 6.85 o 2 -8 1 419.50 446.67 5.77 o 3 -8 1 125.62 127.46 2.18 o 4 -8 1 20.29 20.43 0.52 o -8 -7 1 197.62 181.27 5.45 o -7 -7 1 111.29 99.65 2.02 o -6 -7 1 98.53 99.65 1.81 o -5 -7 1 636.42 628.27 7.45 o -4 -7 1 879.84 882.06 11.16 o -3 -7 1 1384.00 1470.69 9.79 o -2 -7 1 434.55 478.67 5.00 o -1 -7 1 19.12 26.87 1.06 o 0 -7 1 1296.34 1324.48 10.68 o 1 -7 1 996.53 1013.17 11.84 o 2 -7 1 837.03 869.11 10.37 o 3 -7 1 309.85 327.74 2.86 o 4 -7 1 3.89 2.99 0.45 o 5 -7 1 150.22 134.43 4.86 o -8 -6 1 13.82 11.47 0.52 o -7 -6 1 31.79 35.71 1.04 o -6 -6 1 13.78 11.87 0.66 o -5 -6 1 563.59 542.43 5.37 o -4 -6 1 295.38 277.95 3.79 o -3 -6 1 109.27 86.81 2.41 o -2 -6 1 18.00 13.92 0.79 o -1 -6 1 110.41 103.99 1.52 o 0 -6 1 669.46 652.71 8.86 o 1 -6 1 1915.85 1922.58 11.75 o 2 -6 1 855.87 846.28 7.99 o 3 -6 1 66.23 70.44 1.20 o 4 -6 1 52.07 47.35 1.04 o 5 -6 1 363.14 358.39 2.43 o 6 -6 1 449.64 393.53 13.81 o -9 -5 1 98.30 75.99 3.98 o -8 -5 1 117.86 120.36 1.74 o -7 -5 1 78.50 76.58 2.17 o -6 -5 1 12.22 9.65 0.63 o -5 -5 1 7.22 7.05 1.21 o -4 -5 1 219.31 197.38 5.37 o -3 -5 1 1755.73 1722.52 32.22 o -2 -5 1 1653.39 1845.57 20.28 o -1 -5 1 189.95 176.16 4.62 o 0 -5 1 0.67 1.52 0.76 o 1 -5 1 177.51 191.87 4.01 o 2 -5 1 99.31 109.31 2.37 o 3 -5 1 91.21 94.10 1.10 o 4 -5 1 111.56 112.64 1.39 o 5 -5 1 30.92 35.79 0.78 o 6 -5 1 162.52 168.66 2.47 o 7 -5 1 41.36 23.69 0.84 o -9 -4 1 371.92 332.38 4.15 o -8 -4 1 356.87 356.59 3.62 o -7 -4 1 191.19 191.34 4.18 o -6 -4 1 48.24 46.38 1.40 o -5 -4 1 1128.03 1037.83 16.82 o -4 -4 1 2931.15 2677.91 24.82 o -3 -4 1 2592.32 2507.34 47.40 o -2 -4 1 1077.56 1012.77 10.17 o -1 -4 1 34.64 32.02 1.34 o 0 -4 1 679.85 636.21 11.11 o 1 -4 1 4933.10 5036.22 42.47 o 2 -4 1 915.71 832.93 13.90 o 3 -4 1 832.04 798.36 5.81 o 4 -4 1 0.66 1.84 0.42 o 5 -4 1 26.62 31.30 0.85 o 6 -4 1 269.67 265.94 2.57 o 7 -4 1 108.79 107.33 1.28 o -9 -3 1 149.57 121.83 1.85 o -8 -3 1 27.70 28.15 0.69 o -7 -3 1 71.29 65.79 1.35 o -6 -3 1 40.33 40.68 1.11 o -5 -3 1 495.09 451.75 6.85 o -4 -3 1 3262.28 3061.27 31.61 o -3 -3 1 2533.77 2466.71 31.62 o -2 -3 1 352.83 318.40 4.57 o -1 -3 1 927.39 922.72 8.46 o 0 -3 1 1375.24 1281.98 13.78 o 1 -3 1 4559.48 4367.07 89.96 o 2 -3 1 7098.76 7119.00 50.09 o 3 -3 1 540.08 488.81 3.92 o 4 -3 1 47.91 48.86 1.05 o 5 -3 1 995.18 1004.69 20.96 o 6 -3 1 1347.20 1334.04 9.51 o 7 -3 1 637.35 690.43 10.65 o 8 -3 1 217.90 175.72 1.62 o -9 -2 1 78.73 61.97 3.60 o -8 -2 1 22.52 25.65 0.85 o -7 -2 1 5.07 7.75 0.70 o -6 -2 1 38.73 37.48 0.91 o -5 -2 1 0.97 2.14 0.51 o -4 -2 1 945.83 1008.54 13.20 o -3 -2 1 201.63 229.91 3.68 o -2 -2 1 533.56 523.03 4.66 o -1 -2 1 8967.04 9079.46 53.57 o 0 -2 1 1533.26 1502.55 24.71 o 1 -2 1 1283.99 1321.57 12.56 o 2 -2 1 239.81 195.14 3.30 o 3 -2 1 53.11 42.41 2.96 o 4 -2 1 146.43 139.95 2.03 o 5 -2 1 872.69 879.62 13.24 o 6 -2 1 739.59 788.55 4.81 o 7 -2 1 686.24 717.18 10.64 o 8 -2 1 115.56 119.69 2.41 o -9 -1 1 345.13 235.41 8.61 o -8 -1 1 450.99 498.17 5.52 o -7 -1 1 32.05 39.48 1.03 o -6 -1 1 10.10 9.87 0.68 o -5 -1 1 921.61 866.04 5.91 o -4 -1 1 1905.79 1762.76 17.15 o -3 -1 1 1379.85 1297.82 23.86 o -2 -1 1 1206.18 1192.12 10.71 o -1 -1 1 402.57 440.37 3.69 o 0 -1 1 1330.23 1320.59 7.52 o 1 -1 1 946.89 949.18 8.44 o 2 -1 1 2161.57 2191.98 15.68 o 3 -1 1 13.06 23.64 1.28 o 4 -1 1 241.70 226.37 2.86 o 5 -1 1 1.92 4.46 0.59 o 6 -1 1 11.04 5.47 0.55 o 7 -1 1 0.21 0.84 0.43 o 8 -1 1 4.79 5.61 0.43 o -8 0 1 360.82 408.67 9.24 o -7 0 1 18.61 25.61 0.81 o -6 0 1 144.92 149.00 2.11 o -5 0 1 1098.15 1075.85 7.42 o -4 0 1 2840.05 2602.05 43.78 o -3 0 1 5591.97 5588.27 70.62 o -2 0 1 2049.93 2121.17 17.49 o -1 0 1 2104.23 2038.91 20.71 o 0 0 1 5888.99 5340.63 53.45 o 1 0 1 4082.27 4115.05 20.95 o 2 0 1 6928.48 6873.84 87.61 o 3 0 1 2392.37 2544.65 18.63 o 4 0 1 128.67 145.58 3.17 o 5 0 1 1069.91 1081.39 6.20 o 6 0 1 1256.08 1303.02 10.23 o 7 0 1 1155.48 1187.86 14.47 o 8 0 1 120.64 147.51 1.74 o 9 0 1 7.85 5.27 0.39 o -8 1 1 1.94 2.41 0.49 o -7 1 1 8.16 8.11 0.54 o -6 1 1 27.46 37.24 0.84 o -5 1 1 505.08 510.03 5.10 o -4 1 1 1310.54 1268.11 12.20 o -3 1 1 3807.73 3995.02 34.28 o -2 1 1 647.39 656.88 7.77 o -1 1 1 318.94 341.65 4.73 o 0 1 1 79.26 104.72 3.21 o 1 1 1 3997.22 4298.06 37.39 o 2 1 1 4244.35 4192.44 32.06 o 3 1 1 964.26 925.84 7.33 o 4 1 1 523.38 535.32 7.33 o 5 1 1 1618.38 1521.09 19.79 o 6 1 1 2899.25 2882.81 19.25 o 7 1 1 1113.75 1125.43 11.45 o 8 1 1 349.75 373.29 8.88 o 9 1 1 1.31 2.39 0.41 o -8 2 1 170.11 178.75 2.35 o -7 2 1 66.83 76.11 1.16 o -6 2 1 61.13 51.48 0.85 o -5 2 1 1.76 2.27 0.35 o -4 2 1 667.36 627.22 4.91 o -3 2 1 5.39 3.18 0.79 o -2 2 1 10.85 7.88 0.79 o -1 2 1 986.89 1020.33 9.53 o 0 2 1 2457.80 2682.39 10.65 o 1 2 1 1462.66 1472.21 66.07 o 2 2 1 9.38 10.48 0.84 o 3 2 1 158.61 180.43 4.01 o 4 2 1 37.55 42.87 1.51 o 5 2 1 963.64 937.13 8.32 o 6 2 1 549.75 562.09 5.89 o 7 2 1 398.52 396.69 5.13 o 8 2 1 82.59 90.76 3.03 o 9 2 1 0.97 1.13 0.41 o -7 3 1 147.67 176.96 1.90 o -6 3 1 145.47 129.11 1.20 o -5 3 1 1140.19 1156.03 9.18 o -4 3 1 1570.82 1510.88 12.41 o -3 3 1 1579.73 1399.09 8.79 o -2 3 1 584.97 568.77 9.07 o -1 3 1 17.96 29.12 1.90 o 0 3 1 3697.22 3874.57 35.29 o 1 3 1 7754.75 7930.50 41.69 o 2 3 1 609.57 575.94 6.39 o 3 3 1 923.33 902.66 6.95 o 4 3 1 17.67 18.00 1.70 o 5 3 1 289.76 293.42 3.34 o 6 3 1 370.85 368.03 6.05 o 7 3 1 152.30 169.62 1.47 o 8 3 1 304.96 311.04 7.04 o 9 3 1 2.60 1.67 0.43 o -7 4 1 0.47 1.76 0.40 o -6 4 1 249.41 255.45 2.21 o -5 4 1 605.81 624.05 3.77 o -4 4 1 1362.75 1363.11 12.83 o -3 4 1 2329.65 2213.98 19.26 o -2 4 1 1329.52 1325.97 6.03 o -1 4 1 480.07 462.64 6.93 o 0 4 1 3246.60 3187.52 23.02 o 1 4 1 3519.71 3196.85 25.16 o 2 4 1 3392.36 3177.64 22.23 o 3 4 1 868.55 857.56 9.36 o 4 4 1 69.73 70.95 1.74 o 5 4 1 1826.84 1792.78 15.12 o 6 4 1 1855.29 1760.46 16.86 o 7 4 1 1372.64 1401.54 7.50 o 8 4 1 171.64 183.37 2.93 o 9 4 1 3.24 3.95 0.37 o -6 5 1 32.64 25.72 0.59 o -5 5 1 13.31 16.08 0.53 o -4 5 1 330.10 326.19 3.25 o -3 5 1 60.36 61.26 2.08 o -2 5 1 36.83 45.60 0.93 o -1 5 1 75.02 56.42 1.17 o 0 5 1 2435.51 2418.55 25.04 o 1 5 1 641.46 538.14 6.79 o 2 5 1 1717.63 1727.39 31.41 o 3 5 1 96.24 90.22 4.33 o 4 5 1 356.52 381.64 3.52 o 5 5 1 833.31 821.79 11.79 o 6 5 1 1421.12 1390.81 13.95 o 7 5 1 909.19 948.18 4.75 o 8 5 1 202.02 214.63 4.25 o 9 5 1 3.84 3.80 0.42 o -6 6 1 24.97 28.62 0.97 o -5 6 1 262.23 246.56 3.03 o -4 6 1 451.93 450.89 4.01 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