#------------------------------------------------------------------------------ #$Date: 2023-11-01 05:16:00 +0200 (Wed, 01 Nov 2023) $ #$Revision: 287191 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/29/2022930.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_2022930 _cell_angle_alpha 84.765 _cell_angle_beta 77.787 _cell_angle_gamma 70.826 _cell_length_a 8.1065 _cell_length_b 8.2880 _cell_length_c 11.4347 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.7820 _cod_data_source_file hb80792sup3.hkl _cod_data_source_block 2 _shelx_title ' amm22_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 137.00 _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 1953.50 1874.49 11.46 o 2 0 0 380.21 371.35 2.28 o 3 0 0 1404.84 1455.67 5.55 o 4 0 0 72.95 62.50 0.73 o 5 0 0 24.55 22.13 0.42 o 6 0 0 806.19 786.22 3.47 o 7 0 0 191.84 177.15 1.76 o 8 0 0 3.10 4.22 0.39 o 9 0 0 206.79 216.77 2.16 o -9 1 0 13.45 11.38 0.31 o -8 1 0 4.16 5.36 0.54 o -7 1 0 671.55 661.61 5.53 o -6 1 0 120.27 116.42 0.99 o -5 1 0 214.03 191.92 1.33 o -4 1 0 21.30 15.44 0.39 o -3 1 0 6.16 10.89 1.23 o -2 1 0 1753.27 1720.78 6.68 o -1 1 0 876.51 864.88 3.81 o 0 1 0 1609.31 1634.32 8.37 o 1 1 0 489.51 452.33 2.77 o 2 1 0 4329.65 4257.82 30.93 o 3 1 0 1078.54 1111.28 4.62 o 4 1 0 573.98 600.97 2.90 o 5 1 0 478.89 464.07 2.08 o 6 1 0 3.78 4.81 0.32 o 7 1 0 1173.95 1184.69 8.50 o 8 1 0 16.81 12.68 0.50 o 9 1 0 87.60 81.36 0.97 o -8 2 0 65.24 65.06 1.02 o -7 2 0 220.12 217.90 3.10 o -6 2 0 6.95 6.39 0.50 o -5 2 0 24.14 25.46 0.55 o -4 2 0 23.35 18.68 0.46 o -3 2 0 422.42 500.52 2.50 o -2 2 0 46.12 65.52 0.61 o -1 2 0 1071.01 1052.07 4.67 o 0 2 0 1809.29 1825.80 8.50 o 1 2 0 523.68 505.46 2.89 o 2 2 0 686.53 675.90 3.76 o 3 2 0 1999.91 2002.35 10.43 o 4 2 0 1001.96 1118.13 5.10 o 5 2 0 1901.87 1956.09 8.11 o 6 2 0 117.38 117.36 1.00 o 7 2 0 22.05 29.30 0.78 o 8 2 0 26.99 26.48 0.67 o 9 2 0 186.27 174.45 1.77 o 10 2 0 16.87 17.17 0.60 o -8 3 0 2.92 3.50 0.31 o -7 3 0 437.07 449.13 3.94 o -6 3 0 292.32 282.33 2.60 o -5 3 0 6.02 8.37 0.43 o -4 3 0 412.88 399.41 2.33 o -3 3 0 13.27 19.41 0.49 o -2 3 0 601.78 584.44 2.67 o -1 3 0 333.83 319.82 1.74 o 0 3 0 764.62 726.07 4.35 o 1 3 0 28.58 20.81 0.31 o 2 3 0 91.13 80.34 0.64 o 3 3 0 195.89 165.88 1.23 o 4 3 0 5.96 9.61 0.31 o 5 3 0 1240.59 1207.50 5.01 o 6 3 0 346.28 327.50 1.83 o 7 3 0 605.63 603.17 3.60 o 8 3 0 13.79 13.05 0.57 o 9 3 0 26.17 26.06 0.64 o 10 3 0 95.83 94.05 1.43 o -7 4 0 168.84 184.27 1.92 o -6 4 0 87.14 101.22 1.29 o -5 4 0 61.46 68.73 1.20 o -4 4 0 231.79 222.39 1.56 o -3 4 0 49.36 52.34 0.70 o -2 4 0 122.83 110.34 1.01 o -1 4 0 1047.85 1115.95 4.97 o 0 4 0 2822.72 2961.16 18.32 o 1 4 0 341.22 341.01 1.93 o 2 4 0 385.41 397.96 3.45 o 3 4 0 1980.43 1948.75 9.72 o 4 4 0 104.76 106.02 0.90 o 5 4 0 1381.68 1390.77 5.05 o 6 4 0 149.57 143.16 1.14 o 7 4 0 379.77 387.74 3.15 o 8 4 0 5.40 7.23 0.51 o 9 4 0 14.99 16.48 0.62 o 10 4 0 45.54 46.77 1.18 o -6 5 0 151.05 142.50 2.20 o -5 5 0 567.82 566.74 4.89 o -4 5 0 524.35 525.90 4.03 o -3 5 0 10.68 11.10 0.42 o -2 5 0 889.83 877.34 3.81 o -1 5 0 142.89 140.97 0.98 o 0 5 0 15.37 20.90 0.55 o 1 5 0 424.93 471.05 2.35 o 2 5 0 142.17 150.61 1.11 o 3 5 0 1090.84 1086.59 6.33 o 4 5 0 15.21 16.30 0.40 o 5 5 0 1581.54 1586.52 5.97 o 6 5 0 81.23 89.14 0.84 o 7 5 0 446.03 441.87 3.28 o 8 5 0 248.83 244.18 2.34 o 9 5 0 9.20 9.20 0.48 o -6 6 0 51.19 44.20 1.06 o -5 6 0 5.53 6.60 0.40 o -4 6 0 613.50 634.53 4.28 o -3 6 0 27.24 28.73 0.67 o -2 6 0 32.00 31.69 0.67 o -1 6 0 67.72 62.68 0.82 o 0 6 0 94.98 97.13 0.99 o 1 6 0 223.35 228.90 1.56 o 2 6 0 220.68 208.77 1.35 o 3 6 0 629.77 638.24 3.06 o 4 6 0 44.98 46.65 0.76 o 5 6 0 1249.08 1257.46 5.40 o 6 6 0 477.97 498.13 3.85 o 7 6 0 157.09 166.88 1.59 o 8 6 0 130.41 139.78 1.45 o 9 6 0 27.63 31.16 0.77 o -4 7 0 233.31 235.11 2.19 o -3 7 0 60.90 62.20 1.01 o -2 7 0 639.60 644.63 4.67 o -1 7 0 570.20 578.45 4.65 o 0 7 0 268.42 275.53 3.01 o 1 7 0 177.58 174.93 1.24 o 2 7 0 98.99 99.33 0.90 o 3 7 0 173.70 171.38 1.31 o 4 7 0 93.37 87.76 1.12 o 5 7 0 9.95 11.67 0.55 o 6 7 0 189.28 195.17 2.21 o 7 7 0 676.09 701.30 5.42 o 8 7 0 472.44 485.42 3.50 o 9 7 0 37.39 32.50 3.45 o -3 8 0 64.41 58.48 1.24 o -2 8 0 7.89 7.40 0.55 o -1 8 0 9.49 10.05 0.51 o 0 8 0 214.01 208.39 2.57 o 1 8 0 62.69 61.48 1.29 o 2 8 0 53.30 53.64 0.97 o 3 8 0 161.96 162.07 1.79 o 4 8 0 3.70 4.50 0.54 o 5 8 0 338.98 349.46 4.28 o 6 8 0 14.41 13.81 0.73 o 7 8 0 77.95 85.28 1.17 o 8 8 0 256.43 262.51 3.63 o -2 9 0 6.59 6.64 0.37 o -1 9 0 150.61 142.05 2.31 o 0 9 0 68.60 67.33 0.98 o 1 9 0 91.46 95.08 1.43 o 2 9 0 20.99 17.48 0.61 o 3 9 0 226.88 219.78 2.54 o 4 9 0 4.20 4.94 0.51 o 5 9 0 79.04 83.01 1.30 o 6 9 0 15.33 17.76 0.61 o 7 9 0 3.64 4.22 0.33 o 1 10 0 302.79 288.03 5.55 o 2 10 0 82.17 80.96 1.53 o 3 10 0 44.76 52.25 3.04 o 4 10 0 15.42 12.15 0.66 o 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1 190.26 183.99 1.35 o 0 -7 1 3.32 3.81 0.55 o 1 -7 1 705.38 710.78 6.13 o 2 -7 1 15.23 16.89 0.64 o 3 -7 1 267.30 274.75 2.25 o 4 -7 1 31.64 31.07 0.57 o -9 -6 1 7.03 9.83 0.77 o -8 -6 1 275.23 271.63 2.39 o -7 -6 1 22.56 23.12 0.82 o -6 -6 1 11.72 12.47 0.63 o -5 -6 1 8.43 9.83 0.38 o -4 -6 1 196.44 190.37 1.27 o -3 -6 1 119.62 109.17 1.06 o -2 -6 1 7.16 6.72 0.32 o -1 -6 1 448.30 437.22 2.42 o 0 -6 1 34.05 36.20 0.59 o 1 -6 1 24.01 20.85 0.48 o 2 -6 1 168.52 168.38 2.00 o 3 -6 1 33.47 33.82 0.73 o 4 -6 1 23.35 26.10 0.65 o 5 -6 1 25.46 28.35 0.53 o 6 -6 1 151.88 133.05 5.80 o -9 -5 1 25.44 27.66 0.75 o -8 -5 1 803.17 820.49 5.72 o -7 -5 1 98.18 100.48 1.24 o -6 -5 1 17.11 20.13 0.44 o -5 -5 1 197.28 209.90 1.47 o -4 -5 1 169.95 171.75 1.22 o -3 -5 1 224.86 211.28 1.34 o -2 -5 1 199.48 202.83 1.27 o -1 -5 1 375.75 356.88 2.00 o 0 -5 1 107.05 109.50 0.94 o 1 -5 1 861.03 847.48 4.71 o 2 -5 1 7.19 6.44 0.39 o 3 -5 1 314.37 306.27 2.25 o 4 -5 1 153.28 152.11 1.61 o 5 -5 1 199.24 207.87 1.84 o 6 -5 1 431.33 442.02 6.06 o -9 -4 1 5.08 5.50 0.48 o -8 -4 1 453.11 456.70 3.71 o -7 -4 1 52.69 56.83 0.89 o -6 -4 1 333.97 331.59 1.72 o -5 -4 1 34.18 29.75 0.48 o -4 -4 1 30.47 27.90 0.42 o -3 -4 1 404.87 394.69 2.13 o -2 -4 1 116.90 116.81 0.92 o -1 -4 1 2295.53 2340.60 9.74 o 0 -4 1 12.82 12.57 0.37 o 1 -4 1 932.56 916.46 6.63 o 2 -4 1 186.31 176.56 1.42 o 3 -4 1 235.26 238.27 1.93 o 4 -4 1 572.52 556.42 3.01 o 5 -4 1 85.74 81.30 1.34 o 6 -4 1 26.45 32.86 0.92 o 7 -4 1 53.00 48.08 0.83 o -9 -3 1 17.41 20.28 0.59 o -8 -3 1 346.03 327.40 2.86 o -7 -3 1 5.54 8.02 0.73 o -6 -3 1 24.87 27.96 0.58 o -5 -3 1 427.65 404.57 2.10 o -4 -3 1 187.25 186.26 1.15 o -3 -3 1 1532.10 1486.30 5.25 o -2 -3 1 4.70 5.35 0.19 o -1 -3 1 114.22 112.60 1.06 o 0 -3 1 120.07 134.11 1.43 o 1 -3 1 1082.67 1093.32 6.93 o 2 -3 1 9.55 10.18 0.37 o 3 -3 1 68.96 68.46 0.88 o 4 -3 1 1221.22 1159.44 6.75 o 5 -3 1 188.35 174.82 1.77 o 6 -3 1 450.68 433.13 5.28 o 7 -3 1 9.49 8.88 0.50 o 8 -3 1 160.36 166.37 2.67 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63.92 69.50 0.86 o 9 1 1 112.86 121.44 1.23 o -8 2 1 48.79 50.72 0.83 o -7 2 1 709.46 704.87 5.94 o -6 2 1 12.66 11.67 0.67 o -5 2 1 899.50 874.61 4.72 o -4 2 1 7.40 8.78 0.38 o -3 2 1 478.44 435.50 2.26 o -2 2 1 181.83 219.48 1.32 o -1 2 1 36.93 44.48 0.41 o 0 2 1 9193.80 9603.56 32.03 o 1 2 1 381.10 410.03 1.98 o 2 2 1 1458.08 1405.51 6.10 o 3 2 1 283.18 279.36 1.61 o 4 2 1 1164.56 1135.02 5.94 o 5 2 1 109.06 117.46 1.05 o 6 2 1 159.59 151.25 1.20 o 7 2 1 18.83 17.49 0.60 o 8 2 1 4.21 5.27 0.51 o 9 2 1 142.03 144.96 1.50 o 10 2 1 29.48 25.96 1.10 o -8 3 1 131.91 134.73 1.88 o -7 3 1 275.03 296.22 3.07 o -6 3 1 222.44 224.59 2.42 o -5 3 1 1604.61 1574.02 11.14 o -4 3 1 41.95 40.90 0.73 o -3 3 1 415.46 426.97 2.37 o -2 3 1 1162.45 1213.47 5.17 o -1 3 1 89.70 72.07 0.64 o 0 3 1 1839.42 1749.65 6.19 o 1 3 1 139.71 121.45 0.69 o 2 3 1 3312.07 3157.51 11.20 o 3 3 1 52.29 48.89 0.60 o 4 3 1 207.54 170.85 1.34 o 5 3 1 7.73 8.29 0.34 o 6 3 1 161.41 156.25 1.27 o 7 3 1 219.01 213.62 1.35 o 8 3 1 43.71 50.74 0.84 o 9 3 1 174.79 185.10 1.95 o 10 3 1 2.91 3.36 0.66 o -7 4 1 186.38 185.81 3.85 o -6 4 1 76.02 74.22 1.13 o -5 4 1 128.97 140.15 1.64 o -4 4 1 165.29 165.65 1.40 o -3 4 1 450.60 416.73 2.53 o -2 4 1 341.19 323.94 1.84 o -1 4 1 135.54 139.39 1.32 o 0 4 1 1738.34 1707.17 6.86 o 1 4 1 51.88 62.90 0.62 o 2 4 1 1120.69 1052.11 4.08 o 3 4 1 546.67 554.31 2.50 o 4 4 1 1259.05 1288.04 6.34 o 5 4 1 1234.78 1238.70 5.37 o 6 4 1 230.57 230.38 1.66 o 7 4 1 137.69 150.60 1.64 o 8 4 1 35.55 35.97 0.79 o 9 4 1 223.03 230.31 2.09 o 10 4 1 187.06 182.15 10.52 o -6 5 1 4.33 5.24 0.29 o -5 5 1 39.10 37.98 0.87 o -4 5 1 19.08 19.99 0.68 o -3 5 1 11.38 10.47 0.45 o -2 5 1 145.63 142.00 1.16 o -1 5 1 133.26 130.56 1.04 o 0 5 1 1101.30 1093.06 5.58 o 1 5 1 15.33 16.37 0.38 o 2 5 1 33.90 50.44 0.56 o 3 5 1 51.63 43.78 0.54 o 4 5 1 840.79 807.01 4.71 o 5 5 1 282.27 287.36 1.91 o 6 5 1 6.91 9.99 0.82 o 7 5 1 2197.60 2184.62 15.58 o 8 5 1 152.89 141.23 1.50 o 9 5 1 226.16 224.51 2.46 o -5 6 1 48.79 45.19 0.64 o -4 6 1 51.53 53.23 1.00 o -3 6 1 93.24 88.36 1.07 o -2 6 1 10.16 10.95 0.50 o -1 6 1 568.59 576.80 2.99 o 0 6 1 1140.60 1154.56 4.99 o 1 6 1 57.16 50.06 0.62 o 2 6 1 296.17 309.27 1.77 o 3 6 1 9.62 8.54 0.37 o 4 6 1 37.23 37.33 0.66 o 5 6 1 1045.41 1034.13 4.28 o 6 6 1 162.47 158.50 2.20 o 7 6 1 284.42 304.58 2.82 o 8 6 1 8.70 12.21 0.52 o 9 6 1 127.34 133.15 1.85 o -4 7 1 50.88 51.95 0.85 o -3 7 1 71.95 71.73 1.00 o -2 7 1 890.33 885.32 7.17 o -1 7 1 37.24 34.15 0.81 o 0 7 1 483.98 474.88 3.94 o 1 7 1 41.30 43.13 0.60 o 2 7 1 138.76 137.33 1.03 o 3 7 1 39.85 40.76 0.65 o 4 7 1 73.49 70.89 0.95 o 5 7 1 20.40 20.22 0.82 o 6 7 1 231.80 226.19 3.92 o 7 7 1 120.80 126.58 1.80 o 8 7 1 22.97 24.33 0.60 o 9 7 1 122.09 119.09 2.74 o -3 8 1 119.24 107.54 2.85 o -2 8 1 203.09 205.66 2.77 o -1 8 1 64.93 66.50 1.78 o 0 8 1 511.21 501.87 5.00 o 1 8 1 148.31 147.84 1.67 o 2 8 1 11.61 12.41 0.64 o 3 8 1 34.56 34.94 0.81 o 4 8 1 33.38 35.46 0.91 o 5 8 1 1136.00 1176.94 10.67 o 6 8 1 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383.54 393.90 3.28 o 2 0 12 381.98 389.98 3.26 o 3 0 12 223.54 235.88 2.41 o 4 0 12 3.74 3.82 0.56 o 5 0 12 115.02 120.62 2.16 o 6 0 12 133.55 130.32 1.67 o 0 1 12 22.24 23.77 1.07 o 1 1 12 74.41 77.66 1.10 o 2 1 12 222.53 220.63 3.13 o 3 1 12 753.18 770.75 8.35 o 4 1 12 15.70 14.39 0.71 o 5 1 12 253.21 257.66 3.20 o 6 1 12 74.38 77.85 3.03 o 7 1 12 50.33 41.52 0.84 o 1 2 12 216.29 223.69 2.95 o 2 2 12 88.49 92.74 1.22 o 3 2 12 824.85 821.60 6.80 o 4 2 12 548.39 542.85 5.25 o 5 2 12 412.53 418.41 3.68 o 6 2 12 47.60 45.17 0.72 o 7 2 12 37.75 31.66 0.74 o 1 3 12 167.67 159.05 4.70 o 2 3 12 138.43 135.80 1.40 o 3 3 12 166.93 173.76 1.81 o 4 3 12 47.19 50.67 0.86 o 5 3 12 25.00 24.04 0.65 o 6 3 12 55.27 52.85 0.95 o 7 3 12 148.50 129.05 3.08 o 1 4 12 19.30 21.63 2.49 o 2 4 12 42.39 44.47 0.85 o 3 4 12 56.21 59.77 0.90 o 4 4 12 256.49 259.56 2.27 o 5 4 12 185.85 179.61 2.01 o 6 4 12 19.47 21.64 1.25 o 1 5 12 242.11 214.04 4.56 o 2 5 12 4.08 4.32 0.47 o 3 5 12 93.56 94.17 1.32 o 4 5 12 147.02 149.19 2.49 o 5 5 12 22.26 26.34 0.71 o 6 5 12 174.42 168.25 7.73 o 7 5 12 12.26 10.38 0.49 o 3 6 12 11.20 11.18 0.49 o 4 6 12 153.99 144.44 2.20 o 5 6 12 57.60 63.89 1.17 o 6 6 12 106.97 85.36 1.80 o -1 -3 13 6.39 5.11 0.55 o 0 -3 13 147.91 148.51 4.53 o 1 -3 13 27.26 27.84 1.08 o 2 -3 13 132.84 133.84 6.77 o 3 -3 13 18.23 13.88 0.58 o -1 -2 13 3.01 3.83 0.67 o 0 -2 13 122.15 131.41 2.94 o 1 -2 13 87.43 91.32 1.71 o 2 -2 13 292.41 298.24 2.88 o 3 -2 13 3.43 4.25 0.66 o 4 -2 13 125.83 129.27 2.68 o -1 -1 13 25.50 23.83 1.09 o 0 -1 13 517.02 529.03 19.41 o 1 -1 13 46.15 48.73 1.29 o 2 -1 13 308.69 313.12 2.77 o 3 -1 13 3.42 4.11 0.42 o 4 -1 13 19.55 20.69 0.80 o 5 -1 13 100.68 92.12 5.11 o 0 0 13 301.37 332.06 6.53 o 1 0 13 8.05 10.30 0.62 o 2 0 13 8.98 9.18 0.62 o 3 0 13 37.67 41.15 0.85 o 4 0 13 53.94 52.96 0.87 o 5 0 13 39.98 40.46 0.74 o 1 1 13 7.10 7.02 0.92 o 2 1 13 6.56 7.03 0.48 o 3 1 13 48.49 46.72 1.05 o 4 1 13 94.47 90.91 1.58 o 5 1 13 209.66 210.06 2.29 o 6 1 13 40.16 36.85 0.78 o 2 2 13 216.57 209.94 3.30 o 3 2 13 10.63 11.32 0.83 o 4 2 13 3.62 3.80 0.56 o 5 2 13 171.76 170.67 2.13 o 6 2 13 143.03 131.47 1.59 o 2 3 13 122.14 122.13 2.96 o 3 3 13 40.03 43.04 0.76 o 4 3 13 5.28 5.88 0.52 o 5 3 13 161.32 167.06 1.78 o 6 3 13 95.53 87.43 1.38 o 3 4 13 157.96 160.56 2.55 o 4 4 13 125.13 115.83 3.37 o 5 4 13 505.17 493.53 18.16 o 6 4 13 4.30 4.25 0.40 o 4 5 13 23.02 21.14 0.91 o 5 5 13 328.32 257.00 4.66 o 3 -1 14 71.07 63.41 1.46 o 3 0 14 193.39 181.41 2.54 o 4 0 14 7.80 8.58 0.37 o 3 1 14 3.36 3.35 0.44 o 4 1 14 372.88 365.55 4.66 o 4 2 14 6.87 6.55 0.55 o