#------------------------------------------------------------------------------ #$Date: 2022-01-16 18:04:03 +0200 (Sun, 16 Jan 2022) $ #$Revision: 272078 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/59/1565987.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1565987 _cell_angle_alpha 68.874 _cell_angle_beta 65.755 _cell_angle_gamma 77.396 _cell_length_a 8.4854 _cell_length_b 8.9023 _cell_length_c 10.1517 _exptl_crystal_F_000 310.00 _reflns_d_resolution_high 0.8104 _cod_data_source_file cmpd1.fcf _cod_data_source_block ada317 _shelx_title ' ada317_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 64.65 _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 2 0 0 1448.31 1483.93 31.94 o 3 0 0 226.63 224.03 2.93 o 4 0 0 119.54 113.43 1.85 o 5 0 0 163.67 154.22 3.24 o 6 0 0 92.79 83.38 1.20 o 7 0 0 234.26 213.10 2.97 o 8 0 0 70.20 66.74 1.02 o 9 0 0 7.01 6.97 0.17 o -9 1 0 1.37 1.99 0.13 o -8 1 0 213.64 209.07 3.08 o -7 1 0 57.17 50.37 0.83 o -6 1 0 82.57 73.98 1.14 o -5 1 0 32.93 26.89 0.85 o -4 1 0 121.81 117.91 1.81 o -3 1 0 176.07 182.68 2.66 o -2 1 0 284.40 285.92 4.36 o -1 1 0 1569.76 1366.69 50.74 o 1 1 0 1180.17 1190.16 44.17 o 2 1 0 227.19 226.77 2.91 o 3 1 0 666.58 659.89 8.31 o 4 1 0 210.10 180.61 2.63 o 5 1 0 0.68 1.23 0.16 o 6 1 0 253.32 242.99 3.36 o 7 1 0 135.87 136.33 1.86 o 8 1 0 54.14 52.18 0.78 o 9 1 0 11.49 13.23 0.26 o -8 2 0 4.12 4.79 0.18 o -7 2 0 10.40 8.87 0.27 o -6 2 0 38.04 33.33 0.66 o -5 2 0 172.07 163.06 2.86 o -4 2 0 323.83 297.74 3.75 o -3 2 0 11.67 9.80 0.24 o -2 2 0 164.54 168.48 2.11 o -1 2 0 42.60 32.79 0.67 o 0 2 0 12.12 10.57 0.20 o 1 2 0 990.19 956.27 11.89 o 2 2 0 299.30 291.69 3.73 o 3 2 0 771.79 775.05 9.75 o 4 2 0 241.04 228.98 3.28 o 5 2 0 982.46 1010.53 15.69 o 6 2 0 184.09 183.68 2.31 o 7 2 0 0.45 0.39 0.06 o 8 2 0 68.86 69.17 0.99 o 9 2 0 44.20 45.95 1.14 o -8 3 0 140.27 142.26 2.83 o -7 3 0 1.09 1.55 0.18 o -6 3 0 5.18 6.49 0.29 o -5 3 0 154.14 148.14 2.31 o -4 3 0 780.07 745.38 10.81 o -3 3 0 2643.82 2734.12 33.96 o -2 3 0 294.62 274.98 4.10 o -1 3 0 21.46 21.74 0.60 o 0 3 0 183.36 205.40 2.68 o 1 3 0 59.96 54.94 0.77 o 2 3 0 291.53 287.24 3.71 o 3 3 0 1027.19 1059.85 13.29 o 4 3 0 81.45 78.36 1.32 o 5 3 0 342.74 358.14 5.45 o 6 3 0 210.56 209.41 2.62 o 7 3 0 0.10 0.22 0.05 o 8 3 0 28.31 27.74 0.43 o 9 3 0 21.33 21.31 0.43 o -7 4 0 56.70 57.57 1.23 o -6 4 0 42.28 47.29 1.03 o -5 4 0 191.79 185.64 3.40 o -4 4 0 734.16 732.17 14.11 o -3 4 0 568.73 545.38 9.42 o -2 4 0 50.61 49.26 0.95 o -1 4 0 0.45 0.51 0.11 o 0 4 0 500.86 513.55 6.95 o 1 4 0 787.03 829.60 9.90 o 2 4 0 1708.61 1883.88 24.88 o 3 4 0 25.26 19.97 0.48 o 4 4 0 12.35 15.84 0.47 o 5 4 0 31.10 32.68 0.70 o 6 4 0 25.27 26.55 0.42 o 7 4 0 24.54 25.65 0.44 o 8 4 0 0.39 0.55 0.06 o 9 4 0 6.91 6.64 0.47 o -7 5 0 44.60 43.04 2.18 o -6 5 0 63.39 63.97 1.29 o -5 5 0 2.38 1.40 0.17 o -4 5 0 93.52 107.23 2.85 o -3 5 0 188.07 190.58 3.37 o -2 5 0 102.41 104.31 1.99 o -1 5 0 12.05 18.56 0.51 o 0 5 0 481.97 496.24 6.81 o 1 5 0 825.76 875.10 11.77 o 2 5 0 306.22 312.61 5.10 o 3 5 0 431.52 447.32 7.85 o 4 5 0 72.24 71.09 1.16 o 5 5 0 37.95 33.50 0.70 o 6 5 0 0.49 0.94 0.21 o 7 5 0 15.41 13.68 0.32 o 8 5 0 172.84 176.00 3.50 o -6 6 0 2.79 1.18 0.14 o -5 6 0 8.55 10.16 0.32 o -4 6 0 18.26 23.15 0.51 o -3 6 0 74.30 86.05 2.06 o -2 6 0 9.18 6.77 0.23 o -1 6 0 4.88 3.20 0.26 o 0 6 0 644.64 630.21 9.27 o 1 6 0 93.38 106.68 2.04 o 2 6 0 196.18 201.55 4.24 o 3 6 0 117.25 107.95 1.88 o 4 6 0 58.17 62.29 1.09 o 5 6 0 182.06 180.38 2.60 o 6 6 0 43.99 46.28 1.01 o 7 6 0 48.54 53.31 1.57 o 8 6 0 1.52 1.86 0.19 o -6 7 0 24.10 21.62 1.00 o -5 7 0 2.85 4.19 0.23 o -4 7 0 4.90 5.94 0.28 o -3 7 0 6.45 6.59 0.28 o -2 7 0 248.67 267.30 4.72 o -1 7 0 845.45 893.57 13.93 o 0 7 0 183.67 173.98 2.36 o 1 7 0 131.01 112.32 1.78 o 2 7 0 122.55 115.84 2.15 o 3 7 0 40.39 39.30 0.76 o 4 7 0 3.39 5.10 0.25 o 5 7 0 26.93 28.49 0.59 o 6 7 0 59.64 61.85 1.40 o 7 7 0 1.11 1.65 0.13 o -5 8 0 12.52 10.68 0.57 o -4 8 0 14.72 15.85 0.62 o -3 8 0 24.56 24.64 0.75 o -2 8 0 182.97 185.32 3.49 o -1 8 0 29.66 29.68 0.68 o 0 8 0 0.70 1.76 0.14 o 1 8 0 67.15 57.61 1.03 o 2 8 0 5.81 6.81 0.27 o 3 8 0 0.04 0.34 0.09 o 4 8 0 38.38 33.83 0.72 o 5 8 0 88.59 89.59 1.68 o 6 8 0 22.69 23.72 0.95 o -3 9 0 95.60 110.18 2.43 o -2 9 0 96.28 105.26 4.76 o -1 9 0 26.76 26.27 0.84 o 0 9 0 6.54 5.63 0.26 o 1 9 0 7.19 7.29 0.33 o 2 9 0 46.09 43.56 0.86 o 3 9 0 4.02 4.44 0.20 o 4 9 0 12.34 11.64 0.34 o 5 9 0 21.83 23.32 1.58 o -1 10 0 11.82 8.43 0.38 o 0 10 0 1.75 1.40 0.13 o 1 10 0 57.33 52.46 1.65 o 2 10 0 97.06 88.81 4.19 o -4 -9 1 14.69 14.99 0.39 o -3 -9 1 7.61 6.04 0.26 o -2 -9 1 11.88 9.87 0.28 o -1 -9 1 6.43 5.65 0.21 o 0 -9 1 28.62 27.80 0.58 o 1 -9 1 1.92 2.18 0.14 o 2 -9 1 1.49 1.59 0.13 o 3 -9 1 6.07 6.96 0.40 o -5 -8 1 0.26 0.59 0.08 o -4 -8 1 3.48 3.91 0.24 o -3 -8 1 66.80 66.35 1.31 o -2 -8 1 0.15 0.26 0.10 o -1 -8 1 99.23 94.16 1.79 o 0 -8 1 56.19 55.47 0.98 o 1 -8 1 165.78 155.67 3.55 o 2 -8 1 4.74 4.28 0.19 o 3 -8 1 7.99 9.49 0.43 o 4 -8 1 3.38 4.26 0.32 o 5 -8 1 3.22 3.85 0.17 o -6 -7 1 6.70 6.95 0.24 o -5 -7 1 118.87 130.25 2.51 o -4 -7 1 0.02 0.19 0.07 o -3 -7 1 80.68 74.02 1.25 o -2 -7 1 75.78 70.45 1.20 o -1 -7 1 41.85 39.19 0.75 o 0 -7 1 965.44 942.90 12.57 o 1 -7 1 53.55 54.08 1.22 o 2 -7 1 24.92 24.31 0.49 o 3 -7 1 91.48 94.56 1.44 o 4 -7 1 0.61 1.15 0.13 o 5 -7 1 6.23 5.78 0.28 o 6 -7 1 19.93 22.19 1.01 o -7 -6 1 5.20 5.79 0.24 o -6 -6 1 12.30 13.46 0.41 o -5 -6 1 28.71 29.88 0.60 o -4 -6 1 54.64 57.73 1.08 o -3 -6 1 18.59 20.05 0.44 o -2 -6 1 54.97 55.05 1.01 o -1 -6 1 235.85 222.59 3.35 o 0 -6 1 51.20 43.29 0.80 o 1 -6 1 11.36 10.44 0.26 o 2 -6 1 18.93 22.45 0.45 o 3 -6 1 181.08 192.97 3.49 o 4 -6 1 16.13 20.42 0.48 o 5 -6 1 47.51 40.04 0.79 o 6 -6 1 63.06 62.82 1.74 o 7 -6 1 28.58 26.74 0.70 o -8 -5 1 6.37 5.03 0.40 o -7 -5 1 36.97 41.15 0.87 o -6 -5 1 0.08 0.34 0.07 o -5 -5 1 21.36 20.89 0.43 o -4 -5 1 218.50 216.02 3.23 o -3 -5 1 128.56 126.52 2.84 o -2 -5 1 176.81 195.63 4.09 o -1 -5 1 59.54 70.36 1.42 o 0 -5 1 172.45 186.72 2.77 o 1 -5 1 144.75 148.65 2.44 o 2 -5 1 72.78 72.42 1.50 o 3 -5 1 86.91 89.70 1.86 o 4 -5 1 7.44 10.93 0.42 o 5 -5 1 36.56 36.52 0.75 o 6 -5 1 21.91 24.76 0.56 o 7 -5 1 1.74 2.15 0.15 o -8 -4 1 80.57 85.01 1.27 o -7 -4 1 8.08 8.17 0.18 o -6 -4 1 12.12 10.35 0.22 o -5 -4 1 38.17 35.79 0.63 o -4 -4 1 373.82 384.68 6.23 o -3 -4 1 855.01 944.88 14.63 o -2 -4 1 23.62 23.23 0.54 o -1 -4 1 47.17 45.30 0.82 o 0 -4 1 573.71 602.75 7.67 o 1 -4 1 449.33 461.10 6.29 o 2 -4 1 245.86 247.01 4.16 o 3 -4 1 623.06 684.47 10.72 o 4 -4 1 59.98 60.91 1.51 o 5 -4 1 24.38 28.58 0.62 o 6 -4 1 48.16 51.28 0.95 o 7 -4 1 1.64 2.32 0.20 o 8 -4 1 30.49 30.28 0.79 o -8 -3 1 24.12 25.51 0.40 o -7 -3 1 9.47 9.52 0.22 o -6 -3 1 1.78 2.61 0.12 o -5 -3 1 591.20 566.66 7.13 o -4 -3 1 819.50 866.60 11.68 o -3 -3 1 19.87 26.35 0.55 o -2 -3 1 21.82 27.24 0.47 o -1 -3 1 182.29 186.47 2.62 o 0 -3 1 75.15 70.00 1.08 o 1 -3 1 1917.15 1961.13 27.58 o 2 -3 1 4179.58 4537.75 121.42 o 3 -3 1 368.73 382.37 5.69 o 4 -3 1 50.91 56.03 1.22 o 5 -3 1 157.22 163.71 3.87 o 6 -3 1 29.97 28.81 0.62 o 7 -3 1 2.39 3.41 0.22 o 8 -3 1 7.54 8.92 0.30 o -9 -2 1 11.27 12.75 0.29 o -8 -2 1 61.71 68.13 1.00 o -7 -2 1 14.61 17.18 0.35 o -6 -2 1 32.66 34.74 0.55 o -5 -2 1 349.28 362.30 5.94 o -4 -2 1 261.45 258.26 3.66 o -3 -2 1 21.12 25.92 0.52 o -2 -2 1 1.81 4.39 0.26 o -1 -2 1 28.75 30.58 0.46 o 0 -2 1 16.31 25.73 0.42 o 1 -2 1 4.88 5.54 0.17 o 2 -2 1 72.45 72.67 0.94 o 3 -2 1 1055.18 1139.53 13.54 o 4 -2 1 356.00 382.81 5.01 o 5 -2 1 366.47 345.93 5.64 o 6 -2 1 17.93 14.12 0.36 o 7 -2 1 65.30 59.45 1.00 o 8 -2 1 255.83 260.04 3.86 o 9 -2 1 73.37 77.62 1.56 o -9 -1 1 6.88 6.91 0.16 o -8 -1 1 139.53 144.59 2.02 o -7 -1 1 66.68 60.28 0.95 o -6 -1 1 0.73 0.98 0.11 o -5 -1 1 384.19 379.61 5.70 o -4 -1 1 56.24 48.83 0.96 o -3 -1 1 96.40 96.09 1.45 o -2 -1 1 390.90 383.44 5.24 o -1 -1 1 25.03 31.53 0.48 o 1 -1 1 15.60 10.43 0.24 o 2 -1 1 131.75 128.17 1.59 o 3 -1 1 36.13 32.22 0.53 o 4 -1 1 412.39 400.34 5.12 o 5 -1 1 495.11 463.02 6.05 o 6 -1 1 118.78 104.09 1.50 o 7 -1 1 157.40 152.30 2.09 o 8 -1 1 5.29 5.45 0.18 o 9 -1 1 21.67 22.22 0.46 o -9 0 1 5.06 4.89 0.14 o -8 0 1 68.09 65.94 1.04 o -7 0 1 121.34 110.69 1.53 o -6 0 1 209.85 199.20 2.88 o -5 0 1 20.06 17.20 0.62 o -4 0 1 53.42 44.52 0.88 o -3 0 1 1323.81 1306.55 16.29 o 0 0 1 9.06 4.33 0.11 o 1 0 1 1402.96 1224.12 45.41 o 2 0 1 6.19 7.62 0.19 o 3 0 1 129.99 112.61 2.03 o 4 0 1 672.00 630.00 8.51 o 5 0 1 188.34 164.15 2.69 o 6 0 1 65.69 63.35 1.20 o 7 0 1 5.03 4.39 0.16 o 8 0 1 113.36 105.60 1.47 o 9 0 1 15.40 15.75 0.33 o -8 1 1 12.78 11.49 0.28 o -7 1 1 56.83 50.27 0.85 o -6 1 1 8.21 7.80 0.21 o -5 1 1 24.01 22.09 0.65 o -4 1 1 80.78 71.46 1.19 o -3 1 1 1764.28 1711.77 26.18 o -1 1 1 500.80 445.42 8.80 o 2 1 1 2.74 2.24 0.25 o 3 1 1 3.45 1.71 0.11 o 4 1 1 29.26 23.70 0.48 o 5 1 1 1400.80 1400.61 20.00 o 6 1 1 126.15 128.80 2.42 o 7 1 1 10.62 11.16 0.26 o 8 1 1 33.63 32.94 0.55 o 9 1 1 37.90 39.50 0.62 o -8 2 1 171.60 175.40 3.05 o -7 2 1 29.90 26.17 0.59 o -6 2 1 0.17 0.39 0.11 o -5 2 1 19.44 17.47 0.52 o -4 2 1 10.55 16.61 0.53 o -3 2 1 338.75 335.95 4.64 o -2 2 1 782.58 759.67 8.25 o -1 2 1 169.15 184.74 2.06 o 0 2 1 16.76 13.69 0.33 o 1 2 1 1109.24 1037.59 17.63 o 2 2 1 955.71 869.10 10.84 o 3 2 1 117.81 100.24 1.50 o 4 2 1 466.07 458.95 6.28 o 5 2 1 806.18 737.08 10.02 o 6 2 1 590.21 567.88 9.09 o 7 2 1 68.18 67.34 0.96 o 8 2 1 31.48 31.15 0.51 o 9 2 1 43.33 44.53 0.66 o -7 3 1 30.57 27.02 0.99 o -6 3 1 72.47 64.00 1.74 o -5 3 1 494.33 421.36 16.59 o -4 3 1 425.49 414.90 6.63 o -3 3 1 14.36 22.30 0.42 o -2 3 1 119.54 124.85 1.63 o -1 3 1 71.56 72.88 1.12 o 0 3 1 556.24 551.90 7.83 o 1 3 1 2042.12 1969.33 42.26 o 2 3 1 1435.73 1400.72 16.53 o 3 3 1 5.60 2.59 0.18 o 4 3 1 66.46 54.79 0.99 o 5 3 1 738.39 721.06 10.49 o 6 3 1 334.88 304.25 3.57 o 7 3 1 62.62 51.60 0.73 o 8 3 1 68.84 64.36 0.90 o 9 3 1 52.26 53.22 0.86 o -6 4 1 230.10 204.32 6.43 o -5 4 1 300.16 278.47 5.68 o -4 4 1 49.68 44.32 1.35 o -3 4 1 612.25 614.49 8.97 o -2 4 1 253.60 229.54 3.29 o -1 4 1 250.71 309.31 4.30 o 0 4 1 798.07 813.95 10.87 o 1 4 1 1613.53 1707.47 21.26 o 2 4 1 333.27 416.93 5.35 o 3 4 1 10.89 9.63 0.30 o 4 4 1 194.58 196.23 3.13 o 5 4 1 163.48 161.33 2.90 o 6 4 1 12.53 13.88 0.31 o 7 4 1 19.97 20.16 0.35 o 8 4 1 85.74 84.67 1.08 o 9 4 1 9.92 9.96 0.25 o -6 5 1 50.43 43.33 1.85 o -5 5 1 45.69 44.62 1.12 o -4 5 1 3.96 3.35 0.27 o -3 5 1 287.16 276.21 5.74 o -2 5 1 667.20 627.19 9.89 o -1 5 1 9.49 14.71 0.44 o 0 5 1 379.69 359.74 5.01 o 1 5 1 661.47 676.29 9.14 o 2 5 1 311.32 344.96 4.79 o 3 5 1 28.55 25.07 0.89 o 4 5 1 71.49 63.89 1.54 o 5 5 1 21.57 21.25 0.49 o 6 5 1 3.76 4.15 0.20 o 7 5 1 208.07 213.93 3.01 o 8 5 1 0.87 0.94 0.09 o 9 5 1 3.74 3.38 0.19 o -6 6 1 148.73 131.73 2.82 o -5 6 1 1.85 2.91 0.26 o -4 6 1 52.88 48.79 0.98 o -3 6 1 31.43 33.40 0.89 o -2 6 1 314.25 349.74 8.05 o -1 6 1 467.38 483.41 7.82 o 0 6 1 192.62 204.78 3.29 o 1 6 1 673.90 686.60 10.71 o 2 6 1 437.86 434.02 7.00 o 3 6 1 298.83 288.23 5.30 o 4 6 1 71.67 64.83 1.22 o 5 6 1 28.66 28.39 0.75 o 6 6 1 158.26 154.97 2.64 o 7 6 1 3.94 4.23 0.18 o 8 6 1 59.85 57.34 1.47 o -6 7 1 8.65 10.16 0.78 o -5 7 1 27.60 29.61 0.74 o -4 7 1 9.79 9.62 0.33 o -3 7 1 147.55 151.92 2.35 o -2 7 1 29.01 31.88 0.98 o -1 7 1 395.07 418.13 10.15 o 0 7 1 204.43 224.41 3.87 o 1 7 1 425.70 425.43 5.45 o 2 7 1 321.78 305.86 4.54 o 3 7 1 206.94 190.59 3.05 o 4 7 1 26.74 22.23 0.56 o 5 7 1 0.90 0.77 0.11 o 6 7 1 67.14 64.98 1.26 o 7 7 1 64.55 65.00 1.75 o 8 7 1 5.63 7.45 0.60 o -5 8 1 12.06 12.37 0.36 o -4 8 1 44.13 41.25 0.77 o -3 8 1 84.23 87.15 1.48 o -2 8 1 13.72 11.94 0.32 o -1 8 1 2.16 3.27 0.18 o 0 8 1 21.62 19.72 0.47 o 1 8 1 24.28 18.40 0.40 o 2 8 1 20.88 23.22 0.54 o 3 8 1 88.83 87.84 1.40 o 4 8 1 38.53 35.58 0.77 o 5 8 1 5.58 4.92 0.23 o 6 8 1 8.00 8.96 0.32 o 7 8 1 19.77 19.70 0.62 o -3 9 1 73.69 81.39 2.16 o -2 9 1 56.49 65.93 1.38 o -1 9 1 2.55 3.06 0.14 o 0 9 1 29.72 32.59 1.07 o 1 9 1 4.27 3.06 0.20 o 2 9 1 0.74 0.63 0.12 o 3 9 1 47.71 43.38 1.40 o 4 9 1 11.73 13.50 0.36 o 5 9 1 57.13 55.08 0.98 o 6 9 1 25.15 22.66 1.52 o -1 10 1 31.65 26.96 0.71 o 0 10 1 62.57 55.72 1.83 o 1 10 1 11.47 10.64 0.46 o 2 10 1 5.52 6.61 0.24 o 3 10 1 21.70 21.23 0.55 o 4 10 1 35.96 31.57 1.52 o -2 -9 2 5.31 5.17 0.20 o -1 -9 2 10.01 9.10 0.29 o 0 -9 2 9.14 9.53 0.29 o 1 -9 2 17.16 20.07 0.53 o 2 -9 2 39.43 40.16 1.92 o -4 -8 2 1.01 1.60 0.12 o -3 -8 2 4.54 5.61 0.19 o -2 -8 2 62.05 62.53 1.16 o -1 -8 2 18.28 17.74 0.41 o 0 -8 2 7.39 7.07 0.24 o 1 -8 2 1.17 1.18 0.13 o 2 -8 2 10.78 9.17 0.39 o 3 -8 2 8.73 11.97 0.54 o 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