#------------------------------------------------------------------------------ #$Date: 2024-10-10 20:08:48 +0300 (Thu, 10 Oct 2024) $ #$Revision: 295415 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/57/28/1572854.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_1572854 _cell_angle_alpha 113.251 _cell_angle_beta 105.083 _cell_angle_gamma 98.375 _cell_length_a 11.2834 _cell_length_b 13.3905 _cell_length_c 13.4806 _exptl_crystal_F_000 748.00 _reflns_d_resolution_high 0.8291 _cod_data_source_file sken54.fcf _cod_data_source_block sken54 _shelx_title ' sken54_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 189.51 _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 0 235.88 210.37 4.63 o 2 0 0 3504.36 3573.09 84.50 o 3 0 0 1008.61 802.98 17.16 o 4 0 0 28.86 17.84 0.62 o 5 0 0 81.30 85.75 1.62 o 6 0 0 1969.83 2152.59 34.01 o 7 0 0 537.70 571.34 10.16 o 8 0 0 1007.80 1090.08 20.71 o 9 0 0 615.68 628.66 12.60 o 10 0 0 80.00 84.28 4.39 o 11 0 0 103.71 102.01 5.67 o 12 0 0 26.86 22.67 2.62 o -12 1 0 8.27 12.64 2.18 o -11 1 0 79.37 83.04 4.46 o -10 1 0 321.69 333.06 11.69 o -9 1 0 1328.69 1458.14 44.20 o -8 1 0 1050.32 1064.19 23.21 o -7 1 0 1309.83 1392.37 20.72 o -6 1 0 2.19 3.93 0.43 o -5 1 0 160.19 152.14 2.63 o -4 1 0 9.01 22.93 0.70 o -3 1 0 4257.83 4705.50 112.43 o -2 1 0 1177.07 1264.23 22.96 o -1 1 0 2033.55 2242.14 86.26 o 1 1 0 845.77 901.37 23.07 o 2 1 0 470.69 525.97 10.24 o 3 1 0 100.59 90.54 2.02 o 4 1 0 19.05 28.00 1.56 o 5 1 0 323.56 322.47 6.38 o 6 1 0 3.80 1.87 0.41 o 7 1 0 927.52 933.34 19.87 o 8 1 0 668.14 692.72 12.30 o 9 1 0 0.21 1.97 0.89 o 10 1 0 1.09 -0.46 2.01 o 11 1 0 6.54 4.80 1.74 o 12 1 0 3.90 5.23 1.74 o -12 2 0 36.42 44.56 8.72 o -11 2 0 141.33 137.06 6.37 o -10 2 0 107.36 107.01 7.19 o -9 2 0 33.84 31.51 1.98 o -8 2 0 0.14 1.67 0.89 o -7 2 0 1838.01 1916.81 32.65 o -6 2 0 2.05 7.51 0.78 o -5 2 0 157.17 144.86 2.51 o -4 2 0 6045.64 6771.69 141.39 o -2 2 0 106.45 131.96 5.58 o -1 2 0 9069.72 11148.77 327.96 o 0 2 0 1.82 0.99 0.44 o 1 2 0 8569.30 9200.45 270.32 o 2 2 0 403.32 410.60 7.81 o 3 2 0 7210.05 7777.06 146.68 o 4 2 0 3535.44 3610.79 63.61 o 5 2 0 3902.74 4002.68 74.59 o 6 2 0 769.42 742.05 11.94 o 7 2 0 344.70 346.13 6.41 o 8 2 0 232.43 224.75 4.67 o 9 2 0 82.13 80.07 2.30 o 10 2 0 3.40 5.53 1.26 o 11 2 0 116.51 117.27 6.10 o -13 3 0 136.05 143.86 6.98 o -12 3 0 28.11 40.03 6.32 o -11 3 0 43.19 39.32 3.58 o -10 3 0 1552.59 1709.11 41.99 o -9 3 0 67.38 70.67 2.64 o -8 3 0 961.38 956.64 38.08 o -7 3 0 8.05 10.26 1.38 o -6 3 0 1993.69 1938.60 63.51 o -5 3 0 1709.55 1872.16 66.64 o -4 3 0 150.33 162.80 13.42 o -3 3 0 8957.29 10121.06 273.34 o -2 3 0 35915.19 43590.85 1809.90 o -1 3 0 463.21 492.33 11.11 o 0 3 0 491.55 442.53 11.61 o 1 3 0 4661.13 4648.29 99.48 o 2 3 0 92.51 79.00 1.59 o 3 3 0 10839.74 11229.43 269.29 o 4 3 0 16.43 16.84 0.81 o 5 3 0 286.88 238.18 4.45 o 6 3 0 431.73 439.21 8.76 o 7 3 0 23.84 16.78 1.07 o 8 3 0 123.27 135.80 3.07 o 9 3 0 49.21 46.88 1.80 o 10 3 0 9.25 11.88 1.07 o 11 3 0 7.39 6.10 1.74 o -13 4 0 226.52 240.17 10.90 o -12 4 0 776.89 812.23 26.25 o -11 4 0 678.38 697.98 24.89 o -10 4 0 181.55 192.89 6.63 o -9 4 0 100.62 116.24 3.72 o -8 4 0 5.92 5.54 0.89 o -7 4 0 38.81 33.44 1.49 o -6 4 0 667.66 664.41 16.50 o -5 4 0 354.18 349.18 10.12 o -4 4 0 1559.60 1455.45 37.19 o -3 4 0 1680.87 1695.81 42.67 o -2 4 0 9131.96 9487.65 280.49 o -1 4 0 65.88 51.10 2.09 o 0 4 0 323.20 301.21 6.47 o 1 4 0 854.42 768.33 15.07 o 2 4 0 3780.72 3980.57 94.69 o 3 4 0 254.49 273.26 5.27 o 4 4 0 42.43 48.14 1.64 o 5 4 0 6.64 3.26 1.80 o 6 4 0 244.54 260.81 7.14 o 7 4 0 522.58 518.08 10.19 o 8 4 0 240.15 247.32 5.79 o 9 4 0 0.40 -0.05 2.01 o 10 4 0 7.63 7.71 1.70 o 11 4 0 121.10 129.91 6.54 o -12 5 0 48.72 42.34 2.80 o -11 5 0 419.55 394.50 15.62 o -10 5 0 1.42 1.96 1.03 o -9 5 0 37.70 45.12 2.72 o -8 5 0 128.76 121.86 3.70 o -7 5 0 576.54 537.96 11.84 o -6 5 0 2773.67 2710.94 56.61 o -5 5 0 36.63 31.24 3.37 o -4 5 0 1181.93 1201.19 30.98 o -3 5 0 139.00 150.45 7.16 o -2 5 0 538.72 472.79 11.61 o -1 5 0 157.62 141.59 4.47 o 0 5 0 513.16 513.75 12.10 o 1 5 0 1883.57 1821.79 60.66 o 2 5 0 9922.94 11673.88 343.84 o 3 5 0 374.08 420.51 9.56 o 4 5 0 1552.08 1612.89 33.94 o 5 5 0 106.48 107.56 3.70 o 6 5 0 75.90 74.21 2.67 o 7 5 0 0.24 -0.19 0.65 o 8 5 0 207.32 256.82 6.22 o 9 5 0 1.22 1.27 2.90 o 10 5 0 2.99 1.26 1.89 o -12 6 0 370.37 385.57 13.87 o -11 6 0 293.90 287.69 10.48 o -10 6 0 228.42 222.73 12.83 o -9 6 0 654.52 633.74 18.81 o -8 6 0 226.54 214.44 6.06 o -7 6 0 51.63 40.70 1.95 o -6 6 0 165.07 164.21 4.02 o -5 6 0 3371.87 3627.45 67.77 o -4 6 0 665.04 622.71 14.91 o -3 6 0 206.02 191.79 5.26 o -2 6 0 648.70 679.73 26.87 o -1 6 0 463.69 447.81 28.55 o 0 6 0 417.75 448.18 12.35 o 1 6 0 2029.26 2060.98 52.09 o 2 6 0 493.21 469.59 9.32 o 3 6 0 1787.34 1777.28 33.71 o 4 6 0 105.83 107.24 2.95 o 5 6 0 372.10 346.52 9.24 o 6 6 0 12.62 10.65 1.21 o 7 6 0 217.74 220.10 5.37 o 8 6 0 658.15 675.79 23.30 o 9 6 0 40.79 29.49 3.98 o 10 6 0 2.08 1.74 1.74 o -12 7 0 319.62 319.90 12.42 o -11 7 0 16.55 13.95 2.18 o -10 7 0 47.44 49.61 3.21 o -9 7 0 252.99 241.62 8.95 o -8 7 0 260.08 256.57 7.30 o -7 7 0 0.47 0.98 0.94 o -6 7 0 1173.71 1158.95 22.30 o -5 7 0 262.84 273.88 5.77 o -4 7 0 928.72 880.16 18.78 o -3 7 0 745.99 761.53 18.93 o -2 7 0 117.11 109.25 4.05 o -1 7 0 1486.26 1395.68 29.68 o 0 7 0 798.45 777.19 24.95 o 1 7 0 466.13 390.72 12.33 o 2 7 0 191.15 167.79 3.85 o 3 7 0 752.35 719.80 14.19 o 4 7 0 264.37 255.46 6.11 o 5 7 0 230.20 234.87 7.52 o 6 7 0 152.63 157.46 6.70 o 7 7 0 116.72 135.84 3.77 o 8 7 0 220.69 203.81 5.34 o 9 7 0 13.56 9.69 3.27 o -12 8 0 306.39 319.10 17.87 o -11 8 0 137.98 153.99 8.50 o -10 8 0 159.75 168.28 14.82 o -9 8 0 10.90 10.56 1.56 o -8 8 0 777.17 785.69 19.89 o -7 8 0 71.61 79.52 2.74 o -6 8 0 69.08 76.88 2.76 o -5 8 0 17.34 16.50 1.28 o -4 8 0 1367.74 1319.12 28.21 o -3 8 0 274.74 274.08 7.46 o -2 8 0 5.11 10.54 1.02 o -1 8 0 2107.52 2251.40 47.61 o 0 8 0 151.13 163.85 4.46 o 1 8 0 83.54 88.73 3.52 o 2 8 0 0.44 1.31 0.79 o 3 8 0 95.32 112.51 3.58 o 4 8 0 1.50 -0.44 1.31 o 5 8 0 59.16 38.45 2.91 o 6 8 0 50.18 41.42 11.33 o 7 8 0 4.66 2.68 1.15 o 8 8 0 0.52 3.69 1.64 o -12 9 0 13.85 15.11 3.71 o -11 9 0 164.38 169.59 12.42 o -10 9 0 445.09 466.43 15.82 o -9 9 0 319.58 333.05 17.87 o -8 9 0 30.63 32.26 4.32 o -7 9 0 86.72 84.65 3.44 o -6 9 0 47.65 52.93 2.29 o -5 9 0 81.55 68.62 2.33 o -4 9 0 642.80 650.85 12.89 o -3 9 0 2.25 1.56 1.06 o -2 9 0 28.51 19.12 1.43 o -1 9 0 881.63 924.76 22.78 o 0 9 0 449.80 447.76 10.77 o 1 9 0 177.08 153.68 3.97 o 2 9 0 175.79 159.77 5.11 o 3 9 0 63.24 67.27 3.63 o 4 9 0 4.37 3.43 1.29 o 5 9 0 32.84 28.34 11.33 o 6 9 0 2025.58 2212.51 67.41 o 7 9 0 36.75 30.78 5.01 o -11 10 0 7.63 5.34 1.71 o -10 10 0 140.61 149.72 9.15 o -9 10 0 55.44 52.60 3.10 o -8 10 0 158.75 162.86 5.41 o -7 10 0 3.31 3.94 1.33 o -6 10 0 716.31 727.72 18.56 o -5 10 0 7.84 8.48 1.30 o -4 10 0 545.89 541.60 12.52 o -3 10 0 493.18 469.47 9.95 o -2 10 0 673.40 658.83 15.72 o -1 10 0 285.64 275.53 7.08 o 0 10 0 32.46 26.70 2.36 o 1 10 0 100.44 99.44 3.61 o 2 10 0 233.93 229.87 6.90 o 3 10 0 142.21 138.49 6.10 o 4 10 0 0.29 4.02 1.72 o 5 10 0 65.34 70.97 9.37 o 6 10 0 525.89 548.38 23.54 o -11 11 0 9.15 7.08 3.92 o -10 11 0 122.06 139.75 16.35 o -9 11 0 1.95 1.29 1.49 o -8 11 0 189.18 195.51 6.24 o -7 11 0 206.40 207.50 6.48 o -6 11 0 13.03 12.17 1.63 o -5 11 0 18.85 14.96 1.68 o -4 11 0 87.66 97.91 3.52 o -3 11 0 71.89 63.78 2.92 o -2 11 0 29.23 23.66 1.61 o -1 11 0 837.56 895.09 20.14 o 0 11 0 0.77 2.40 1.16 o 1 11 0 60.34 56.21 2.87 o 2 11 0 3.41 1.06 2.30 o 3 11 0 9.32 6.65 4.14 o 4 11 0 169.19 186.05 18.75 o 5 11 0 16.21 14.82 2.18 o -10 12 0 21.29 9.21 1.92 o -9 12 0 69.76 72.28 6.25 o -8 12 0 5.53 5.41 3.02 o -7 12 0 59.44 55.20 3.24 o -6 12 0 38.87 41.08 3.31 o -5 12 0 14.16 11.52 3.55 o -4 12 0 18.69 20.06 3.19 o -3 12 0 254.12 256.56 9.24 o -2 12 0 29.46 33.16 2.51 o -1 12 0 33.88 30.29 3.14 o 0 12 0 149.13 158.85 6.54 o 1 12 0 29.83 30.19 3.62 o 2 12 0 4.47 5.23 1.74 o 3 12 0 25.78 23.98 2.18 o 4 12 0 622.70 735.80 30.95 o -9 13 0 1.35 3.92 1.77 o -8 13 0 231.58 228.06 7.69 o -7 13 0 352.17 392.09 12.32 o -6 13 0 285.97 283.02 8.81 o -5 13 0 120.09 121.50 3.73 o -4 13 0 153.67 154.65 8.25 o -3 13 0 1058.51 1141.85 34.21 o -2 13 0 165.75 180.57 6.27 o -1 13 0 79.81 78.80 3.77 o 0 13 0 80.60 81.24 3.87 o 1 13 0 2.98 3.15 1.59 o 2 13 0 131.67 145.17 6.98 o -7 14 0 1.90 2.83 4.58 o -6 14 0 176.41 171.89 6.45 o -5 14 0 211.52 205.65 10.68 o -4 14 0 182.96 186.68 6.58 o -3 14 0 415.28 448.68 13.86 o -2 14 0 65.26 65.98 3.77 o -1 14 0 5.74 6.71 1.77 o 0 14 0 366.38 372.81 11.77 o 2 -15 1 433.68 432.86 19.62 o 3 -15 1 326.38 347.41 16.13 o 4 -15 1 60.35 67.57 5.67 o 5 -15 1 78.97 68.77 7.85 o -1 -14 1 320.09 319.73 10.47 o 0 -14 1 193.24 197.09 7.07 o 1 -14 1 12.10 9.59 3.05 o 2 -14 1 144.41 160.43 8.72 o 3 -14 1 360.17 381.85 17.44 o 4 -14 1 583.74 599.72 40.54 o 5 -14 1 145.17 144.12 7.63 o 6 -14 1 38.88 33.07 2.62 o 7 -14 1 31.68 26.37 4.80 o 8 -14 1 25.06 19.03 2.09 o -3 -13 1 45.17 37.93 3.92 o -2 -13 1 6.20 5.52 2.40 o -1 -13 1 5.84 3.53 1.74 o 0 -13 1 415.17 439.99 13.69 o 1 -13 1 304.74 308.37 9.99 o 2 -13 1 18.29 12.54 1.51 o 3 -13 1 723.16 765.05 19.03 o 4 -13 1 502.66 510.07 13.37 o 5 -13 1 44.47 43.07 3.23 o 6 -13 1 9.44 3.96 1.96 o 7 -13 1 4.01 4.22 1.66 o 8 -13 1 5.59 5.66 2.88 o 9 -13 1 51.66 54.77 5.00 o -5 -12 1 1.20 3.49 2.18 o -4 -12 1 18.68 21.36 2.62 o -3 -12 1 309.95 305.12 13.51 o -2 -12 1 19.04 10.81 1.56 o 0 -12 1 1347.35 1416.24 35.36 o 1 -12 1 1224.02 1195.60 52.98 o 2 -12 1 19.68 22.51 1.55 o 3 -12 1 690.14 720.68 14.51 o 4 -12 1 56.77 51.65 2.79 o 5 -12 1 3.58 4.82 1.32 o 6 -12 1 12.50 -3.05 8.28 o 7 -12 1 4.93 4.28 1.43 o 8 -12 1 274.85 282.60 8.56 o 9 -12 1 161.32 178.28 8.62 o 10 -12 1 3.30 11.33 10.03 o -6 -11 1 2.05 0.44 2.18 o -5 -11 1 295.60 309.48 13.51 o -4 -11 1 130.71 130.79 6.54 o -3 -11 1 245.44 253.68 24.85 o -2 -11 1 0.35 1.78 1.16 o -1 -11 1 0.14 2.00 1.14 o 0 -11 1 2866.02 3038.17 64.33 o 1 -11 1 41.42 34.54 2.71 o 2 -11 1 51.08 46.24 1.97 o 3 -11 1 0.49 2.41 1.27 o 4 -11 1 403.71 379.53 8.51 o 5 -11 1 380.66 381.89 9.45 o 6 -11 1 56.69 55.23 3.05 o 7 -11 1 0.10 1.24 1.33 o 8 -11 1 49.23 49.59 3.10 o 9 -11 1 207.41 208.84 6.63 o 10 -11 1 41.06 42.01 6.10 o 11 -11 1 74.51 67.81 6.54 o -7 -10 1 992.46 1156.45 48.39 o -6 -10 1 23.90 33.57 3.49 o -5 -10 1 30.64 23.56 5.67 o -4 -10 1 2.93 7.65 5.23 o -3 -10 1 107.98 110.43 4.14 o -2 -10 1 524.84 499.29 11.84 o -1 -10 1 31.15 28.34 5.24 o 0 -10 1 0.58 2.22 1.63 o 1 -10 1 2.67 3.67 1.26 o 2 -10 1 178.92 165.10 5.11 o 3 -10 1 10.43 11.16 1.15 o 4 -10 1 3.94 4.46 0.91 o 5 -10 1 82.21 68.55 2.79 o 6 -10 1 33.08 29.82 2.77 o 7 -10 1 2.23 3.69 1.32 o 8 -10 1 136.11 130.94 4.97 o 9 -10 1 110.48 104.77 5.23 o 10 -10 1 25.64 26.96 2.88 o 11 -10 1 9.31 6.12 1.71 o -8 -9 1 1.52 0.87 1.74 o -7 -9 1 345.08 355.32 23.54 o -6 -9 1 2.98 5.33 4.14 o -5 -9 1 403.45 380.13 13.78 o -4 -9 1 56.01 46.42 2.91 o -3 -9 1 383.53 362.93 14.53 o -2 -9 1 795.25 751.77 16.89 o -1 -9 1 4.53 4.31 1.26 o 0 -9 1 126.44 117.42 3.61 o 1 -9 1 197.80 220.45 5.65 o 2 -9 1 3.48 3.11 0.97 o 3 -9 1 128.14 123.80 3.96 o 4 -9 1 483.92 498.20 14.40 o 5 -9 1 432.17 401.84 9.10 o 6 -9 1 43.91 36.38 1.79 o 7 -9 1 51.15 51.00 2.60 o 8 -9 1 6.15 2.90 1.41 o 9 -9 1 430.39 454.57 15.40 o 10 -9 1 31.26 34.68 4.58 o 11 -9 1 154.96 166.23 7.06 o 12 -9 1 16.90 18.17 8.07 o -9 -8 1 600.01 634.70 27.03 o -8 -8 1 5.29 9.20 1.62 o -7 -8 1 396.70 407.28 9.47 o -6 -8 1 11.02 6.81 3.35 o -5 -8 1 252.33 243.84 7.10 o -4 -8 1 9.38 5.31 0.94 o -3 -8 1 179.55 178.49 5.78 o -2 -8 1 1968.58 1891.77 35.85 o -1 -8 1 912.98 831.51 18.25 o 0 -8 1 540.58 475.59 9.48 o 1 -8 1 652.34 628.33 13.83 o 2 -8 1 56.31 34.92 1.62 o 3 -8 1 686.04 638.24 16.13 o 4 -8 1 33.68 38.74 2.14 o 5 -8 1 79.09 73.40 2.33 o 6 -8 1 80.29 79.37 2.39 o 7 -8 1 1037.52 1044.34 25.95 o 8 -8 1 587.82 590.93 18.45 o 9 -8 1 128.06 128.17 5.76 o 10 -8 1 8.78 6.21 2.07 o 11 -8 1 565.66 579.23 19.38 o 12 -8 1 104.89 88.95 4.96 o -9 -7 1 866.39 839.37 23.10 o -8 -7 1 7.74 4.26 1.57 o -7 -7 1 58.28 51.14 1.80 o -6 -7 1 2.33 1.31 1.54 o -5 -7 1 259.01 219.86 6.23 o -4 -7 1 19.18 13.88 2.36 o -3 -7 1 659.33 632.72 14.19 o -2 -7 1 1243.54 1230.55 23.56 o -1 -7 1 2.22 0.86 0.68 o 0 -7 1 650.62 610.41 11.86 o 1 -7 1 2114.21 2186.28 77.74 o 2 -7 1 167.84 157.85 4.53 o 3 -7 1 479.68 491.58 12.88 o 4 -7 1 156.95 194.45 7.40 o 5 -7 1 3.74 7.89 0.83 o 6 -7 1 370.49 348.84 7.84 o 7 -7 1 138.87 121.58 3.84 o 8 -7 1 113.34 121.10 4.98 o 9 -7 1 1.17 2.18 1.27 o 10 -7 1 58.32 59.39 3.69 o 11 -7 1 556.28 604.80 20.00 o 12 -7 1 432.21 440.59 15.47 o -10 -6 1 37.90 7.85 17.00 o -9 -6 1 294.38 282.37 6.84 o -8 -6 1 552.61 532.25 10.67 o -7 -6 1 90.07 81.24 4.43 o -6 -6 1 48.43 52.38 3.41 o -5 -6 1 14.84 10.93 0.92 o -4 -6 1 1011.76 924.13 20.22 o -3 -6 1 966.11 972.96 18.68 o -2 -6 1 163.55 143.14 3.16 o -1 -6 1 451.79 497.78 13.16 o 0 -6 1 131.94 156.08 5.75 o 1 -6 1 2299.04 2313.73 68.73 o 2 -6 1 250.69 215.21 5.72 o 3 -6 1 852.63 830.13 24.31 o 4 -6 1 2713.18 2879.22 69.38 o 5 -6 1 254.43 235.73 5.35 o 6 -6 1 192.49 181.99 3.62 o 7 -6 1 624.05 583.26 12.76 o 8 -6 1 45.03 38.56 1.92 o 9 -6 1 408.36 393.43 10.48 o 10 -6 1 41.10 38.05 5.06 o 11 -6 1 6.87 3.73 1.79 o 12 -6 1 69.25 68.88 11.77 o -11 -5 1 146.46 141.68 6.98 o -10 -5 1 84.05 78.83 4.78 o -9 -5 1 9.04 12.03 2.13 o -8 -5 1 117.55 134.71 3.09 o -7 -5 1 327.15 344.79 6.99 o -6 -5 1 1284.22 1297.71 31.84 o -5 -5 1 60.04 48.92 2.61 o -4 -5 1 1323.59 1330.35 25.28 o -3 -5 1 11.46 15.64 1.22 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