#------------------------------------------------------------------------------ #$Date: 2024-10-05 04:58:49 +0300 (Sat, 05 Oct 2024) $ #$Revision: 295071 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/26/2312663.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_2312663 _cell_angle_alpha 90.000 _cell_angle_beta 106.538 _cell_angle_gamma 90.000 _cell_length_a 13.1498 _cell_length_b 12.1582 _cell_length_c 20.6224 _exptl_crystal_F_000 1424.00 _reflns_d_resolution_high 0.7501 _cod_data_source_file ov3175IIsup3.hkl _cod_data_source_block II _shelx_title ' shelxt_a.res in I2/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 413.97 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -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 0 565.07 460.39 29.06 o 4 0 0 952.90 1183.87 68.83 o 6 0 0 3731.89 3521.02 146.84 o 8 0 0 2016.58 2528.34 145.31 o 10 0 0 5074.17 3469.51 914.67 o 12 0 0 62.95 53.53 26.00 o 14 0 0 507.71 588.88 99.42 o 16 0 0 609.67 410.51 380.86 o 3 1 0 19927.36 17878.70 111.57 o 5 1 0 13052.22 13198.43 122.54 o 7 1 0 3624.11 3769.46 115.81 o 9 1 0 194.38 187.12 29.14 o 11 1 0 482.80 369.99 60.97 o 13 1 0 238.85 264.44 45.89 o 15 1 0 273.58 301.19 52.05 o 2 2 0 71253.98 67209.82 483.34 o 4 2 0 248.33 273.79 22.35 o 6 2 0 113.52 136.02 13.59 o 8 2 0 479.69 460.68 43.00 o 10 2 0 34.28 11.41 6.97 o 12 2 0 225.25 251.58 41.63 o 14 2 0 726.23 811.84 82.11 o 16 2 0 338.61 188.97 105.31 o 3 3 0 19393.83 18677.29 315.09 o 5 3 0 4333.97 4771.74 260.02 o 7 3 0 10.07 4.19 3.15 o 9 3 0 12.02 94.43 26.05 o 11 3 0 47.47 40.56 16.12 o 13 3 0 750.85 834.56 79.22 o 15 3 0 64.58 75.63 27.15 o 0 4 0 10297.87 10116.42 157.54 o 2 4 0 1790.79 1645.47 43.49 o 4 4 0 4800.40 5036.80 189.66 o 6 4 0 1550.59 1618.52 112.42 o 8 4 0 419.75 390.75 28.01 o 10 4 0 73.55 72.34 18.35 o 12 4 0 89.39 97.13 24.78 o 14 4 0 143.58 61.52 24.44 o 16 4 0 27.65 36.51 21.58 o 1 5 0 1230.79 540.78 529.99 o 3 5 0 2153.18 1212.69 1119.63 o 5 5 0 458.21 536.87 70.36 o 7 5 0 372.99 408.94 22.85 o 9 5 0 160.40 161.96 19.00 o 11 5 0 1997.27 1756.56 103.56 o 13 5 0 76.59 25.53 12.97 o 15 5 0 748.63 454.53 182.36 o 0 6 0 6647.12 6924.26 160.60 o 4 6 0 362.85 178.12 224.84 o 8 6 0 1260.32 1105.93 34.66 o 10 6 0 1733.59 1465.27 60.80 o 12 6 0 820.58 706.88 69.75 o 14 6 0 6.49 22.26 13.40 o 1 7 0 6913.49 7194.82 227.90 o 3 7 0 195.00 10.71 22.94 o 5 7 0 753.88 373.49 293.67 o 7 7 0 194.19 415.94 52.77 o 9 7 0 9.46 -0.71 4.87 o 11 7 0 1419.60 1337.97 90.98 o 13 7 0 81.42 30.90 20.66 o 15 7 0 484.00 39.10 35.18 o 0 8 0 6333.63 6221.26 723.48 o 2 8 0 36.10 122.57 23.79 o 4 8 0 10.51 1.53 7.65 o 8 8 0 1014.86 978.59 97.06 o 10 8 0 88.65 53.63 17.41 o 12 8 0 0.01 -7.30 11.98 o 14 8 0 0.02 2.04 17.78 o 1 9 0 550.20 453.66 50.29 o 3 9 0 2961.06 3221.10 139.53 o 5 9 0 0.16 -29.06 29.06 o 7 9 0 131.09 88.71 26.00 o 9 9 0 653.95 558.67 106.30 o 11 9 0 25.94 9.69 12.31 o 0 10 0 15.55 3.75 5.88 o 2 10 0 2509.04 2744.49 106.10 o 4 10 0 4480.62 4952.67 256.96 o 6 10 0 357.87 -1.53 16.83 o 8 10 0 503.12 566.81 69.59 o 10 10 0 325.34 -19.88 32.12 o 12 10 0 99.77 13.77 32.12 o 1 11 0 0.82 0.79 5.52 o 3 11 0 230.65 307.35 38.05 o 5 11 0 1026.73 1295.53 142.25 o 7 11 0 419.78 163.59 269.20 o 9 11 0 363.96 9.18 19.88 o 11 11 0 183.25 -44.36 44.36 o 0 12 0 1707.28 1921.11 191.19 o 2 12 0 412.81 381.53 43.10 o 4 12 0 10.18 12.40 15.03 o 6 12 0 44.42 7.65 9.18 o 8 12 0 97.80 96.06 26.59 o 10 12 0 303.86 18.35 26.00 o 1 13 0 325.81 354.66 58.13 o 3 13 0 256.65 303.82 49.87 o 5 13 0 41.73 57.06 19.62 o 7 13 0 91.36 95.58 26.48 o 9 13 0 535.74 614.88 128.48 o 0 14 0 660.79 720.42 130.01 o 2 14 0 82.37 99.54 33.32 o 4 14 0 204.66 238.61 81.07 o 6 14 0 15.48 23.23 10.89 o 8 14 0 219.48 240.14 73.42 o 1 15 0 10.72 -10.26 12.84 o 3 15 0 8.38 26.00 24.47 o 5 15 0 63.46 84.13 47.42 o 0 16 0 558.02 807.60 146.84 o 2 16 0 1.87 -26.00 32.12 o -16 1 1 878.21 997.21 99.34 o -14 1 1 43.08 40.62 24.47 o -12 1 1 475.01 404.40 31.32 o -10 1 1 1485.97 1486.30 89.59 o -8 1 1 1141.36 1314.37 72.85 o -6 1 1 6.62 5.61 4.10 o -4 1 1 778.65 1015.62 44.64 o -2 1 1 259.42 234.02 24.47 o 2 1 1 5780.99 5576.78 104.18 o 4 1 1 72.75 60.13 8.43 o 6 1 1 24.26 31.04 7.27 o 8 1 1 2136.70 2331.18 99.34 o 10 1 1 3601.44 3749.97 182.02 o 12 1 1 195.76 206.15 37.12 o 14 1 1 353.60 111.64 106.63 o 16 1 1 83.77 60.67 21.98 o -15 2 1 166.66 194.93 42.14 o -13 2 1 125.94 102.95 29.83 o -11 2 1 318.96 310.38 32.83 o -9 2 1 3094.07 3293.99 125.00 o -7 2 1 3051.58 2929.86 102.34 o -5 2 1 11286.24 11212.34 238.84 o -3 2 1 105752.44 94868.61 630.17 o -1 2 1 14654.71 12915.78 136.89 o 3 2 1 1140.37 994.58 25.79 o 5 2 1 14175.98 15205.01 146.06 o 7 2 1 57.27 90.97 12.79 o 9 2 1 150.41 147.17 25.40 o 11 2 1 830.83 841.08 71.62 o 13 2 1 96.34 79.01 46.27 o 15 2 1 1026.45 602.85 333.81 o -16 3 1 0.25 6.06 19.12 o -14 3 1 2244.29 2413.88 142.16 o -12 3 1 1520.52 1496.06 99.47 o -10 3 1 36.91 64.90 18.35 o -8 3 1 394.41 436.17 48.95 o -6 3 1 7966.83 8488.99 267.50 o -4 3 1 46610.12 44693.36 515.46 o -2 3 1 20485.40 19676.09 281.44 o 0 3 1 34.01 56.59 13.77 o 2 3 1 6216.90 4133.86 2335.62 o 4 3 1 198.30 180.55 13.35 o 6 3 1 868.82 906.96 39.01 o 8 3 1 4.92 0.05 3.47 o 10 3 1 37.12 19.52 8.06 o 12 3 1 989.67 1052.83 85.53 o 14 3 1 167.37 77.23 54.75 o 16 3 1 228.91 85.40 79.48 o -15 4 1 952.15 826.26 86.89 o -13 4 1 204.34 224.34 30.31 o -11 4 1 92.77 75.83 21.55 o -9 4 1 549.87 580.63 53.27 o -7 4 1 1642.95 1539.57 51.03 o -5 4 1 290.91 151.43 35.18 o -3 4 1 1610.37 1419.42 90.24 o -1 4 1 23.58 13.77 6.12 o 3 4 1 20.82 19.03 9.03 o 5 4 1 445.40 617.20 34.44 o 7 4 1 694.05 801.61 39.81 o 9 4 1 43.88 74.18 13.11 o 11 4 1 602.48 488.00 54.37 o 13 4 1 786.71 370.37 260.95 o 15 4 1 38.92 37.78 18.47 o -16 5 1 5.44 0.88 8.39 o -14 5 1 124.25 151.83 25.32 o -12 5 1 360.64 353.02 55.83 o -10 5 1 30.75 20.24 15.78 o -8 5 1 0.06 -0.57 1.58 o -6 5 1 7437.27 7542.92 244.73 o -4 5 1 6382.11 6447.04 223.31 o -2 5 1 25.34 6.12 3.67 o 0 5 1 7524.74 7527.02 430.57 o 4 5 1 248.52 87.38 100.19 o 6 5 1 76.88 116.05 13.55 o 8 5 1 1346.26 1397.72 56.77 o 10 5 1 25.97 63.41 13.19 o 12 5 1 54.33 43.92 17.54 o 14 5 1 22.81 19.90 12.92 o -15 6 1 83.29 54.04 25.68 o -13 6 1 293.22 325.70 49.95 o -11 6 1 286.82 343.81 45.73 o -9 6 1 583.78 670.14 39.76 o -7 6 1 143.88 175.24 26.81 o -5 6 1 655.52 561.34 73.42 o -3 6 1 5624.19 5293.76 201.90 o -1 6 1 267.43 101.39 136.13 o 1 6 1 2556.63 2025.76 676.06 o 5 6 1 2167.01 2211.50 83.46 o 7 6 1 131.23 69.29 11.26 o 9 6 1 21.70 13.17 8.17 o 11 6 1 470.63 170.85 132.02 o 13 6 1 175.02 44.71 38.86 o 15 6 1 10.49 20.71 16.96 o -14 7 1 28.03 26.93 10.60 o -12 7 1 36.25 22.68 11.24 o -10 7 1 259.91 224.11 24.27 o -8 7 1 241.81 250.02 22.34 o -6 7 1 5030.63 5067.39 246.26 o -4 7 1 263.47 6.12 24.47 o -2 7 1 2.44 8.60 3.47 o 0 7 1 121.55 116.81 16.83 o 2 7 1 22.20 18.35 6.12 o 6 7 1 92.62 38.53 16.78 o 8 7 1 4.21 9.27 5.96 o 10 7 1 24.10 7.74 5.74 o 12 7 1 434.33 180.13 115.90 o 14 7 1 38.67 24.85 28.30 o -13 8 1 219.68 -0.53 22.96 o -11 8 1 257.30 235.55 38.76 o -9 8 1 416.05 258.76 57.26 o -7 8 1 1.37 8.59 11.18 o -5 8 1 132.59 19.88 26.00 o -3 8 1 28.79 25.46 22.94 o -1 8 1 570.08 654.02 33.47 o 1 8 1 2503.48 2627.92 89.77 o 3 8 1 45.75 32.12 22.94 o 7 8 1 3713.39 3768.01 103.18 o 9 8 1 99.12 35.35 13.14 o 11 8 1 34.26 6.51 7.39 o 13 8 1 81.80 50.48 36.71 o -14 9 1 30.24 15.60 42.06 o -12 9 1 95.43 64.80 21.68 o -10 9 1 3.99 15.05 10.44 o -8 9 1 0.90 4.29 5.67 o -2 9 1 2113.02 2333.56 92.52 o 0 9 1 366.88 396.09 27.08 o 2 9 1 155.22 135.01 22.71 o 4 9 1 8229.98 7155.22 324.26 o 6 9 1 855.37 642.37 562.11 o 8 9 1 1869.91 1709.63 151.43 o 10 9 1 313.75 122.09 126.95 o 12 9 1 106.06 6.12 30.59 o -11 10 1 0.01 15.30 36.71 o -9 10 1 192.83 155.05 25.24 o -7 10 1 91.80 6.12 19.88 o -5 10 1 0.33 24.47 29.06 o -3 10 1 299.09 247.50 33.50 o -1 10 1 206.44 172.98 18.59 o 1 10 1 1.33 -2.43 2.43 o 3 10 1 1472.59 1540.25 131.54 o 5 10 1 123.65 172.84 50.48 o 7 10 1 74.26 101.99 19.11 o 9 10 1 280.72 -33.65 53.53 o 11 10 1 315.79 -30.59 36.71 o -12 11 1 27.09 45.89 47.42 o -10 11 1 265.97 -53.53 53.53 o -8 11 1 649.83 731.40 56.71 o -6 11 1 20.05 4.59 10.71 o -4 11 1 90.49 76.37 22.79 o -2 11 1 40.14 11.21 5.45 o 0 11 1 1028.94 1013.57 60.20 o 2 11 1 177.45 176.52 29.88 o 4 11 1 33.39 56.59 26.00 o 6 11 1 4000.76 4514.73 172.52 o 8 11 1 957.45 976.52 453.51 o 10 11 1 13.10 -1.53 15.30 o 12 11 1 95.85 -21.41 30.59 o -11 12 1 195.95 -3.06 39.77 o -9 12 1 11.95 19.88 24.47 o -7 12 1 108.33 62.71 47.42 o -5 12 1 382.63 469.09 64.46 o -3 12 1 45.37 47.36 16.42 o -1 12 1 26.80 34.57 12.73 o 1 12 1 320.28 301.26 38.92 o 3 12 1 130.12 145.66 33.95 o 5 12 1 23.14 35.18 26.00 o 7 12 1 276.60 226.95 38.76 o 9 12 1 100.51 79.54 41.30 o 11 12 1 91.52 198.84 78.01 o -10 13 1 113.99 166.72 70.36 o -8 13 1 14.23 15.88 8.41 o -6 13 1 59.68 100.65 32.97 o -4 13 1 28.30 34.80 21.31 o -2 13 1 662.45 628.23 81.03 o 0 13 1 23.92 10.22 10.23 o 2 13 1 1138.38 1169.72 79.81 o 4 13 1 0.48 -7.23 13.00 o 6 13 1 17.14 -16.41 16.41 o 8 13 1 6.70 8.41 8.65 o -7 14 1 336.28 461.11 54.31 o -5 14 1 581.36 716.41 84.43 o -3 14 1 28.12 39.77 27.53 o -1 14 1 0.51 1.45 10.65 o 1 14 1 418.64 409.33 67.73 o 3 14 1 48.76 71.89 41.30 o 5 14 1 536.95 631.98 66.63 o 7 14 1 36.16 20.99 15.00 o -6 15 1 181.97 217.20 79.54 o -4 15 1 140.10 246.26 79.54 o -2 15 1 0.59 -13.04 22.64 o 0 15 1 36.49 -1.94 12.17 o 2 15 1 194.46 211.08 70.36 o 4 15 1 1314.66 1768.16 221.78 o 6 15 1 16.19 3.71 10.27 o -1 16 1 18.20 29.95 31.36 o 1 16 1 467.02 707.40 98.96 o -16 0 2 1.06 9.18 10.71 o -14 0 2 46.23 19.88 15.30 o -12 0 2 3708.59 4171.07 237.08 o -10 0 2 7235.57 6325.49 515.46 o -8 0 2 11933.61 8202.32 2749.36 o -6 0 2 137.55 172.47 15.74 o -4 0 2 24120.48 20649.56 1087.51 o -2 0 2 16001.03 14860.96 514.69 o 2 0 2 958.64 989.61 35.14 o 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3559.75 77.27 o 6 2 2 578.88 730.79 36.22 o 8 2 2 854.63 793.76 42.40 o 10 2 2 1381.82 1481.67 91.46 o 12 2 2 669.05 352.50 222.98 o 14 2 2 601.51 287.20 197.81 o 16 2 2 27.06 -1.07 23.18 o -15 3 2 133.49 98.14 29.03 o -13 3 2 81.74 73.30 16.37 o -11 3 2 5.46 10.81 7.68 o -9 3 2 141.93 146.49 25.89 o -7 3 2 4905.92 4794.30 134.57 o -5 3 2 13363.12 13033.27 298.26 o -3 3 2 21247.33 19469.60 304.38 o -1 3 2 267.95 251.85 16.08 o 1 3 2 4212.32 4841.02 152.95 o 3 3 2 353.23 326.86 86.77 o 5 3 2 15868.52 16887.45 203.63 o 7 3 2 3816.32 3914.82 91.38 o 9 3 2 643.65 633.25 39.62 o 11 3 2 1.44 5.92 7.78 o 13 3 2 838.29 450.80 237.77 o 15 3 2 212.22 141.83 112.15 o -16 4 2 97.40 87.36 28.52 o -14 4 2 1074.33 1254.09 102.07 o -12 4 2 677.88 677.03 82.69 o -10 4 2 36.16 20.65 13.77 o -8 4 2 194.88 93.98 16.06 o -6 4 2 14633.34 14206.33 348.74 o -4 4 2 9072.18 8619.00 237.08 o -2 4 2 1721.32 1668.86 46.85 o 0 4 2 96.56 91.77 21.41 o 4 4 2 1082.79 1215.49 226.66 o 6 4 2 1512.71 1564.47 54.58 o 8 4 2 437.27 420.21 31.81 o 10 4 2 59.71 48.23 16.76 o 12 4 2 15.45 23.36 11.90 o 14 4 2 119.83 38.44 45.48 o -15 5 2 15.12 13.31 15.30 o -13 5 2 464.24 383.02 41.71 o -11 5 2 889.28 918.75 74.88 o -9 5 2 1053.01 938.29 56.80 o -7 5 2 9478.10 9445.26 197.32 o -5 5 2 6561.46 6554.11 234.02 o -3 5 2 1062.32 1101.27 82.60 o -1 5 2 10163.73 10709.65 377.03 o 1 5 2 2585.64 2805.19 123.89 o 5 5 2 928.80 852.80 35.61 o 7 5 2 2563.11 2599.04 76.28 o 9 5 2 5.01 13.31 6.48 o 11 5 2 35.50 32.36 14.84 o 13 5 2 0.07 1.16 11.81 o 15 5 2 0.30 3.06 10.18 o -14 6 2 57.05 46.79 16.17 o -12 6 2 107.56 80.27 23.77 o -10 6 2 582.06 562.07 65.80 o -8 6 2 1206.39 1268.08 47.97 o -6 6 2 12684.51 12597.35 365.56 o -4 6 2 2254.45 2467.16 143.78 o -2 6 2 795.93 726.82 41.23 o 0 6 2 838.56 813.77 34.50 o 2 6 2 221.07 188.13 38.24 o 4 6 2 1929.37 1381.47 1131.10 o 6 6 2 22.58 14.96 7.07 o 8 6 2 7.11 7.86 5.18 o 10 6 2 459.00 265.47 108.66 o 12 6 2 99.49 42.01 30.02 o 14 6 2 1.83 28.32 19.88 o -15 7 2 0.61 3.63 6.40 o -13 7 2 28.95 18.93 10.61 o -11 7 2 36.90 17.50 12.00 o -9 7 2 6491.17 6654.45 193.21 o -7 7 2 1484.96 1529.55 139.19 o -5 7 2 157.58 163.66 39.77 o -3 7 2 4033.25 4068.59 204.96 o -1 7 2 31.61 17.89 7.68 o 1 7 2 1164.59 1118.10 90.24 o 3 7 2 823.20 914.67 99.42 o 5 7 2 522.34 261.56 222.55 o 7 7 2 1043.22 879.10 45.88 o 9 7 2 0.54 -0.50 7.04 o 11 7 2 122.03 142.35 29.37 o 13 7 2 74.42 42.42 25.14 o -14 8 2 0.31 -6.11 6.11 o -12 8 2 309.76 348.64 50.71 o -10 8 2 827.62 785.71 70.52 o -8 8 2 842.86 782.07 65.40 o -6 8 2 4475.91 4400.51 237.08 o -4 8 2 441.31 36.71 27.53 o -2 8 2 292.42 307.37 26.43 o 0 8 2 416.11 393.28 24.66 o 2 8 2 915.72 967.98 70.56 o 4 8 2 1676.48 1922.64 162.13 o 6 8 2 368.46 363.16 31.14 o 8 8 2 309.92 240.87 93.20 o 10 8 2 0.01 2.11 5.26 o 14 8 2 28.26 -16.83 39.77 o -13 9 2 0.05 6.29 10.05 o -11 9 2 20.43 -7.95 9.18 o -9 9 2 686.21 572.01 59.86 o -7 9 2 1657.32 885.70 904.73 o -5 9 2 249.59 -9.18 15.30 o -3 9 2 77.04 49.93 18.52 o -1 9 2 10.38 16.16 4.54 o 1 9 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