#------------------------------------------------------------------------------ #$Date: 2024-03-23 05:02:31 +0200 (Sat, 23 Mar 2024) $ #$Revision: 290607 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/24/2312435.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_2312435 _cell_angle_alpha 90.000 _cell_angle_beta 105.389 _cell_angle_gamma 90.000 _cell_length_a 6.5888 _cell_length_b 5.3664 _cell_length_c 8.5293 _exptl_crystal_F_000 308.00 _reflns_d_resolution_high 0.6425 _cod_data_source_file yh5030KSrY_300Ksup2.hkl _cod_data_source_block KSrY_300K _shelx_title ' KSrY_room_auto in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 160.83 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, 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 5975.03 6471.72 128.15 o 3 0 0 1837.95 1518.74 35.42 o 4 0 0 3261.49 3684.05 81.67 o 5 0 0 1306.65 1247.13 47.69 o 6 0 0 313.63 312.64 15.98 o 7 0 0 386.03 403.53 25.53 o 8 0 0 20.47 7.83 10.54 o 9 0 0 26.33 5.19 11.91 o 1 1 0 134.14 166.71 3.19 o 2 1 0 64.96 16.16 1.18 o 3 1 0 2026.72 2332.66 33.78 o 4 1 0 88.38 49.87 3.73 o 5 1 0 6843.14 7393.47 158.04 o 6 1 0 18.24 17.15 3.94 o 7 1 0 4388.80 4554.12 108.07 o 8 1 0 231.77 245.91 13.01 o 9 1 0 705.96 751.44 30.70 o 0 2 0 17583.29 19387.98 382.82 o 1 2 0 311.25 231.29 3.89 o 2 2 0 19963.09 20514.99 402.42 o 3 2 0 1385.47 1085.26 20.01 o 4 2 0 48.37 54.85 2.72 o 5 2 0 1177.52 1054.04 19.88 o 6 2 0 100.65 81.92 5.82 o 7 2 0 298.98 308.98 9.31 o 8 2 0 140.72 159.91 13.61 o 9 2 0 42.71 15.67 15.00 o 1 3 0 25.11 34.47 1.47 o 2 3 0 97.52 47.60 3.20 o 3 3 0 1232.52 1282.17 28.86 o 4 3 0 47.55 30.13 2.75 o 5 3 0 5117.99 5267.81 109.97 o 6 3 0 3.24 2.93 4.04 o 7 3 0 3533.81 3293.43 63.64 o 8 3 0 232.83 236.37 10.76 o 9 3 0 586.26 581.45 33.94 o 0 4 0 18118.97 19322.55 309.70 o 1 4 0 151.20 116.37 4.48 o 2 4 0 3575.46 3688.87 77.17 o 3 4 0 837.47 714.05 21.43 o 4 4 0 1056.80 965.19 57.34 o 5 4 0 699.68 730.57 17.15 o 6 4 0 94.27 93.28 8.05 o 7 4 0 267.66 258.72 14.37 o 8 4 0 6.58 -8.97 11.56 o 1 5 0 7.17 8.18 1.97 o 2 5 0 39.86 30.56 3.97 o 3 5 0 643.62 624.73 24.83 o 4 5 0 56.49 55.69 10.43 o 5 5 0 3268.88 3213.34 93.03 o 6 5 0 20.50 22.12 7.58 o 7 5 0 2352.28 2398.52 111.06 o 0 6 0 5618.34 5697.75 101.96 o 1 6 0 78.69 78.57 4.10 o 2 6 0 3616.52 3565.92 73.98 o 3 6 0 373.51 349.22 24.09 o 4 6 0 125.36 123.02 9.59 o 5 6 0 426.37 462.22 18.10 o 1 7 0 5.34 7.76 5.91 o 2 7 0 24.70 42.63 9.20 o 3 7 0 372.33 359.31 55.77 o -9 0 1 2208.43 2128.04 101.81 o -8 0 1 33.90 29.45 10.49 o -7 0 1 2295.75 2337.36 56.95 o -6 0 1 72.31 43.78 3.87 o -5 0 1 57.40 71.42 4.63 o -4 0 1 125.77 161.47 8.20 o -3 0 1 146.02 160.40 6.51 o -2 0 1 98.71 55.50 3.07 o -1 0 1 28.93 34.67 1.43 o 1 0 1 3565.94 4113.81 81.39 o 2 0 1 377.83 218.12 6.67 o 3 0 1 14979.01 16349.27 324.88 o 4 0 1 5.13 1.21 2.89 o 5 0 1 4703.41 5065.06 119.91 o 6 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1 361.51 308.89 15.20 o 7 2 1 323.04 332.84 13.66 o 8 2 1 441.84 442.93 18.42 o -9 3 1 376.24 363.45 25.35 o -8 3 1 49.43 30.62 7.01 o -7 3 1 749.63 755.47 21.15 o -6 3 1 529.25 516.43 13.67 o -5 3 1 678.73 613.88 12.97 o -4 3 1 8422.18 8457.14 112.51 o -3 3 1 45.58 37.49 2.40 o -2 3 1 9810.65 10110.75 137.90 o -1 3 1 267.80 177.11 3.52 o 0 3 1 5217.43 5935.66 83.22 o 1 3 1 820.24 645.12 16.27 o 2 3 1 234.88 293.04 5.41 o 3 3 1 431.97 399.54 6.70 o 4 3 1 23.36 26.07 2.98 o 5 3 1 19.50 29.55 3.77 o 6 3 1 41.03 36.22 4.27 o 7 3 1 20.70 31.44 7.84 o 8 3 1 1160.65 1071.21 25.24 o -7 4 1 1575.78 1468.55 35.70 o -6 4 1 24.23 31.79 6.94 o -5 4 1 31.66 29.58 5.78 o -4 4 1 29.39 34.76 4.25 o -3 4 1 39.11 34.05 3.99 o -2 4 1 93.17 82.74 2.94 o -1 4 1 21.44 24.59 1.82 o 0 4 1 494.11 378.61 9.84 o 1 4 1 1779.64 1943.05 28.88 o 2 4 1 181.04 144.30 4.16 o 3 4 1 7176.24 7527.51 134.73 o 4 4 1 6.29 2.84 3.76 o 5 4 1 2942.45 2983.08 74.23 o 6 4 1 206.64 217.59 10.73 o 7 4 1 477.05 457.02 16.53 o 8 4 1 395.08 365.83 24.21 o -7 5 1 491.13 604.09 39.80 o -6 5 1 927.01 906.16 43.66 o -5 5 1 367.25 296.69 41.36 o -4 5 1 2928.81 2967.59 91.68 o -3 5 1 32.16 31.09 4.12 o -2 5 1 8778.60 8585.95 129.59 o -1 5 1 157.70 129.74 5.35 o 0 5 1 812.42 843.34 24.65 o 1 5 1 417.99 340.21 9.46 o 2 5 1 173.12 168.35 8.78 o 3 5 1 266.68 261.95 10.71 o 4 5 1 358.60 347.15 12.53 o 5 5 1 20.82 28.98 7.31 o 6 5 1 78.39 66.38 8.59 o -5 6 1 64.60 78.71 12.35 o -4 6 1 1.56 18.16 9.85 o -3 6 1 32.29 36.77 6.90 o -2 6 1 99.51 101.91 5.97 o -1 6 1 19.38 22.72 3.83 o 0 6 1 171.07 153.69 5.14 o 1 6 1 1198.56 1190.43 32.43 o 2 6 1 92.86 99.16 6.11 o 3 6 1 3527.88 3393.62 82.69 o 4 6 1 4.32 5.10 6.11 o 5 6 1 2296.48 2273.48 60.64 o 6 6 1 135.69 190.83 28.31 o -3 7 1 13.57 20.28 6.82 o -2 7 1 2514.51 2348.97 45.74 o -1 7 1 59.00 55.17 6.81 o 0 7 1 1586.91 1503.53 34.56 o 1 7 1 187.82 205.94 9.54 o 2 7 1 69.60 70.46 6.34 o 3 7 1 137.33 137.08 8.99 o -9 0 2 405.59 479.57 24.59 o -8 0 2 1556.72 1451.29 50.00 o -7 0 2 210.49 187.70 18.81 o -6 0 2 3683.42 3786.73 77.88 o -5 0 2 25.89 22.59 2.81 o -4 0 2 12179.59 14230.56 244.53 o -3 0 2 737.17 550.87 19.13 o 0 0 2 105.47 151.17 7.56 o 1 0 2 254.95 225.91 4.76 o 2 0 2 4714.46 5994.44 119.00 o 3 0 2 115.04 55.78 4.32 o 4 0 2 1497.09 1686.59 32.95 o 5 0 2 170.12 146.36 7.29 o 6 0 2 2068.13 2097.08 68.85 o 7 0 2 2.06 9.07 7.32 o 8 0 2 3321.05 3280.42 100.48 o -9 1 2 364.20 334.65 15.22 o -8 1 2 4.20 13.15 7.12 o -7 1 2 66.59 71.18 5.08 o -6 1 2 57.13 65.01 4.61 o -5 1 2 232.51 221.71 7.94 o -4 1 2 338.34 256.63 6.53 o -3 1 2 67.80 83.72 5.04 o -2 1 2 937.62 619.12 32.87 o -1 1 2 5957.81 6394.61 95.86 o 0 1 2 219.07 140.72 2.47 o 1 1 2 17405.91 19038.52 237.06 o 2 1 2 53.91 26.22 1.52 o 3 1 2 4597.27 5057.45 61.16 o 4 1 2 722.07 610.50 16.81 o 5 1 2 171.24 186.07 5.76 o 6 1 2 844.31 817.58 25.32 o 7 1 2 38.27 35.40 7.27 o 8 1 2 307.37 270.23 21.93 o -9 2 2 389.69 455.74 22.60 o -8 2 2 529.41 533.92 20.19 o -7 2 2 182.51 174.95 8.34 o -6 2 2 6711.22 6573.69 106.66 o -5 2 2 23.45 20.21 2.71 o -4 2 2 3288.49 3498.36 65.68 o -3 2 2 474.12 345.27 6.91 o -2 2 2 2188.13 2399.70 39.46 o -1 2 2 744.21 553.91 13.28 o 0 2 2 4652.41 5815.22 66.12 o 1 2 2 107.31 114.61 3.15 o 2 2 2 19.03 28.80 1.62 o 3 2 2 60.28 24.32 1.97 o 4 2 2 28.02 55.08 2.69 o 5 2 2 148.33 128.31 4.77 o 6 2 2 4357.57 4503.04 83.80 o 7 2 2 2.32 -3.82 8.82 o 8 2 2 1630.51 1565.03 87.20 o -9 3 2 333.46 259.64 21.67 o -8 3 2 4.83 2.11 7.30 o -7 3 2 63.28 58.10 6.47 o -6 3 2 13.01 14.16 3.39 o -5 3 2 95.84 91.38 4.66 o -4 3 2 452.10 387.50 13.92 o -3 3 2 59.84 65.14 3.35 o -2 3 2 425.23 328.21 6.87 o -1 3 2 4555.64 4989.76 65.65 o 0 3 2 276.91 237.89 5.36 o 1 3 2 9999.22 11191.44 139.65 o 2 3 2 97.72 73.28 2.40 o 3 3 2 3677.37 3917.18 45.61 o 4 3 2 518.90 450.32 9.11 o 5 3 2 115.48 121.60 6.53 o 6 3 2 675.49 655.53 22.61 o 7 3 2 16.77 18.63 9.07 o 8 3 2 272.69 283.50 30.35 o -7 4 2 151.24 149.93 11.72 o -6 4 2 2722.33 2850.11 57.49 o -5 4 2 11.24 12.18 4.28 o -4 4 2 5525.73 6384.11 149.56 o -3 4 2 276.57 204.28 14.98 o -2 4 2 35.42 50.13 3.24 o -1 4 2 352.14 290.74 9.71 o 0 4 2 3.11 8.26 1.76 o 1 4 2 93.94 106.32 3.81 o 2 4 2 796.14 801.97 17.12 o 3 4 2 39.07 17.76 3.82 o 4 4 2 602.64 657.57 23.87 o 5 4 2 79.04 92.55 7.21 o 6 4 2 1650.88 1578.45 37.34 o 7 4 2 0.52 -0.31 8.23 o -7 5 2 21.29 37.26 12.77 o -6 5 2 78.95 85.27 9.65 o -5 5 2 69.18 66.06 9.75 o -4 5 2 118.01 127.63 10.45 o -3 5 2 126.32 129.51 15.72 o -2 5 2 481.86 413.85 15.02 o -1 5 2 2302.58 2455.86 42.01 o 0 5 2 46.12 41.64 3.27 o 1 5 2 6334.97 6696.61 106.58 o 2 5 2 27.47 19.70 2.67 o 3 5 2 2004.64 2059.90 65.50 o 4 5 2 360.43 386.81 13.57 o 5 5 2 142.45 134.04 10.51 o 6 5 2 436.65 464.25 21.19 o -5 6 2 0.52 -0.24 7.92 o -4 6 2 1963.63 1965.70 135.47 o -3 6 2 125.98 146.00 15.66 o -2 6 2 401.03 406.44 22.98 o -1 6 2 165.46 157.64 6.01 o 0 6 2 241.98 246.55 7.38 o 1 6 2 48.43 52.15 3.09 o 2 6 2 8.36 13.90 4.72 o 3 6 2 9.62 17.62 6.79 o 4 6 2 74.18 83.35 12.60 o 5 6 2 29.47 47.29 8.79 o -4 7 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454.86 439.19 17.54 o -4 6 3 160.58 176.22 9.44 o -3 6 3 3041.52 3017.64 74.00 o -2 6 3 42.66 40.85 5.59 o -1 6 3 4671.96 4683.59 84.87 o 0 6 3 144.20 137.51 9.02 o 1 6 3 1473.47 1499.74 47.30 o 2 6 3 325.23 357.06 13.81 o 3 6 3 18.19 16.89 6.39 o 4 6 3 462.12 533.09 18.99 o 5 6 3 3.30 3.37 9.40 o -4 7 3 130.56 142.70 21.70 o -3 7 3 23.63 37.02 8.32 o -2 7 3 144.66 133.29 9.74 o -1 7 3 2.99 5.95 5.97 o 0 7 3 178.15 185.89 8.14 o 1 7 3 33.86 48.81 6.92 o 2 7 3 429.41 422.31 16.30 o -9 0 4 3.22 -14.06 16.64 o -8 0 4 1079.38 1063.80 36.28 o -7 0 4 4.44 5.73 4.98 o -6 0 4 148.49 165.95 6.56 o -5 0 4 117.96 126.64 6.38 o -4 0 4 406.96 501.62 9.49 o -3 0 4 289.12 211.71 5.43 o -2 0 4 122.85 149.81 4.50 o -1 0 4 1344.39 943.23 23.24 o 0 0 4 18353.45 21408.40 485.28 o 1 0 4 33.46 17.67 1.63 o 2 0 4 10102.94 11490.94 224.06 o 3 0 4 107.30 76.57 4.49 o 4 0 4 6380.48 6719.17 135.47 o 5 0 4 916.44 890.07 35.73 o 6 0 4 41.43 51.10 8.11 o 7 0 4 853.42 752.03 53.61 o 8 0 4 13.76 20.43 17.16 o -10 1 4 305.94 383.06 29.50 o -9 1 4 89.63 78.05 18.72 o -8 1 4 590.02 715.46 22.29 o -7 1 4 1637.34 1680.24 37.29 o -6 1 4 651.97 640.22 20.12 o -5 1 4 8354.81 8870.06 117.93 o -4 1 4 15.92 18.15 2.12 o -3 1 4 12426.49 13305.40 230.36 o -2 1 4 198.34 111.86 2.49 o -1 1 4 2429.16 2622.65 31.60 o 0 1 4 1178.46 952.51 14.27 o 1 1 4 37.50 41.42 1.34 o 2 1 4 686.46 698.27 9.61 o 3 1 4 5.01 9.33 1.81 o 4 1 4 52.68 60.02 3.89 o 5 1 4 420.69 463.26 10.77 o 6 1 4 14.69 20.91 5.68 o 7 1 4 1981.24 1965.64 99.53 o 8 1 4 2.16 12.85 12.06 o -9 2 4 1.22 6.20 10.42 o -8 2 4 390.79 382.73 15.00 o -7 2 4 8.15 4.74 5.49 o -6 2 4 69.67 61.11 5.17 o -5 2 4 25.81 29.75 3.51 o -4 2 4 192.59 187.29 4.81 o -3 2 4 537.41 437.48 9.17 o -2 2 4 2981.14 3255.07 36.38 o -1 2 4 492.04 344.83 7.06 o 0 2 4 4736.62 5210.42 57.63 o 1 2 4 222.12 199.11 4.07 o 2 2 4 16724.25 18169.05 206.10 o 3 2 4 248.83 219.99 4.44 o 4 2 4 2362.93 2508.47 33.50 o 5 2 4 604.89 591.61 17.50 o 6 2 4 476.32 483.87 14.33 o 7 2 4 884.77 889.96 32.78 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