#------------------------------------------------------------------------------ #$Date: 2023-09-06 04:59:59 +0300 (Wed, 06 Sep 2023) $ #$Revision: 286222 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/30/07/2300715.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_2300715 _cell_angle_alpha 90.000 _cell_angle_beta 116.470 _cell_angle_gamma 90.000 _cell_length_a 12.9580 _cell_length_b 7.5200 _cell_length_c 9.7110 _exptl_crystal_F_000 3144.00 _reflns_d_resolution_high 0.3788 _cod_data_source_file nb5354ScPtSi_photonsup5.hkl _cod_data_source_block ScPtSi_photon _shelx_title ' sad5_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1845.38 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 69181.85 65009.37 979.13 o 4 0 0 106352.98 102411.76 1475.79 o 6 0 0 602846.25 605258.06 11649.25 o 8 0 0 381322.34 376754.94 5250.46 o 10 0 0 97529.89 96362.31 1240.94 o 12 0 0 60654.41 58347.11 1009.81 o 14 0 0 14707.61 14359.37 549.42 o 16 0 0 114858.14 110267.40 1746.40 o 18 0 0 940250.69 929709.06 12839.32 o 20 0 0 1341.44 1358.74 588.57 o 22 0 0 9306.92 8489.75 1002.09 o 24 0 0 57334.25 58082.75 3317.86 o 26 0 0 53428.05 57367.07 3071.51 o 28 0 0 205.48 1228.92 491.73 o 30 0 0 22.38 334.11 438.76 o 1 1 0 53471.53 49320.82 432.63 o 3 1 0 233586.09 226671.58 2558.00 o 5 1 0 71.23 392.33 45.34 o 7 1 0 72638.63 72116.16 672.74 o 9 1 0 1746637.75 1812388.38 20637.85 o 11 1 0 2190.65 2447.67 143.37 o 13 1 0 1592.86 1747.61 130.89 o 15 1 0 110906.13 109446.55 1173.64 o 17 1 0 45386.16 45322.54 627.94 o 19 1 0 915.53 926.86 280.24 o 21 1 0 2793.22 3161.40 616.76 o 23 1 0 1029.28 954.15 475.18 o 25 1 0 34278.01 37107.28 1571.12 o 27 1 0 123938.31 131424.72 3391.46 o 29 1 0 4189.25 2987.70 464.82 o 0 2 0 69209.60 68833.98 962.81 o 2 2 0 21674.90 21192.26 221.90 o 4 2 0 101981.87 102175.29 944.58 o 6 2 0 8542.24 9886.86 190.02 o 8 2 0 100629.70 100204.60 919.25 o 10 2 0 143604.73 139929.44 1371.57 o 12 2 0 11170.26 11051.16 291.72 o 14 2 0 51541.92 51178.05 628.63 o 16 2 0 1900.47 2322.05 257.09 o 18 2 0 22082.95 20935.74 599.08 o 20 2 0 18959.02 18771.48 789.82 o 22 2 0 8308.37 8154.98 550.65 o 24 2 0 10828.10 10007.79 597.93 o 26 2 0 4481.24 4219.91 496.90 o 28 2 0 21308.77 19988.46 1245.87 o 30 2 0 1591.57 1515.64 403.63 o 1 3 0 399822.75 392312.91 3933.15 o 3 3 0 65.28 419.04 61.67 o 5 3 0 34946.86 34573.96 383.53 o 7 3 0 49975.36 49450.55 523.87 o 9 3 0 254964.81 248923.34 2161.09 o 11 3 0 20135.30 19821.76 306.89 o 13 3 0 16490.53 15923.38 327.03 o 15 3 0 233.38 878.02 245.19 o 17 3 0 101398.74 98060.08 1140.35 o 19 3 0 62330.10 63460.63 897.98 o 21 3 0 58.34 253.67 364.25 o 23 3 0 5596.15 5677.68 669.59 o 25 3 0 5746.26 5955.78 569.16 o 27 3 0 27610.84 29828.59 1335.74 o 29 3 0 3126.89 2549.81 459.97 o 0 4 0 689526.69 678827.38 9482.01 o 2 4 0 9795.31 10309.62 207.22 o 4 4 0 53038.67 52672.37 582.45 o 6 4 0 416.58 703.41 118.93 o 8 4 0 45215.68 43849.45 468.70 o 10 4 0 4095.50 4167.52 134.31 o 12 4 0 1287.13 1814.32 219.11 o 14 4 0 32051.66 30444.52 488.81 o 16 4 0 29799.96 28476.26 729.41 o 18 4 0 161448.97 158531.00 1894.01 o 20 4 0 2207.66 2365.72 475.05 o 22 4 0 8712.66 9275.81 1113.45 o 24 4 0 1800.52 1245.12 276.70 o 26 4 0 13016.46 14944.42 908.84 o 28 4 0 408.35 362.43 283.47 o 1 5 0 53364.07 53900.41 574.16 o 3 5 0 33188.20 34578.60 450.51 o 5 5 0 130379.12 131391.94 1122.25 o 7 5 0 411.44 627.11 101.74 o 9 5 0 406745.56 404914.91 3402.14 o 11 5 0 32043.42 31489.11 447.59 o 13 5 0 69102.73 67915.45 781.24 o 15 5 0 30933.61 30229.41 679.02 o 17 5 0 1318.72 1599.08 369.13 o 19 5 0 63782.06 64548.85 1186.39 o 21 5 0 999.23 747.81 781.41 o 23 5 0 35113.71 34479.30 1524.48 o 25 5 0 12871.50 13549.83 798.53 o 27 5 0 22092.43 21502.84 1103.53 o 29 5 0 15300.96 17438.04 1312.52 o 0 6 0 1063470.00 1094849.75 13853.89 o 2 6 0 51282.40 50576.86 615.34 o 4 6 0 383.90 635.02 131.56 o 6 6 0 331780.66 332224.59 2853.71 o 8 6 0 19146.48 19289.51 365.87 o 10 6 0 108590.11 108944.80 1146.84 o 12 6 0 52940.59 50856.48 611.89 o 14 6 0 2241.37 2548.65 297.97 o 16 6 0 4087.32 3788.07 434.89 o 18 6 0 156010.27 155539.88 2255.94 o 20 6 0 50241.77 51926.39 2303.30 o 22 6 0 1.46 -47.96 216.56 o 24 6 0 49713.17 51276.57 1777.61 o 26 6 0 447.48 314.49 268.08 o 28 6 0 36995.50 36482.67 2379.52 o 1 7 0 17365.34 17611.82 310.65 o 3 7 0 411360.81 407592.69 3558.87 o 5 7 0 103548.05 104047.17 1020.81 o 7 7 0 35.81 366.30 170.80 o 9 7 0 644760.69 658774.25 6059.02 o 11 7 0 51620.10 49991.91 699.53 o 13 7 0 95430.98 97118.21 1116.34 o 15 7 0 239541.19 239609.86 2468.76 o 17 7 0 973.56 1093.47 683.61 o 19 7 0 18083.51 17220.18 1230.57 o 21 7 0 40061.62 41948.61 1559.73 o 23 7 0 17535.24 19760.27 1067.55 o 25 7 0 4117.95 4219.53 541.82 o 27 7 0 63150.49 62536.35 3562.77 o 0 8 0 340124.91 344092.81 4038.48 o 2 8 0 51.32 342.19 128.86 o 4 8 0 115721.96 114921.09 1178.67 o 6 8 0 169496.95 173207.31 1703.74 o 8 8 0 1038.52 1136.86 201.87 o 10 8 0 2091.71 2503.74 260.68 o 12 8 0 88446.20 88514.91 1087.65 o 14 8 0 39778.62 38859.82 675.84 o 16 8 0 1824.15 2375.30 665.86 o 18 8 0 118397.77 118165.44 2642.22 o 20 8 0 3584.15 3137.36 483.07 o 22 8 0 30861.80 32685.56 1572.79 o 24 8 0 57700.38 62366.14 2514.24 o 26 8 0 78.39 -155.11 273.23 o 1 9 0 17836.27 18582.75 459.63 o 3 9 0 3262.70 3543.93 271.75 o 5 9 0 7047.76 6973.27 354.42 o 7 9 0 2253.42 2620.53 249.93 o 9 9 0 3774.38 4051.31 335.88 o 11 9 0 15454.79 15299.54 473.21 o 13 9 0 5835.87 5515.14 433.31 o 15 9 0 119.39 460.61 784.04 o 17 9 0 20399.99 19167.46 1359.99 o 19 9 0 1750.59 1495.24 373.71 o 21 9 0 2821.64 2833.86 576.68 o 23 9 0 3534.04 3827.77 567.93 o 25 9 0 195.25 322.97 335.85 o 27 9 0 301.76 602.12 355.32 o 0 10 0 364898.03 365258.84 4271.03 o 2 10 0 27396.07 28242.06 555.90 o 4 10 0 174694.66 174513.88 1632.85 o 6 10 0 146506.98 149898.03 1595.08 o 8 10 0 50952.97 52395.80 771.26 o 10 10 0 11673.96 12303.09 636.99 o 12 10 0 108743.70 108442.45 1324.95 o 14 10 0 81620.76 81909.15 2026.44 o 16 10 0 625.22 700.46 1250.08 o 18 10 0 117142.14 121170.59 3383.03 o 20 10 0 27805.16 27955.69 1470.28 o 22 10 0 32891.39 32900.46 1631.24 o 24 10 0 35511.61 30690.45 1907.64 o 26 10 0 16280.15 16407.78 1085.70 o 1 11 0 2527.03 2811.19 323.56 o 3 11 0 194998.88 196798.62 1804.76 o 5 11 0 81711.42 81132.48 905.24 o 7 11 0 11658.37 11819.71 514.16 o 9 11 0 358525.16 361897.06 3399.02 o 11 11 0 41715.94 40779.85 897.21 o 13 11 0 39416.09 40715.22 1719.82 o 15 11 0 130880.60 136899.41 2892.48 o 17 11 0 6043.53 6011.10 583.28 o 19 11 0 8103.04 8494.25 837.68 o 21 11 0 21493.98 22020.78 1307.82 o 23 11 0 11264.62 11215.04 928.00 o 25 11 0 750.39 680.43 362.87 o 0 12 0 257623.56 254781.94 3238.44 o 2 12 0 17034.61 17906.10 539.82 o 4 12 0 8811.71 8680.02 391.47 o 6 12 0 79667.52 79851.04 1063.65 o 8 12 0 12042.69 11995.73 743.98 o 10 12 0 51162.39 50797.98 983.77 o 12 12 0 12532.71 11662.62 1277.66 o 14 12 0 5948.51 5082.01 415.66 o 16 12 0 1199.10 1558.07 379.80 o 18 12 0 63750.42 63024.45 2266.88 o 20 12 0 20278.19 20158.00 1269.39 o 22 12 0 1207.49 1098.39 411.06 o 24 12 0 25560.44 25534.70 1495.78 o 1 13 0 52937.28 52840.81 884.66 o 3 13 0 1477.99 1540.25 537.48 o 5 13 0 82802.41 85068.55 1576.53 o 7 13 0 6488.46 6453.44 916.21 o 9 13 0 81253.38 83072.43 2439.01 o 11 13 0 2629.42 3083.30 1299.99 o 13 13 0 33143.52 33670.55 1559.93 o 15 13 0 8224.83 8600.29 767.32 o 17 13 0 7136.04 6313.02 621.25 o 19 13 0 27252.85 25372.64 1432.25 o 21 13 0 2171.61 1120.15 424.61 o 23 13 0 21559.90 24797.03 1656.07 o 0 14 0 84725.90 85368.85 1992.92 o 2 14 0 22183.91 22546.73 781.23 o 4 14 0 17592.57 17565.87 1186.97 o 6 14 0 387.97 261.93 674.52 o 8 14 0 3200.53 2691.69 1087.40 o 10 14 0 1625.29 1538.54 683.23 o 12 14 0 1244.27 1180.45 341.63 o 14 14 0 19232.87 17571.97 1189.13 o 16 14 0 15924.97 17083.26 1024.55 o 18 14 0 37110.97 37779.50 2055.06 o 20 14 0 2807.55 2246.03 502.75 o 1 15 0 3772.48 3787.53 730.00 o 3 15 0 82.57 -261.60 552.39 o 5 15 0 932.27 503.95 606.17 o 7 15 0 19842.03 19470.35 1005.44 o 9 15 0 23448.92 22467.71 1047.74 o 11 15 0 31449.52 31326.06 1321.69 o 13 15 0 1065.22 1339.58 340.72 o 15 15 0 893.74 980.82 348.81 o 17 15 0 8.20 -57.06 319.58 o 19 15 0 5715.84 4789.51 648.29 o 0 16 0 25993.95 27070.37 2229.78 o 2 16 0 11523.95 11818.36 701.66 o 4 16 0 1675.15 1516.16 320.64 o 6 16 0 2402.41 2339.35 349.35 o 8 16 0 2554.87 2655.64 396.16 o 10 16 0 558.10 628.94 303.84 o 12 16 0 1787.09 2059.81 390.42 o 14 16 0 1721.86 2094.20 410.74 o 16 16 0 559.59 466.86 319.19 o 18 16 0 7288.83 6492.57 3751.11 o 1 17 0 21188.78 20917.61 982.94 o 3 17 0 15102.86 14872.67 839.94 o 5 17 0 1423.39 1210.78 311.43 o 7 17 0 791.24 553.97 287.88 o 9 17 0 179188.38 181219.45 4089.68 o 11 17 0 2187.51 1826.89 388.35 o 13 17 0 244.43 102.12 300.68 o 15 17 0 14018.18 11830.06 887.55 o 0 18 0 268756.44 290386.75 8305.01 o 2 18 0 1166.93 1705.44 423.53 o 4 18 0 1027.67 1060.39 332.69 o 6 18 0 24679.83 23104.38 1177.95 o 8 18 0 21457.82 20082.01 1376.41 o 10 18 0 5261.21 4600.97 533.13 o 12 18 0 5465.33 4618.83 551.35 o 1 19 0 2110.62 1831.25 395.96 o 3 19 0 4278.85 3609.33 487.20 o 5 19 0 3743.84 3984.46 538.83 o 7 19 0 3507.37 2922.78 488.73 o -31 1 1 36253.70 39717.36 2384.99 o -29 1 1 223.60 601.32 325.61 o -27 1 1 2087.97 2141.23 381.56 o -25 1 1 2407.41 2032.55 358.64 o -23 1 1 107651.48 107804.70 2457.95 o -21 1 1 15296.84 15213.61 566.58 o -19 1 1 26767.15 26108.76 484.41 o -17 1 1 12628.10 13086.23 388.20 o -15 1 1 184084.28 181603.83 1787.50 o -13 1 1 266734.59 264788.50 2447.03 o -11 1 1 1803.84 2560.95 166.98 o -9 1 1 1206.91 1461.05 82.84 o -7 1 1 14544.11 14180.52 172.59 o -5 1 1 562742.81 587944.19 7537.22 o -3 1 1 88944.60 84010.15 859.19 o -1 1 1 21690.96 21179.81 206.07 o 1 1 1 23492.59 23689.63 206.77 o 3 1 1 520743.00 531971.38 5455.31 o 5 1 1 350560.09 341767.59 3415.83 o 7 1 1 30595.88 30592.02 331.53 o 9 1 1 1972.46 2833.86 151.45 o 11 1 1 3003.67 3103.00 141.78 o 13 1 1 86921.02 85060.98 915.20 o 15 1 1 39248.89 37778.18 532.24 o 17 1 1 2571.45 2473.64 224.10 o 19 1 1 1652.78 1722.62 342.88 o 21 1 1 107287.64 107887.73 1873.91 o 23 1 1 21469.20 22301.54 962.47 o 25 1 1 10484.09 10964.68 775.10 o 27 1 1 4663.69 4774.90 539.88 o 29 1 1 414.17 419.49 334.97 o -30 2 1 15601.86 13418.35 995.53 o -28 2 1 12816.04 12859.46 871.54 o -26 2 1 560.35 553.99 263.56 o -24 2 1 39631.95 42379.54 1184.82 o -22 2 1 123236.64 125278.97 1948.34 o -20 2 1 13.32 163.90 325.09 o -18 2 1 76122.86 76403.15 908.70 o -16 2 1 17553.20 17694.78 422.46 o -14 2 1 266181.03 263850.28 2458.94 o -12 2 1 386020.00 383325.88 3403.95 o -10 2 1 10090.48 9619.26 235.04 o -8 2 1 1027.75 1388.48 63.65 o -6 2 1 794130.19 748961.75 10327.68 o -4 2 1 420639.53 406724.16 4177.65 o -2 2 1 35178.61 34291.18 297.05 o 0 2 1 227147.58 215844.47 2145.72 o 2 2 1 71331.60 68842.46 555.06 o 4 2 1 272033.22 268913.22 2600.32 o 6 2 1 736085.19 757339.75 7907.28 o 8 2 1 31476.83 30920.80 366.94 o 10 2 1 2871.97 3003.45 150.70 o 12 2 1 479587.75 480505.03 4608.42 o 14 2 1 46838.88 46275.32 598.44 o 16 2 1 59677.23 59978.93 816.93 o 18 2 1 6143.58 6037.05 321.26 o 20 2 1 2359.50 2292.27 559.25 o 22 2 1 2507.23 2432.15 410.71 o 24 2 1 39615.36 38811.00 1935.40 o 26 2 1 19877.65 20126.10 1103.73 o 28 2 1 551.43 338.05 291.46 o -29 3 1 178.97 164.83 292.17 o -27 3 1 86211.88 89283.59 3509.83 o -25 3 1 4280.67 4021.53 428.54 o -23 3 1 14949.12 14261.89 886.15 o -21 3 1 257686.56 262380.97 3698.48 o -19 3 1 610.46 673.41 365.27 o -17 3 1 20641.78 19781.79 562.00 o -15 3 1 45633.59 43661.96 628.15 o -13 3 1 10341.41 10077.26 266.10 o -11 3 1 81.71 280.04 120.16 o -9 3 1 790017.31 802708.12 9037.43 o -7 3 1 43959.03 43073.81 431.91 o -5 3 1 3579.74 3827.33 111.26 o -3 3 1 2982420.00 2710655.00 33131.68 o -1 3 1 130668.24 128205.95 1012.26 o 1 3 1 156370.00 150589.67 1274.16 o 3 3 1 633923.88 621811.56 6005.57 o 5 3 1 21356.80 20793.75 282.17 o 7 3 1 65204.57 65386.85 640.45 o 9 3 1 286068.72 281714.38 2401.38 o 11 3 1 12903.50 11984.88 284.52 o 13 3 1 45465.88 43886.22 568.31 o 15 3 1 509500.19 503407.66 4561.84 o 17 3 1 103730.95 100818.88 1468.35 o 19 3 1 27200.60 27188.80 1014.25 o 21 3 1 80198.39 80987.84 1652.68 o 23 3 1 10410.70 10073.16 675.54 o 25 3 1 33805.59 31505.96 1467.65 o 27 3 1 11945.08 11778.78 823.78 o 29 3 1 19.35 84.09 293.04 o -30 4 1 78536.10 83290.52 3231.84 o -28 4 1 2887.69 2651.64 433.94 o -26 4 1 1730.65 1547.14 375.69 o -24 4 1 1735.44 2095.68 341.10 o -22 4 1 1699.62 1451.22 362.30 o -20 4 1 3103.51 2796.42 521.71 o -18 4 1 214848.56 210186.44 2180.54 o -16 4 1 530.97 886.36 241.84 o -14 4 1 20768.10 19572.40 494.70 o -12 4 1 1034318.50 1046215.25 10770.91 o -10 4 1 2252.70 2505.99 149.61 o -8 4 1 30477.59 29400.66 399.86 o 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40066.97 39884.12 458.04 o -5 5 1 62337.79 62260.81 629.34 o -3 5 1 587209.31 590382.56 5523.84 o -1 5 1 44743.91 43651.08 447.38 o 1 5 1 34265.53 33959.43 424.23 o 3 5 1 94.70 639.40 118.10 o 5 5 1 13820.53 13433.68 262.18 o 7 5 1 987.90 1369.28 133.64 o 9 5 1 3607.64 4013.75 197.58 o 11 5 1 37846.00 36760.49 566.26 o 13 5 1 65081.08 63632.75 765.18 o 15 5 1 241273.53 232878.56 2301.64 o 17 5 1 779.44 732.18 267.08 o 19 5 1 3367.68 3000.15 540.85 o 21 5 1 7236.29 6992.72 579.42 o 23 5 1 7396.28 6635.59 576.31 o 25 5 1 5.56 131.12 256.09 o 27 5 1 3746.74 3880.38 507.98 o -28 6 1 17241.26 20400.34 1444.53 o -26 6 1 29310.97 32523.35 1959.51 o -24 6 1 699.53 473.51 321.81 o -22 6 1 7968.57 6395.66 699.44 o -20 6 1 71.02 228.86 491.27 o -18 6 1 61809.17 60210.38 1166.57 o -16 6 1 29153.25 27686.78 506.94 o -14 6 1 171.22 212.87 264.04 o -12 6 1 1873.64 2261.07 266.46 o -10 6 1 130190.24 128768.97 1277.33 o -8 6 1 165233.25 166223.70 1527.17 o -6 6 1 591.45 836.25 131.97 o -4 6 1 66634.47 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