#------------------------------------------------------------------------------ #$Date: 2023-09-06 04:59:59 +0300 (Wed, 06 Sep 2023) $ #$Revision: 286222 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/30/07/2300714.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_2300714 _cell_angle_alpha 90.000 _cell_angle_beta 116.400 _cell_angle_gamma 90.000 _cell_length_a 12.9760 _cell_length_b 7.5210 _cell_length_c 9.7020 _exptl_crystal_F_000 3144.00 _reflns_d_resolution_high 0.3797 _cod_data_source_file nb5354ScPtSi_eigersup4.hkl _cod_data_source_block ScPtSi_eiger _shelx_title ' sad5_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1849.90 _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 68991.19 69990.78 2216.55 o 4 0 0 106468.38 122411.13 2983.88 o 6 0 0 604021.44 654839.38 11413.22 o 8 0 0 383149.59 384809.00 7964.58 o 10 0 0 97777.93 92076.76 2043.91 o 12 0 0 61139.95 58548.27 1282.67 o 14 0 0 14759.94 14359.21 599.08 o 16 0 0 117172.73 113587.20 2428.61 o 18 0 0 947860.50 948145.12 25581.52 o 20 0 0 1440.96 2165.80 357.80 o 22 0 0 9512.14 9676.92 756.84 o 24 0 0 58122.33 60185.05 2700.27 o 26 0 0 55248.55 55790.89 2311.97 o 28 0 0 210.01 196.94 484.43 o 30 0 0 35.16 167.87 499.42 o 1 1 0 53270.98 59486.75 1412.21 o 3 1 0 233888.28 246203.22 6559.90 o 5 1 0 69.97 455.42 81.37 o 7 1 0 73617.63 73110.62 1065.41 o 9 1 0 1751786.62 1769879.75 25830.64 o 11 1 0 2308.17 2721.91 167.16 o 13 1 0 1635.58 2044.58 136.55 o 15 1 0 111585.18 106502.15 1717.45 o 17 1 0 46275.45 44570.51 1399.03 o 19 1 0 939.61 1102.48 199.61 o 21 1 0 2904.95 2953.69 308.66 o 23 1 0 1041.95 1433.98 276.02 o 25 1 0 35526.62 37082.31 1491.31 o 27 1 0 125700.48 125212.59 3475.09 o 29 1 0 4295.83 3581.77 569.71 o 0 2 0 68953.21 89787.52 3603.76 o 2 2 0 21737.37 21517.73 800.29 o 4 2 0 102117.75 109829.52 1884.98 o 6 2 0 8511.04 10642.32 360.98 o 8 2 0 100916.98 103110.93 1789.52 o 10 2 0 145117.84 144168.81 2245.95 o 12 2 0 11275.89 11884.05 353.32 o 14 2 0 51941.13 50533.64 908.00 o 16 2 0 2024.26 2501.18 201.81 o 18 2 0 22018.93 22715.61 867.88 o 20 2 0 19173.84 18532.22 867.26 o 22 2 0 8379.01 9279.57 598.81 o 24 2 0 10977.85 11008.24 716.19 o 26 2 0 4633.44 4672.82 496.99 o 28 2 0 21818.11 21256.50 1218.67 o 30 2 0 1646.99 1299.84 397.15 o 1 3 0 401573.91 406587.78 5898.32 o 3 3 0 72.65 446.71 85.48 o 5 3 0 35160.92 36110.22 717.06 o 7 3 0 50322.88 50247.91 902.42 o 9 3 0 256784.12 260565.81 3501.57 o 11 3 0 20020.17 19759.64 644.41 o 13 3 0 16739.88 16363.88 436.82 o 15 3 0 235.28 561.55 122.78 o 17 3 0 103243.68 99795.02 2187.62 o 19 3 0 63608.87 62704.04 1561.91 o 21 3 0 71.22 501.86 362.01 o 23 3 0 5836.56 6180.46 504.59 o 25 3 0 5923.26 5332.62 490.78 o 27 3 0 28478.33 27883.10 1824.53 o 29 3 0 3199.51 3449.71 507.11 o 0 4 0 691068.62 705309.31 15580.03 o 2 4 0 9643.16 10429.73 414.87 o 4 4 0 52902.33 55343.70 1187.35 o 6 4 0 418.18 1004.01 86.51 o 8 4 0 46126.82 45705.93 1134.10 o 10 4 0 4170.05 4446.94 181.26 o 12 4 0 1367.83 2025.81 143.11 o 14 4 0 32025.90 31886.83 669.71 o 16 4 0 30678.68 29725.41 1287.79 o 18 4 0 162909.59 157631.34 3926.31 o 20 4 0 2301.93 2479.27 316.46 o 22 4 0 8794.01 8921.30 683.01 o 24 4 0 1807.80 2043.69 322.27 o 26 4 0 13372.92 13954.79 852.97 o 28 4 0 394.29 374.82 346.69 o 1 5 0 53117.93 56786.86 1737.91 o 3 5 0 33430.17 36268.17 991.41 o 5 5 0 130261.55 129952.95 2185.18 o 7 5 0 429.08 941.35 149.35 o 9 5 0 407186.25 407028.56 5560.93 o 11 5 0 32668.39 32649.27 1008.84 o 13 5 0 69893.23 67809.20 1386.84 o 15 5 0 31073.45 31841.26 778.33 o 17 5 0 1317.96 1963.53 238.40 o 19 5 0 64981.09 65934.51 1728.05 o 21 5 0 987.56 2075.14 306.52 o 23 5 0 36042.14 36842.89 1420.18 o 25 5 0 13480.38 13813.58 1187.84 o 27 5 0 21849.14 20274.87 1996.76 o 29 5 0 15877.62 15493.78 1287.48 o 0 6 0 1062990.88 1090146.50 20269.85 o 2 6 0 51704.64 52418.71 1226.96 o 4 6 0 382.68 769.02 113.41 o 6 6 0 333159.72 327226.09 4745.97 o 8 6 0 19261.07 20251.86 655.79 o 10 6 0 109671.91 109993.16 1699.77 o 12 6 0 53418.48 51460.49 1160.54 o 14 6 0 2291.39 2795.69 210.54 o 16 6 0 4254.99 4418.97 355.96 o 18 6 0 156140.25 151821.89 4146.71 o 20 6 0 51371.70 51030.20 1709.24 o 22 6 0 0.95 159.96 260.26 o 24 6 0 50507.73 47194.55 1773.85 o 26 6 0 440.04 464.69 342.22 o 28 6 0 38141.59 34746.17 2062.01 o 1 7 0 17698.04 17524.05 620.57 o 3 7 0 412900.22 421769.62 6534.73 o 5 7 0 103856.11 101766.20 1761.36 o 7 7 0 26.14 746.52 146.19 o 9 7 0 646760.06 627161.81 8431.66 o 11 7 0 52227.54 51711.77 1019.32 o 13 7 0 96909.12 92152.42 1958.20 o 15 7 0 242264.36 232538.39 4887.18 o 17 7 0 1039.99 1237.91 279.75 o 19 7 0 18335.45 17740.97 1258.61 o 21 7 0 40921.64 41633.30 1681.29 o 23 7 0 18040.75 18276.02 1701.65 o 25 7 0 4285.11 3757.62 524.38 o 27 7 0 64186.68 65170.89 2185.40 o 0 8 0 340924.81 331969.19 7061.81 o 2 8 0 41.16 415.48 115.30 o 4 8 0 116344.18 113990.90 1997.40 o 6 8 0 170298.03 168605.88 2887.36 o 8 8 0 1059.17 1308.14 162.51 o 10 8 0 2190.39 2302.17 176.76 o 12 8 0 89067.81 90103.24 1671.24 o 14 8 0 40175.21 39372.00 1042.14 o 16 8 0 1913.67 2495.00 262.09 o 18 8 0 119845.91 121541.10 3156.36 o 20 8 0 3539.46 4444.41 704.93 o 22 8 0 31926.91 32842.19 1506.01 o 24 8 0 58928.44 58585.31 2617.12 o 26 8 0 88.36 717.46 473.81 o 1 9 0 18260.70 19292.91 661.39 o 3 9 0 3420.75 3492.60 318.01 o 5 9 0 7308.30 7987.07 405.66 o 7 9 0 2304.10 2477.91 226.11 o 9 9 0 3852.09 4169.46 262.22 o 11 9 0 15990.25 16417.95 676.53 o 13 9 0 5983.08 6291.71 380.48 o 15 9 0 106.81 601.06 209.75 o 17 9 0 20942.08 19157.16 1184.37 o 19 9 0 1887.77 1677.55 307.08 o 21 9 0 2970.82 3038.70 424.76 o 23 9 0 3777.04 4512.19 529.75 o 25 9 0 201.80 421.25 581.37 o 27 9 0 311.02 124.43 641.25 o 0 10 0 367885.75 361010.50 8766.11 o 2 10 0 27954.41 28309.53 933.96 o 4 10 0 177521.88 176647.16 3083.85 o 6 10 0 148704.25 144978.44 3156.48 o 8 10 0 52251.24 52236.37 1255.90 o 10 10 0 12125.31 12906.23 648.21 o 12 10 0 111050.80 108965.67 2419.99 o 14 10 0 83913.20 80547.96 1895.70 o 16 10 0 595.22 1007.47 252.64 o 18 10 0 118820.94 115407.41 3053.87 o 20 10 0 28649.47 27100.32 1100.94 o 22 10 0 33910.41 33971.06 2331.99 o 24 10 0 36466.03 38331.02 2002.66 o 26 10 0 16924.36 18128.81 1220.22 o 1 11 0 2706.31 3840.32 405.84 o 3 11 0 197513.41 188525.23 3529.67 o 5 11 0 83270.86 80225.34 2448.34 o 7 11 0 11705.32 12852.50 890.87 o 9 11 0 361203.88 357402.66 7543.04 o 11 11 0 42677.38 42855.54 1183.27 o 13 11 0 40209.44 41053.92 1226.86 o 15 11 0 132770.86 130206.91 3121.52 o 17 11 0 6358.19 6958.12 629.24 o 19 11 0 8205.19 8803.93 684.49 o 21 11 0 22385.45 23234.81 1821.43 o 23 11 0 11616.87 10509.71 951.47 o 25 11 0 861.43 898.52 515.84 o 0 12 0 257906.27 265135.81 7325.38 o 2 12 0 17225.01 19220.34 1018.16 o 4 12 0 9006.19 10208.84 601.18 o 6 12 0 79938.57 81918.81 2241.38 o 8 12 0 11992.16 12696.47 598.23 o 10 12 0 51914.26 51121.84 1377.14 o 12 12 0 12777.99 13042.10 598.94 o 14 12 0 6151.91 6236.56 458.82 o 16 12 0 1313.71 1327.42 309.82 o 18 12 0 63953.59 64201.96 2327.27 o 20 12 0 20861.66 20808.35 1084.74 o 22 12 0 1247.23 1333.33 545.39 o 24 12 0 25923.71 23193.72 1347.29 o 1 13 0 53751.41 52221.96 3014.21 o 3 13 0 1383.52 1561.03 284.98 o 5 13 0 84871.21 83136.65 4169.60 o 7 13 0 6714.90 6331.51 565.09 o 9 13 0 81154.08 80625.18 2231.56 o 11 13 0 2600.19 2597.09 354.02 o 13 13 0 34010.70 36175.07 1305.51 o 15 13 0 8170.60 7963.71 531.83 o 17 13 0 7224.46 7243.52 620.17 o 19 13 0 27932.00 26202.98 1229.40 o 21 13 0 2311.02 2917.44 579.94 o 23 13 0 22430.67 24346.37 2511.76 o 0 14 0 85294.77 86979.40 5927.32 o 2 14 0 22871.66 23289.55 1324.24 o 4 14 0 18121.15 17834.09 948.81 o 6 14 0 363.41 746.25 326.68 o 8 14 0 3306.35 3478.29 403.58 o 10 14 0 1675.94 2212.53 346.58 o 12 14 0 1409.07 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444.02 o 15 17 0 14286.40 12498.32 2020.40 o 0 18 0 273671.66 293457.25 10258.60 o 2 18 0 1237.78 2226.43 418.56 o 4 18 0 1068.60 1336.63 627.44 o 6 18 0 25026.79 24437.15 1371.75 o 8 18 0 22574.61 21947.47 2260.82 o 10 18 0 5600.80 5933.12 898.87 o 12 18 0 5655.40 4644.75 641.22 o 1 19 0 2149.20 2652.28 485.37 o 3 19 0 4324.36 5046.00 674.99 o 5 19 0 3868.87 4610.94 766.00 o 7 19 0 3632.64 3862.06 665.55 o -31 1 1 37085.61 36121.65 1490.01 o -29 1 1 235.48 674.64 315.44 o -27 1 1 2068.43 2296.36 341.89 o -25 1 1 2488.01 2457.36 314.50 o -23 1 1 109478.06 106468.51 2925.70 o -21 1 1 15225.07 16067.33 797.73 o -19 1 1 27654.71 27829.01 1301.38 o -17 1 1 12694.20 12545.65 513.51 o -15 1 1 185869.14 182027.06 2646.22 o -13 1 1 268660.59 270440.66 3832.16 o -11 1 1 1716.33 2435.98 141.66 o -9 1 1 1229.28 1548.66 102.08 o -7 1 1 14583.38 15326.38 468.97 o -5 1 1 564762.25 591858.62 10257.23 o -3 1 1 88925.16 95755.09 2142.36 o -1 1 1 21666.10 25063.42 901.18 o 1 1 1 23445.91 29229.18 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1389.29 o 0 2 1 227366.06 252551.98 5037.21 o 2 2 1 71632.31 74162.11 1252.93 o 4 2 1 272253.75 297157.47 4648.71 o 6 2 1 738030.38 730185.44 10477.72 o 8 2 1 31926.03 32141.89 609.71 o 10 2 1 2870.22 3457.52 174.14 o 12 2 1 483150.22 472171.19 7615.07 o 14 2 1 47141.42 45326.56 821.55 o 16 2 1 60457.56 57597.98 1416.69 o 18 2 1 6242.65 7379.30 429.57 o 20 2 1 2394.81 2755.40 329.95 o 22 2 1 2437.70 2816.38 352.42 o 24 2 1 39761.16 38414.18 1577.86 o 26 2 1 20397.12 20979.08 992.50 o 28 2 1 563.85 780.27 347.73 o -29 3 1 203.32 349.56 308.44 o -27 3 1 87623.12 87898.67 2354.82 o -25 3 1 4309.09 3406.80 371.89 o -23 3 1 15268.57 17519.10 871.32 o -21 3 1 258711.14 243602.91 6028.74 o -19 3 1 698.06 1121.51 202.49 o -17 3 1 20626.88 20380.55 617.19 o -15 3 1 45937.37 44638.20 1216.35 o -13 3 1 10437.33 10558.33 342.95 o -11 3 1 71.73 506.85 96.65 o -9 3 1 791999.69 808816.25 10617.86 o -7 3 1 43952.96 44476.08 870.60 o -5 3 1 3645.42 3750.39 152.32 o -3 3 1 2983913.25 2876371.50 57440.65 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o -5 5 1 62759.80 61648.90 1203.04 o -3 5 1 587617.06 581228.44 9178.58 o -1 5 1 45166.11 44947.35 1156.28 o 1 5 1 34583.11 35910.19 819.87 o 3 5 1 99.14 758.13 130.74 o 5 5 1 13779.58 14575.50 554.24 o 7 5 1 926.61 1302.30 117.32 o 9 5 1 3573.70 4463.54 208.19 o 11 5 1 38391.47 39122.87 750.02 o 13 5 1 66361.13 63902.88 1181.16 o 15 5 1 243475.42 243159.41 4331.76 o 17 5 1 822.69 1106.63 225.82 o 19 5 1 3366.53 2932.96 333.11 o 21 5 1 7294.64 7653.74 582.18 o 23 5 1 7546.59 7757.58 648.86 o 25 5 1 5.55 296.48 322.02 o 27 5 1 3872.89 3796.62 523.42 o -28 6 1 17639.16 18931.46 1140.56 o -26 6 1 30258.92 31953.11 1484.81 o -24 6 1 732.55 506.43 285.71 o -22 6 1 8331.44 7946.51 662.82 o -20 6 1 58.55 556.56 272.68 o -18 6 1 62668.30 62405.98 1924.17 o -16 6 1 29469.55 29417.51 1054.25 o -14 6 1 148.55 463.96 119.79 o -12 6 1 1940.68 2960.59 212.52 o -10 6 1 130682.41 127237.79 1947.17 o -8 6 1 166554.84 167630.66 2503.37 o -6 6 1 627.85 949.37 117.41 o -4 6 1 67666.44 66657.38 1271.63 o 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