#------------------------------------------------------------------------------ #$Date: 2022-02-15 05:00:01 +0200 (Tue, 15 Feb 2022) $ #$Revision: 272961 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/25/2022548.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_2022548 _cell_angle_alpha 90.000 _cell_angle_beta 119.940 _cell_angle_gamma 90.000 _cell_length_a 28.5370 _cell_length_b 8.4362 _cell_length_c 27.2156 _exptl_crystal_F_000 3168.00 _reflns_d_resolution_high 0.8414 _cod_data_source_file ky3213Ag2L32mu-SCNBF4sup4.hkl _cod_data_source_block Ag2L32mu-SCNBF4 _shelx_title ' agscnb in C2/c MS/VL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 729.76 _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 4 0 0 334624.88 336489.91 4544.77 o 6 0 0 258992.38 259953.98 2560.38 o 8 0 0 71439.08 72462.36 724.03 o 10 0 0 77382.57 75870.85 755.07 o 12 0 0 268602.66 261069.16 4629.37 o 14 0 0 6018.31 5381.64 304.99 o 16 0 0 195258.53 190589.03 2037.60 o 18 0 0 97217.38 93965.39 2374.40 o 20 0 0 10451.98 9143.34 447.60 o 22 0 0 7735.09 7216.17 440.42 o 24 0 0 18495.40 16928.46 635.95 o 26 0 0 1585.20 2924.51 874.99 o 28 0 0 5014.45 5427.00 448.51 o 1 1 0 342719.31 343824.47 1358.34 o 3 1 0 5505.11 5809.70 237.53 o 5 1 0 192413.20 192511.97 1268.13 o 7 1 0 287969.91 287060.03 1867.30 o 9 1 0 34471.46 33988.11 715.25 o 11 1 0 112639.96 112053.55 1384.58 o 13 1 0 31165.46 32096.29 835.39 o 15 1 0 41503.50 38411.29 959.55 o 17 1 0 109995.41 111146.05 1722.78 o 19 1 0 1943.37 2057.26 387.24 o 21 1 0 19357.92 19954.61 627.35 o 23 1 0 9196.80 9565.07 505.48 o 25 1 0 6354.56 6609.20 551.31 o 27 1 0 1586.65 1311.04 340.46 o 29 1 0 3422.96 3201.07 416.01 o 0 2 0 108065.73 109857.09 999.57 o 2 2 0 22773.71 23229.16 501.43 o 4 2 0 158798.00 164558.58 1284.80 o 6 2 0 267905.16 265853.31 1795.92 o 8 2 0 3.57 -442.68 221.34 o 10 2 0 107188.27 102456.88 1316.43 o 12 2 0 64223.48 65308.34 1141.09 o 14 2 0 29.69 -124.27 227.21 o 16 2 0 13571.66 11650.54 629.14 o 18 2 0 22817.99 22803.97 863.10 o 20 2 0 6422.99 5376.17 529.72 o 22 2 0 10059.23 9141.59 679.15 o 24 2 0 474.24 129.07 342.41 o 26 2 0 2019.20 1451.85 469.37 o 28 2 0 0.83 -697.62 348.81 o 1 3 0 34945.94 34715.77 715.38 o 3 3 0 4593.79 5011.30 351.59 o 5 3 0 161361.06 164315.80 1546.49 o 7 3 0 31485.96 30268.99 716.48 o 9 3 0 47068.59 49676.13 960.69 o 11 3 0 77067.94 75836.57 1268.41 o 13 3 0 22342.22 23451.25 767.65 o 15 3 0 940.00 700.84 296.55 o 17 3 0 4950.93 4695.86 476.89 o 19 3 0 164.64 151.47 314.68 o 21 3 0 884.73 1093.93 376.55 o 23 3 0 2668.79 3094.18 486.98 o 25 3 0 598.06 594.69 370.68 o 27 3 0 3585.98 3710.83 573.40 o 0 4 0 14780.67 14694.74 560.99 o 2 4 0 10120.58 10574.51 501.62 o 4 4 0 52113.96 54840.88 1053.48 o 6 4 0 11050.03 10553.63 501.08 o 8 4 0 19996.79 19865.76 675.82 o 10 4 0 53371.96 53651.66 1125.71 o 12 4 0 10344.83 10312.10 552.77 o 14 4 0 19336.99 19494.37 771.21 o 16 4 0 24040.57 22716.06 881.78 o 18 4 0 15518.85 15572.59 784.93 o 20 4 0 40780.22 40980.28 1293.27 o 22 4 0 2515.78 4272.95 520.58 o 24 4 0 1600.90 1594.78 473.10 o 26 4 0 13119.97 12947.90 901.64 o 1 5 0 38840.36 38646.63 975.53 o 3 5 0 14757.10 15049.33 651.09 o 5 5 0 37029.89 37511.92 992.47 o 7 5 0 3395.69 2139.01 356.86 o 9 5 0 13309.16 12602.34 625.39 o 11 5 0 2426.29 2265.33 358.97 o 13 5 0 1504.94 1661.46 325.89 o 15 5 0 18006.41 17841.42 805.81 o 17 5 0 2330.73 2682.93 404.31 o 19 5 0 5994.77 6491.40 606.52 o 21 5 0 30123.83 30816.53 1179.63 o 23 5 0 4306.43 4657.70 562.74 o 25 5 0 3511.09 4484.77 562.20 o 0 6 0 3432.15 2772.70 380.86 o 2 6 0 1171.68 856.06 321.62 o 4 6 0 1365.64 829.40 330.16 o 6 6 0 15126.47 15284.19 738.01 o 8 6 0 1961.97 1740.43 377.64 o 10 6 0 10422.47 9869.72 639.17 o 12 6 0 2307.58 2221.56 394.71 o 14 6 0 24383.93 23588.12 961.24 o 16 6 0 10236.22 10855.67 689.82 o 18 6 0 2854.15 3621.71 498.19 o 20 6 0 28687.05 30660.39 1236.13 o 22 6 0 16864.96 17518.03 994.03 o 1 7 0 1065.91 1648.10 338.15 o 3 7 0 14783.71 12870.34 741.70 o 5 7 0 10003.13 10155.43 686.10 o 7 7 0 32251.00 32530.11 1159.56 o 9 7 0 9517.83 8213.73 656.20 o 11 7 0 4656.60 4935.19 534.49 o 13 7 0 34539.71 34619.16 1217.71 o 15 7 0 34551.60 35134.68 1261.98 o 17 7 0 205.35 1395.25 350.41 o 19 7 0 20628.20 18769.39 1039.48 o 21 7 0 13487.47 13837.82 928.85 o 0 8 0 3519.81 3623.93 488.06 o 2 8 0 2850.09 3180.08 498.72 o 4 8 0 62.57 798.42 347.74 o 6 8 0 6434.55 5519.53 631.60 o 8 8 0 7655.12 8603.08 693.50 o 10 8 0 48.29 -610.15 305.08 o 12 8 0 673.29 947.24 386.68 o 14 8 0 10550.25 10910.90 819.97 o 16 8 0 4228.96 4111.47 610.21 o 1 9 0 4547.46 4215.01 552.08 o 3 9 0 318.18 -200.54 353.61 o 5 9 0 478.94 -450.15 413.35 o 7 9 0 9361.88 10329.63 819.95 o 9 9 0 8882.52 9579.95 824.74 o 11 9 0 93.98 317.34 374.41 o 0 10 0 1157.17 1993.18 457.63 o 2 10 0 33.16 760.56 400.55 o -29 1 1 13.41 754.98 293.58 o -27 1 1 716.05 1026.10 322.07 o -25 1 1 2754.90 2884.02 347.24 o -23 1 1 6150.99 5835.23 409.94 o -21 1 1 4328.68 4309.51 493.95 o -19 1 1 760.19 362.69 317.35 o -17 1 1 5170.31 5248.12 460.90 o -15 1 1 24976.34 24173.24 767.24 o -13 1 1 4150.69 4855.00 381.42 o -11 1 1 10135.60 10448.00 462.68 o -9 1 1 30156.54 29228.24 655.25 o -7 1 1 8405.47 10917.10 392.30 o -5 1 1 9364.14 9100.16 324.09 o -3 1 1 27646.39 27087.62 417.82 o -1 1 1 149241.81 146333.12 852.10 o 1 1 1 20310.96 20902.22 337.78 o 3 1 1 100142.23 102907.04 826.29 o 5 1 1 9050.36 8528.38 334.17 o 7 1 1 49991.05 52316.12 792.38 o 9 1 1 26415.66 29397.67 679.54 o 11 1 1 1286.63 1108.37 267.76 o 13 1 1 292.99 170.67 241.61 o 15 1 1 33084.63 31426.17 898.82 o 17 1 1 3073.36 3286.33 416.59 o 19 1 1 953.68 1176.07 336.55 o 21 1 1 26.39 -456.98 228.49 o 23 1 1 24414.71 23690.62 1626.75 o 25 1 1 13679.05 15232.18 701.87 o 27 1 1 4170.45 4348.16 878.25 o -28 2 1 28.32 -763.76 381.88 o -26 2 1 1775.41 1379.84 458.17 o -24 2 1 242.80 546.69 353.08 o -22 2 1 912.81 -12.80 337.62 o -20 2 1 1537.27 1847.08 384.56 o -18 2 1 6670.12 7220.56 517.47 o -16 2 1 150.52 521.09 293.34 o -14 2 1 3897.96 4400.33 385.14 o -12 2 1 4702.41 4836.99 397.97 o -10 2 1 52.80 -107.74 230.94 o -8 2 1 3128.57 2926.55 307.27 o -6 2 1 29197.71 30728.21 612.60 o -4 2 1 47623.48 48529.08 697.95 o -2 2 1 41417.87 41797.28 651.82 o 0 2 1 694.21 418.71 237.36 o 2 2 1 4416.23 4679.47 286.00 o 4 2 1 8031.81 9190.97 373.60 o 6 2 1 32742.14 32262.82 653.26 o 8 2 1 1956.18 2387.02 278.97 o 10 2 1 12923.30 12629.67 509.69 o 12 2 1 4596.30 3585.39 370.76 o 14 2 1 19176.69 18199.22 694.43 o 16 2 1 16815.92 16502.88 711.39 o 18 2 1 11.86 145.07 286.41 o 20 2 1 6271.28 4849.07 546.25 o 22 2 1 10366.39 11180.67 716.50 o 24 2 1 6743.86 7689.59 662.00 o 26 2 1 2519.17 2684.51 521.11 o 28 2 1 26.69 -244.81 382.94 o -27 3 1 2937.58 3078.18 501.38 o -25 3 1 1227.77 703.51 404.82 o -23 3 1 2033.67 1363.32 408.03 o -21 3 1 24128.39 23909.89 992.73 o -19 3 1 52609.57 49630.14 1321.17 o -17 3 1 301.65 811.23 281.08 o -15 3 1 89413.30 93051.45 1555.13 o -13 3 1 19222.87 18860.95 684.83 o -11 3 1 34208.21 33000.16 832.27 o -9 3 1 32783.89 30500.22 753.82 o -7 3 1 185872.31 185576.19 1715.64 o -5 3 1 48558.49 50188.52 860.26 o -3 3 1 229676.44 235148.25 1859.98 o -1 3 1 263116.41 261007.53 1913.05 o 1 3 1 23262.62 25062.10 629.30 o 3 3 1 165180.02 171915.27 1565.59 o 5 3 1 146528.72 152120.69 1512.41 o 7 3 1 133.73 442.68 232.01 o 9 3 1 31082.59 30220.30 773.99 o 11 3 1 28104.13 27926.24 788.72 o 13 3 1 120.84 338.14 252.28 o 15 3 1 24766.48 25537.05 853.58 o 17 3 1 71118.16 71403.49 1508.10 o 19 3 1 8734.44 10384.40 644.46 o 21 3 1 13923.06 15004.21 821.15 o 23 3 1 24839.22 24175.53 1082.34 o 25 3 1 437.62 1085.91 391.48 o 27 3 1 2157.61 3166.12 507.24 o -26 4 1 7213.10 6272.74 715.88 o -24 4 1 0.47 10.67 354.68 o -22 4 1 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o -15 5 1 22.97 -398.95 264.54 o -13 5 1 44580.11 42105.06 1145.74 o -11 5 1 4228.17 4713.38 419.81 o -9 5 1 42890.31 45203.90 1083.92 o -7 5 1 28578.36 29307.68 882.09 o -5 5 1 7402.46 7597.22 512.71 o -3 5 1 993.38 1129.68 279.49 o -1 5 1 29050.18 28114.98 836.27 o 1 5 1 3600.77 3809.77 392.07 o 3 5 1 90432.02 93849.10 1526.89 o 5 5 1 35426.34 38477.14 1009.48 o 7 5 1 6621.86 6525.60 458.80 o 9 5 1 55713.20 56401.72 1236.15 o 11 5 1 64588.62 65305.35 1367.34 o 13 5 1 3895.73 3331.72 428.87 o 15 5 1 21637.76 20654.23 884.34 o 17 5 1 2306.15 2502.64 417.11 o 19 5 1 851.51 1017.65 372.82 o 21 5 1 6233.88 5785.10 588.91 o 23 5 1 1841.69 1999.62 482.70 o -24 6 1 65.38 202.14 422.95 o -22 6 1 126.96 383.48 348.81 o -20 6 1 1623.57 1583.05 427.76 o -18 6 1 12.98 -141.87 337.61 o -16 6 1 3411.24 3624.99 451.26 o -14 6 1 1926.76 1149.43 364.83 o -12 6 1 739.75 1015.52 321.62 o -10 6 1 7013.95 5686.26 505.20 o -8 6 1 55018.95 54104.91 1317.68 o -6 6 1 33789.82 35733.23 1082.91 o -4 6 1 780.40 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1929.20 402.16 o 15 7 1 3522.23 4326.92 508.86 o 17 7 1 2341.69 3833.40 505.11 o 19 7 1 950.47 1329.67 423.49 o -18 8 1 978.97 1781.96 414.42 o -16 8 1 6413.60 7419.50 689.19 o -14 8 1 1907.31 1384.64 429.90 o -12 8 1 1473.26 2416.16 466.16 o -10 8 1 2816.73 3954.01 520.05 o -8 8 1 878.37 290.68 387.22 o -6 8 1 7898.38 8083.59 682.30 o -4 8 1 8790.25 8164.90 695.66 o -2 8 1 7878.50 6139.67 618.82 o 0 8 1 9528.74 8299.00 705.81 o 2 8 1 671.20 715.23 362.68 o 4 8 1 1301.48 1906.26 419.23 o 6 8 1 1638.70 1091.81 471.50 o 8 8 1 47.60 53.87 387.75 o 10 8 1 2325.36 1879.64 454.97 o 12 8 1 184.23 99.20 318.94 o 14 8 1 5145.72 4754.87 578.76 o 16 8 1 7709.27 6801.44 686.01 o -13 9 1 9687.12 10361.05 812.47 o -11 9 1 12950.55 13762.53 909.11 o -9 9 1 211.57 -437.35 405.88 o -7 9 1 3461.10 3823.91 550.46 o -5 9 1 11023.02 10213.79 800.24 o -3 9 1 421.41 590.42 379.75 o -1 9 1 10632.34 11570.40 814.11 o 1 9 1 1552.70 3530.91 474.17 o 3 9 1 8192.98 9002.66 733.51 o 5 9 1 6827.71 7053.68 723.88 o 7 9 1 2437.06 2531.96 562.72 o 9 9 1 894.17 400.02 412.82 o 11 9 1 7798.59 9432.42 766.03 o -2 10 1 2038.59 1673.73 526.44 o 0 10 1 1.69 1248.04 400.01 o -30 0 2 11.45 -118.45 320.01 o -28 0 2 2005.71 2729.05 375.97 o -26 0 2 33.72 1172.28 290.86 o -24 0 2 619.78 882.90 501.36 o -22 0 2 4926.33 4773.02 383.03 o -20 0 2 11363.82 12307.04 820.61 o -18 0 2 8971.43 8094.90 396.22 o -16 0 2 60858.66 61386.82 863.58 o -14 0 2 86733.22 87330.34 945.60 o -12 0 2 1357.15 1908.83 219.63 o -10 0 2 92599.95 89547.05 799.53 o -8 0 2 145768.83 145163.86 1414.40 o -6 0 2 666.19 708.24 152.84 o -4 0 2 183347.08 185389.61 6131.89 o 2 0 2 287777.62 282352.62 2422.43 o 4 0 2 400794.97 389903.78 4610.48 o 6 0 2 29656.17 30712.12 421.95 o 8 0 2 190414.84 186854.72 1119.57 o 10 0 2 135868.45 130121.63 1057.53 o 12 0 2 2798.62 3058.47 247.62 o 14 0 2 331253.16 313309.56 2828.71 o 16 0 2 126468.52 124457.37 1299.50 o 18 0 2 56241.91 53492.95 923.41 o 20 0 2 126059.32 123092.18 3774.69 o 22 0 2 47379.36 45500.43 1147.44 o 24 0 2 1494.19 772.36 308.83 o 26 0 2 28689.47 29226.90 884.98 o 28 0 2 3954.83 3720.37 461.28 o -29 1 2 10.09 592.79 292.88 o -27 1 2 4355.33 5410.61 714.50 o -25 1 2 1918.64 1689.94 521.91 o -23 1 2 2961.38 3270.22 441.65 o -21 1 2 6676.56 5951.31 560.14 o -19 1 2 1666.21 1833.76 344.03 o -17 1 2 6773.25 6322.93 474.27 o -15 1 2 1163.01 800.60 281.62 o -13 1 2 35279.61 33876.88 838.85 o -11 1 2 3661.09 3936.44 329.15 o -9 1 2 69277.38 71987.40 978.21 o -7 1 2 32880.50 33398.71 613.57 o -5 1 2 16716.92 17304.58 413.10 o -3 1 2 143469.92 157915.61 1021.73 o -1 1 2 180805.94 185473.97 1015.01 o 1 1 2 43371.72 46119.40 523.50 o 3 1 2 269921.25 266277.72 1435.89 o 5 1 2 43599.04 43001.29 667.68 o 7 1 2 60835.78 60174.11 875.81 o 9 1 2 295733.78 293136.59 2142.69 o 11 1 2 9469.66 8978.94 462.10 o 13 1 2 134798.95 131801.16 1703.90 o 15 1 2 100065.81 98924.36 1577.35 o 17 1 2 1711.64 1461.46 358.43 o 19 1 2 65054.22 62187.33 1034.17 o 21 1 2 50124.34 50473.24 1910.06 o 23 1 2 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