#------------------------------------------------------------------------------ #$Date: 2022-01-01 06:53:20 +0200 (Sat, 01 Jan 2022) $ #$Revision: 271671 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/39/2243966.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_2243966 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 23.5167 _cell_length_b 16.1492 _cell_length_c 24.0414 _exptl_crystal_F_000 5232.00 _reflns_d_resolution_high 0.7855 _cod_data_source_file zq2270Isup3.hkl _cod_data_source_block I _shelx_title ' AC_SbF6_2_a.res in Pbca' _shelx_refln_list_code 4 _shelx_f_calc_maximum 772.86 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, 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 6 0 0 597312.25 586764.38 7798.63 o 8 0 0 92473.75 95897.19 1463.95 o 10 0 0 504066.03 463942.97 5781.82 o 12 0 0 7226.93 7702.22 479.10 o 14 0 0 190964.45 191941.20 3093.34 o 16 0 0 161637.17 163447.95 3002.72 o 18 0 0 194.90 1007.78 461.10 o 20 0 0 18301.50 18944.87 1349.01 o 22 0 0 46415.36 49324.67 2240.95 o 24 0 0 9777.42 11688.49 1772.87 o 26 0 0 55603.00 54697.20 3014.86 o 28 0 0 57.47 -964.87 1275.81 o 6 1 0 15843.32 18020.07 365.15 o 8 1 0 62975.93 63512.51 739.01 o 10 1 0 26702.49 26220.04 498.77 o 12 1 0 154.77 291.60 226.01 o 14 1 0 40823.80 42420.36 805.14 o 16 1 0 122614.78 120316.18 1853.95 o 18 1 0 118622.20 117929.21 1787.86 o 20 1 0 28141.31 31261.83 1320.29 o 22 1 0 7687.84 8598.73 845.09 o 24 1 0 50322.97 56796.93 2580.47 o 26 1 0 37450.77 40438.45 2000.29 o 28 1 0 7155.06 8554.32 1235.43 o 2 2 0 9290.24 2714.77 712.34 o 6 2 0 1260.48 979.37 169.66 o 8 2 0 170468.94 172552.02 1709.90 o 10 2 0 258081.98 262151.97 2614.00 o 12 2 0 3439.77 3735.61 362.39 o 14 2 0 6118.88 5925.11 469.30 o 16 2 0 46347.12 45701.89 1169.54 o 18 2 0 2730.76 3373.54 524.97 o 20 2 0 7609.86 7961.14 792.50 o 22 2 0 23349.66 27099.96 1380.28 o 24 2 0 2596.21 1998.30 870.45 o 26 2 0 46938.77 46728.28 1982.41 o 28 2 0 304.70 623.32 939.16 o 2 3 0 23935.42 23224.98 981.33 o 4 3 0 25856.87 21151.51 526.48 o 6 3 0 169782.09 152551.89 1484.55 o 8 3 0 56465.08 54948.00 723.75 o 10 3 0 129688.84 128431.72 1506.36 o 12 3 0 41050.81 41940.30 1043.58 o 14 3 0 24280.80 24484.42 906.35 o 16 3 0 114279.01 109790.34 1849.34 o 18 3 0 106989.56 109912.40 2391.33 o 20 3 0 12560.96 13263.75 938.56 o 22 3 0 36.01 303.30 637.61 o 24 3 0 24871.79 26085.65 1434.19 o 26 3 0 21099.93 19708.73 1675.64 o 28 3 0 968.75 -157.54 981.04 o 0 4 0 108836.27 108353.92 2580.55 o 2 4 0 224230.97 211507.80 1992.72 o 4 4 0 27633.41 24143.77 487.70 o 6 4 0 61303.14 64707.11 828.45 o 8 4 0 162663.23 179526.94 1740.62 o 10 4 0 143540.31 138011.23 1602.70 o 12 4 0 13404.71 13175.53 483.74 o 14 4 0 281.77 906.21 407.63 o 16 4 0 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1936.00 345.92 646.71 o 8 13 0 93550.06 93411.59 2369.72 o 10 13 0 16210.17 15047.50 1166.06 o 12 13 0 1208.00 1189.19 819.35 o 14 13 0 121.28 -849.80 849.80 o 16 13 0 21794.32 22098.45 2274.19 o 18 13 0 52719.59 52030.07 3321.28 o 20 13 0 2749.01 3287.25 1589.85 o 22 13 0 4903.63 6634.89 2043.56 o 0 14 0 76540.18 82859.03 2832.94 o 2 14 0 194.03 236.92 508.44 o 4 14 0 35707.84 34891.20 1449.90 o 6 14 0 132.10 -595.63 595.63 o 8 14 0 12765.84 15203.92 1145.82 o 10 14 0 89345.52 85887.77 2415.24 o 12 14 0 110.36 415.96 776.63 o 14 14 0 11932.75 15219.71 2259.92 o 16 14 0 3064.36 2986.46 1376.48 o 18 14 0 1908.05 -543.61 1617.47 o 20 14 0 3680.73 3895.83 1851.04 o 2 15 0 12.09 904.08 668.19 o 4 15 0 93.57 -474.50 654.06 o 6 15 0 6527.64 7168.34 959.01 o 8 15 0 42312.68 45410.96 1847.14 o 10 15 0 26894.36 25674.92 1523.37 o 12 15 0 2301.40 1541.55 1156.46 o 14 15 0 712.25 1356.54 1428.73 o 16 15 0 16887.21 11379.36 2252.15 o 18 15 0 21598.61 20069.82 2717.42 o 20 15 0 2579.84 3407.37 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-340.50 1215.12 o 10 19 0 3159.08 3280.51 1837.75 o 0 20 0 20542.04 25480.18 6163.96 o 2 20 0 11245.21 10148.00 2762.75 o 4 20 0 1.16 372.93 2066.00 o 6 20 0 4513.55 4928.00 2327.21 o 2 1 1 519.16 -23.62 23.62 o 3 1 1 196.05 18.94 38.48 o 5 1 1 9007.08 10689.37 271.92 o 6 1 1 25472.09 29934.03 318.77 o 7 1 1 81.56 249.14 93.15 o 8 1 1 7833.83 8736.25 208.52 o 9 1 1 2151.52 2230.62 154.92 o 10 1 1 10106.08 12621.10 274.44 o 11 1 1 2199.58 2285.12 192.88 o 12 1 1 126.73 299.72 175.67 o 13 1 1 220.04 592.19 195.82 o 14 1 1 34.80 89.59 196.59 o 15 1 1 861.18 706.43 218.31 o 16 1 1 1920.30 2217.73 275.08 o 17 1 1 2772.20 2506.73 251.75 o 18 1 1 1694.18 1586.55 257.94 o 19 1 1 4657.73 4921.73 397.46 o 20 1 1 106.68 108.01 331.48 o 21 1 1 380.77 786.57 429.40 o 22 1 1 230.54 488.06 423.83 o 23 1 1 470.52 797.75 456.16 o 24 1 1 6323.13 7338.29 622.34 o 25 1 1 687.18 819.92 507.81 o 26 1 1 76.95 -166.62 535.45 o 27 1 1 313.58 900.83 596.75 o 28 1 1 672.74 -292.12 765.67 o 29 1 1 8.55 -98.74 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131727.94 128301.38 958.23 o 5 3 1 643.15 366.85 101.09 o 6 3 1 109418.20 106393.49 793.55 o 7 3 1 688.44 765.34 110.40 o 8 3 1 102525.52 94774.88 745.66 o 9 3 1 85.60 -46.22 130.68 o 10 3 1 567.74 741.54 167.18 o 11 3 1 643.22 198.48 152.87 o 12 3 1 72243.90 76336.45 938.86 o 13 3 1 309.63 587.36 199.72 o 14 3 1 19170.27 20642.58 536.13 o 15 3 1 950.48 459.56 241.28 o 16 3 1 265.83 337.14 266.31 o 17 3 1 7165.73 7369.24 421.02 o 18 3 1 25146.76 27940.01 736.24 o 19 3 1 5260.63 6380.52 498.95 o 20 3 1 1560.52 778.33 427.75 o 21 3 1 288.54 -455.02 455.02 o 22 3 1 29.94 234.60 438.94 o 23 3 1 2110.94 1772.08 511.74 o 24 3 1 16527.31 17021.79 873.03 o 25 3 1 3120.35 3049.53 662.18 o 26 3 1 42.49 302.15 613.94 o 27 3 1 2546.40 2989.31 719.41 o 28 3 1 3674.94 3299.50 859.97 o 29 3 1 1480.74 1440.98 1016.97 o 0 4 1 19396.73 17249.76 730.56 o 1 4 1 238512.78 235936.28 1665.37 o 2 4 1 3692.57 3920.49 146.66 o 3 4 1 12265.41 11814.74 234.77 o 4 4 1 3114.39 4299.09 173.47 o 5 4 1 78887.18 80665.10 659.01 o 6 4 1 1540.55 1850.49 134.21 o 7 4 1 61464.21 62802.17 571.20 o 8 4 1 1926.65 1822.62 148.97 o 9 4 1 15565.37 16200.50 350.91 o 10 4 1 22980.03 24358.03 409.82 o 11 4 1 113515.21 117560.17 1019.12 o 12 4 1 190.17 -7.09 161.87 o 13 4 1 35.54 -42.64 164.29 o 14 4 1 498.47 309.46 213.36 o 15 4 1 120930.53 125327.59 1397.78 o 16 4 1 25020.17 26168.27 685.99 o 17 4 1 39624.76 42318.43 859.58 o 18 4 1 27.87 -66.14 323.80 o 19 4 1 37625.00 39649.13 1129.31 o 20 4 1 2953.11 2158.71 463.97 o 21 4 1 46757.47 47582.59 1226.30 o 22 4 1 6.60 -115.82 451.94 o 23 4 1 1416.80 1831.71 516.90 o 24 4 1 0.62 -12.80 533.33 o 25 4 1 9346.87 9214.55 810.81 o 26 4 1 4935.46 3519.00 815.81 o 27 4 1 4453.30 3354.19 971.61 o 28 4 1 868.45 1405.97 909.76 o 29 4 1 1781.98 1232.53 973.35 o 1 5 1 5471.95 5621.38 171.18 o 2 5 1 59804.43 56457.11 502.42 o 3 5 1 2941.67 3099.80 166.09 o 4 5 1 38612.88 32909.86 402.41 o 5 5 1 13089.94 15437.52 306.93 o 6 5 1 6923.11 9245.32 244.77 o 7 5 1 9.59 -11.62 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o 9 6 1 14272.39 16799.82 470.87 o 10 6 1 19361.87 21736.12 508.02 o 11 6 1 105368.05 109733.20 1197.70 o 12 6 1 108.12 -67.15 181.27 o 13 6 1 851.06 470.83 199.05 o 14 6 1 4205.47 3992.16 289.14 o 15 6 1 45666.82 45929.56 730.51 o 16 6 1 12209.15 13992.92 466.56 o 17 6 1 16056.56 18358.33 710.95 o 18 6 1 3468.27 4007.74 488.66 o 19 6 1 10778.82 10393.39 656.57 o 20 6 1 21513.39 21227.17 891.23 o 21 6 1 18288.23 18468.16 874.13 o 22 6 1 16.82 -495.13 515.47 o 23 6 1 584.97 -571.96 571.96 o 24 6 1 75.77 964.06 716.16 o 25 6 1 10200.58 9757.79 1189.83 o 26 6 1 529.16 745.39 902.10 o 27 6 1 1753.23 1963.19 1053.86 o 28 6 1 340.44 -101.76 1302.33 o 1 7 1 18.90 87.67 162.34 o 2 7 1 32503.49 34539.22 480.49 o 3 7 1 3716.59 4215.10 222.31 o 4 7 1 33835.16 35052.32 568.11 o 5 7 1 583.67 628.52 198.54 o 6 7 1 168802.19 174512.52 1595.64 o 7 7 1 522.37 556.39 169.34 o 8 7 1 2483.87 3898.01 292.06 o 9 7 1 12474.19 13926.81 484.96 o 10 7 1 2898.20 3164.68 263.20 o 11 7 1 453.61 272.83 199.62 o 12 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3 28 3363.87 3225.12 802.71 o 9 3 28 510.68 1771.58 1032.46 o 10 3 28 3579.56 3600.16 1053.55 o 11 3 28 953.44 866.07 987.19 o 0 4 28 17470.47 18762.08 1537.31 o 1 4 28 425.51 519.37 537.81 o 2 4 28 6225.30 6510.76 630.32 o 3 4 28 5345.76 5566.52 643.36 o 4 4 28 1061.93 539.19 525.42 o 5 4 28 5921.13 6260.64 730.00 o 6 4 28 992.85 602.77 565.64 o 7 4 28 505.23 454.06 576.74 o 8 4 28 7164.66 5260.74 975.84 o 9 4 28 333.64 495.78 978.97 o 10 4 28 7692.98 4002.31 1266.42 o 1 5 28 2752.58 1537.54 451.59 o 2 5 28 2381.67 1538.05 550.88 o 3 5 28 833.04 603.17 550.24 o 4 5 28 19.29 -494.38 494.38 o 5 5 28 153.73 -296.75 519.99 o 6 5 28 727.17 -502.16 708.65 o 7 5 28 2826.01 2341.95 1065.72 o 8 5 28 9064.77 7710.16 1240.30 o 9 5 28 416.49 -490.80 1065.67 o 0 6 28 22908.79 23490.05 1747.15 o 1 6 28 4715.64 5971.31 548.72 o 2 6 28 5561.60 5231.78 721.22 o 3 6 28 6545.89 5291.95 784.61 o 4 6 28 265.59 -375.81 684.74 o 5 6 28 709.00 -779.82 854.67 o 6 6 28 481.93 1998.21 918.98 o 7 6 28 2131.18 1671.26 1040.52 o 8 6 28 5219.87 3821.04 1257.35 o 1 7 28 634.02 511.99 641.54 o 2 7 28 4663.67 4227.68 786.29 o 3 7 28 2741.18 2668.47 810.44 o 4 7 28 127.60 -387.11 1008.83 o 5 7 28 53.95 -996.37 996.37 o 6 7 28 352.67 2584.34 1317.02 o 0 8 28 19370.80 18483.02 5292.76 o 1 8 28 2631.94 2605.51 873.33 o 2 8 28 5460.44 7767.90 1255.15 o 1 1 29 166.88 237.41 507.85 o 2 1 29 244.45 565.85 550.61 o 3 1 29 27.30 -36.79 470.71 o 4 1 29 162.72 -260.00 479.28 o 5 1 29 3.76 -285.68 654.49 o 6 1 29 110.76 -832.12 832.12 o 7 1 29 1.11 -685.64 845.80 o 8 1 29 1684.06 1997.48 874.27 o 9 1 29 2.91 -462.38 876.90 o 0 2 29 1082.39 54.51 575.42 o 1 2 29 45.38 -459.28 459.28 o 2 2 29 1354.30 1399.12 549.11 o 3 2 29 389.04 1024.93 579.69 o 4 2 29 3118.08 1824.06 562.15 o 5 2 29 411.21 793.76 607.13 o 6 2 29 108.06 180.52 823.74 o 7 2 29 18.85 -779.98 779.98 o 8 2 29 86.09 -820.34 820.34 o 1 3 29 78.65 -325.17 466.16 o 2 3 29 2308.96 2716.65 594.17 o 3 3 29 4.29 -545.93 545.93 o 4 3 29 1035.93 -131.82 571.71 o 5 3 29 411.64 -1.04 657.29 o 6 3 29 13.33 325.90 703.22 o 7 3 29 435.19 -576.94 842.31 o 8 3 29 2026.27 2213.33 1016.07 o 0 4 29 4115.19 4043.09 1404.05 o 1 4 29 35.65 -569.08 569.08 o 2 4 29 1160.61 -331.47 661.05 o 3 4 29 125.28 -691.71 691.71 o 4 4 29 6943.67 5408.06 922.48 o 5 4 29 616.28 1011.96 850.02 o 6 4 29 3801.27 3194.82 930.25 o 7 4 29 458.69 977.23 1124.45 o 1 5 29 50.26 -230.84 497.46 o 2 5 29 420.00 -851.09 851.09 o 3 5 29 126.42 449.10 749.37 o 4 5 29 21.63 -849.82 849.82 o 5 5 29 115.55 -812.68 812.68 o 6 5 29 243.66 -2210.78 2210.78 o 0 6 29 5363.57 3920.05 1922.97 o 1 6 29 167.20 -37.46 988.06 o 2 6 29 168.09 -628.87 628.87 o 3 6 29 1.90 -878.67 878.67 o 0 0 30 14198.93 15739.93 1699.08 o 1 0 30 343.39 79.43 795.61 o 2 0 30 1497.20 363.64 792.34 o 3 0 30 171.38 -913.23 1462.87 o 4 0 30 1951.70 2389.25 1971.85 o 5 0 30 303.99 -1282.47 1282.47 o 1 1 30 12652.29 14733.53 878.50 o 2 1 30 1318.47 2662.27 840.71 o 3 1 30 1561.88 1152.29 938.88 o 4 1 30 556.29 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