#------------------------------------------------------------------------------ #$Date: 2022-02-02 05:00:15 +0200 (Wed, 02 Feb 2022) $ #$Revision: 272411 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/40/2244024.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_2244024 _cell_angle_alpha 90.000 _cell_angle_beta 98.260 _cell_angle_gamma 90.000 _cell_length_a 10.1160 _cell_length_b 12.1860 _cell_length_c 10.9790 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.8265 _cod_data_source_file ex2052Isup2.hkl _cod_data_source_block I _shelx_title ' 1327b in C c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 261.76 _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' 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 1 1 -13 100.99 153.62 28.96 o 3 1 -13 452.98 570.70 35.81 o 0 2 -13 307.41 379.13 32.53 o 2 2 -13 325.72 447.90 36.14 o 0 0 -12 1648.73 1667.57 48.96 o 2 0 -12 645.65 740.19 36.46 o 4 0 -12 3112.98 3178.65 63.27 o 6 0 -12 1967.58 1642.20 50.69 o 1 1 -12 1740.50 2068.96 52.13 o 3 1 -12 1099.35 1257.16 43.41 o 5 1 -12 1809.01 1624.64 48.78 o 0 2 -12 673.47 770.78 36.84 o 2 2 -12 1682.86 1776.65 50.67 o 4 2 -12 706.29 642.06 37.35 o 6 2 -12 842.07 733.39 39.01 o 1 3 -12 590.41 687.15 35.83 o 3 3 -12 336.91 312.96 30.06 o 5 3 -12 1221.44 1164.37 44.78 o 0 4 -12 469.28 511.18 31.55 o 2 4 -12 487.25 528.82 32.61 o 4 4 -12 517.27 466.65 33.00 o 1 5 -12 349.19 384.27 32.52 o 3 5 -12 419.46 430.95 34.01 o 0 6 -12 62.00 35.81 8.74 o 2 6 -12 214.60 207.30 29.56 o 1 1 -11 127.93 123.50 22.54 o 3 1 -11 1.56 45.20 7.16 o 5 1 -11 400.93 423.07 30.98 o 7 1 -11 758.32 717.07 37.58 o 0 2 -11 72.79 167.85 24.55 o 2 2 -11 966.49 1050.72 37.17 o 4 2 -11 982.30 859.15 37.42 o 6 2 -11 393.93 370.70 30.05 o 8 2 -11 226.59 254.05 30.28 o 1 3 -11 877.95 988.28 37.45 o 3 3 -11 1393.75 1511.92 43.47 o 5 3 -11 715.20 663.77 34.77 o 7 3 -11 216.26 239.08 29.03 o 0 4 -11 2151.19 2455.12 53.78 o 2 4 -11 2171.13 2490.02 54.65 o 4 4 -11 464.37 526.95 30.16 o 6 4 -11 1661.88 1468.43 46.28 o 1 5 -11 948.53 1059.72 41.26 o 3 5 -11 1131.77 1163.44 41.63 o 5 5 -11 1239.39 1188.48 42.53 o 0 6 -11 412.75 402.40 31.78 o 2 6 -11 700.65 785.08 36.92 o 4 6 -11 2282.64 2223.31 53.55 o 6 6 -11 739.24 771.55 38.82 o 1 7 -11 1593.62 1760.63 49.26 o 3 7 -11 583.37 662.54 36.29 o 5 7 -11 540.89 496.10 33.75 o 0 8 -11 571.63 672.12 37.74 o 2 8 -11 749.28 803.26 38.95 o 0 0 -10 1171.70 1117.21 34.53 o 2 0 -10 7603.10 7761.28 79.61 o 4 0 -10 2430.62 2041.96 44.44 o 6 0 -10 3500.48 3160.90 59.75 o 8 0 -10 2353.26 2108.81 55.44 o 1 1 -10 1364.55 1459.26 38.96 o 3 1 -10 2709.17 2503.43 48.38 o 5 1 -10 4215.03 3655.19 60.52 o 7 1 -10 2201.21 1901.90 49.36 o 9 1 -10 746.69 702.64 38.48 o 0 2 -10 3162.79 3084.70 52.26 o 2 2 -10 947.83 941.84 33.93 o 4 2 -10 2589.78 2157.87 47.02 o 6 2 -10 2649.73 2322.30 52.66 o 8 2 -10 323.59 316.28 30.47 o 1 3 -10 2133.04 2137.46 45.44 o 3 3 -10 1752.07 1310.09 39.00 o 5 3 -10 1424.84 1065.86 38.22 o 7 3 -10 1191.75 1351.95 43.82 o 0 4 -10 382.42 296.56 26.23 o 2 4 -10 1971.54 1629.96 41.73 o 4 4 -10 216.60 164.82 23.91 o 6 4 -10 366.62 314.90 30.79 o 8 4 -10 1003.57 897.14 40.27 o 1 5 -10 1029.72 965.13 36.18 o 3 5 -10 76.90 68.36 8.43 o 5 5 -10 620.72 509.41 32.36 o 7 5 -10 551.78 573.37 33.93 o 0 6 -10 26.17 18.20 5.77 o 2 6 -10 893.02 735.78 34.44 o 4 6 -10 289.77 343.07 27.35 o 6 6 -10 69.56 133.21 25.76 o 1 7 -10 32.26 30.64 6.66 o 3 7 -10 331.49 268.86 28.44 o 5 7 -10 410.17 388.51 30.39 o 0 8 -10 555.81 597.67 34.02 o 2 8 -10 622.79 739.56 37.47 o 4 8 -10 294.15 294.04 29.04 o 1 9 -10 350.94 415.36 32.78 o 3 9 -10 38.36 28.86 7.29 o 1 1 -9 293.35 245.52 22.88 o 3 1 -9 1192.12 1083.79 33.49 o 5 1 -9 793.22 785.39 31.55 o 7 1 -9 74.91 56.98 6.91 o 9 1 -9 301.65 339.86 29.41 o 0 2 -9 2531.25 2468.34 44.64 o 2 2 -9 311.56 367.70 24.21 o 4 2 -9 575.52 653.13 28.27 o 6 2 -9 1635.12 1628.14 42.62 o 8 2 -9 1178.55 1198.69 41.79 o 1 3 -9 2552.91 2612.61 46.66 o 3 3 -9 850.24 793.06 30.29 o 5 3 -9 412.52 448.49 26.97 o 7 3 -9 2863.34 3042.06 58.80 o 9 3 -9 80.85 77.17 8.69 o 0 4 -9 1533.69 1749.50 40.62 o 2 4 -9 1364.66 1357.37 37.00 o 4 4 -9 2732.48 2682.20 49.13 o 6 4 -9 493.65 572.77 32.19 o 8 4 -9 1654.06 1767.93 48.48 o 1 5 -9 1435.36 1439.17 38.36 o 3 5 -9 2469.74 2314.56 46.54 o 5 5 -9 1666.42 1646.27 42.44 o 7 5 -9 1589.36 1743.75 47.66 o 9 5 -9 551.53 564.07 35.52 o 0 6 -9 2045.96 2082.84 45.26 o 2 6 -9 4166.18 3954.57 59.48 o 4 6 -9 686.02 665.04 31.32 o 6 6 -9 1851.35 1928.15 48.67 o 8 6 -9 1669.46 1794.10 49.58 o 1 7 -9 1535.16 1574.25 42.69 o 3 7 -9 3091.96 2656.24 53.34 o 5 7 -9 2393.53 2346.03 51.57 o 7 7 -9 160.87 140.05 28.22 o 0 8 -9 1062.15 1093.07 39.02 o 2 8 -9 1164.42 1125.36 38.96 o 4 8 -9 1665.34 1471.69 44.64 o 6 8 -9 619.38 628.95 36.21 o 1 9 -9 1487.46 1470.82 44.81 o 3 9 -9 812.02 740.47 36.50 o 5 9 -9 574.53 574.15 34.58 o 0 10 -9 107.94 65.25 8.86 o 2 10 -9 162.75 175.95 27.57 o 4 10 -9 617.81 628.45 36.80 o 0 0 -8 13132.44 11077.69 98.99 o 2 0 -8 4413.53 3862.76 49.29 o 4 0 -8 4625.74 4325.61 55.74 o 6 0 -8 4838.70 4568.15 62.96 o 8 0 -8 2104.48 1871.90 49.28 o 10 0 -8 1649.93 1481.60 47.67 o 1 1 -8 11360.69 10192.74 94.06 o 5 1 -8 3913.81 3750.59 53.82 o 7 1 -8 2217.80 2451.63 51.16 o 9 1 -8 2325.39 2192.02 54.63 o 0 2 -8 2230.34 1945.68 37.22 o 2 2 -8 8917.73 7235.29 73.16 o 4 2 -8 2377.03 2058.20 40.31 o 6 2 -8 3680.78 3941.69 58.65 o 8 2 -8 2721.27 2657.98 55.58 o 10 2 -8 776.99 816.77 38.51 o 1 3 -8 3478.63 2856.62 44.78 o 3 3 -8 2225.52 1865.87 37.94 o 5 3 -8 4778.40 4797.94 61.26 o 7 3 -8 1930.99 1775.43 44.36 o 9 3 -8 210.63 227.35 28.07 o 0 4 -8 1142.74 946.43 30.25 o 2 4 -8 860.01 730.79 28.07 o 4 4 -8 1090.86 986.85 32.45 o 6 4 -8 2268.13 2050.51 45.39 o 8 4 -8 338.95 311.83 28.45 o 10 4 -8 620.93 596.36 37.30 o 1 5 -8 207.44 197.67 21.81 o 3 5 -8 2792.96 2244.96 43.08 o 5 5 -8 793.86 779.05 30.69 o 7 5 -8 210.46 231.40 25.94 o 9 5 -8 736.36 670.03 38.05 o 0 6 -8 199.59 225.52 21.89 o 2 6 -8 74.49 62.57 6.91 o 4 6 -8 399.27 339.21 24.37 o 6 6 -8 859.59 748.38 34.83 o 8 6 -8 713.65 784.48 38.30 o 1 7 -8 997.51 1002.53 34.64 o 3 7 -8 18.60 24.02 5.93 o 5 7 -8 32.02 22.50 6.20 o 7 7 -8 694.25 728.76 37.20 o 0 8 -8 534.74 543.25 29.49 o 2 8 -8 337.84 297.11 26.39 o 4 8 -8 983.59 1126.87 38.22 o 6 8 -8 705.77 798.99 36.80 o 8 8 -8 12.98 10.21 5.13 o 1 9 -8 584.22 624.64 31.59 o 3 9 -8 754.18 664.12 34.62 o 5 9 -8 656.07 768.23 34.91 o 7 9 -8 163.06 198.26 29.59 o 0 10 -8 228.40 217.50 29.59 o 2 10 -8 813.63 938.69 38.69 o 4 10 -8 860.64 970.73 39.49 o 6 10 -8 461.38 350.63 33.78 o 1 11 -8 353.19 332.38 31.64 o 3 11 -8 100.68 149.37 25.67 o 1 1 -7 6854.97 6035.61 59.94 o 3 1 -7 1039.82 907.70 26.11 o 5 1 -7 476.38 462.02 23.31 o 7 1 -7 1814.61 1859.35 43.21 o 9 1 -7 27.27 19.05 5.42 o 11 1 -7 105.02 131.40 27.95 o 0 2 -7 177.79 143.36 17.14 o 2 2 -7 5958.00 5094.70 52.28 o 4 2 -7 2948.48 3184.52 44.78 o 6 2 -7 1139.13 1189.74 34.59 o 8 2 -7 424.11 511.58 29.12 o 10 2 -7 715.41 682.89 37.01 o 1 3 -7 1004.65 857.69 25.08 o 3 3 -7 5261.85 5240.79 55.52 o 5 3 -7 2408.42 2725.34 45.07 o 7 3 -7 1602.83 1833.62 42.22 o 9 3 -7 1292.84 1335.25 43.25 o 0 4 -7 4617.57 4136.63 49.90 o 2 4 -7 4556.10 4192.56 50.47 o 4 4 -7 2535.66 2729.28 43.67 o 6 4 -7 5047.00 5673.78 67.19 o 8 4 -7 2873.81 3008.15 56.51 o 10 4 -7 58.48 38.13 7.51 o 1 5 -7 4029.04 3527.73 48.09 o 3 5 -7 7410.16 7223.60 74.86 o 5 5 -7 1689.34 2052.28 42.24 o 7 5 -7 2079.30 2421.05 48.76 o 9 5 -7 1503.33 1371.40 45.05 o 0 6 -7 2063.53 1897.79 40.23 o 2 6 -7 3510.10 3195.43 48.58 o 4 6 -7 7854.58 8009.87 82.98 o 6 6 -7 2524.81 2851.33 50.94 o 8 6 -7 537.65 560.16 32.37 o 1 7 -7 3777.75 3285.65 51.09 o 3 7 -7 2193.49 2142.85 43.40 o 5 7 -7 1643.56 1546.16 40.92 o 7 7 -7 3516.77 4019.90 65.39 o 9 7 -7 1277.89 1307.34 45.21 o 0 8 -7 1174.69 1046.05 34.05 o 2 8 -7 2172.97 2056.93 44.12 o 4 8 -7 615.80 634.90 30.50 o 6 8 -7 2157.52 2281.29 50.87 o 8 8 -7 1739.67 1913.80 52.19 o 1 9 -7 494.87 461.63 27.50 o 3 9 -7 728.19 709.73 32.00 o 5 9 -7 2028.47 2267.52 50.06 o 7 9 -7 39.09 34.49 7.11 o 0 10 -7 1415.86 1383.24 43.47 o 2 10 -7 529.61 536.63 32.04 o 4 10 -7 747.37 773.32 36.36 o 6 10 -7 69.56 124.34 26.11 o 1 11 -7 655.25 690.38 34.89 o 3 11 -7 369.03 358.89 32.60 o 5 11 -7 179.15 154.93 28.24 o 0 12 -7 185.49 143.26 28.78 o 2 12 -7 47.33 27.99 7.14 o 0 0 -6 6621.50 5386.03 51.87 o 2 0 -6 19157.88 15249.72 110.72 o 4 0 -6 7815.00 7519.64 74.87 o 6 0 -6 3036.54 3216.37 48.62 o 8 0 -6 6280.35 6335.50 76.13 o 10 0 -6 1988.29 1691.21 49.58 o 1 1 -6 16889.67 12928.85 101.61 o 3 1 -6 3841.82 3745.00 41.90 o 5 1 -6 7602.99 8692.21 85.59 o 7 1 -6 5007.34 5290.86 65.11 o 9 1 -6 3320.74 3077.47 58.22 o 11 1 -6 1012.73 912.79 43.51 o 0 2 -6 6169.20 4778.41 45.75 o 2 2 -6 3507.43 2865.08 37.13 o 4 2 -6 11334.92 12332.27 109.81 o 6 2 -6 7988.50 8341.67 91.40 o 8 2 -6 1803.67 1795.83 43.35 o 10 2 -6 985.92 957.04 39.31 o 1 3 -6 3360.31 2678.54 36.77 o 3 3 -6 11584.26 11461.92 104.37 o 5 3 -6 1548.53 1623.39 34.13 o 7 3 -6 3083.54 3299.50 52.99 o 9 3 -6 2404.68 2301.60 52.73 o 11 3 -6 618.94 600.30 36.53 o 0 4 -6 715.91 550.91 21.62 o 2 4 -6 3713.12 3024.85 40.34 o 4 4 -6 2911.65 2881.50 41.67 o 6 4 -6 1815.64 1932.47 39.69 o 8 4 -6 679.03 799.98 32.34 o 10 4 -6 521.73 651.27 34.31 o 1 5 -6 2968.23 2515.21 38.28 o 3 5 -6 176.07 165.77 19.07 o 5 5 -6 820.66 829.33 29.51 o 7 5 -6 2175.71 2363.04 47.27 o 9 5 -6 84.04 102.97 23.44 o 0 6 -6 14.00 14.20 5.02 o 2 6 -6 75.99 64.21 6.68 o 4 6 -6 1013.18 994.70 30.57 o 6 6 -6 474.98 548.67 27.88 o 8 6 -6 107.97 79.68 8.77 o 10 6 -6 885.43 797.21 38.99 o 1 7 -6 114.88 148.32 19.85 o 3 7 -6 1428.30 1489.65 35.96 o 5 7 -6 1764.67 1845.14 41.46 o 7 7 -6 606.44 733.42 32.52 o 9 7 -6 113.58 113.97 27.74 o 0 8 -6 251.60 264.01 22.82 o 2 8 -6 1357.25 1329.21 35.43 o 4 8 -6 1254.01 1449.28 38.38 o 6 8 -6 1564.33 1489.37 41.97 o 8 8 -6 602.70 629.26 34.51 o 1 9 -6 747.78 759.06 30.72 o 3 9 -6 695.05 679.82 30.44 o 5 9 -6 1346.07 1436.09 41.08 o 7 9 -6 318.64 323.56 29.93 o 0 10 -6 1514.05 1454.06 41.20 o 2 10 -6 814.43 911.71 35.66 o 4 10 -6 607.03 635.23 33.11 o 6 10 -6 722.13 728.46 36.21 o 1 11 -6 1033.97 1018.81 38.35 o 3 11 -6 1331.63 1251.52 42.74 o 5 11 -6 415.47 462.51 31.93 o 0 12 -6 220.91 245.32 28.59 o 2 12 -6 1168.69 1301.28 45.35 o 4 12 -6 529.06 595.71 35.44 o 1 13 -6 467.34 415.20 34.54 o 1 1 -5 884.82 656.13 18.26 o 3 1 -5 5502.94 6661.27 61.79 o 5 1 -5 1043.77 1074.17 26.75 o 7 1 -5 1726.75 1770.89 38.55 o 9 1 -5 2200.88 2207.15 50.23 o 11 1 -5 203.27 173.25 27.76 o 0 2 -5 4855.20 3966.55 38.18 o 2 2 -5 8953.10 9413.98 82.44 o 4 2 -5 804.45 839.24 22.87 o 6 2 -5 643.90 807.79 26.87 o 8 2 -5 1652.53 1939.47 43.25 o 10 2 -5 280.09 252.02 26.99 o 1 3 -5 5206.98 4435.80 11.37 o 3 3 -5 6677.96 7417.13 68.12 o 5 3 -5 876.64 1138.71 28.14 o 7 3 -5 2386.09 2635.28 45.92 o 9 3 -5 1330.59 1115.29 38.47 o 11 3 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52.12 o 9 9 -5 965.59 1103.62 43.61 o 0 10 -5 977.88 1006.19 33.90 o 2 10 -5 1235.16 1310.88 37.54 o 4 10 -5 1200.05 1293.79 39.85 o 6 10 -5 1149.65 1226.11 41.60 o 8 10 -5 139.37 159.14 28.01 o 1 11 -5 348.41 354.21 28.11 o 3 11 -5 344.66 439.26 29.38 o 5 11 -5 1048.10 1263.56 41.95 o 7 11 -5 45.61 46.51 7.33 o 0 12 -5 243.81 293.68 29.30 o 2 12 -5 377.22 486.75 32.49 o 4 12 -5 160.13 189.10 28.97 o 6 12 -5 113.83 94.67 9.53 o 1 13 -5 153.90 213.99 28.61 o 3 13 -5 319.51 362.03 33.71 o 2 0 -4 8158.25 7915.60 66.43 o 4 0 -4 24506.35 28330.62 145.68 o 6 0 -4 24870.80 25479.74 165.41 o 8 0 -4 2517.75 2208.32 45.62 o 10 0 -4 608.06 546.74 33.42 o 12 0 -4 1251.75 1172.49 46.91 o 1 1 -4 9312.67 7329.82 61.94 o 3 1 -4 36336.08 41538.17 160.25 o 5 1 -4 9047.40 10335.21 95.51 o 7 1 -4 4778.09 4808.95 57.10 o 9 1 -4 2362.40 2427.15 50.56 o 11 1 -4 604.25 472.69 34.21 o 0 2 -4 12556.90 8531.24 69.17 o 2 2 -4 29283.34 29771.22 131.03 o 4 2 -4 14928.08 16633.17 112.11 o 6 2 -4 988.10 1110.07 29.00 o 8 2 -4 3172.25 3227.78 52.74 o 10 2 -4 3382.70 2981.25 58.98 o 1 3 -4 22298.21 18663.59 106.09 o 3 3 -4 1111.87 1016.97 22.67 o 5 3 -4 5562.45 5960.40 58.95 o 7 3 -4 3583.39 3971.11 53.22 o 9 3 -4 610.79 601.51 30.47 o 11 3 -4 1321.63 1330.39 46.51 o 0 4 -4 7106.85 5218.08 52.73 o 2 4 -4 1929.55 1829.91 28.14 o 4 4 -4 3169.16 3238.98 39.68 o 6 4 -4 3588.65 3987.55 50.32 o 8 4 -4 1628.10 1825.07 42.32 o 10 4 -4 548.16 633.12 33.64 o 1 5 -4 677.79 532.13 18.81 o 3 5 -4 2793.04 2689.72 36.28 o 5 5 -4 693.74 700.13 25.27 o 7 5 -4 1769.88 1805.44 40.98 o 9 5 -4 2354.32 2589.50 52.80 o 11 5 -4 632.23 638.81 37.62 o 0 6 -4 1486.42 1295.69 27.42 o 2 6 -4 2662.47 2773.07 38.05 o 4 6 -4 202.23 236.87 18.22 o 6 6 -4 1126.59 1217.66 33.01 o 8 6 -4 209.28 220.95 25.23 o 10 6 -4 95.99 104.23 25.96 o 1 7 -4 1845.56 1881.74 34.00 o 3 7 -4 521.27 621.05 24.34 o 5 7 -4 716.92 823.56 29.51 o 7 7 -4 990.44 1071.00 35.16 o 9 7 -4 255.45 211.89 27.11 o 0 8 -4 4568.92 4307.77 51.78 o 2 8 -4 1101.12 1229.23 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715.29 748.50 31.27 o 7 5 6 329.23 388.78 29.78 o 9 5 6 233.11 228.70 31.42 o 0 6 6 10.10 -2.90 4.33 o 2 6 6 1203.87 1102.91 32.76 o 4 6 6 216.68 226.94 23.51 o 6 6 6 963.92 1102.72 38.35 o 8 6 6 107.72 90.99 9.60 o 1 7 6 96.60 126.00 22.82 o 3 7 6 882.80 860.89 32.08 o 5 7 6 550.30 552.59 29.12 o 7 7 6 62.92 25.69 7.23 o 0 8 6 236.55 250.26 25.25 o 2 8 6 435.09 468.95 28.00 o 4 8 6 895.80 862.55 33.53 o 6 8 6 307.57 250.33 29.43 o 1 9 6 4.57 9.14 5.18 o 3 9 6 808.07 677.38 33.93 o 5 9 6 326.47 286.90 30.35 o 7 9 6 18.44 10.34 5.78 o 0 10 6 1567.43 1559.46 43.51 o 2 10 6 1158.44 1381.43 42.65 o 4 10 6 376.46 256.87 30.84 o 6 10 6 400.48 372.05 32.67 o 1 11 6 540.01 526.09 33.22 o 3 11 6 480.65 474.57 33.41 o 5 11 6 405.43 453.65 34.28 o 0 12 6 212.16 212.54 31.76 o 2 12 6 327.84 249.83 33.82 o 1 1 7 1446.47 1261.92 28.94 o 3 1 7 365.22 389.79 22.90 o 5 1 7 697.62 779.61 30.37 o 7 1 7 51.94 30.76 6.35 o 9 1 7 15.10 15.86 7.40 o 0 2 7 132.63 96.80 17.02 o 2 2 7 3838.68 3865.04 48.64 o 4 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13 287.16 379.41 33.87 o