#------------------------------------------------------------------------------ #$Date: 2019-05-17 13:39:09 +0300 (Fri, 17 May 2019) $ #$Revision: 215245 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/16/2021626.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_2021626 _cell_angle_alpha 90.000 _cell_angle_beta 101.816 _cell_angle_gamma 90.000 _cell_length_a 11.5030 _cell_length_b 16.4391 _cell_length_c 20.5549 _exptl_crystal_F_000 1656.00 _reflns_d_resolution_high 0.8402 _cod_data_source_file fn33011901755sup3.hkl _cod_data_source_block 1901755 _shelx_title ' 170312d in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 269.75 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0 365.19 240.61 16.56 o 3 0 0 6884.11 6779.50 143.55 o 4 0 0 6963.27 7323.91 161.50 o 5 0 0 7355.43 7163.10 166.65 o 6 0 0 2718.70 2597.84 89.55 o 7 0 0 2580.55 2150.15 86.21 o 8 0 0 6011.00 6264.31 172.98 o 9 0 0 5144.30 5494.25 165.67 o 10 0 0 847.02 914.17 68.61 o 12 0 0 1858.30 1685.06 128.03 o 13 0 0 46.27 41.75 68.68 o 2 1 0 1083.32 822.60 21.47 o 3 1 0 17.72 13.71 14.40 o 4 1 0 5203.09 6039.60 161.33 o 5 1 0 2.34 -6.96 13.92 o 6 1 0 5910.03 5931.94 107.92 o 7 1 0 717.50 785.66 37.02 o 8 1 0 266.85 180.95 27.42 o 9 1 0 121.38 146.06 28.56 o 10 1 0 61.44 56.35 25.30 o 11 1 0 1639.03 1810.52 126.92 o 12 1 0 0.73 43.74 70.10 o 13 1 0 1637.00 1664.05 100.44 o 0 2 0 7794.31 9324.87 179.17 o 1 2 0 11928.85 11847.85 128.70 o 2 2 0 20437.54 20447.71 216.10 o 3 2 0 7864.69 8197.62 341.75 o 4 2 0 1530.03 1507.20 57.30 o 5 2 0 785.59 614.91 47.59 o 6 2 0 4522.78 4294.01 87.98 o 7 2 0 9048.06 9364.63 362.00 o 8 2 0 680.96 576.19 35.93 o 9 2 0 15.47 -2.48 17.94 o 10 2 0 338.86 401.14 46.18 o 11 2 0 48.70 64.02 60.61 o 12 2 0 2048.13 2087.32 144.45 o 13 2 0 7.49 22.65 66.52 o 1 3 0 12139.49 12305.67 117.95 o 2 3 0 6261.76 6471.53 90.09 o 3 3 0 3805.10 4628.85 67.75 o 4 3 0 7416.62 7268.05 99.14 o 5 3 0 6203.67 6176.43 106.95 o 6 3 0 2683.02 2456.45 65.31 o 7 3 0 47.51 33.26 17.27 o 8 3 0 3329.78 3153.21 75.43 o 9 3 0 362.07 414.29 34.62 o 10 3 0 1879.77 1741.27 109.24 o 11 3 0 1459.46 1432.62 117.25 o 12 3 0 20.20 -0.77 60.40 o 13 3 0 1207.32 1441.68 95.33 o 0 4 0 454.43 395.09 13.77 o 1 4 0 2657.28 2519.81 30.69 o 2 4 0 15891.17 16090.34 137.46 o 3 4 0 618.07 402.56 21.82 o 4 4 0 4197.24 4519.67 127.53 o 5 4 0 1564.15 1500.91 41.04 o 6 4 0 80.53 72.10 16.46 o 7 4 0 3158.52 3271.44 70.19 o 8 4 0 836.39 891.42 40.33 o 9 4 0 1655.22 1932.50 77.76 o 10 4 0 410.64 210.13 41.80 o 11 4 0 0.71 -14.11 28.23 o 12 4 0 874.08 1077.41 127.40 o 13 4 0 0.95 41.40 67.84 o 1 5 0 14433.37 15398.46 245.66 o 2 5 0 6142.19 5666.14 60.40 o 3 5 0 3861.04 3645.62 57.26 o 4 5 0 19.48 -8.38 16.77 o 5 5 0 104.75 42.46 15.19 o 6 5 0 3259.64 3296.95 68.82 o 7 5 0 601.92 578.25 53.54 o 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5 8 0 1531.24 1560.99 40.59 o 6 8 0 420.09 437.80 28.70 o 7 8 0 16.50 2.66 15.73 o 8 8 0 0.44 -8.17 16.34 o 9 8 0 1127.96 1160.13 99.36 o 10 8 0 671.47 638.15 64.03 o 11 8 0 8.76 32.67 39.10 o 12 8 0 90.38 -18.37 64.78 o 1 9 0 249.49 274.92 16.81 o 2 9 0 940.27 1091.51 26.48 o 3 9 0 1766.93 1767.98 39.71 o 4 9 0 98.16 147.89 20.12 o 5 9 0 18.53 27.60 16.18 o 6 9 0 52.45 82.86 19.80 o 7 9 0 901.65 785.83 35.22 o 8 9 0 176.52 167.90 31.97 o 9 9 0 86.89 113.67 41.27 o 10 9 0 70.73 55.16 43.91 o 11 9 0 81.66 50.40 40.89 o 0 10 0 24.49 34.73 18.42 o 1 10 0 49.00 16.26 11.93 o 2 10 0 139.15 165.96 18.21 o 3 10 0 5305.81 4989.77 67.04 o 4 10 0 1189.11 1336.94 38.57 o 5 10 0 700.75 754.10 32.24 o 6 10 0 288.22 259.01 35.22 o 7 10 0 46.07 -10.43 20.87 o 8 10 0 0.64 -12.33 24.65 o 9 10 0 32.35 -25.69 51.39 o 10 10 0 1.41 43.55 40.48 o 11 10 0 9.40 -1.59 42.06 o 1 11 0 12.29 5.00 13.14 o 2 11 0 410.48 438.02 21.63 o 3 11 0 79.71 71.75 19.17 o 4 11 0 53.25 54.45 18.01 o 5 11 0 1180.38 1127.82 48.10 o 6 11 0 70.70 40.10 24.24 o 7 11 0 0.75 -10.74 21.48 o 8 11 0 5.11 -15.64 31.28 o 9 11 0 0.09 -18.79 37.58 o 10 11 0 0.05 -11.57 39.40 o 11 11 0 57.17 2.63 43.08 o 0 12 0 65.16 36.72 21.59 o 1 12 0 1023.45 1087.30 43.71 o 2 12 0 988.67 1008.48 35.92 o 3 12 0 47.84 73.45 19.73 o 4 12 0 2577.34 2534.04 70.34 o 5 12 0 181.51 200.39 31.60 o 6 12 0 1564.81 1550.52 59.23 o 7 12 0 1518.33 1622.68 84.31 o 8 12 0 350.00 252.76 53.54 o 9 12 0 134.54 67.15 41.92 o 10 12 0 58.05 74.72 46.22 o 1 13 0 761.32 735.94 57.20 o 2 13 0 1337.14 1257.30 52.73 o 3 13 0 230.24 156.10 33.99 o 4 13 0 1726.25 1735.74 70.46 o 5 13 0 699.63 805.11 49.68 o 6 13 0 1921.71 1900.02 67.30 o 7 13 0 652.14 646.26 51.12 o 8 13 0 85.57 59.71 40.39 o 9 13 0 168.12 60.59 42.37 o 10 13 0 2.38 -20.79 41.59 o 0 14 0 684.68 903.24 86.35 o 1 14 0 582.25 478.82 55.63 o 2 14 0 123.52 73.85 35.16 o 3 14 0 750.26 882.48 70.24 o 4 14 0 20.63 40.59 34.80 o 5 14 0 1842.26 1824.12 66.09 o 6 14 0 270.77 224.42 36.04 o 7 14 0 49.43 22.63 29.03 o 8 14 0 22.39 8.41 39.79 o 9 14 0 36.71 4.26 41.34 o 1 15 0 603.45 693.79 66.21 o 2 15 0 158.12 157.85 43.35 o 3 15 0 137.77 147.41 41.87 o 4 15 0 952.22 739.36 69.65 o 5 15 0 7.76 -14.90 35.76 o 6 15 0 359.41 549.91 63.37 o 7 15 0 0.61 -17.47 52.12 o 8 15 0 146.68 170.84 53.82 o 0 16 0 132.02 145.08 66.03 o 1 16 0 40.27 56.19 37.29 o 2 16 0 899.94 994.32 74.50 o 3 16 0 697.73 579.84 68.21 o 4 16 0 282.04 223.32 49.22 o 5 16 0 262.39 266.96 55.47 o 6 16 0 4.42 -12.83 37.14 o 7 16 0 536.55 587.69 104.72 o 1 17 0 36.31 77.45 67.81 o 2 17 0 33.98 4.21 43.98 o 3 17 0 134.77 158.81 49.61 o 4 17 0 76.07 76.14 44.00 o 5 17 0 351.88 330.97 58.19 o 6 17 0 2812.58 2946.49 121.27 o 0 18 0 1963.80 2009.80 143.48 o 1 18 0 58.18 29.71 43.48 o 2 18 0 598.13 622.13 73.91 o 3 18 0 32.48 -17.31 41.29 o 4 18 0 21.91 -9.56 40.60 o 5 18 0 330.63 421.34 67.81 o 1 19 0 456.69 565.63 76.95 o 2 19 0 81.15 40.46 47.14 o 3 19 0 94.47 174.65 55.88 o -13 1 1 223.00 157.60 54.29 o -12 1 1 8.75 -13.91 37.77 o -11 1 1 144.85 143.84 46.47 o -10 1 1 218.87 179.81 35.67 o -9 1 1 6.91 -8.18 16.36 o -8 1 1 63.31 63.08 22.09 o -7 1 1 1824.67 2089.51 117.14 o -6 1 1 0.36 -6.26 12.52 o -5 1 1 122.05 107.25 16.23 o -4 1 1 44.95 88.77 56.29 o -3 1 1 6580.53 7072.84 87.30 o -2 1 1 8712.86 9344.85 278.57 o 1 1 1 635.61 727.80 15.04 o 2 1 1 24410.95 24329.63 342.55 o 3 1 1 9370.01 8726.11 129.20 o 4 1 1 14295.88 14143.83 282.57 o 5 1 1 26.65 97.17 17.15 o 6 1 1 2212.11 2351.73 62.34 o 7 1 1 47.21 22.70 17.64 o 8 1 1 13.24 22.19 34.20 o 9 1 1 106.92 97.95 26.90 o 10 1 1 251.95 347.92 39.87 o 11 1 1 298.89 274.43 54.97 o 12 1 1 21.04 10.72 57.96 o 13 1 1 0.14 -20.71 41.42 o -13 2 1 131.67 81.18 76.47 o -12 2 1 421.08 556.33 66.70 o -11 2 1 2.43 -24.14 48.29 o -10 2 1 110.42 61.35 30.15 o -9 2 1 663.38 647.25 35.41 o -8 2 1 219.66 247.27 36.97 o -7 2 1 347.66 280.68 56.01 o -6 2 1 4059.40 4275.91 87.59 o -5 2 1 9719.11 10522.81 132.74 o -4 2 1 437.33 298.61 22.02 o -3 2 1 12798.62 11644.97 161.73 o 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44.18 o 5 3 1 5041.97 5543.97 133.01 o 6 3 1 3456.05 3695.70 84.22 o 7 3 1 313.41 343.00 33.60 o 8 3 1 522.33 467.31 47.49 o 9 3 1 35.34 21.34 23.37 o 10 3 1 109.59 118.97 28.25 o 11 3 1 382.32 312.53 48.44 o 12 3 1 9.10 21.71 55.67 o 13 3 1 46.44 -28.32 56.64 o -13 4 1 35.17 26.89 45.05 o -12 4 1 266.04 262.81 77.24 o -11 4 1 12.05 -27.07 54.13 o -10 4 1 1288.51 1119.61 103.89 o -9 4 1 2412.09 2533.55 87.45 o -8 4 1 16.82 10.62 18.53 o -7 4 1 1264.36 1267.68 42.01 o -6 4 1 4348.27 4792.20 82.53 o -5 4 1 3198.12 3058.39 66.63 o -4 4 1 1647.60 1705.53 39.74 o -3 4 1 528.65 515.93 17.41 o -2 4 1 414.62 372.62 14.22 o -1 4 1 2981.26 3344.34 43.80 o 0 4 1 1828.28 1939.14 30.13 o 1 4 1 62977.21 60201.08 555.59 o 2 4 1 25278.99 26136.65 213.32 o 3 4 1 1036.61 941.89 28.43 o 4 4 1 3.76 24.33 11.99 o 5 4 1 590.82 528.27 31.86 o 6 4 1 40.53 45.16 19.92 o 7 4 1 4.41 -1.61 20.26 o 8 4 1 1.49 -8.80 17.59 o 9 4 1 1438.32 1557.32 68.52 o 10 4 1 203.16 189.59 46.10 o 11 4 1 87.64 -11.28 36.11 o 12 4 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6 1 2771.64 2916.11 53.06 o -4 6 1 2559.43 2593.89 47.33 o -3 6 1 6567.23 6733.38 84.35 o -2 6 1 1373.96 1230.35 23.76 o -1 6 1 1213.50 1337.57 29.21 o 0 6 1 1092.37 1095.02 21.21 o 1 6 1 2794.99 2836.14 37.40 o 2 6 1 22714.30 23590.25 210.73 o 3 6 1 3987.76 4277.96 54.00 o 4 6 1 1221.04 1331.64 33.12 o 5 6 1 643.00 592.40 29.62 o 6 6 1 187.12 159.77 29.75 o 7 6 1 207.06 248.59 36.78 o 8 6 1 66.05 61.38 23.96 o 9 6 1 2214.41 2205.55 67.41 o 10 6 1 461.41 391.32 82.42 o 11 6 1 1.67 -15.10 30.20 o 12 6 1 329.02 274.36 86.00 o -12 7 1 37.30 -31.10 62.21 o -11 7 1 82.35 3.70 36.09 o -10 7 1 307.82 249.11 95.88 o -9 7 1 2799.17 2867.73 100.03 o -8 7 1 1714.99 1464.08 66.88 o -7 7 1 520.24 475.72 30.49 o -6 7 1 1386.26 1318.47 38.17 o -5 7 1 3.57 -3.85 11.72 o -4 7 1 8647.06 9193.73 111.69 o -3 7 1 502.66 365.11 21.04 o -2 7 1 269.12 179.59 15.83 o -1 7 1 17.55 26.77 7.84 o 0 7 1 53.64 80.91 9.52 o 1 7 1 35.80 79.31 9.96 o 2 7 1 4075.26 4050.48 51.64 o 3 7 1 4833.33 5331.00 64.41 o 4 7 1 2843.50 2761.12 50.62 o 5 7 1 832.07 878.36 36.80 o 6 7 1 955.06 953.11 33.22 o 7 7 1 282.93 265.52 31.39 o 8 7 1 2142.09 2065.93 63.33 o 9 7 1 954.85 846.34 55.58 o 10 7 1 632.79 566.64 63.91 o 11 7 1 250.03 248.69 78.42 o 12 7 1 11.30 -15.71 31.42 o -12 8 1 617.59 624.43 110.70 o -11 8 1 19.40 14.44 36.85 o -10 8 1 3054.01 3250.52 180.43 o -9 8 1 284.19 251.69 52.35 o -8 8 1 223.01 193.22 26.17 o -7 8 1 1187.40 1125.01 39.24 o -6 8 1 293.62 279.63 33.06 o -5 8 1 6290.37 6625.53 106.39 o -4 8 1 2536.29 2692.71 52.06 o -3 8 1 4788.05 5135.02 74.79 o -2 8 1 5194.51 5576.80 65.53 o -1 8 1 871.39 804.03 20.96 o 0 8 1 1427.06 2027.93 37.69 o 1 8 1 5729.01 6503.37 77.96 o 2 8 1 3193.75 2870.84 43.09 o 3 8 1 2705.41 2796.51 44.22 o 4 8 1 298.60 332.60 25.94 o 5 8 1 902.01 942.22 31.78 o 6 8 1 85.00 61.36 17.16 o 7 8 1 2604.50 2696.03 69.12 o 8 8 1 20.01 -9.33 20.91 o 9 8 1 1077.85 1182.38 53.98 o 10 8 1 875.17 862.58 68.10 o 11 8 1 138.16 129.76 49.72 o 12 8 1 223.94 132.01 45.08 o -12 9 1 1.99 -28.25 56.50 o -11 9 1 923.99 1030.50 84.40 o -10 9 1 1173.43 1119.28 142.43 o -9 9 1 1892.55 1665.40 124.17 o -8 9 1 3113.04 3261.54 83.12 o -7 9 1 592.03 621.81 33.36 o -6 9 1 304.13 333.24 34.15 o -5 9 1 747.62 805.71 31.53 o -4 9 1 4548.44 4480.40 85.28 o -3 9 1 3142.56 3641.74 73.54 o -2 9 1 392.03 447.50 19.01 o -1 9 1 2041.10 1879.66 34.03 o 0 9 1 195.41 176.35 16.40 o 1 9 1 1909.07 1699.75 37.28 o 2 9 1 29.01 30.84 11.26 o 3 9 1 12825.56 12928.32 146.41 o 4 9 1 2441.05 2335.16 69.31 o 5 9 1 2087.76 2066.86 48.12 o 6 9 1 1030.34 1072.87 46.05 o 7 9 1 627.80 550.00 44.60 o 8 9 1 2407.59 2405.83 72.58 o 9 9 1 457.24 465.60 57.29 o 10 9 1 1318.03 1353.96 78.12 o 11 9 1 413.89 406.24 63.76 o -11 10 1 193.84 107.30 80.26 o -10 10 1 473.94 544.14 63.40 o -9 10 1 728.70 890.03 74.86 o -8 10 1 2157.16 2238.03 121.42 o -7 10 1 1384.62 1241.09 51.52 o -6 10 1 764.88 721.15 33.70 o -5 10 1 3261.15 3386.29 77.53 o -4 10 1 2391.81 2528.02 56.86 o -3 10 1 5807.10 5635.15 81.28 o -2 10 1 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