#------------------------------------------------------------------------------ #$Date: 2019-07-10 07:35:33 +0300 (Wed, 10 Jul 2019) $ #$Revision: 216920 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/17/2021726.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_2021726 _cell_angle_alpha 90.000 _cell_angle_beta 120.910 _cell_angle_gamma 90.000 _cell_length_a 21.2630 _cell_length_b 12.3660 _cell_length_c 19.6080 _exptl_crystal_F_000 2048.00 _reflns_d_resolution_high 0.7966 _cod_data_source_file yf3180sf180611a_sqsup3.hkl _cod_data_source_block sf180611a_sq _shelx_title ' sf180611a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 413.16 _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 26427.90 24827.98 478.27 o 6 0 0 158307.75 145440.39 3498.19 o 8 0 0 170704.05 151551.48 2845.21 o 10 0 0 494.79 277.20 31.23 o 12 0 0 8075.08 7749.90 247.92 o 14 0 0 14819.48 14028.88 394.33 o 16 0 0 64.06 67.35 32.21 o 18 0 0 2093.91 2038.01 114.20 o 20 0 0 3961.44 4192.17 155.19 o 22 0 0 1608.63 1642.70 79.06 o 3 1 0 37188.56 35027.19 499.16 o 5 1 0 392.99 250.25 77.60 o 7 1 0 7108.80 5911.57 187.89 o 9 1 0 83.91 65.08 15.00 o 11 1 0 1693.11 1532.82 130.30 o 13 1 0 2508.18 2937.22 97.61 o 15 1 0 449.79 480.71 31.73 o 17 1 0 1726.07 1726.24 253.29 o 19 1 0 487.87 519.78 37.94 o 21 1 0 151.26 139.82 27.20 o 0 2 0 13529.84 13707.75 312.34 o 2 2 0 45.38 93.83 12.75 o 4 2 0 9295.25 9506.92 184.80 o 6 2 0 26085.13 22447.19 391.54 o 8 2 0 18968.32 15949.20 291.66 o 10 2 0 402.39 381.15 22.09 o 12 2 0 8687.66 8525.76 254.75 o 14 2 0 21928.75 21610.87 579.78 o 16 2 0 1729.23 1773.35 58.32 o 18 2 0 5239.08 5286.35 148.36 o 20 2 0 2203.07 2417.38 76.19 o 22 2 0 1314.07 1639.46 57.78 o 1 3 0 26149.98 28807.05 510.96 o 3 3 0 30448.73 28706.98 625.17 o 5 3 0 6049.03 5145.41 186.91 o 7 3 0 37249.42 33336.93 629.91 o 9 3 0 449.42 335.33 50.76 o 11 3 0 19.58 28.85 16.21 o 13 3 0 15439.11 15104.68 619.80 o 15 3 0 6077.75 5537.02 578.80 o 17 3 0 301.58 238.71 45.39 o 19 3 0 1377.34 1054.46 72.23 o 21 3 0 894.76 899.35 43.82 o 0 4 0 24598.28 26577.07 558.30 o 2 4 0 1640.99 1664.02 116.15 o 4 4 0 435.64 442.79 26.68 o 6 4 0 310.01 331.07 49.29 o 8 4 0 1074.18 1033.30 92.24 o 10 4 0 27.06 29.26 15.95 o 12 4 0 2347.49 2250.56 72.75 o 14 4 0 5471.37 5370.21 141.82 o 16 4 0 1056.52 1018.48 78.57 o 18 4 0 445.06 345.79 31.26 o 20 4 0 33.67 42.60 24.32 o 22 4 0 11.90 31.65 25.13 o 1 5 0 81383.98 86348.16 1123.70 o 3 5 0 192.66 70.69 17.09 o 5 5 0 57.57 145.88 16.90 o 7 5 0 51282.43 46542.44 1993.60 o 9 5 0 14430.69 14700.42 280.83 o 11 5 0 549.77 507.67 30.71 o 13 5 0 6130.41 6035.73 137.17 o 15 5 0 2781.35 3003.57 96.86 o 17 5 0 241.01 236.32 77.11 o 19 5 0 3728.70 3877.51 105.01 o 21 5 0 1946.40 1910.80 66.86 o 0 6 0 2733.46 5636.73 177.64 o 2 6 0 2486.27 2132.74 78.08 o 4 6 0 5655.98 6393.63 237.18 o 6 6 0 949.00 1078.83 42.64 o 8 6 0 2095.46 1794.65 126.89 o 10 6 0 4617.63 4697.98 251.33 o 12 6 0 55.40 55.64 17.51 o 14 6 0 200.10 186.79 21.67 o 16 6 0 21.75 23.88 23.11 o 18 6 0 395.44 441.63 32.04 o 20 6 0 880.67 920.43 44.86 o 1 7 0 36073.36 33265.24 518.30 o 3 7 0 5292.49 4921.06 241.09 o 5 7 0 10293.79 10103.32 200.81 o 7 7 0 24066.63 23365.20 391.31 o 9 7 0 3386.28 3090.43 142.02 o 11 7 0 3597.44 3498.33 90.82 o 13 7 0 4777.40 5024.49 276.71 o 15 7 0 1856.19 1783.01 65.15 o 17 7 0 283.44 221.60 26.57 o 19 7 0 829.89 1005.51 49.68 o 0 8 0 11971.41 14484.69 376.76 o 2 8 0 2613.39 2979.36 79.77 o 4 8 0 1549.57 1742.51 58.07 o 6 8 0 6556.39 7034.14 152.55 o 8 8 0 880.68 741.99 73.20 o 10 8 0 390.72 381.02 28.14 o 12 8 0 93.43 73.15 21.96 o 14 8 0 114.11 167.68 23.74 o 16 8 0 276.46 183.57 40.51 o 18 8 0 2139.88 2313.40 142.99 o 1 9 0 6408.47 6730.69 143.89 o 3 9 0 974.62 943.83 38.99 o 5 9 0 542.83 656.34 33.48 o 7 9 0 2223.19 2149.18 126.89 o 9 9 0 2786.62 2723.06 142.99 o 11 9 0 194.17 277.67 27.37 o 13 9 0 691.02 703.45 42.64 o 15 9 0 512.53 592.82 78.57 o 17 9 0 28.51 53.96 30.26 o 0 10 0 46.42 97.61 26.35 o 2 10 0 33.21 63.25 20.67 o 4 10 0 774.57 696.59 34.22 o 6 10 0 3100.78 2996.08 199.60 o 8 10 0 5190.29 5054.82 235.72 o 10 10 0 56.30 71.68 20.84 o 12 10 0 2000.65 1989.98 70.05 o 14 10 0 4170.08 4369.98 103.49 o 16 10 0 1033.69 1036.16 48.36 o 1 11 0 641.72 612.77 63.44 o 3 11 0 5645.76 6057.86 253.78 o 5 11 0 1474.79 1566.18 54.20 o 7 11 0 141.49 115.97 22.36 o 9 11 0 649.87 574.09 66.86 o 11 11 0 1510.54 1518.40 87.36 o 13 11 0 1831.36 1636.21 68.98 o 15 11 0 142.98 157.89 32.35 o 0 12 0 22202.31 22140.89 487.05 o 2 12 0 7534.12 6496.41 409.46 o 4 12 0 4819.98 5073.20 204.00 o 6 12 0 11822.79 11674.91 214.81 o 8 12 0 5900.55 5829.39 203.51 o 10 12 0 598.45 527.82 40.99 o 12 12 0 9432.05 10007.35 423.12 o 14 12 0 5270.18 5234.38 101.99 o 1 13 0 51.01 147.48 28.27 o 3 13 0 1124.15 1200.76 57.48 o 5 13 0 256.47 239.87 27.33 o 7 13 0 9.71 17.03 25.24 o 9 13 0 435.69 447.73 34.24 o 11 13 0 1.19 18.29 26.12 o 0 14 0 10951.20 10869.38 268.42 o 2 14 0 3476.35 3620.51 142.99 o 4 14 0 930.21 893.27 46.43 o 6 14 0 1362.41 1371.72 71.74 o 8 14 0 587.07 516.53 34.43 o 1 15 0 3872.92 3834.40 133.23 o 3 15 0 13.43 5.09 19.23 o 5 15 0 3564.31 3301.40 98.94 o -23 1 1 1401.76 1338.82 49.90 o -21 1 1 268.78 290.19 26.92 o -19 1 1 1951.33 1911.97 69.36 o -17 1 1 12147.84 12105.46 243.38 o -15 1 1 51.86 27.42 24.89 o -13 1 1 487.52 802.68 47.83 o -11 1 1 2358.00 2132.46 81.01 o -9 1 1 98350.25 88377.52 1583.65 o -7 1 1 1.41 23.20 14.26 o -5 1 1 260.29 246.55 19.52 o -3 1 1 58896.55 59537.20 3239.54 o 1 1 1 2333.10 1743.41 56.97 o 5 1 1 19228.03 17632.93 1090.26 o 7 1 1 77.91 52.77 15.24 o 9 1 1 46309.78 43064.09 803.30 o 11 1 1 15565.35 14894.60 275.98 o 13 1 1 10900.68 11096.74 216.70 o 15 1 1 5773.34 5769.95 143.86 o 17 1 1 21427.82 20980.97 360.07 o 19 1 1 389.00 350.91 31.75 o 21 1 1 23.87 10.13 25.01 o -22 2 1 197.26 227.99 31.72 o -20 2 1 20.41 1.90 20.28 o -18 2 1 4746.05 4727.81 116.04 o -16 2 1 185.00 120.75 21.26 o -14 2 1 52.78 37.75 16.21 o -12 2 1 5147.78 5413.56 244.01 o -10 2 1 28708.16 26637.16 997.53 o -8 2 1 4391.86 4041.62 101.11 o -6 2 1 17896.80 15724.80 331.37 o -4 2 1 53844.30 49576.05 1272.29 o -2 2 1 40386.46 40708.89 558.31 o 0 2 1 9677.28 9224.89 479.24 o 2 2 1 1495.74 1546.65 49.01 o 4 2 1 61335.97 50862.66 3117.04 o 6 2 1 6.52 15.15 14.44 o 8 2 1 176.32 186.27 29.28 o 10 2 1 7228.69 6215.23 304.53 o 12 2 1 1546.54 1192.76 53.63 o 14 2 1 21.50 24.86 18.28 o 16 2 1 7605.52 7619.56 160.50 o 18 2 1 1122.04 1085.11 49.46 o 20 2 1 112.44 104.52 35.63 o 22 2 1 4.43 21.55 25.87 o -23 3 1 939.66 910.57 40.02 o -21 3 1 3.13 0.60 23.05 o -19 3 1 1246.70 1292.10 59.32 o -17 3 1 13370.50 12768.02 1242.03 o -15 3 1 3732.71 3954.16 218.64 o -13 3 1 5342.39 4800.81 254.26 o -11 3 1 18745.74 18094.34 869.18 o -9 3 1 13724.87 12639.47 403.11 o -7 3 1 5631.93 5796.01 176.18 o -5 3 1 46.05 29.30 14.31 o -3 3 1 14975.18 13683.99 251.76 o -1 3 1 3956.55 5587.46 438.74 o 1 3 1 10152.66 12646.31 480.71 o 3 3 1 3102.24 3425.94 95.40 o 5 3 1 17459.22 15321.61 276.40 o 7 3 1 3363.16 3405.04 89.53 o 9 3 1 3466.11 2819.05 83.95 o 11 3 1 648.92 596.95 33.54 o 13 3 1 2294.49 2063.70 76.90 o 15 3 1 42.86 44.21 20.84 o 17 3 1 2211.25 2051.58 218.64 o 19 3 1 2370.45 2728.90 81.99 o 21 3 1 341.99 360.28 33.04 o -22 4 1 1448.51 1425.68 124.45 o -20 4 1 31.29 7.92 28.34 o -18 4 1 9201.16 9365.06 364.56 o -16 4 1 15130.19 14097.52 302.97 o -14 4 1 3322.14 3420.74 128.84 o -12 4 1 3464.64 3339.42 131.28 o -10 4 1 47157.77 44401.32 674.84 o -8 4 1 5315.68 4206.67 100.76 o -6 4 1 18161.65 17403.97 3066.28 o -4 4 1 7967.95 8008.94 161.46 o -2 4 1 35936.70 34179.55 1618.79 o 0 4 1 7750.42 7518.49 155.82 o 2 4 1 708.07 978.40 38.30 o 4 4 1 8944.18 7602.75 259.63 o 6 4 1 7272.42 6014.39 219.61 o 8 4 1 768.24 684.91 29.58 o 10 4 1 1027.98 747.97 64.91 o 12 4 1 823.91 534.89 55.15 o 14 4 1 1992.45 2020.17 73.61 o 16 4 1 8100.74 8711.89 399.70 o 18 4 1 1312.99 1377.06 58.36 o 20 4 1 791.84 856.25 46.97 o -21 5 1 68.38 70.28 37.09 o -19 5 1 107.79 183.14 33.13 o -17 5 1 4258.78 4451.72 118.66 o -15 5 1 17.02 12.77 21.47 o -13 5 1 969.27 835.19 64.91 o -11 5 1 5488.59 5180.37 118.66 o -9 5 1 762.37 852.78 40.65 o -7 5 1 124.90 118.06 20.50 o -5 5 1 39.83 75.17 14.73 o -3 5 1 35.52 39.67 17.08 o -1 5 1 32771.84 32027.59 512.38 o 1 5 1 285.08 278.61 21.04 o 3 5 1 3201.32 2820.17 106.39 o 5 5 1 766.19 692.07 35.71 o 7 5 1 6759.89 6390.20 148.38 o 9 5 1 1368.97 1249.57 48.48 o 11 5 1 402.45 388.47 26.68 o 13 5 1 5.63 4.31 18.28 o 15 5 1 66.73 44.25 19.86 o 17 5 1 161.06 121.05 23.11 o 19 5 1 176.21 145.03 25.82 o 21 5 1 33.53 14.62 28.60 o -20 6 1 1583.14 1464.19 78.57 o -18 6 1 3015.93 3379.71 96.26 o -16 6 1 6601.05 6673.65 143.20 o -14 6 1 583.24 510.38 34.60 o -12 6 1 1199.25 1262.18 61.00 o -10 6 1 27001.82 25331.57 599.30 o -8 6 1 22138.62 18956.91 1038.04 o -6 6 1 826.77 574.86 27.95 o -4 6 1 5932.19 5391.30 399.21 o -2 6 1 53723.24 55383.02 865.88 o 0 6 1 51.34 338.90 24.15 o 2 6 1 43970.87 46647.76 1661.25 o 4 6 1 41582.77 41452.20 1999.94 o 6 6 1 13156.80 12190.81 249.44 o 8 6 1 16828.29 16593.67 520.24 o 10 6 1 36128.46 34803.72 1135.64 o 12 6 1 12741.82 12090.80 241.54 o 14 6 1 715.26 773.74 35.64 o 16 6 1 10675.00 11246.99 216.91 o 18 6 1 3713.00 4281.64 104.72 o 20 6 1 2297.59 2400.05 77.62 o -19 7 1 157.00 164.83 24.82 o -17 7 1 1373.05 1365.13 51.02 o -15 7 1 22.01 27.35 20.28 o -13 7 1 295.13 257.58 24.13 o -11 7 1 2332.68 2313.65 79.03 o -9 7 1 3439.27 3409.33 99.91 o -7 7 1 1291.90 1361.49 67.84 o -5 7 1 71.78 40.28 17.51 o -3 7 1 3690.91 3364.01 88.96 o -1 7 1 221.79 813.78 34.18 o 1 7 1 668.97 752.19 30.24 o 3 7 1 2782.46 2825.58 97.61 o 5 7 1 231.06 190.06 29.28 o 7 7 1 5698.57 5356.51 137.41 o 9 7 1 362.90 316.60 24.85 o 11 7 1 627.97 542.36 33.63 o 13 7 1 1.80 8.46 24.04 o 15 7 1 3576.93 3473.36 93.05 o 17 7 1 10.51 17.08 21.40 o 19 7 1 2.40 13.50 28.32 o -20 8 1 320.25 376.90 34.12 o -18 8 1 936.36 1140.25 74.67 o -16 8 1 1822.23 1816.39 72.75 o -14 8 1 545.66 600.76 32.42 o -12 8 1 1721.93 1755.08 51.42 o -10 8 1 3009.14 2814.10 89.72 o -8 8 1 2685.54 2440.80 82.97 o -6 8 1 107.32 66.14 16.81 o -4 8 1 2093.23 1618.18 152.75 o -2 8 1 961.24 803.68 44.41 o 0 8 1 2445.31 2616.47 79.48 o 2 8 1 1965.30 1950.14 149.82 o 4 8 1 7402.39 7071.94 189.91 o 6 8 1 2386.49 2207.77 201.07 o 8 8 1 245.76 271.13 25.33 o 10 8 1 10523.20 9877.07 560.75 o 12 8 1 4048.39 4236.75 130.75 o 14 8 1 83.15 75.68 20.87 o 16 8 1 2013.95 2072.30 66.27 o 18 8 1 3075.08 3486.20 89.02 o -19 9 1 538.36 582.38 37.57 o -17 9 1 1171.69 1251.60 49.87 o -15 9 1 2139.34 2402.55 122.98 o -13 9 1 159.13 121.48 25.42 o -11 9 1 4690.20 4405.31 97.46 o -9 9 1 7620.50 7996.84 222.54 o -7 9 1 1389.35 1499.38 59.05 o -5 9 1 7141.88 7727.88 158.14 o -3 9 1 19401.97 20415.08 1424.07 o -1 9 1 10269.78 10798.30 201.23 o 1 9 1 242.79 480.04 26.74 o 3 9 1 9410.16 10295.13 222.63 o 5 9 1 1878.39 1904.04 63.70 o 7 9 1 178.38 180.86 21.04 o 9 9 1 1863.55 1608.37 193.26 o 11 9 1 944.19 981.50 50.18 o 13 9 1 692.75 705.81 51.24 o 15 9 1 451.55 593.77 36.34 o 17 9 1 1686.79 1701.08 83.45 o -18 10 1 162.56 177.68 28.27 o -16 10 1 42.00 36.11 22.09 o -14 10 1 6.11 28.60 20.35 o -12 10 1 16.90 17.19 19.66 o -10 10 1 399.02 407.06 67.84 o -8 10 1 49.31 26.84 19.32 o -6 10 1 142.38 151.96 22.74 o -4 10 1 45.46 71.63 18.90 o -2 10 1 3191.90 2945.03 75.83 o 0 10 1 812.68 662.74 32.42 o 2 10 1 11.73 34.92 18.48 o 4 10 1 482.60 521.99 33.34 o 6 10 1 1513.25 1609.91 61.24 o 8 10 1 573.65 609.34 41.97 o 10 10 1 17.00 3.54 19.59 o 12 10 1 39.00 28.98 20.14 o 14 10 1 1450.46 1431.62 56.54 o 16 10 1 2.96 -26.23 27.82 o -15 11 1 5122.82 4925.42 831.11 o -13 11 1 1375.84 1400.46 65.88 o -11 11 1 6637.24 7130.12 147.58 o -9 11 1 4807.85 4774.64 118.84 o -7 11 1 779.46 889.24 41.41 o -5 11 1 3355.42 3141.75 93.29 o -3 11 1 4290.25 4553.35 211.80 o -1 11 1 5624.07 5922.72 158.47 o 1 11 1 653.43 694.54 63.44 o 3 11 1 6708.57 6626.36 160.34 o 5 11 1 10188.23 10054.36 207.57 o 7 11 1 3306.99 3400.56 110.78 o 9 11 1 3113.07 3088.41 91.93 o 11 11 1 5992.32 6210.20 136.25 o 13 11 1 1906.31 1991.96 106.39 o 15 11 1 368.37 438.04 34.43 o -14 12 1 898.71 887.77 71.74 o -12 12 1 2770.02 2786.37 120.54 o -10 12 1 1065.57 926.45 144.46 o -8 12 1 0.61 -2.88 26.01 o -6 12 1 2178.32 1996.33 64.46 o -4 12 1 775.16 880.73 52.22 o -2 12 1 274.82 335.72 27.95 o 0 12 1 1.46 46.33 20.57 o 2 12 1 1.27 34.47 20.84 o 4 12 1 77.83 66.20 23.89 o 6 12 1 398.78 551.24 33.04 o 8 12 1 96.05 67.84 22.78 o 10 12 1 12.64 26.84 20.71 o 12 12 1 35.81 26.84 22.09 o -13 13 1 2.25 -15.28 26.69 o -11 13 1 49.41 38.93 21.34 o -9 13 1 5508.49 5854.56 499.25 o -7 13 1 472.64 472.81 31.65 o -5 13 1 2416.33 2253.04 113.71 o -3 13 1 4319.42 4278.39 117.61 o -1 13 1 2407.79 2624.17 78.29 o 1 13 1 1087.53 885.09 97.12 o 3 13 1 12109.76 11842.04 336.25 o 5 13 1 4447.72 4327.37 203.51 o 7 13 1 9.34 38.31 24.59 o 9 13 1 460.03 454.51 38.63 o 11 13 1 5232.27 5176.64 82.96 o -10 14 1 138.31 57.10 27.61 o -8 14 1 3555.14 3101.61 267.44 o -6 14 1 89.66 105.02 26.40 o -4 14 1 1104.96 1111.31 63.44 o -2 14 1 1299.91 1119.18 46.55 o 0 14 1 1279.24 1104.02 50.27 o 2 14 1 2327.42 2367.90 70.28 o 4 14 1 1399.77 1360.10 102.00 o 6 14 1 4.91 6.33 26.58 o 8 14 1 301.11 373.69 32.65 o -5 15 1 367.06 406.07 34.60 o -3 15 1 837.33 934.98 38.89 o -1 15 1 478.23 524.19 37.58 o 1 15 1 620.16 709.53 38.26 o 3 15 1 404.52 351.94 31.55 o 5 15 1 987.40 769.93 39.96 o -22 0 2 1213.48 1359.65 80.04 o -20 0 2 3941.30 4174.60 202.04 o -18 0 2 5827.97 5687.49 222.54 o -16 0 2 1204.39 1301.08 85.89 o -14 0 2 9503.93 8751.33 273.30 o -12 0 2 6257.18 5980.30 206.92 o -10 0 2 17369.41 16747.20 376.76 o -8 0 2 15211.88 12346.15 304.53 o -4 0 2 36558.43 36526.03 625.65 o 2 0 2 894.40 578.80 33.19 o 4 0 2 37039.88 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