#------------------------------------------------------------------------------ #$Date: 2016-07-15 03:57:01 +0300 (Fri, 15 Jul 2016) $ #$Revision: 184463 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/05/2020554.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_2020554 _cell_angle_alpha 90.000 _cell_angle_beta 92.774 _cell_angle_gamma 90.000 _cell_length_a 17.7560 _cell_length_b 10.3640 _cell_length_c 15.2316 _exptl_crystal_F_000 1168.00 _reflns_d_resolution_high 0.7695 _cod_data_source_file yf3108VIIsup3.hkl _cod_data_source_block VII _shelx_title ' 70cg' _shelx_refln_list_code 4 _shelx_f_calc_maximum 261.02 _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 6 0 0 50475.75 42367.25 1052.78 o 8 0 0 495.05 458.00 25.48 o 10 0 0 3.84 -12.28 22.63 o 12 0 0 105.20 114.73 35.09 o 14 0 0 12.87 -35.74 35.74 o 16 0 0 116.03 26.82 56.46 o 18 0 0 232.55 141.79 38.13 o 20 0 0 1.94 28.93 86.01 o 22 0 0 409.12 530.82 90.83 o 3 1 0 445.54 404.10 26.14 o 5 1 0 16102.70 15118.53 242.85 o 7 1 0 1534.69 1544.42 23.81 o 9 1 0 1488.51 1497.84 22.90 o 11 1 0 245.10 255.38 21.29 o 13 1 0 180.69 197.16 33.65 o 15 1 0 416.16 444.28 39.11 o 17 1 0 595.60 550.43 34.40 o 19 1 0 393.58 398.72 31.46 o 21 1 0 391.23 384.58 31.08 o 0 2 0 1298.33 1127.25 329.29 o 2 2 0 12287.47 10855.34 251.05 o 4 2 0 1973.84 2147.04 34.78 o 6 2 0 846.30 841.95 26.83 o 8 2 0 260.25 324.80 20.49 o 10 2 0 2358.66 2527.15 38.17 o 12 2 0 22.24 54.40 30.87 o 14 2 0 428.30 454.57 33.19 o 16 2 0 560.08 594.38 33.13 o 18 2 0 3.75 -29.53 31.07 o 20 2 0 69.67 37.08 28.37 o 22 2 0 99.04 84.61 72.94 o 1 3 0 863.70 1005.65 55.95 o 3 3 0 21.68 5.51 21.37 o 5 3 0 0.09 -45.64 52.87 o 7 3 0 2359.15 2540.09 37.13 o 9 3 0 358.88 367.50 22.90 o 11 3 0 14.57 9.55 24.98 o 13 3 0 13.94 11.47 32.26 o 15 3 0 3.05 8.09 47.79 o 17 3 0 12.29 -25.62 29.34 o 19 3 0 6.88 -31.33 31.33 o 21 3 0 92.21 51.62 39.61 o 0 4 0 2038.46 2047.73 66.01 o 2 4 0 4958.30 4649.47 71.02 o 4 4 0 2.25 -18.33 18.33 o 6 4 0 807.12 861.26 19.03 o 8 4 0 401.18 413.79 17.43 o 10 4 0 1132.53 1145.94 32.15 o 12 4 0 1869.44 1927.46 42.65 o 14 4 0 0.22 -29.57 34.17 o 16 4 0 21.20 -28.20 28.72 o 18 4 0 45.37 12.18 42.09 o 20 4 0 241.90 253.45 41.81 o 22 4 0 24.08 161.12 71.45 o 1 5 0 1473.30 1361.73 39.62 o 3 5 0 9.06 -4.88 21.93 o 5 5 0 13.45 -18.95 18.95 o 7 5 0 39.59 37.92 16.47 o 9 5 0 622.09 685.76 20.73 o 11 5 0 453.52 432.45 27.21 o 13 5 0 845.89 812.12 34.14 o 15 5 0 23.75 71.63 27.31 o 17 5 0 290.80 255.43 27.71 o 19 5 0 316.97 331.40 29.86 o 21 5 0 11.15 18.13 45.44 o 0 6 0 31.54 34.91 39.14 o 2 6 0 244.00 245.64 25.57 o 4 6 0 16.09 18.70 32.60 o 6 6 0 157.16 202.71 50.62 o 8 6 0 41.46 9.72 18.13 o 10 6 0 82.29 63.63 19.86 o 12 6 0 4.15 -18.86 21.38 o 14 6 0 24.69 -10.46 29.95 o 16 6 0 401.02 399.07 26.24 o 18 6 0 179.99 272.59 43.88 o 20 6 0 73.07 226.30 51.91 o 1 7 0 11.32 28.59 37.24 o 3 7 0 1524.01 1662.16 39.85 o 5 7 0 0.41 -16.40 27.20 o 7 7 0 223.86 222.01 25.69 o 9 7 0 860.06 961.87 26.24 o 11 7 0 62.61 71.56 17.11 o 13 7 0 139.17 111.01 21.32 o 15 7 0 141.61 284.80 49.78 o 17 7 0 15.12 36.40 39.60 o 19 7 0 2.02 -5.28 173.18 o 0 8 0 8549.65 8615.68 184.71 o 2 8 0 4163.36 4139.00 66.88 o 4 8 0 1431.15 1478.78 40.80 o 6 8 0 7550.31 7254.48 99.66 o 8 8 0 455.07 417.42 26.52 o 10 8 0 1395.59 1387.81 29.63 o 12 8 0 93.79 114.20 26.66 o 14 8 0 72.04 53.62 42.57 o 16 8 0 12.81 50.66 35.11 o 18 8 0 49.49 43.84 124.52 o 1 9 0 4931.12 4957.94 76.39 o 3 9 0 1282.85 1283.10 37.74 o 5 9 0 4348.99 4359.83 69.22 o 7 9 0 10.80 -30.96 32.67 o 9 9 0 484.11 496.95 24.53 o 11 9 0 1.98 -13.09 22.47 o 13 9 0 31.89 -41.87 50.44 o 15 9 0 388.65 460.85 86.64 o 17 9 0 353.20 241.99 75.91 o 0 10 0 0.97 13.49 34.90 o 2 10 0 156.12 210.44 40.38 o 4 10 0 27.23 37.95 33.19 o 6 10 0 546.93 540.18 28.89 o 8 10 0 1011.01 1026.30 30.47 o 10 10 0 392.19 387.30 33.53 o 12 10 0 28.52 -4.61 19.21 o 14 10 0 66.08 43.71 54.83 o 1 11 0 1.50 -8.02 23.69 o 3 11 0 60.68 61.62 29.36 o 5 11 0 94.80 68.24 26.56 o 7 11 0 27.00 -24.59 24.59 o 9 11 0 93.96 99.89 19.83 o 11 11 0 118.15 101.79 28.93 o 13 11 0 155.04 41.95 73.54 o 0 12 0 848.43 1007.62 50.06 o 2 12 0 60.21 34.83 23.53 o 4 12 0 86.27 64.69 26.70 o 6 12 0 58.97 68.57 42.66 o 8 12 0 74.18 -9.42 46.89 o 10 12 0 182.46 233.58 63.69 o 1 13 0 0.84 -3.72 29.19 o 3 13 0 45.35 3.29 33.39 o 5 13 0 1.95 78.75 36.04 o -23 1 1 87.36 268.36 57.11 o -21 1 1 133.98 154.76 62.83 o -19 1 1 396.86 467.51 55.94 o -17 1 1 170.15 198.68 42.48 o -15 1 1 22.00 36.54 27.61 o -13 1 1 94.73 165.29 22.87 o -11 1 1 790.53 912.86 24.42 o -9 1 1 3111.99 3130.77 44.12 o -7 1 1 0.08 -23.45 23.45 o -5 1 1 4526.08 4686.21 57.98 o -3 1 1 8792.29 8083.92 237.50 o 3 1 1 1894.40 1809.07 59.51 o 5 1 1 2344.93 2313.30 44.43 o 7 1 1 6756.40 7161.26 90.88 o 9 1 1 65.93 30.27 18.43 o 11 1 1 18.10 23.00 18.76 o 13 1 1 18.41 -10.31 28.93 o 15 1 1 38.52 -39.09 39.86 o 17 1 1 739.01 792.47 32.99 o 19 1 1 171.35 141.22 27.78 o 21 1 1 12.89 -6.59 25.10 o -22 2 1 241.68 320.72 36.01 o -20 2 1 160.64 201.12 65.30 o -18 2 1 749.67 637.57 31.70 o -16 2 1 286.46 255.33 30.71 o -14 2 1 105.24 122.09 18.80 o -12 2 1 43.71 103.31 27.23 o -10 2 1 2558.23 2482.72 36.28 o -8 2 1 7.07 6.42 22.71 o -6 2 1 11.61 -28.44 28.44 o -4 2 1 212.93 339.16 24.80 o -2 2 1 1369.73 1310.05 28.96 o 0 2 1 241.39 169.11 69.65 o 2 2 1 3225.79 3214.41 56.73 o 4 2 1 26856.10 22675.32 386.06 o 6 2 1 646.87 463.65 29.54 o 8 2 1 123.58 213.39 27.37 o 10 2 1 330.30 294.21 26.79 o 12 2 1 29.83 50.83 32.41 o 14 2 1 849.29 807.33 37.32 o 16 2 1 447.68 455.63 32.50 o 18 2 1 8.42 9.58 28.95 o 20 2 1 1017.07 889.25 37.56 o 22 2 1 33.33 15.03 27.50 o -21 3 1 843.82 809.82 55.25 o -19 3 1 347.08 309.58 32.96 o -17 3 1 353.18 369.98 32.64 o -15 3 1 54.87 44.43 30.10 o -13 3 1 124.62 151.17 27.69 o -11 3 1 4.31 -26.57 40.11 o -9 3 1 6.32 11.13 13.18 o -7 3 1 175.50 193.35 15.82 o -5 3 1 1111.98 954.26 20.84 o -3 3 1 958.31 1025.15 19.48 o 1 3 1 50.70 132.72 56.75 o 3 3 1 1836.56 1827.68 29.46 o 5 3 1 3014.97 2847.95 33.88 o 7 3 1 136.71 133.53 24.00 o 9 3 1 107.67 121.45 27.28 o 11 3 1 2194.51 2231.67 42.27 o 13 3 1 184.76 229.93 32.39 o 15 3 1 108.97 80.13 33.32 o 17 3 1 1028.25 994.34 42.45 o 19 3 1 501.16 516.54 32.50 o 21 3 1 291.89 235.87 29.25 o -22 4 1 12.12 83.42 41.37 o -20 4 1 929.88 769.78 44.31 o -18 4 1 314.05 279.92 28.98 o -16 4 1 5269.42 5226.50 86.65 o -14 4 1 2354.52 2351.56 51.49 o -12 4 1 176.72 223.35 41.60 o -10 4 1 4366.78 4480.56 53.35 o -8 4 1 1784.00 1747.10 31.02 o -6 4 1 1436.66 1372.34 26.23 o -4 4 1 512.92 457.67 22.60 o -2 4 1 0.41 -38.65 38.65 o 0 4 1 696.91 536.65 40.77 o 2 4 1 94.75 -26.71 26.71 o 4 4 1 7324.50 7519.38 85.41 o 6 4 1 13250.36 13890.05 133.51 o 8 4 1 38.31 12.23 19.00 o 10 4 1 5536.00 6069.99 83.55 o 12 4 1 2637.74 2794.69 51.65 o 14 4 1 47.93 55.51 34.95 o 16 4 1 127.34 313.54 54.98 o 18 4 1 109.20 139.87 35.02 o 20 4 1 995.96 881.50 43.69 o -21 5 1 111.98 93.05 51.87 o -19 5 1 137.73 106.83 34.99 o -17 5 1 432.62 443.38 45.54 o -15 5 1 389.25 454.83 54.01 o -13 5 1 49.75 -39.39 51.66 o -11 5 1 3031.68 3210.35 40.41 o -9 5 1 257.73 270.96 19.61 o -7 5 1 118.62 128.36 17.99 o -5 5 1 20.36 -28.88 30.91 o -3 5 1 5.09 17.97 29.39 o -1 5 1 1962.07 2171.22 47.62 o 1 5 1 4472.97 4988.14 91.15 o 3 5 1 967.63 1007.52 28.57 o 5 5 1 1375.57 1695.86 30.66 o 7 5 1 6154.33 6414.58 65.89 o 9 5 1 2392.84 2453.45 42.40 o 11 5 1 2988.94 3371.55 56.58 o 13 5 1 43.04 47.77 27.96 o 15 5 1 534.19 566.12 31.65 o 17 5 1 441.66 339.55 38.40 o 19 5 1 39.55 39.10 27.02 o 21 5 1 32.11 -45.73 62.07 o -20 6 1 16.58 -17.87 51.88 o -18 6 1 16.27 -24.78 38.42 o -16 6 1 0.13 -25.51 38.83 o -14 6 1 65.05 130.76 40.28 o -12 6 1 266.20 236.38 20.96 o -10 6 1 2.27 9.87 32.07 o -8 6 1 3893.99 3852.75 51.63 o -6 6 1 1396.41 1387.58 41.29 o -4 6 1 739.78 751.29 26.78 o -2 6 1 21.59 -22.93 22.93 o 0 6 1 1922.56 1963.84 48.76 o 2 6 1 7928.27 8077.83 116.22 o 4 6 1 315.42 356.82 26.41 o 6 6 1 243.67 246.22 21.63 o 8 6 1 228.32 208.74 18.65 o 10 6 1 753.72 762.95 20.58 o 12 6 1 312.11 269.38 41.15 o 14 6 1 64.69 26.63 32.36 o 16 6 1 121.39 166.69 42.67 o 18 6 1 3.47 27.67 29.21 o 20 6 1 0.05 79.40 71.95 o -19 7 1 115.70 111.04 43.57 o -17 7 1 42.32 69.95 35.92 o -15 7 1 55.15 55.77 40.05 o -13 7 1 351.07 303.43 30.26 o -11 7 1 40.35 21.02 19.40 o -9 7 1 21.81 23.38 19.50 o -7 7 1 0.00 -13.10 30.04 o -5 7 1 1866.05 1827.66 45.10 o -3 7 1 651.25 623.96 28.29 o -1 7 1 1126.70 1203.70 45.72 o 1 7 1 47.05 18.98 29.99 o 3 7 1 1021.94 1065.99 36.47 o 5 7 1 117.69 94.30 28.28 o 7 7 1 1412.11 1383.36 31.35 o 9 7 1 1055.34 1005.40 31.21 o 11 7 1 146.64 156.34 24.05 o 13 7 1 101.49 93.91 37.82 o 15 7 1 59.69 112.95 28.90 o 17 7 1 80.88 82.63 37.64 o 19 7 1 214.69 209.56 64.52 o -18 8 1 6.94 -40.40 40.40 o -16 8 1 9.91 24.96 39.70 o -14 8 1 1029.48 1068.22 44.33 o -12 8 1 41.23 13.26 23.37 o -10 8 1 164.66 123.03 20.45 o -8 8 1 1797.44 1741.47 35.58 o -6 8 1 93.16 58.51 27.38 o -4 8 1 189.09 151.06 40.61 o -2 8 1 479.13 530.20 32.55 o 0 8 1 2.22 -41.19 41.19 o 2 8 1 297.70 344.76 33.06 o 4 8 1 7259.68 7381.36 101.64 o 6 8 1 21.76 -44.82 71.59 o 8 8 1 3769.85 3744.70 53.83 o 10 8 1 2.65 1.89 20.47 o 12 8 1 59.15 55.67 23.96 o 14 8 1 19.85 29.45 26.74 o 16 8 1 477.69 549.07 40.63 o 18 8 1 197.38 196.96 56.31 o -17 9 1 309.65 393.97 86.64 o -15 9 1 18.67 48.22 79.49 o -13 9 1 216.20 222.19 24.72 o -11 9 1 296.81 345.28 29.98 o -9 9 1 60.04 66.99 21.14 o -7 9 1 6.10 -20.98 20.98 o -5 9 1 2645.28 2573.84 48.45 o -3 9 1 979.18 1030.97 34.27 o -1 9 1 18.01 -19.92 41.18 o 1 9 1 567.14 633.23 53.68 o 3 9 1 192.65 218.88 30.80 o 5 9 1 25.21 -3.17 28.40 o 7 9 1 383.81 386.82 23.80 o 9 9 1 44.47 9.39 28.90 o 11 9 1 112.99 126.68 20.57 o 13 9 1 118.08 121.08 50.36 o 15 9 1 91.48 106.98 46.55 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170.35 24.42 o 0 12 1 189.27 188.94 24.96 o 2 12 1 57.11 32.01 23.47 o 4 12 1 25.51 30.78 30.55 o 6 12 1 276.42 328.60 28.73 o 8 12 1 64.29 81.57 26.26 o 10 12 1 3.61 -22.50 44.48 o -5 13 1 637.83 507.21 81.44 o -3 13 1 75.53 35.61 32.14 o -1 13 1 436.02 438.59 39.97 o 1 13 1 149.44 156.20 24.70 o 3 13 1 0.63 -28.23 28.23 o 5 13 1 375.02 337.20 47.45 o -22 0 2 209.22 252.86 46.59 o -20 0 2 220.26 225.14 61.88 o -18 0 2 791.30 826.72 41.90 o -16 0 2 75.02 75.84 31.57 o -14 0 2 127.42 118.41 31.31 o -12 0 2 20.92 35.14 27.82 o -10 0 2 37817.08 38113.83 1106.13 o -8 0 2 9914.40 10732.15 145.61 o -6 0 2 68132.38 55047.07 1431.22 o 4 0 2 21306.73 19428.25 712.45 o 6 0 2 5779.73 5870.47 110.98 o 8 0 2 3164.99 2877.33 55.48 o 10 0 2 816.87 997.67 36.47 o 12 0 2 4158.90 4714.61 89.00 o 14 0 2 90.26 15.74 76.08 o 16 0 2 1209.49 1147.54 41.42 o 18 0 2 221.43 227.25 29.33 o 20 0 2 356.35 326.53 59.69 o 22 0 2 127.86 124.13 127.24 o -21 1 2 46.89 33.43 33.53 o -19 1 2 7.61 -18.32 31.11 o -17 1 2 368.54 369.94 26.65 o -15 1 2 3169.53 3213.99 48.55 o -13 1 2 8.78 30.54 23.70 o -11 1 2 1940.97 1923.72 33.97 o -9 1 2 20351.28 21103.64 226.61 o -7 1 2 736.15 609.03 24.66 o -5 1 2 51797.04 42802.97 550.30 o -3 1 2 8868.12 8708.16 174.67 o 3 1 2 525.89 676.81 25.76 o 5 1 2 513.13 622.48 26.37 o 7 1 2 52.61 -17.78 22.58 o 9 1 2 2421.23 2462.37 39.97 o 11 1 2 1128.50 1229.04 39.88 o 13 1 2 926.09 907.20 35.83 o 15 1 2 159.43 180.34 30.58 o 17 1 2 736.62 677.73 35.16 o 19 1 2 45.17 70.70 29.60 o 21 1 2 819.79 805.36 43.30 o -22 2 2 41.04 25.41 55.62 o -20 2 2 24.28 -22.33 30.26 o -18 2 2 970.39 920.38 45.62 o -16 2 2 58.28 23.50 20.39 o -14 2 2 36.27 3.75 19.85 o -12 2 2 425.94 433.64 24.00 o -10 2 2 478.70 470.62 22.90 o -8 2 2 2782.97 2993.14 38.12 o -6 2 2 3924.91 3635.29 61.54 o -4 2 2 13992.77 12908.91 170.46 o -2 2 2 16591.72 15480.95 205.74 o 0 2 2 1739.52 1590.59 66.73 o 2 2 2 26198.99 22051.23 265.31 o 4 2 2 5023.90 5062.90 51.69 o 6 2 2 131.01 -27.37 27.37 o 8 2 2 461.63 410.70 24.11 o 10 2 2 1082.45 1052.88 31.79 o 12 2 2 90.61 23.41 31.34 o 14 2 2 34.88 66.12 31.54 o 16 2 2 19.61 -30.97 30.97 o 18 2 2 507.95 515.35 42.54 o 20 2 2 4.09 -22.26 28.45 o 22 2 2 131.64 164.32 59.46 o -21 3 2 188.58 128.75 38.26 o -19 3 2 189.49 165.58 28.74 o -17 3 2 380.89 441.30 37.85 o -15 3 2 0.02 -0.95 30.40 o -13 3 2 915.59 915.61 24.93 o -11 3 2 778.41 819.40 23.45 o -9 3 2 149.39 255.44 26.31 o -7 3 2 1577.71 1627.24 39.07 o -5 3 2 3268.09 3359.93 58.33 o -3 3 2 3196.30 3106.62 80.47 o -1 3 2 809.21 864.16 47.58 o 1 3 2 6858.42 6630.24 76.52 o 3 3 2 0.52 19.45 25.40 o 5 3 2 126.30 10.59 21.84 o 7 3 2 1145.61 1086.84 25.21 o 9 3 2 7.37 -2.63 24.80 o 11 3 2 129.31 160.87 28.07 o 13 3 2 5.84 39.52 30.23 o 15 3 2 1337.18 1259.76 37.22 o 17 3 2 16.30 -14.66 58.99 o 19 3 2 24.80 -31.88 36.54 o 21 3 2 677.53 841.79 34.88 o -20 4 2 7.35 -30.35 33.77 o -18 4 2 6.55 -11.45 56.06 o -16 4 2 192.99 90.14 41.42 o -14 4 2 382.27 336.13 46.24 o -12 4 2 1311.26 1294.67 32.99 o -10 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