#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:12:11 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199104 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/08/2020827.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_2020827 _cell_angle_alpha 90.000 _cell_angle_beta 100.862 _cell_angle_gamma 90.000 _cell_length_a 11.7307 _cell_length_b 14.2743 _cell_length_c 13.2113 _exptl_crystal_F_000 1012.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file ov3089Isup2.hkl _cod_data_source_block I _shelx_title ' T201414_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 255.91 _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 0 299.35 391.47 18.77 o 3 0 0 78.19 147.41 19.47 o 4 0 0 4408.39 5011.98 127.25 o 5 0 0 109.96 77.88 20.86 o 6 0 0 32239.03 33233.60 721.06 o 7 0 0 3408.25 3250.00 108.47 o 8 0 0 6.41 4.17 29.90 o 9 0 0 1659.49 1560.33 80.66 o 10 0 0 33.60 59.50 26.21 o 11 0 0 670.60 692.26 52.11 o 12 0 0 226.17 343.36 42.09 o 13 0 0 214.79 148.80 50.76 o 1 1 0 14991.06 15369.72 325.42 o 2 1 0 9994.50 9748.53 415.12 o 3 1 0 100.82 77.16 11.31 o 4 1 0 2790.74 2692.41 59.80 o 5 1 0 740.82 606.97 23.69 o 6 1 0 935.78 979.20 45.93 o 7 1 0 1032.12 950.59 40.63 o 8 1 0 6147.53 6234.13 143.63 o 9 1 0 11.10 2.90 18.09 o 10 1 0 900.42 927.54 52.27 o 11 1 0 582.39 560.73 39.67 o 12 1 0 244.64 242.92 31.10 o 13 1 0 1649.22 1606.15 77.37 o 0 2 0 4458.45 4082.32 90.39 o 1 2 0 18163.91 18030.07 383.13 o 2 2 0 7987.48 9094.86 116.11 o 3 2 0 9669.74 9802.33 128.30 o 4 2 0 1952.07 2009.06 38.62 o 5 2 0 7474.66 7809.71 111.92 o 6 2 0 4488.55 4176.34 71.47 o 7 2 0 3628.35 3789.47 70.15 o 8 2 0 1048.10 1147.30 50.64 o 9 2 0 3569.78 3708.71 77.48 o 10 2 0 8.22 0.00 19.45 o 11 2 0 237.38 237.38 38.83 o 12 2 0 1202.21 1215.24 71.27 o 13 2 0 56.16 86.72 33.88 o 1 3 0 3658.73 3425.13 50.30 o 2 3 0 2317.37 2050.12 45.92 o 3 3 0 570.50 493.90 26.93 o 4 3 0 2922.59 2651.67 54.82 o 5 3 0 5387.25 5263.75 81.21 o 6 3 0 1628.47 1618.40 39.46 o 7 3 0 5483.10 5209.59 87.89 o 8 3 0 1332.69 1257.15 42.29 o 9 3 0 270.58 293.44 28.17 o 10 3 0 958.55 986.61 72.66 o 11 3 0 522.79 609.57 103.95 o 12 3 0 20.37 11.58 33.23 o 13 3 0 413.63 384.28 53.42 o 0 4 0 2747.12 3143.30 47.14 o 1 4 0 6067.69 6334.73 65.19 o 2 4 0 1006.50 1305.16 35.03 o 3 4 0 4405.62 3789.28 50.01 o 4 4 0 2891.08 2795.64 47.69 o 5 4 0 8972.26 9216.97 128.76 o 6 4 0 5355.45 5138.50 83.82 o 7 4 0 403.06 401.57 24.86 o 8 4 0 1784.17 1688.53 47.93 o 9 4 0 1099.02 1097.96 59.49 o 10 4 0 744.52 726.24 54.08 o 11 4 0 576.44 584.92 53.07 o 12 4 0 688.28 680.19 59.40 o 13 4 0 18.63 0.00 38.20 o 1 5 0 1577.99 1514.97 28.25 o 2 5 0 2050.91 1891.39 32.77 o 3 5 0 743.60 1001.13 30.12 o 4 5 0 13165.24 13033.98 170.66 o 5 5 0 5300.51 4777.51 75.19 o 6 5 0 607.82 668.86 27.20 o 7 5 0 3480.91 3657.23 134.55 o 8 5 0 332.45 418.77 52.85 o 9 5 0 171.15 151.55 33.42 o 10 5 0 1534.75 1438.02 69.74 o 11 5 0 797.73 859.10 62.69 o 12 5 0 35.63 0.00 49.37 o 13 5 0 110.80 16.38 42.36 o 0 6 0 2232.63 2050.75 38.83 o 1 6 0 3129.32 2926.46 34.88 o 2 6 0 290.24 299.66 15.33 o 3 6 0 7542.52 7580.16 94.26 o 4 6 0 4.21 17.04 17.41 o 5 6 0 1148.10 1136.83 51.94 o 6 6 0 2899.50 2780.08 78.59 o 7 6 0 165.39 167.90 37.55 o 8 6 0 978.34 1015.29 56.26 o 9 6 0 920.65 1011.38 60.16 o 10 6 0 325.79 298.35 58.76 o 11 6 0 139.36 185.01 42.28 o 12 6 0 598.41 549.47 60.23 o 1 7 0 3167.25 3087.79 37.81 o 2 7 0 8497.68 8853.80 85.80 o 3 7 0 698.07 785.11 25.28 o 4 7 0 3506.39 3717.83 71.59 o 5 7 0 2104.94 2014.90 65.08 o 6 7 0 153.08 203.20 30.73 o 7 7 0 1407.84 1354.91 64.76 o 8 7 0 2499.20 2554.00 87.25 o 9 7 0 3.87 12.02 31.20 o 10 7 0 1103.70 1076.33 68.34 o 11 7 0 677.12 684.40 60.96 o 12 7 0 17.93 0.00 39.07 o 0 8 0 3039.49 3082.11 55.74 o 1 8 0 133.65 107.64 10.37 o 2 8 0 2358.75 2263.33 40.73 o 3 8 0 5215.40 5151.33 65.55 o 4 8 0 486.53 412.16 27.11 o 5 8 0 864.52 1034.27 132.46 o 6 8 0 1957.45 1949.76 71.70 o 7 8 0 92.82 60.49 30.96 o 8 8 0 18.34 43.60 30.70 o 9 8 0 1347.28 1470.83 76.96 o 10 8 0 373.42 298.30 47.19 o 11 8 0 556.98 447.21 56.05 o 12 8 0 715.37 654.17 64.90 o 1 9 0 7143.82 7024.58 74.25 o 2 9 0 2159.54 2153.07 38.27 o 3 9 0 19.12 7.75 11.94 o 4 9 0 1431.68 1382.28 37.61 o 5 9 0 1924.66 1968.24 82.05 o 6 9 0 77.90 93.79 30.79 o 7 9 0 3571.42 3492.30 120.64 o 8 9 0 442.84 441.19 95.96 o 9 9 0 6.89 43.49 35.03 o 10 9 0 753.42 820.24 65.37 o 11 9 0 605.75 579.71 61.44 o 0 10 0 1509.90 1420.29 41.67 o 1 10 0 1055.83 1071.38 29.48 o 2 10 0 1471.75 1370.44 32.95 o 3 10 0 2607.26 2504.79 44.40 o 4 10 0 1002.18 1057.81 31.55 o 5 10 0 134.19 129.93 23.66 o 6 10 0 734.60 748.97 111.95 o 7 10 0 689.36 777.63 56.32 o 8 10 0 588.53 568.38 161.67 o 9 10 0 1073.81 997.89 67.57 o 10 10 0 257.76 230.91 49.89 o 11 10 0 171.25 155.17 61.88 o 1 11 0 1846.63 1855.25 43.40 o 2 11 0 4564.86 4249.00 61.82 o 3 11 0 21.84 22.29 13.87 o 4 11 0 1768.61 1703.19 45.59 o 5 11 0 1236.05 1317.29 42.87 o 6 11 0 117.00 127.15 26.05 o 7 11 0 330.54 419.08 47.43 o 8 11 0 856.11 817.87 62.16 o 9 11 0 79.45 4.52 76.83 o 10 11 0 301.24 308.88 53.59 o 0 12 0 4420.11 4191.06 98.37 o 1 12 0 3.13 0.00 14.14 o 2 12 0 456.08 490.33 24.63 o 3 12 0 1757.72 1691.73 46.17 o 4 12 0 1032.75 1134.81 41.43 o 5 12 0 219.37 216.84 24.91 o 6 12 0 1551.79 1450.08 57.43 o 7 12 0 459.32 462.91 61.09 o 8 12 0 164.84 185.44 66.06 o 9 12 0 594.26 507.29 59.83 o 1 13 0 1627.24 1545.28 42.50 o 2 13 0 638.46 624.60 36.22 o 3 13 0 42.53 77.12 22.14 o 4 13 0 220.24 259.28 25.98 o 5 13 0 407.93 366.80 29.95 o 6 13 0 132.42 126.09 35.62 o 7 13 0 797.36 754.46 47.79 o 8 13 0 512.73 443.74 82.46 o 0 14 0 1563.48 1642.56 116.82 o 1 14 0 455.12 525.06 35.08 o 2 14 0 98.95 116.58 23.51 o 3 14 0 241.55 328.66 30.57 o 4 14 0 101.92 96.70 41.95 o 5 14 0 507.80 503.37 34.19 o 6 14 0 770.14 821.40 50.12 o 7 14 0 344.63 244.27 35.96 o 1 15 0 145.61 178.70 26.98 o 2 15 0 131.86 158.13 26.31 o 3 15 0 6.34 29.63 24.81 o 4 15 0 329.73 295.48 33.68 o 5 15 0 54.03 94.24 26.85 o 6 15 0 7.96 27.73 50.41 o 0 16 0 23.55 9.73 39.63 o 1 16 0 18.76 41.60 44.50 o 2 16 0 485.98 483.33 36.99 o 3 16 0 981.03 1056.31 91.15 o 4 16 0 133.08 209.23 30.66 o -13 1 1 33.31 4.81 43.77 o -12 1 1 133.60 126.32 27.43 o -11 1 1 2.85 0.00 21.48 o -10 1 1 26.52 18.17 21.42 o -9 1 1 0.69 0.00 18.96 o -8 1 1 77.70 143.23 21.91 o -7 1 1 7.39 22.92 16.32 o -6 1 1 506.99 566.07 26.07 o -5 1 1 22.55 24.73 11.23 o -4 1 1 1331.65 1533.01 34.10 o -3 1 1 4.01 32.39 9.34 o -2 1 1 7283.59 6886.84 109.82 o -1 1 1 1270.39 793.38 22.25 o 0 1 1 5525.71 4252.68 94.57 o 1 1 1 728.33 718.74 31.64 o 2 1 1 578.92 684.63 20.19 o 3 1 1 2761.00 3010.89 57.70 o 4 1 1 1449.26 1644.43 41.16 o 5 1 1 75.39 127.13 15.44 o 6 1 1 844.10 1144.19 39.30 o 7 1 1 0.96 9.01 15.44 o 8 1 1 515.33 584.51 37.77 o 9 1 1 0.06 26.54 17.92 o 10 1 1 3.50 0.00 17.88 o 11 1 1 8.02 23.81 36.75 o 12 1 1 101.21 163.82 39.56 o 13 1 1 2.56 16.72 49.65 o -13 2 1 26.78 80.76 40.83 o -12 2 1 36.34 51.53 37.88 o -11 2 1 271.74 298.85 58.76 o -10 2 1 49.44 23.34 22.25 o -9 2 1 5.15 0.00 18.13 o -8 2 1 70.29 96.51 20.98 o -7 2 1 903.96 1132.16 38.64 o -6 2 1 542.18 552.44 26.66 o -5 2 1 48.83 67.62 12.33 o -4 2 1 922.18 986.47 40.53 o -3 2 1 3191.01 3297.26 51.59 o -2 2 1 78.97 74.31 8.34 o -1 2 1 1810.88 1832.13 33.41 o 0 2 1 188.45 326.51 11.86 o 1 2 1 3509.51 3841.15 63.33 o 2 2 1 27272.21 28450.66 301.83 o 3 2 1 140.63 137.45 12.34 o 4 2 1 660.44 733.17 22.76 o 5 2 1 238.06 247.11 19.44 o 6 2 1 12.38 5.18 10.94 o 7 2 1 386.73 404.21 29.28 o 8 2 1 350.02 378.21 62.92 o 9 2 1 0.07 0.00 28.57 o 10 2 1 362.72 360.51 31.40 o 11 2 1 47.07 51.11 42.76 o 12 2 1 61.61 83.00 32.23 o 13 2 1 6.67 44.99 84.83 o -13 3 1 4.98 0.00 34.08 o -12 3 1 10.92 20.11 34.25 o -11 3 1 217.72 245.86 40.67 o -10 3 1 218.68 220.99 36.14 o -9 3 1 37.11 35.79 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265.47 280.75 34.41 o -5 7 1 468.24 641.82 41.76 o -4 7 1 3.25 0.00 26.72 o -3 7 1 60.44 33.68 11.67 o -2 7 1 1901.69 1920.46 34.56 o -1 7 1 66.32 67.43 8.48 o 0 7 1 2.87 0.00 7.02 o 1 7 1 1092.44 1250.34 22.33 o 2 7 1 2038.87 2282.60 38.54 o 3 7 1 803.78 864.50 29.99 o 4 7 1 329.87 286.11 23.68 o 5 7 1 1764.27 1713.94 86.57 o 6 7 1 63.96 87.22 26.27 o 7 7 1 176.21 141.78 30.16 o 8 7 1 27.87 25.21 28.11 o 9 7 1 606.93 704.97 54.81 o 10 7 1 42.38 21.34 32.69 o 11 7 1 171.44 157.46 44.22 o 12 7 1 57.47 0.00 40.24 o -12 8 1 96.98 57.83 45.69 o -11 8 1 9.50 0.00 38.05 o -10 8 1 13.46 0.00 34.17 o -9 8 1 440.93 510.33 51.62 o -8 8 1 232.28 236.02 63.62 o -7 8 1 28.09 0.00 29.25 o -6 8 1 161.96 230.90 34.66 o -5 8 1 301.25 336.21 36.12 o -4 8 1 202.60 254.88 19.24 o -3 8 1 317.15 333.30 19.70 o -2 8 1 219.62 250.68 13.16 o -1 8 1 38.43 56.51 9.87 o 0 8 1 1401.66 1456.42 25.69 o 1 8 1 108.16 124.15 10.56 o 2 8 1 63.53 62.00 8.96 o 3 8 1 608.89 658.14 21.85 o 4 8 1 496.98 521.65 25.31 o 5 8 1 28.37 56.46 24.65 o 6 8 1 1038.08 989.18 52.85 o 7 8 1 87.32 108.37 31.08 o 8 8 1 49.22 31.39 29.80 o 9 8 1 29.57 0.00 34.77 o 10 8 1 13.51 0.89 33.61 o 11 8 1 7.26 0.00 69.88 o -11 9 1 314.56 397.65 98.39 o -10 9 1 277.57 301.74 49.40 o -9 9 1 74.27 51.83 38.31 o -8 9 1 69.58 48.96 35.58 o -7 9 1 22.38 26.18 31.69 o -6 9 1 362.14 322.40 39.52 o -5 9 1 453.60 507.16 64.67 o -4 9 1 118.78 73.04 16.67 o -3 9 1 0.06 9.56 12.33 o -2 9 1 1094.97 1041.75 28.10 o -1 9 1 797.77 828.48 22.41 o 0 9 1 25.34 25.47 9.55 o 1 9 1 20.47 12.00 9.47 o 2 9 1 3.12 0.00 10.50 o 3 9 1 79.93 102.96 13.87 o 4 9 1 568.44 668.74 29.23 o 5 9 1 269.25 293.23 27.25 o 6 9 1 1189.43 1146.49 60.96 o 7 9 1 344.67 302.35 40.07 o 8 9 1 1.49 0.00 31.71 o 9 9 1 160.98 119.35 37.59 o 10 9 1 168.32 100.89 40.07 o 11 9 1 21.96 8.71 39.68 o -11 10 1 3.21 0.00 44.89 o -10 10 1 94.73 64.16 70.58 o -9 10 1 321.16 287.54 47.69 o -8 10 1 96.47 58.99 37.36 o -7 10 1 172.49 146.84 40.68 o -6 10 1 566.41 572.24 57.71 o -5 10 1 11.35 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