#------------------------------------------------------------------------------ #$Date: 2019-06-22 07:08:50 +0300 (Sat, 22 Jun 2019) $ #$Revision: 216492 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/29/2242985.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_2242985 _cell_angle_alpha 98.817 _cell_angle_beta 94.714 _cell_angle_gamma 94.727 _cell_length_a 3.8733 _cell_length_b 13.0776 _cell_length_c 13.2628 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.8303 _cod_data_source_file hb78042sup3.hkl _cod_data_source_block 2 _shelx_title ' SA09R_0m_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 86.87 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 0 0 501.75 515.41 6.23 o 2 0 0 205.07 203.32 2.32 o 3 0 0 16.93 18.48 0.76 o 4 0 0 332.37 328.07 5.34 o -4 1 0 244.39 243.86 4.31 o -3 1 0 107.57 118.12 1.58 o -2 1 0 4425.65 4245.21 132.29 o -1 1 0 1856.11 1706.73 53.88 o 0 1 0 61.46 64.14 0.69 o 1 1 0 97.72 100.68 1.28 o 2 1 0 537.73 565.39 5.88 o 3 1 0 1912.49 1857.71 14.07 o 4 1 0 355.26 365.79 5.06 o -4 2 0 17.99 23.21 0.97 o -3 2 0 223.43 220.33 2.25 o -2 2 0 171.31 168.52 2.30 o -1 2 0 11.25 16.90 0.35 o 0 2 0 6.92 7.35 0.33 o 2 2 0 264.48 281.08 3.24 o 3 2 0 407.02 405.20 3.91 o 4 2 0 386.34 391.98 6.80 o -4 3 0 385.21 347.38 5.16 o -3 3 0 1963.42 1917.86 15.71 o 0 3 0 70.59 72.23 0.96 o 1 3 0 653.72 656.21 7.36 o 2 3 0 2010.38 1917.26 21.38 o 3 3 0 534.78 522.86 4.95 o 4 3 0 174.74 190.48 3.16 o -4 4 0 1305.92 1216.20 27.32 o -3 4 0 149.44 161.53 2.03 o -2 4 0 533.91 570.17 7.09 o -1 4 0 338.74 287.38 3.36 o 1 4 0 3645.68 3241.95 100.50 o 2 4 0 57.64 74.14 1.33 o 3 4 0 3.52 3.87 1.06 o 4 4 0 123.68 129.66 2.34 o -4 5 0 51.36 52.73 1.28 o -3 5 0 20.68 26.01 0.84 o -2 5 0 1321.64 1247.56 14.07 o -1 5 0 1957.55 1769.49 24.75 o 0 5 0 427.87 438.17 4.48 o 1 5 0 698.87 653.37 8.75 o 2 5 0 96.45 95.24 1.41 o 3 5 0 1657.50 1571.63 15.08 o 4 5 0 567.71 564.65 10.89 o -4 6 0 21.52 25.10 1.05 o -3 6 0 376.23 377.45 4.32 o -2 6 0 182.12 182.55 2.49 o -1 6 0 1595.68 1466.93 15.40 o 0 6 0 490.31 540.92 6.18 o 1 6 0 924.60 892.02 10.81 o 2 6 0 556.76 570.83 5.27 o 3 6 0 1677.94 1619.77 17.05 o 4 6 0 1125.73 1082.28 27.91 o -4 7 0 432.55 404.27 6.10 o -3 7 0 597.86 531.68 8.13 o -2 7 0 1358.69 1262.94 12.30 o -1 7 0 2.39 2.62 0.33 o 0 7 0 50.18 73.71 1.23 o 1 7 0 665.06 760.09 10.13 o 2 7 0 1112.08 1116.12 10.04 o 3 7 0 8.48 9.27 0.71 o -4 8 0 765.65 725.01 9.15 o -3 8 0 69.81 75.19 1.33 o -2 8 0 113.56 121.29 1.63 o -1 8 0 190.87 189.14 2.70 o 0 8 0 1734.19 1613.91 16.21 o 1 8 0 2651.46 2388.83 22.04 o 2 8 0 38.91 40.99 1.16 o 3 8 0 21.43 22.76 0.93 o -4 9 0 208.07 204.12 3.76 o -3 9 0 141.91 135.42 2.09 o -2 9 0 715.73 678.50 7.14 o -1 9 0 3810.25 3658.54 33.90 o 0 9 0 466.13 475.33 4.06 o 1 9 0 5312.91 4788.48 41.61 o 2 9 0 53.27 58.57 1.06 o 3 9 0 840.93 858.69 9.50 o -3 10 0 261.82 265.35 3.22 o -2 10 0 9.76 11.30 0.72 o -1 10 0 2736.72 2677.41 25.39 o 0 10 0 586.65 623.04 5.58 o 1 10 0 1384.88 1380.97 12.36 o 2 10 0 366.21 371.37 4.39 o 3 10 0 337.96 319.52 4.39 o -3 11 0 423.42 433.75 5.79 o -2 11 0 623.24 609.86 7.97 o -1 11 0 0.01 2.19 0.45 o 0 11 0 1879.92 1892.97 18.15 o 1 11 0 53.71 54.83 1.10 o 2 11 0 1121.39 1127.57 13.42 o -3 12 0 402.01 425.53 5.87 o -2 12 0 0.65 2.99 0.52 o -1 12 0 477.10 488.46 5.86 o 0 12 0 1535.29 1481.39 15.76 o 1 12 0 831.30 832.31 9.36 o 2 12 0 3.79 5.78 1.19 o -2 13 0 172.70 163.08 2.41 o -1 13 0 2739.95 2684.97 31.91 o 0 13 0 110.76 106.88 2.25 o 1 13 0 530.90 513.57 6.36 o 2 13 0 475.95 482.82 7.21 o -2 14 0 591.01 607.39 10.27 o -1 14 0 29.58 33.86 0.91 o 0 14 0 1120.98 1137.74 15.01 o 1 14 0 125.55 128.48 2.03 o -1 15 0 1.24 3.53 0.77 o 0 15 0 65.62 64.57 1.47 o 0 -15 1 67.93 64.69 1.88 o 1 -15 1 884.99 815.66 24.36 o -1 -14 1 166.16 169.33 2.60 o 0 -14 1 139.66 135.90 2.37 o 1 -14 1 468.24 469.60 6.44 o 2 -14 1 2079.17 2028.98 32.35 o -2 -13 1 45.07 46.33 1.20 o -1 -13 1 236.18 216.12 5.44 o 0 -13 1 548.12 540.71 8.65 o 1 -13 1 320.21 309.40 4.21 o 2 -13 1 5.54 7.40 0.58 o -2 -12 1 392.22 444.03 5.27 o -1 -12 1 406.03 412.82 4.71 o 0 -12 1 3.58 5.06 0.75 o 1 -12 1 1661.10 1705.17 19.14 o 2 -12 1 14.59 18.27 0.67 o 3 -12 1 798.07 792.19 10.61 o -3 -11 1 210.46 209.46 3.52 o -2 -11 1 627.25 615.16 7.87 o -1 -11 1 852.68 864.54 8.42 o 0 -11 1 2010.29 1959.70 17.94 o 1 -11 1 508.08 537.76 5.58 o 2 -11 1 604.44 590.09 7.08 o 3 -11 1 109.66 117.72 1.76 o -3 -10 1 934.22 848.47 12.77 o -2 -10 1 659.27 655.28 9.03 o -1 -10 1 14.24 12.69 0.78 o 0 -10 1 422.72 455.58 4.07 o 1 -10 1 291.82 303.42 3.33 o 2 -10 1 3593.55 3411.59 32.44 o 3 -10 1 234.32 233.67 2.95 o -3 -9 1 16.83 18.44 0.80 o -2 -9 1 1064.88 1035.53 9.56 o -1 -9 1 34.96 35.75 0.81 o 0 -9 1 2157.13 1939.29 15.85 o 1 -9 1 1711.97 1667.81 13.67 o 2 -9 1 277.70 271.20 5.84 o 3 -9 1 87.79 86.18 1.71 o 4 -9 1 44.64 46.85 1.21 o -3 -8 1 54.81 60.11 1.49 o -2 -8 1 131.53 135.85 1.81 o -1 -8 1 1927.08 1905.95 21.28 o 0 -8 1 605.92 647.76 7.15 o 1 -8 1 53.35 39.26 0.83 o 2 -8 1 1.60 3.67 0.56 o 3 -8 1 567.94 530.88 5.96 o 4 -8 1 328.92 293.52 4.07 o -3 -7 1 674.39 665.48 9.31 o -2 -7 1 1594.79 1560.85 15.99 o -1 -7 1 2615.87 2546.02 28.34 o 0 -7 1 1450.38 1364.39 13.69 o 1 -7 1 503.61 523.28 5.75 o 2 -7 1 336.22 323.88 3.26 o 3 -7 1 149.96 152.53 1.79 o 4 -7 1 147.21 156.50 2.76 o -4 -6 1 86.46 96.23 1.98 o -3 -6 1 2992.93 2849.74 30.84 o -2 -6 1 2635.37 2368.11 23.49 o -1 -6 1 772.81 841.26 10.32 o 0 -6 1 295.30 368.99 3.89 o 1 -6 1 75.88 86.06 1.85 o 2 -6 1 2273.63 2202.69 23.36 o 3 -6 1 553.12 518.41 4.98 o 4 -6 1 2.83 3.58 0.59 o -4 -5 1 122.03 128.32 2.27 o -3 -5 1 487.15 507.39 5.27 o -2 -5 1 210.40 229.46 2.45 o -1 -5 1 34.38 51.71 1.04 o 1 -5 1 2843.10 2290.23 69.46 o 2 -5 1 890.10 829.74 9.51 o 3 -5 1 1212.12 1217.60 12.29 o 4 -5 1 1.68 2.56 0.55 o -4 -4 1 476.01 470.04 6.16 o -3 -4 1 212.31 223.93 2.51 o -2 -4 1 1456.74 1502.97 18.12 o -1 -4 1 1847.98 1796.80 28.65 o 0 -4 1 997.53 959.96 9.54 o 1 -4 1 784.26 730.11 9.74 o 2 -4 1 418.41 447.35 5.68 o 3 -4 1 1560.39 1544.70 13.85 o 4 -4 1 300.86 280.00 10.55 o -4 -3 1 3.19 5.45 0.68 o -3 -3 1 62.30 57.21 1.76 o -2 -3 1 83.19 85.60 1.38 o -1 -3 1 1472.72 1443.79 17.43 o 1 -3 1 476.25 475.14 5.39 o 2 -3 1 3.20 5.85 1.15 o 3 -3 1 30.95 34.00 0.82 o 4 -3 1 781.43 730.65 15.07 o -4 -2 1 5.57 8.48 0.85 o -3 -2 1 1199.18 1246.10 10.05 o -2 -2 1 4899.39 4569.65 142.86 o -1 -2 1 391.74 405.04 4.38 o 0 -2 1 154.88 177.44 2.17 o 1 -2 1 1556.24 1542.02 27.88 o 2 -2 1 2109.93 1958.04 21.69 o 3 -2 1 3162.03 3011.87 24.07 o 4 -2 1 90.65 92.52 2.10 o -4 -1 1 1382.08 1343.24 14.96 o -3 -1 1 461.50 439.73 4.19 o -2 -1 1 335.69 371.09 3.99 o -1 -1 1 683.05 706.53 8.51 o 2 -1 1 545.14 552.05 7.13 o 3 -1 1 1334.14 1344.41 10.40 o 4 -1 1 39.47 37.81 1.44 o -4 0 1 169.60 165.93 2.56 o -3 0 1 852.93 899.60 7.99 o -2 0 1 154.63 181.62 2.25 o -1 0 1 159.56 161.83 1.97 o 0 0 1 568.60 510.61 7.94 o 2 0 1 675.36 653.41 7.07 o 3 0 1 371.24 380.02 3.57 o 4 0 1 418.97 402.17 9.12 o -4 1 1 23.17 23.58 0.96 o -3 1 1 7.63 12.15 0.88 o -2 1 1 2.07 2.78 0.39 o -1 1 1 6.95 15.27 0.56 o 1 1 1 351.31 338.67 4.14 o 2 1 1 4327.41 4218.59 133.75 o 3 1 1 49.51 49.41 0.92 o 4 1 1 575.58 579.91 10.37 o -4 2 1 0.27 1.25 0.53 o -3 2 1 467.94 425.76 3.90 o 1 2 1 111.52 128.44 1.48 o 2 2 1 1338.20 1338.15 15.00 o 3 2 1 1390.98 1405.28 14.99 o 4 2 1 176.07 174.73 3.49 o -4 3 1 1251.80 1204.39 16.68 o -3 3 1 580.81 565.93 5.06 o -2 3 1 4250.36 3982.43 142.48 o -1 3 1 547.67 563.91 6.40 o 0 3 1 540.31 488.61 5.47 o 2 3 1 640.85 625.76 8.09 o 3 3 1 396.80 396.68 4.09 o 4 3 1 80.49 74.23 1.81 o -4 4 1 161.72 157.82 4.38 o -3 4 1 564.07 528.83 5.24 o -2 4 1 234.65 264.94 3.53 o -1 4 1 1612.18 1515.71 18.36 o 1 4 1 1203.32 1072.18 11.95 o 2 4 1 1875.90 1817.30 23.46 o 3 4 1 12.59 11.77 0.76 o 4 4 1 244.49 247.15 3.77 o -4 5 1 386.49 383.55 7.31 o -3 5 1 0.50 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3.06 o 0 -15 2 94.43 86.08 1.76 o 1 -15 2 3.07 4.17 1.57 o -1 -14 2 443.75 451.37 5.15 o 0 -14 2 398.47 415.72 5.91 o 1 -14 2 250.50 246.63 3.64 o 2 -14 2 58.66 57.24 1.80 o -2 -13 2 81.86 92.28 1.69 o -1 -13 2 306.31 317.17 5.13 o 0 -13 2 222.68 212.16 3.18 o 1 -13 2 101.21 111.08 2.22 o 2 -13 2 952.81 980.66 12.22 o -2 -12 2 3.94 4.85 0.68 o -1 -12 2 1555.07 1506.29 16.32 o 0 -12 2 1736.42 1643.78 15.93 o 1 -12 2 564.92 561.26 6.67 o 2 -12 2 3.65 4.64 0.42 o 3 -12 2 2.73 3.65 0.44 o -3 -11 2 278.78 251.05 4.11 o -2 -11 2 2075.67 1984.74 24.19 o -1 -11 2 178.09 177.59 2.50 o 0 -11 2 354.30 321.57 3.23 o 1 -11 2 189.27 174.03 2.07 o 2 -11 2 63.62 67.11 1.32 o 3 -11 2 1247.47 1260.55 14.43 o -3 -10 2 237.54 241.45 3.58 o -2 -10 2 85.80 91.60 2.12 o -1 -10 2 1205.46 1216.27 13.18 o 0 -10 2 0.96 1.92 0.40 o 1 -10 2 485.41 446.06 4.76 o 2 -10 2 1362.32 1351.36 13.20 o 3 -10 2 402.40 400.82 4.78 o -3 -9 2 1367.64 1372.51 18.81 o -2 -9 2 3.43 4.72 0.50 o -1 -9 2 173.04 179.17 2.09 o 0 -9 2 1191.27 1215.72 10.85 o 1 -9 2 1038.92 1030.49 8.58 o 2 -9 2 832.02 802.26 8.10 o 3 -9 2 1.68 3.53 0.41 o -3 -8 2 81.75 78.01 1.55 o -2 -8 2 19.47 21.05 0.76 o -1 -8 2 617.82 656.69 7.28 o 0 -8 2 4850.96 4475.73 46.55 o 1 -8 2 693.61 705.38 7.68 o 2 -8 2 18.98 18.54 0.64 o 3 -8 2 3.70 4.94 0.51 o 4 -8 2 198.22 199.57 3.51 o -3 -7 2 449.15 445.00 5.63 o -2 -7 2 3904.05 3532.50 32.52 o -1 -7 2 978.03 866.56 9.41 o 0 -7 2 4566.69 4379.68 78.63 o 1 -7 2 828.51 816.75 8.78 o 2 -7 2 61.56 64.53 1.04 o 3 -7 2 1508.35 1483.91 12.55 o 4 -7 2 158.72 142.81 2.79 o -4 -6 2 184.05 180.15 4.70 o -3 -6 2 24.31 28.62 1.02 o -2 -6 2 2198.55 2174.55 20.44 o -1 -6 2 1063.00 1063.51 11.42 o 0 -6 2 153.98 201.32 2.52 o 1 -6 2 3111.45 2802.39 30.95 o 2 -6 2 426.28 400.35 4.59 o 3 -6 2 1991.15 1851.40 17.39 o 4 -6 2 725.52 680.06 8.12 o -4 -5 2 116.60 118.08 2.14 o -3 -5 2 1663.17 1629.32 14.73 o -2 -5 2 577.52 599.14 5.55 o -1 -5 2 2785.95 2964.76 37.88 o 0 -5 2 893.05 948.50 9.99 o 1 -5 2 1791.67 1662.85 18.46 o 2 -5 2 1469.90 1377.51 15.50 o 3 -5 2 3.24 6.06 0.50 o 4 -5 2 398.79 380.63 4.99 o -4 -4 2 2637.20 2483.42 30.36 o -3 -4 2 33.51 29.74 0.99 o -2 -4 2 787.88 899.78 11.15 o -1 -4 2 32.37 37.49 0.65 o 0 -4 2 2955.75 2637.20 81.97 o 1 -4 2 1130.96 1033.63 10.86 o 2 -4 2 572.56 607.62 7.03 o 3 -4 2 37.00 37.76 0.91 o 4 -4 2 60.14 63.44 1.54 o -4 -3 2 728.26 765.50 8.68 o -3 -3 2 61.80 60.13 1.79 o -2 -3 2 2405.42 2350.23 24.67 o 0 -3 2 551.99 553.15 6.64 o 2 -3 2 147.94 185.51 2.54 o 3 -3 2 1214.41 1174.98 10.84 o 4 -3 2 578.14 564.09 10.32 o -4 -2 2 610.81 623.61 10.09 o -3 -2 2 1501.43 1535.56 11.80 o -2 -2 2 1007.65 995.02 10.64 o 0 -2 2 1073.13 1052.04 18.97 o 2 -2 2 2369.22 2307.05 25.51 o 3 -2 2 322.47 321.32 3.33 o 4 -2 2 1085.18 1056.24 13.67 o -4 -1 2 24.20 22.85 0.85 o -3 -1 2 974.47 988.01 7.88 o -2 -1 2 1206.79 1258.32 14.26 o -1 -1 2 1567.17 1625.91 51.65 o 0 -1 2 11.52 14.58 0.31 o 1 -1 2 277.61 295.52 3.21 o 2 -1 2 1779.09 1693.64 18.81 o 3 -1 2 936.57 908.11 7.77 o 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