#------------------------------------------------------------------------------ #$Date: 2018-04-30 20:04:28 +0300 (Mon, 30 Apr 2018) $ #$Revision: 207575 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/93/1549344.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_1549344 _cell_angle_alpha 90.000 _cell_angle_beta 101.808 _cell_angle_gamma 90.000 _cell_length_a 7.4526 _cell_length_b 5.8441 _cell_length_c 16.2782 _exptl_crystal_F_000 348.00 _reflns_d_resolution_high 0.7400 _cod_data_source_file bv4016Isup2.hkl _cod_data_source_block I _shelx_title ' 20Sep17_AP1_P21_a.res in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 135.47 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -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 -7 0 37.91 44.07 12.88 o 2 -7 0 315.98 327.70 19.25 o 3 -7 0 828.68 879.15 31.73 o 4 -7 0 86.81 78.87 9.08 o 0 -6 0 141.60 132.39 11.67 o 1 -6 0 621.47 631.36 24.87 o 2 -6 0 993.31 1055.09 29.47 o 3 -6 0 27.88 29.48 5.14 o 4 -6 0 233.41 227.46 13.11 o 5 -6 0 101.99 88.74 9.36 o 6 -6 0 78.27 82.54 9.61 o 1 -5 0 78.86 82.25 4.68 o 2 -5 0 1608.58 1650.04 52.95 o 3 -5 0 1327.19 1368.82 37.67 o 4 -5 0 75.08 76.43 6.23 o 5 -5 0 362.57 361.27 16.03 o 6 -5 0 278.18 279.03 15.56 o 7 -5 0 71.18 56.84 8.84 o 0 -4 0 1675.38 1697.91 74.59 o 1 -4 0 1687.50 1689.59 48.12 o 2 -4 0 1678.06 1706.70 47.01 o 3 -4 0 897.88 943.51 27.74 o 4 -4 0 181.12 181.00 8.70 o 5 -4 0 574.11 569.44 19.15 o 6 -4 0 341.25 349.63 14.26 o 7 -4 0 698.09 686.66 22.59 o 8 -4 0 167.23 151.41 11.73 o 1 -3 0 2506.01 2497.61 77.74 o 2 -3 0 2021.37 2120.09 53.85 o 3 -3 0 1518.13 1499.77 41.99 o 4 -3 0 1989.33 2010.69 49.57 o 5 -3 0 736.06 717.02 21.51 o 6 -3 0 293.55 292.55 11.82 o 7 -3 0 42.30 42.55 6.23 o 8 -3 0 119.89 122.86 9.61 o 9 -3 0 134.67 130.00 10.56 o 1 -2 0 2452.48 2489.80 69.87 o 2 -2 0 1675.38 1763.86 48.55 o 3 -2 0 731.82 754.41 22.53 o 4 -2 0 490.39 477.90 14.48 o 5 -2 0 1767.93 1646.22 41.16 o 6 -2 0 724.79 683.03 23.11 o 7 -2 0 299.91 289.07 11.54 o 8 -2 0 241.96 243.12 11.81 o 9 -2 0 575.16 572.82 25.69 o 1 -1 0 17058.95 17300.15 478.39 o 2 -1 0 1653.85 1748.66 45.75 o 3 -1 0 1998.71 2127.06 55.91 o 4 -1 0 2515.98 2318.05 55.28 o 5 -1 0 2694.33 2677.69 71.55 o 6 -1 0 32.26 34.57 4.02 o 7 -1 0 95.23 98.04 6.86 o 8 -1 0 17.88 27.59 6.63 o 9 -1 0 12.80 10.91 6.95 o 1 0 0 153.76 133.76 8.46 o 2 0 0 4472.15 4137.17 99.86 o 3 0 0 858.85 825.24 23.38 o 4 0 0 675.77 799.52 21.21 o 5 0 0 2071.49 2363.83 58.86 o 6 0 0 1187.79 1340.01 38.26 o 7 0 0 227.82 245.43 12.87 o 8 0 0 542.53 627.12 28.33 o 9 0 0 224.81 264.75 15.01 o 1 1 0 18351.06 18902.85 404.56 o 2 1 0 1608.67 1674.79 41.74 o 3 1 0 1962.64 2019.58 55.72 o 4 1 0 2586.21 2130.13 54.84 o 5 1 0 2728.83 2572.36 72.77 o 6 1 0 13.13 7.98 5.84 o 7 1 0 90.88 113.03 9.67 o 8 1 0 6.33 10.15 7.24 o 9 1 0 23.11 23.77 8.31 o 0 2 0 11916.79 12128.86 411.55 o 1 2 0 2271.77 2277.93 49.34 o 2 2 0 1791.65 1844.39 38.43 o 3 2 0 822.52 841.19 19.02 o 4 2 0 586.76 574.28 16.39 o 5 2 0 1642.82 1560.97 125.35 o 6 2 0 902.94 783.19 39.47 o 7 2 0 335.54 281.15 23.65 o 8 2 0 184.81 203.89 17.95 o 9 2 0 485.77 520.55 30.23 o 1 3 0 2626.15 2658.61 51.96 o 2 3 0 1874.88 1921.41 42.59 o 3 3 0 1641.84 1568.01 35.78 o 4 3 0 1941.02 1946.15 54.50 o 5 3 0 864.47 872.42 24.56 o 6 3 0 222.97 214.31 11.82 o 7 3 0 62.97 42.98 9.06 o 8 3 0 85.82 70.20 18.45 o 9 3 0 138.90 148.15 24.24 o 0 4 0 1633.09 1606.22 44.45 o 1 4 0 1558.74 1521.78 30.41 o 2 4 0 1803.24 1739.92 37.45 o 3 4 0 1003.83 1004.99 25.83 o 4 4 0 213.74 202.50 8.85 o 5 4 0 627.32 596.61 19.57 o 6 4 0 312.00 304.73 20.65 o 7 4 0 648.73 488.46 40.83 o 8 4 0 201.77 150.23 24.12 o 1 5 0 54.33 52.74 3.75 o 2 5 0 1741.79 1765.71 47.94 o 3 5 0 1260.70 1249.64 42.10 o 4 5 0 113.69 116.03 10.50 o 5 5 0 344.39 342.91 20.65 o 6 5 0 348.74 350.90 22.41 o 7 5 0 63.02 29.84 16.49 o 0 6 0 122.78 110.56 10.52 o 1 6 0 689.95 670.05 25.51 o 2 6 0 870.97 888.49 29.59 o 3 6 0 26.13 14.08 5.12 o 4 6 0 206.77 185.03 14.47 o 5 6 0 92.90 77.67 12.09 o 6 6 0 84.83 85.84 16.58 o 1 7 0 47.50 48.22 13.61 o 2 7 0 312.96 316.64 23.95 o 3 7 0 813.95 842.73 46.24 o 4 7 0 101.95 105.44 15.43 o -4 -7 1 107.30 100.91 9.71 o -3 -7 1 87.27 89.29 8.96 o -2 -7 1 385.06 413.11 16.55 o -1 -7 1 457.99 525.48 43.11 o 0 -7 1 0.21 2.66 8.11 o 1 -7 1 51.05 62.23 22.01 o 2 -7 1 19.50 19.87 11.33 o 3 -7 1 152.30 149.96 12.90 o 4 -7 1 584.39 599.15 24.55 o -6 -6 1 739.48 768.01 29.60 o -5 -6 1 187.60 196.88 12.53 o -4 -6 1 48.42 48.00 6.11 o -3 -6 1 138.36 135.47 8.85 o -2 -6 1 24.03 19.54 6.16 o -1 -6 1 717.30 745.79 28.40 o 0 -6 1 514.43 533.91 20.07 o 1 -6 1 267.57 250.00 10.42 o 2 -6 1 401.57 408.12 13.39 o 3 -6 1 629.73 663.65 25.04 o 4 -6 1 37.03 38.97 7.16 o 5 -6 1 143.67 145.60 11.17 o 6 -6 1 64.89 55.65 8.89 o -7 -5 1 287.94 282.84 15.81 o -6 -5 1 20.07 24.36 6.17 o -5 -5 1 817.97 837.42 25.86 o -4 -5 1 422.81 427.11 15.41 o -3 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24.47 o -3 -3 1 2289.68 2291.34 58.40 o -2 -3 1 1889.82 1938.59 58.36 o -1 -3 1 340.51 322.18 16.54 o 0 -3 1 1671.39 1729.54 51.78 o 1 -3 1 610.99 644.42 18.92 o 2 -3 1 2979.59 3085.18 79.37 o 3 -3 1 1069.94 1082.47 30.19 o 4 -3 1 2645.63 2708.79 64.01 o 5 -3 1 944.10 925.55 26.80 o 6 -3 1 1470.46 1408.80 40.21 o 7 -3 1 53.46 56.77 6.52 o 8 -3 1 54.31 40.34 7.17 o 9 -3 1 78.70 60.03 13.01 o -9 -2 1 19.50 27.83 8.22 o -8 -2 1 889.80 919.77 30.26 o -7 -2 1 1347.15 1309.61 40.55 o -6 -2 1 1175.95 1118.60 29.33 o -5 -2 1 2243.37 2227.96 62.34 o -4 -2 1 1699.08 1742.88 45.73 o -3 -2 1 1439.11 1517.60 40.64 o -2 -2 1 1729.31 1782.93 47.68 o -1 -2 1 1362.24 1334.98 42.16 o 0 -2 1 1059.63 1151.15 52.84 o 1 -2 1 7962.35 8234.45 206.99 o 2 -2 1 2282.06 2353.60 55.96 o 3 -2 1 345.87 308.86 9.89 o 4 -2 1 126.49 131.51 5.66 o 5 -2 1 515.70 477.04 14.70 o 6 -2 1 371.54 362.56 15.05 o 7 -2 1 1481.88 1494.52 38.03 o 8 -2 1 489.69 492.18 19.47 o 9 -2 1 243.86 263.64 16.46 o -9 -1 1 1011.75 1084.01 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