#------------------------------------------------------------------------------ #$Date: 2016-05-28 05:21:32 +0300 (Sat, 28 May 2016) $ #$Revision: 183131 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/33/1543368.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_1543368 _cell_angle_alpha 90.000 _cell_angle_beta 93.864 _cell_angle_gamma 90.000 _cell_length_a 14.1925 _cell_length_b 11.9122 _cell_length_c 21.2529 _exptl_crystal_F_000 1748.00 _reflns_d_resolution_high 0.8570 _cod_data_source_file sj4035Isup2.hkl _cod_data_source_block I _shelx_title ' d in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 430.89 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 4179.32 4070.34 351.51 o 6 0 0 33286.47 34577.18 1987.89 o 8 0 0 19293.14 18613.31 1450.12 o 10 0 0 11645.01 12072.39 1008.67 o 12 0 0 150.12 153.16 54.49 o 14 0 0 930.07 1184.22 181.24 o 16 0 0 359.84 619.52 190.69 o 2 1 0 486.69 514.23 18.58 o 3 1 0 15482.40 15245.77 334.67 o 4 1 0 6571.28 6436.94 186.92 o 5 1 0 4200.25 3967.76 190.60 o 6 1 0 164.38 201.55 23.59 o 7 1 0 19375.80 19013.21 997.13 o 8 1 0 881.90 1020.12 55.14 o 9 1 0 175.04 368.11 39.11 o 10 1 0 1.53 14.06 19.15 o 11 1 0 3473.53 3644.88 137.99 o 12 1 0 77.34 95.48 37.88 o 13 1 0 147.74 62.57 34.99 o 14 1 0 90.95 131.29 48.86 o 15 1 0 3664.62 5513.26 195.41 o 16 1 0 118.21 98.83 62.19 o 0 2 0 42686.99 13134.21 277.33 o 1 2 0 1629.51 1745.63 28.54 o 2 2 0 7308.49 7406.87 109.72 o 3 2 0 33.03 65.87 11.29 o 4 2 0 2272.81 1984.50 92.40 o 5 2 0 2872.12 2475.55 88.68 o 6 2 0 1526.37 1383.29 39.94 o 7 2 0 7325.82 7607.66 333.87 o 8 2 0 466.59 307.96 30.22 o 9 2 0 823.98 957.59 55.69 o 10 2 0 1704.12 1698.59 114.58 o 11 2 0 2001.50 2106.19 89.58 o 12 2 0 1633.67 1621.37 82.65 o 13 2 0 262.06 352.43 59.49 o 14 2 0 88.35 168.95 50.61 o 15 2 0 125.45 96.20 73.62 o 16 2 0 72.72 66.23 56.09 o 1 3 0 131322.97 165165.34 5160.28 o 2 3 0 9913.56 9832.90 160.71 o 3 3 0 9501.90 8681.99 255.74 o 4 3 0 13063.04 13135.13 525.51 o 5 3 0 1207.45 1182.28 40.80 o 6 3 0 275.73 273.81 22.41 o 7 3 0 3799.34 3540.41 142.90 o 8 3 0 356.19 416.42 32.68 o 9 3 0 7509.05 6918.51 363.43 o 10 3 0 19.92 34.11 24.14 o 11 3 0 531.12 467.51 48.78 o 12 3 0 182.79 190.30 42.58 o 13 3 0 506.73 550.81 64.57 o 14 3 0 39.37 -16.72 39.10 o 15 3 0 2.46 40.80 42.70 o 16 3 0 32.21 12.46 52.97 o 0 4 0 6153.03 5502.17 151.30 o 1 4 0 1822.39 1642.90 42.03 o 2 4 0 10810.73 10315.53 145.71 o 3 4 0 7284.58 7231.67 165.12 o 4 4 0 426.61 410.52 23.55 o 5 4 0 988.32 1093.50 60.33 o 6 4 0 20945.98 20253.82 720.52 o 7 4 0 3214.38 3123.66 169.55 o 8 4 0 4084.22 4209.47 222.35 o 9 4 0 1209.63 1295.98 60.34 o 10 4 0 159.70 141.68 33.12 o 11 4 0 726.67 741.53 64.49 o 12 4 0 1149.51 1118.97 85.92 o 13 4 0 3.94 35.59 34.60 o 14 4 0 2443.67 3196.55 157.60 o 15 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0 1934.44 1913.15 91.50 o 6 7 0 61.06 40.08 19.55 o 7 7 0 1148.45 1208.83 65.84 o 8 7 0 1168.66 1157.16 63.56 o 9 7 0 103.87 129.95 27.61 o 10 7 0 18.33 29.37 18.77 o 11 7 0 305.68 317.70 37.46 o 12 7 0 86.13 115.58 30.88 o 13 7 0 94.29 42.71 28.34 o 14 7 0 25.15 47.84 34.21 o 0 8 0 4010.96 3800.20 192.17 o 1 8 0 856.45 870.03 66.73 o 2 8 0 541.36 445.60 46.33 o 3 8 0 1.42 16.66 30.81 o 4 8 0 2.41 -21.52 32.26 o 5 8 0 94.05 108.23 37.92 o 6 8 0 579.22 543.34 60.34 o 7 8 0 224.19 171.33 46.41 o 8 8 0 2806.74 2903.25 124.35 o 9 8 0 44.43 52.41 20.94 o 10 8 0 1320.18 1290.74 56.64 o 11 8 0 452.46 452.22 47.89 o 12 8 0 743.21 822.90 130.63 o 13 8 0 29.11 20.67 42.35 o 1 9 0 1664.75 1551.48 39.31 o 2 9 0 26.81 44.84 31.06 o 3 9 0 1495.76 1703.88 115.65 o 4 9 0 46.80 12.55 52.54 o 5 9 0 694.80 798.28 75.96 o 6 9 0 243.93 292.65 65.17 o 7 9 0 1704.02 1838.86 151.19 o 8 9 0 174.23 144.16 58.20 o 9 9 0 522.01 502.02 77.50 o 10 9 0 7.63 -65.02 65.02 o 11 9 0 2.04 14.77 20.34 o 12 9 0 11.32 11.16 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5 13 0 109.46 256.03 93.89 o -15 0 1 11.66 19.51 49.57 o -13 0 1 5548.17 7321.27 274.87 o -11 0 1 1435.27 1790.68 121.78 o -9 0 1 1622.82 1718.23 150.77 o -7 0 1 1185.46 1067.62 73.12 o -5 0 1 7209.09 6438.42 444.27 o -3 0 1 15049.72 13758.21 602.02 o 3 0 1 75.69 119.55 13.22 o 5 0 1 65193.84 64184.82 4369.04 o 7 0 1 69.89 131.51 47.58 o 9 0 1 18947.28 19269.54 1736.63 o 11 0 1 1830.43 2227.57 333.44 o 13 0 1 987.59 1047.04 112.12 o 15 0 1 376.56 175.61 261.86 o -16 1 1 277.49 438.98 75.31 o -15 1 1 215.36 243.17 56.60 o -14 1 1 604.65 710.75 77.47 o -13 1 1 1315.48 2036.52 106.68 o -12 1 1 77.92 -2.70 33.74 o -11 1 1 404.68 532.73 50.99 o -10 1 1 12991.86 14641.23 709.28 o -9 1 1 726.51 666.61 45.63 o -8 1 1 1141.30 1247.01 76.32 o -7 1 1 5892.15 6068.26 298.53 o -6 1 1 51920.84 52660.16 2525.69 o -5 1 1 6473.16 5776.51 246.70 o -4 1 1 434.10 480.38 29.42 o -3 1 1 25279.35 24714.57 672.10 o -2 1 1 5204.10 4795.87 135.74 o 2 1 1 7193.60 7010.55 93.84 o 3 1 1 33.72 12.92 6.72 o 4 1 1 7273.23 7189.45 178.58 o 5 1 1 1093.66 1137.93 45.73 o 6 1 1 14228.04 13959.80 556.93 o 7 1 1 1878.04 1949.98 78.16 o 8 1 1 548.65 528.22 35.73 o 9 1 1 14.92 10.14 19.37 o 10 1 1 1429.31 1358.67 82.57 o 11 1 1 32.35 45.96 27.07 o 12 1 1 1101.41 1247.77 81.17 o 13 1 1 6.94 71.85 41.89 o 14 1 1 662.98 702.58 88.29 o 15 1 1 10.73 1.61 31.78 o 16 1 1 176.34 152.76 185.62 o -16 2 1 18.85 -44.25 55.85 o -15 2 1 179.50 245.73 57.48 o -14 2 1 284.51 416.31 68.88 o -13 2 1 719.07 1024.82 75.77 o -12 2 1 1699.73 2073.43 96.89 o -11 2 1 134.88 188.89 35.69 o -10 2 1 3915.29 4346.83 240.61 o -9 2 1 5303.11 5128.19 235.53 o -8 2 1 13.95 30.12 17.26 o -7 2 1 10407.64 9935.37 405.13 o -6 2 1 13.76 58.86 13.47 o -5 2 1 96.64 99.95 12.67 o -4 2 1 10774.76 10004.58 350.96 o -3 2 1 150.50 83.05 8.61 o -2 2 1 9242.97 9270.33 144.05 o -1 2 1 1305.07 930.50 25.81 o 0 2 1 3323.04 3219.77 94.60 o 1 2 1 3.45 10.14 6.50 o 2 2 1 2546.00 2322.34 41.49 o 3 2 1 6174.64 5999.90 139.07 o 4 2 1 4119.72 3881.12 151.06 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6195.98 6628.94 351.08 o 11 5 1 1556.39 1724.95 113.84 o 12 5 1 481.40 597.80 71.30 o 13 5 1 34.61 41.40 40.31 o 14 5 1 447.41 128.90 118.12 o 15 5 1 0.34 61.73 61.42 o -14 6 1 482.95 290.80 184.28 o -13 6 1 57.17 51.70 28.73 o -12 6 1 1145.02 1341.54 105.66 o -11 6 1 119.90 126.60 35.94 o -10 6 1 44.22 43.37 24.83 o -9 6 1 521.68 456.51 32.74 o -8 6 1 230.89 253.58 27.28 o -7 6 1 2785.08 2515.87 144.75 o -6 6 1 7261.18 6953.07 359.15 o -5 6 1 3022.16 2923.45 121.17 o -4 6 1 2450.93 2152.73 162.31 o -3 6 1 171.29 127.30 9.06 o -2 6 1 61.66 71.43 12.92 o -1 6 1 3378.15 3048.33 93.46 o 0 6 1 351.98 288.90 41.81 o 1 6 1 486.75 342.12 40.26 o 2 6 1 309.67 324.49 33.99 o 3 6 1 3265.96 2953.45 84.12 o 4 6 1 2159.24 1810.33 70.32 o 5 6 1 48.68 53.80 14.77 o 6 6 1 442.74 392.66 31.51 o 7 6 1 1552.64 1382.33 98.94 o 8 6 1 346.58 347.91 34.79 o 9 6 1 158.16 152.28 27.07 o 10 6 1 57.35 101.55 24.73 o 11 6 1 414.47 535.44 44.19 o 12 6 1 124.07 210.89 44.22 o 13 6 1 6.28 -2.12 29.13 o 14 6 1 9.01 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