#------------------------------------------------------------------------------ #$Date: 2016-06-26 05:08:44 +0300 (Sun, 26 Jun 2016) $ #$Revision: 183946 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/35/1543529.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_1543529 _cell_angle_alpha 90.000 _cell_angle_beta 97.369 _cell_angle_gamma 90.000 _cell_length_a 19.1437 _cell_length_b 7.6420 _cell_length_c 13.2619 _exptl_crystal_F_000 904.00 _reflns_d_resolution_high 0.8002 _cod_data_source_file pk4006Isup2.hkl _cod_data_source_block I _shelx_title ' 6658_09_0m_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 369.83 _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 2 0 0 2161.14 1777.17 59.84 o 4 0 0 1862.71 1613.03 54.67 o 6 0 0 2910.06 2522.41 69.37 o 8 0 0 1596.42 1805.86 61.32 o 10 0 0 735.67 559.09 11.58 o 12 0 0 185.87 133.71 4.62 o 14 0 0 254.10 263.23 8.37 o 16 0 0 987.12 994.84 25.20 o 18 0 0 8258.36 8131.27 223.80 o 20 0 0 939.56 978.73 28.55 o 22 0 0 831.21 870.24 42.84 o 1 1 0 150.73 166.43 4.18 o 3 1 0 6578.72 5972.83 127.56 o 5 1 0 705.28 730.18 12.56 o 7 1 0 0.35 -0.72 0.72 o 9 1 0 8327.82 8894.93 133.45 o 11 1 0 1678.71 1702.31 26.20 o 13 1 0 12.59 24.10 1.73 o 15 1 0 803.48 765.48 15.11 o 17 1 0 261.12 251.69 7.96 o 19 1 0 511.50 494.06 13.71 o 21 1 0 319.68 333.01 9.96 o 23 1 0 7.99 9.40 4.18 o 0 2 0 765.04 643.32 18.10 o 2 2 0 746.55 562.30 13.58 o 4 2 0 2652.76 2612.97 46.99 o 6 2 0 11950.32 11539.58 226.75 o 8 2 0 7612.86 7710.81 122.21 o 10 2 0 65.00 110.32 2.85 o 12 2 0 185.46 179.25 4.14 o 14 2 0 3707.96 3593.06 65.27 o 16 2 0 142.95 160.42 6.85 o 18 2 0 118.12 109.28 5.72 o 20 2 0 279.87 239.42 8.00 o 22 2 0 1250.62 1276.96 31.84 o 1 3 0 2502.23 2566.38 61.12 o 3 3 0 626.68 655.77 14.58 o 5 3 0 11578.98 11513.81 243.96 o 7 3 0 670.98 717.79 14.63 o 9 3 0 357.83 334.12 8.11 o 11 3 0 404.65 459.69 10.16 o 13 3 0 136.91 158.93 5.78 o 15 3 0 798.26 758.69 16.26 o 17 3 0 993.61 865.71 22.32 o 19 3 0 487.65 452.62 12.82 o 21 3 0 168.31 215.88 10.71 o 0 4 0 3480.46 3525.98 119.32 o 2 4 0 2073.25 2357.53 45.30 o 4 4 0 120.66 130.13 3.46 o 6 4 0 64.87 49.37 2.69 o 8 4 0 565.54 607.93 14.37 o 10 4 0 24.57 26.03 3.77 o 12 4 0 230.72 248.99 6.59 o 14 4 0 121.11 129.75 4.81 o 16 4 0 744.25 670.45 16.14 o 18 4 0 168.04 171.03 6.85 o 20 4 0 223.08 283.33 11.04 o 1 5 0 609.69 570.48 13.91 o 3 5 0 8.65 9.91 2.05 o 5 5 0 1018.39 1221.57 27.44 o 7 5 0 5264.58 5509.24 107.84 o 9 5 0 1.08 5.29 2.44 o 11 5 0 3594.26 3738.25 73.71 o 13 5 0 82.08 131.18 5.22 o 15 5 0 82.14 86.46 5.82 o 17 5 0 256.65 271.45 10.47 o 19 5 0 246.85 267.25 11.08 o 0 6 0 0.47 -2.50 2.71 o 2 6 0 543.46 540.49 13.67 o 4 6 0 583.94 650.56 14.44 o 6 6 0 55.41 55.68 3.72 o 8 6 0 388.03 385.42 9.68 o 10 6 0 0.01 -0.20 2.67 o 12 6 0 350.56 316.01 9.25 o 14 6 0 154.82 153.01 6.92 o 16 6 0 221.37 217.72 11.73 o 18 6 0 13.34 8.36 5.22 o 1 7 0 315.26 321.25 9.76 o 3 7 0 2981.46 3423.17 74.29 o 5 7 0 579.41 513.22 13.70 o 7 7 0 63.86 61.31 4.50 o 9 7 0 106.17 97.31 5.10 o 11 7 0 66.20 56.47 3.97 o 13 7 0 298.62 303.78 11.36 o 15 7 0 45.97 34.61 5.17 o 0 8 0 1530.46 1737.35 86.72 o 2 8 0 486.97 537.24 14.85 o 4 8 0 244.49 248.73 8.56 o 6 8 0 585.53 615.17 16.57 o 8 8 0 9.44 11.87 2.92 o 10 8 0 128.32 129.96 6.79 o 12 8 0 741.76 946.65 63.73 o 1 9 0 8.96 -6.27 6.27 o 3 9 0 380.09 441.96 25.08 o 5 9 0 18.00 14.63 5.22 o 7 9 0 43.49 30.30 11.49 o -21 1 1 0.19 0.22 2.27 o -19 1 1 8.64 10.97 2.61 o -17 1 1 561.63 634.38 12.85 o -15 1 1 1774.56 1843.42 34.02 o -13 1 1 93.70 96.86 3.19 o -11 1 1 7132.79 7153.63 102.53 o -9 1 1 251.97 263.72 4.37 o -7 1 1 7727.82 7602.56 127.54 o -5 1 1 6837.57 6498.39 97.57 o -3 1 1 18451.09 16371.11 317.52 o -1 1 1 1017.11 885.80 17.27 o 1 1 1 2594.53 2134.41 45.32 o 3 1 1 98.19 125.21 3.27 o 5 1 1 3256.72 3053.08 54.89 o 7 1 1 317.85 343.61 6.81 o 9 1 1 459.85 379.60 6.69 o 11 1 1 1621.67 1639.92 28.44 o 13 1 1 109.24 119.22 3.90 o 15 1 1 427.81 438.69 9.38 o 17 1 1 193.74 180.10 6.39 o 19 1 1 1379.50 1409.23 40.21 o 21 1 1 300.22 309.61 10.04 o 23 1 1 6.24 7.61 2.51 o -22 2 1 420.12 415.27 13.19 o -20 2 1 93.10 87.07 5.43 o -18 2 1 415.81 427.00 10.95 o -16 2 1 1950.33 1991.32 39.74 o -14 2 1 114.48 107.90 3.91 o -12 2 1 120.17 103.33 3.15 o -10 2 1 630.55 672.08 10.45 o -8 2 1 5718.54 5782.73 82.85 o -6 2 1 1489.14 1544.19 30.36 o -4 2 1 784.28 872.54 14.87 o -2 2 1 643.91 699.47 13.86 o 0 2 1 1444.15 1346.27 26.23 o 2 2 1 304.65 356.46 7.10 o 4 2 1 907.24 843.67 16.64 o 6 2 1 349.77 266.30 7.04 o 8 2 1 1034.46 1210.66 20.87 o 10 2 1 2655.86 2988.14 47.79 o 12 2 1 606.83 603.36 10.17 o 14 2 1 1200.26 1120.96 21.15 o 16 2 1 294.01 217.58 6.29 o 18 2 1 1041.31 965.69 24.80 o 20 2 1 229.63 222.75 7.60 o 22 2 1 233.82 218.30 8.07 o -21 3 1 474.68 465.09 14.41 o -19 3 1 15.96 6.21 3.18 o -17 3 1 405.83 365.05 9.93 o -15 3 1 197.84 223.91 6.54 o -13 3 1 876.63 912.36 18.98 o -11 3 1 15.86 12.02 1.83 o -9 3 1 602.52 511.34 10.50 o -7 3 1 386.65 406.54 8.85 o -5 3 1 733.01 717.73 14.50 o -3 3 1 3875.07 3710.50 79.15 o -1 3 1 2097.75 2397.09 51.55 o 1 3 1 4.17 15.28 0.80 o 3 3 1 68.07 77.42 2.25 o 5 3 1 4640.84 5192.49 101.02 o 7 3 1 146.09 141.73 3.88 o 9 3 1 553.46 574.42 13.51 o 11 3 1 2857.97 3006.85 59.15 o 13 3 1 308.39 350.33 8.44 o 15 3 1 1.00 0.68 2.49 o 17 3 1 4.81 3.83 2.59 o 19 3 1 510.80 451.39 11.39 o 21 3 1 5.08 3.85 2.30 o -20 4 1 0.22 5.43 3.00 o -18 4 1 1.09 3.88 2.63 o -16 4 1 242.96 187.48 6.51 o -14 4 1 8.05 10.44 2.34 o -12 4 1 21.75 33.61 2.97 o -10 4 1 253.07 265.90 7.93 o -8 4 1 680.42 667.98 17.23 o -6 4 1 51.81 52.69 3.82 o -4 4 1 474.37 590.20 10.96 o -2 4 1 498.91 432.34 9.66 o 0 4 1 3338.91 3708.98 63.24 o 2 4 1 3075.83 3775.98 68.31 o 4 4 1 174.19 171.69 4.90 o 6 4 1 1745.84 1704.42 44.26 o 8 4 1 170.49 150.12 4.84 o 10 4 1 2079.35 2104.15 39.03 o 12 4 1 209.41 171.08 4.92 o 14 4 1 1436.36 1365.13 28.27 o 16 4 1 588.76 596.02 12.78 o 18 4 1 7.95 8.49 3.77 o 20 4 1 52.53 71.59 5.05 o -19 5 1 3.64 1.14 3.38 o -17 5 1 80.56 92.10 5.65 o -15 5 1 55.34 70.30 5.14 o -13 5 1 1187.61 1152.14 24.29 o -11 5 1 135.92 126.81 4.84 o -9 5 1 262.76 298.37 8.43 o -7 5 1 601.74 612.05 13.53 o -5 5 1 78.06 109.10 4.59 o -3 5 1 15.01 19.29 2.18 o -1 5 1 25.11 23.25 4.83 o 1 5 1 32.28 52.49 3.27 o 3 5 1 19.12 21.78 2.21 o 5 5 1 3633.14 3808.96 82.14 o 7 5 1 281.84 261.14 7.14 o 9 5 1 940.45 952.04 19.94 o 11 5 1 2332.33 2334.37 43.15 o 13 5 1 1763.38 1569.20 29.55 o 15 5 1 36.79 27.25 3.17 o 17 5 1 179.35 190.25 8.05 o 19 5 1 1.69 8.78 3.48 o -18 6 1 248.42 285.24 18.81 o -16 6 1 185.59 212.01 9.07 o -14 6 1 1.25 -3.04 3.04 o -12 6 1 173.09 202.96 6.64 o -10 6 1 382.15 343.19 10.85 o -8 6 1 0.66 6.71 2.59 o -6 6 1 7547.34 7892.56 154.05 o -4 6 1 118.79 140.25 6.28 o -2 6 1 49.21 68.86 4.31 o 0 6 1 1506.22 1520.77 33.79 o 2 6 1 28.96 38.05 3.48 o 4 6 1 1743.30 1930.52 38.88 o 6 6 1 1521.70 1458.48 27.69 o 8 6 1 234.04 231.88 6.99 o 10 6 1 243.45 202.46 6.70 o 12 6 1 100.93 118.02 6.72 o 14 6 1 535.98 564.21 13.87 o 16 6 1 76.71 80.00 8.48 o 18 6 1 9.41 1.04 5.22 o -15 7 1 350.89 443.92 17.26 o -13 7 1 10.33 11.36 4.94 o -11 7 1 17.28 19.64 3.53 o -9 7 1 332.33 359.83 9.94 o -7 7 1 0.01 6.48 2.96 o -5 7 1 463.00 474.23 17.36 o -3 7 1 1993.74 2169.97 47.74 o -1 7 1 32.33 29.28 3.13 o 1 7 1 13.08 6.98 3.77 o 3 7 1 3928.44 4019.69 86.91 o 5 7 1 23.06 11.66 3.00 o 7 7 1 0.17 6.83 3.14 o 9 7 1 41.68 57.62 4.59 o 11 7 1 263.90 290.31 10.09 o 13 7 1 188.48 185.52 12.97 o 15 7 1 348.37 376.00 33.43 o -12 8 1 90.57 121.20 12.54 o -10 8 1 242.04 288.88 10.25 o -8 8 1 33.85 35.30 3.13 o -6 8 1 328.06 299.58 9.50 o -4 8 1 95.35 88.53 6.37 o -2 8 1 0.65 7.76 3.45 o 0 8 1 51.07 44.53 7.29 o 2 8 1 206.14 289.22 9.50 o 4 8 1 381.87 486.49 13.69 o 6 8 1 725.07 814.32 21.15 o 8 8 1 28.18 33.62 3.71 o 10 8 1 0.19 -0.12 5.75 o 12 8 1 1016.90 1143.79 42.32 o -7 9 1 7.11 8.59 6.17 o -5 9 1 2.60 5.22 6.27 o -3 9 1 7.88 16.72 6.27 o -1 9 1 523.89 867.11 45.97 o -22 0 2 126.48 130.60 9.40 o -20 0 2 352.87 393.07 13.34 o -18 0 2 590.17 602.46 18.70 o -16 0 2 218.98 204.47 8.45 o -14 0 2 2085.58 2330.03 76.04 o -12 0 2 1518.59 1631.56 42.91 o -10 0 2 3818.07 3572.18 76.44 o -8 0 2 1652.10 1736.05 48.26 o -6 0 2 603.98 588.05 16.68 o -4 0 2 5010.13 4683.64 111.14 o -2 0 2 2412.94 1783.17 61.32 o 0 0 2 1129.25 889.36 31.77 o 2 0 2 30.04 71.77 3.02 o 4 0 2 794.31 850.37 23.53 o 6 0 2 131.37 74.18 3.69 o 8 0 2 18.70 15.18 4.70 o 10 0 2 1714.28 1716.65 41.79 o 12 0 2 898.50 972.36 24.64 o 14 0 2 6.92 5.87 2.38 o 16 0 2 38.36 47.87 3.79 o 18 0 2 2474.35 2577.48 71.98 o 20 0 2 1.50 -0.45 4.82 o 22 0 2 1546.83 1783.32 85.68 o -23 1 2 22.23 4.18 13.58 o -21 1 2 219.15 215.86 7.15 o -19 1 2 1444.00 1427.52 31.68 o -17 1 2 3633.91 3419.15 62.40 o -15 1 2 758.13 778.51 15.23 o -13 1 2 264.39 266.47 5.71 o -11 1 2 45.31 52.13 2.08 o -9 1 2 316.13 370.39 5.98 o -7 1 2 4785.41 4246.57 60.91 o -5 1 2 4338.24 4392.28 66.05 o -3 1 2 45240.26 38211.61 738.99 o -1 1 2 669.93 564.75 11.09 o 1 1 2 29200.54 25657.68 497.39 o 3 1 2 1761.35 1778.17 34.62 o 5 1 2 1197.73 1292.94 22.02 o 7 1 2 1783.64 1847.11 31.35 o 9 1 2 688.20 742.64 11.72 o 11 1 2 1.39 -0.70 1.48 o 13 1 2 42.78 34.14 3.37 o 15 1 2 9611.72 9280.60 167.05 o 17 1 2 1234.04 1230.67 25.09 o 19 1 2 1576.04 1564.67 31.55 o 21 1 2 409.91 400.79 16.19 o 23 1 2 1.46 3.40 3.13 o -22 2 2 458.25 413.75 15.51 o -20 2 2 198.47 242.08 8.83 o -18 2 2 1187.76 1081.54 24.38 o -16 2 2 1533.11 1453.46 29.43 o -14 2 2 982.58 991.21 18.96 o -12 2 2 2778.94 3002.09 48.14 o -10 2 2 475.74 338.30 5.52 o -8 2 2 1073.37 1199.12 19.46 o -6 2 2 259.28 297.46 6.32 o -4 2 2 11337.28 11319.90 219.77 o -2 2 2 254.17 313.41 7.19 o 0 2 2 1117.79 1150.16 24.76 o 2 2 2 197.64 190.52 4.11 o 4 2 2 14399.88 14361.36 241.09 o 6 2 2 11742.83 11451.82 221.55 o 8 2 2 31.06 39.66 1.82 o 10 2 2 1741.24 2124.43 34.25 o 12 2 2 17.49 22.82 1.82 o 14 2 2 173.34 112.97 4.00 o 16 2 2 571.25 465.85 13.02 o 18 2 2 77.73 60.41 4.20 o 20 2 2 29.91 49.97 4.98 o 22 2 2 11.25 7.49 2.67 o -21 3 2 1012.85 1010.64 29.34 o -19 3 2 178.25 158.13 8.47 o -17 3 2 18.15 16.91 3.01 o -15 3 2 61.02 44.47 4.03 o -13 3 2 243.03 222.09 6.04 o -11 3 2 355.11 347.98 8.09 o -9 3 2 6.31 8.27 1.84 o -7 3 2 1140.53 1254.44 27.47 o -5 3 2 3200.26 3196.01 57.77 o -3 3 2 7654.19 7382.20 156.92 o -1 3 2 2689.31 2637.60 56.36 o 1 3 2 85.78 115.20 3.12 o 3 3 2 263.96 264.77 5.95 o 5 3 2 2408.42 2600.62 41.40 o 7 3 2 10.25 26.20 1.74 o 9 3 2 5.92 5.69 2.47 o 11 3 2 10.72 12.65 2.01 o 13 3 2 87.00 73.39 3.68 o 15 3 2 579.56 560.22 14.05 o 17 3 2 171.72 203.07 7.86 o 19 3 2 262.46 250.20 9.97 o 21 3 2 66.83 71.69 9.51 o -20 4 2 76.33 81.74 5.97 o -18 4 2 69.69 62.70 4.62 o -16 4 2 12.11 24.03 2.96 o -14 4 2 514.57 527.83 11.94 o -12 4 2 3224.02 3185.19 62.70 o -10 4 2 879.73 800.87 18.47 o -8 4 2 45.33 41.53 2.88 o -6 4 2 594.78 534.32 18.32 o -4 4 2 2804.19 2844.89 45.73 o -2 4 2 2127.80 2247.22 52.24 o 0 4 2 2655.15 2550.50 40.70 o 2 4 2 1695.19 1974.95 31.95 o 4 4 2 32.42 46.73 2.22 o 6 4 2 76.06 75.27 2.94 o 8 4 2 2494.21 2266.97 39.19 o 10 4 2 2919.60 2904.33 57.43 o 12 4 2 0.21 0.15 1.88 o 14 4 2 147.20 97.32 4.06 o 16 4 2 57.90 67.64 4.17 o 18 4 2 92.77 91.22 4.35 o 20 4 2 24.82 41.80 4.08 o -19 5 2 244.89 243.83 14.87 o -17 5 2 216.84 233.65 9.06 o -15 5 2 1536.90 1503.73 30.69 o -13 5 2 102.09 103.00 5.59 o -11 5 2 1358.41 1397.88 28.48 o -9 5 2 464.84 485.10 12.25 o -7 5 2 631.21 713.17 15.46 o -5 5 2 16.25 24.06 2.49 o -3 5 2 60.06 70.42 5.07 o -1 5 2 287.49 268.78 8.07 o 1 5 2 3303.34 3280.99 79.01 o 3 5 2 1240.06 1255.34 25.81 o 5 5 2 74.46 66.94 3.56 o 7 5 2 0.06 3.54 1.84 o 9 5 2 1100.18 1159.56 24.16 o 11 5 2 64.63 83.91 4.24 o 13 5 2 987.34 830.79 16.53 o 15 5 2 244.51 252.07 10.28 o 17 5 2 35.56 26.50 3.49 o 19 5 2 100.45 121.05 7.91 o -18 6 2 10.53 13.58 7.31 o -16 6 2 6.18 4.06 5.14 o -14 6 2 406.71 374.33 10.42 o -12 6 2 12.07 9.56 2.98 o -10 6 2 489.40 510.16 13.45 o -8 6 2 197.12 222.57 7.20 o -6 6 2 7902.66 7845.92 167.65 o -4 6 2 416.30 376.26 11.42 o -2 6 2 29.75 46.69 6.99 o 0 6 2 5.59 7.49 1.95 o 2 6 2 972.34 804.40 19.00 o 4 6 2 4322.56 4348.80 93.82 o 6 6 2 140.07 168.48 5.93 o 8 6 2 1.36 5.26 3.01 o 10 6 2 98.71 60.19 3.90 o 12 6 2 1697.00 1718.34 34.89 o 14 6 2 70.16 71.93 5.31 o 16 6 2 324.46 366.22 28.21 o -15 7 2 10.24 0.00 9.40 o -13 7 2 37.14 68.74 7.15 o -11 7 2 89.56 106.94 5.25 o -9 7 2 182.76 200.39 9.96 o -7 7 2 67.04 77.14 6.03 o -5 7 2 1385.17 1275.35 30.85 o -3 7 2 1208.18 1205.22 32.73 o -1 7 2 103.30 97.34 5.83 o 1 7 2 2646.47 2929.91 83.11 o 3 7 2 712.14 694.46 21.44 o 5 7 2 7.76 7.43 2.47 o 7 7 2 462.22 513.65 13.40 o 9 7 2 8.00 12.02 2.80 o 11 7 2 563.26 638.16 17.09 o 13 7 2 112.13 104.25 9.55 o 15 7 2 5.11 8.61 11.49 o -12 8 2 55.60 47.02 7.31 o -10 8 2 210.79 193.07 10.89 o -8 8 2 240.25 219.85 7.56 o -6 8 2 39.26 51.36 4.13 o -4 8 2 17.73 42.36 4.60 o -2 8 2 861.96 902.07 32.42 o 0 8 2 689.86 741.90 33.03 o 2 8 2 28.38 31.91 4.14 o 4 8 2 113.64 149.04 6.20 o 6 8 2 593.21 641.32 17.21 o 8 8 2 16.83 15.61 3.51 o 10 8 2 156.35 156.51 10.45 o 12 8 2 21.26 53.29 8.36 o -7 9 2 7.00 -6.27 7.31 o -5 9 2 169.49 180.76 12.54 o -3 9 2 395.21 492.12 27.17 o -1 9 2 215.10 255.98 16.72 o 1 9 2 3.81 3.13 5.22 o -23 1 3 536.31 449.28 25.08 o -21 1 3 1308.26 1236.98 30.43 o -19 1 3 222.58 247.55 7.46 o -17 1 3 849.97 836.41 22.61 o -15 1 3 572.94 557.18 12.30 o -13 1 3 267.87 250.47 5.62 o -11 1 3 1274.61 1354.59 19.95 o -9 1 3 1401.59 1325.93 18.67 o -7 1 3 639.07 617.29 9.28 o -5 1 3 12110.51 11231.33 188.54 o -3 1 3 32582.79 28038.20 469.94 o -1 1 3 517.64 554.98 10.27 o 1 1 3 18464.64 17950.64 301.63 o 3 1 3 232.64 304.03 5.54 o 5 1 3 0.15 -0.32 0.65 o 7 1 3 11187.04 11782.35 197.73 o 9 1 3 2003.28 2217.22 32.30 o 11 1 3 704.53 751.60 14.53 o 13 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