#------------------------------------------------------------------------------ #$Date: 2016-07-27 04:33:33 +0300 (Wed, 27 Jul 2016) $ #$Revision: 184680 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/37/1543739.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_1543739 _cell_angle_alpha 90.000 _cell_angle_beta 92.820 _cell_angle_gamma 90.000 _cell_length_a 12.4962 _cell_length_b 12.8055 _cell_length_c 17.6834 _exptl_crystal_F_000 1312.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file su4063Isup2.hkl _cod_data_source_block I _shelx_title ' JKR133J in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 276.69 _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 2 0 0 797.51 847.01 14.16 o 4 0 0 451.04 306.46 15.06 o 6 0 0 411.85 397.80 21.95 o 8 0 0 8728.44 9076.03 139.29 o 10 0 0 1186.16 1217.77 79.48 o 12 0 0 2771.63 2755.69 115.70 o 14 0 0 229.45 203.07 78.08 o 1 1 0 1998.57 1445.67 74.95 o 2 1 0 87.78 81.23 4.91 o 3 1 0 2487.89 2337.38 22.55 o 4 1 0 19025.57 19193.12 145.86 o 5 1 0 4664.47 4965.19 45.18 o 6 1 0 871.47 899.55 21.45 o 7 1 0 4366.45 4537.27 47.23 o 8 1 0 9254.00 9259.50 93.04 o 9 1 0 246.79 298.19 30.70 o 10 1 0 227.10 204.68 37.20 o 11 1 0 2621.56 2356.46 68.42 o 12 1 0 491.46 512.33 48.27 o 13 1 0 221.06 258.44 59.40 o 14 1 0 178.77 44.92 74.11 o 0 2 0 26.21 12.40 5.61 o 1 2 0 15858.71 16420.67 123.36 o 2 2 0 25769.37 26879.47 193.26 o 3 2 0 41521.75 43737.54 325.20 o 4 2 0 4156.16 4121.17 36.19 o 5 2 0 2765.33 2715.96 29.72 o 6 2 0 1403.18 1467.15 24.87 o 7 2 0 2055.89 2037.96 31.17 o 8 2 0 5.87 48.52 20.53 o 9 2 0 1562.64 1565.70 53.28 o 10 2 0 0.39 10.68 33.60 o 11 2 0 23.28 45.84 47.30 o 12 2 0 182.51 176.59 57.59 o 13 2 0 30.86 0.00 58.66 o 14 2 0 44.38 0.00 61.30 o 1 3 0 47980.86 47890.61 450.31 o 2 3 0 830.78 782.93 14.42 o 3 3 0 2026.48 1942.58 21.38 o 4 3 0 1607.20 1563.16 21.22 o 5 3 0 8406.54 8394.97 70.44 o 6 3 0 2393.12 2523.58 31.76 o 7 3 0 5078.25 5234.01 52.91 o 8 3 0 6962.61 6987.23 82.93 o 9 3 0 286.75 265.29 37.03 o 10 3 0 1203.01 1119.51 57.09 o 11 3 0 2380.23 2352.43 123.32 o 12 3 0 357.11 341.18 53.90 o 13 3 0 250.57 215.18 67.09 o 14 3 0 101.67 0.00 68.64 o 0 4 0 36718.46 35534.71 419.97 o 1 4 0 462.47 573.61 11.50 o 2 4 0 144.47 162.59 8.75 o 3 4 0 2170.22 2015.98 23.89 o 4 4 0 5567.51 5979.91 51.96 o 5 4 0 2315.08 2147.11 28.35 o 6 4 0 3505.58 3771.19 41.02 o 7 4 0 3157.86 3342.83 56.53 o 8 4 0 750.57 815.95 32.82 o 9 4 0 1754.20 1649.82 54.50 o 10 4 0 267.21 266.25 40.53 o 11 4 0 3.51 0.00 49.95 o 12 4 0 1599.23 1556.90 99.54 o 13 4 0 226.46 249.56 71.14 o 14 4 0 0.85 0.00 79.63 o 1 5 0 737.14 708.14 15.49 o 2 5 0 0.56 7.13 8.94 o 3 5 0 11605.56 12277.88 97.49 o 4 5 0 9893.23 9674.01 78.98 o 5 5 0 38.12 46.11 14.28 o 6 5 0 2852.19 3017.86 40.30 o 7 5 0 1633.65 1681.87 40.82 o 8 5 0 3180.07 3069.82 53.73 o 9 5 0 1232.94 1249.77 52.16 o 10 5 0 410.02 453.42 40.92 o 11 5 0 688.78 719.00 60.06 o 12 5 0 319.04 324.94 58.88 o 13 5 0 23.41 0.00 67.96 o 14 5 0 66.64 28.54 79.38 o 0 6 0 103.29 57.65 15.82 o 1 6 0 518.00 529.10 15.94 o 2 6 0 924.36 989.37 18.37 o 3 6 0 21495.01 22146.17 170.45 o 4 6 0 608.25 627.73 18.47 o 5 6 0 683.92 627.38 20.29 o 6 6 0 1.56 9.73 18.56 o 7 6 0 3337.39 3197.11 52.15 o 8 6 0 1346.86 1295.53 41.90 o 9 6 0 4067.38 3816.73 74.22 o 10 6 0 150.58 140.02 43.43 o 11 6 0 2.39 0.00 54.52 o 12 6 0 353.89 172.10 57.25 o 13 6 0 297.17 333.06 80.69 o 1 7 0 16169.02 16056.91 130.38 o 2 7 0 1289.16 1388.91 22.40 o 3 7 0 1075.76 1105.44 21.86 o 4 7 0 2458.41 2516.87 32.47 o 5 7 0 1183.81 1040.78 28.03 o 6 7 0 545.20 585.41 27.77 o 7 7 0 3854.53 3860.16 58.95 o 8 7 0 0.47 32.71 26.45 o 9 7 0 28.77 53.30 36.81 o 10 7 0 1177.42 1073.42 64.66 o 11 7 0 751.51 888.13 65.49 o 12 7 0 102.45 51.23 75.35 o 13 7 0 194.93 151.55 72.91 o 0 8 0 1734.91 1795.69 63.91 o 1 8 0 1132.83 1070.16 25.33 o 2 8 0 822.66 785.08 18.63 o 3 8 0 63.70 41.75 14.32 o 4 8 0 58.24 55.62 17.54 o 5 8 0 180.49 242.84 20.81 o 6 8 0 106.18 69.54 24.63 o 7 8 0 489.40 440.84 30.46 o 8 8 0 22.15 25.22 30.47 o 9 8 0 579.67 591.49 52.36 o 10 8 0 336.71 368.23 67.80 o 11 8 0 474.40 376.89 73.15 o 12 8 0 93.28 64.15 68.16 o 1 9 0 630.17 615.68 19.34 o 2 9 0 101.03 71.86 14.55 o 3 9 0 1352.41 1317.92 30.26 o 4 9 0 2769.83 2609.09 39.79 o 5 9 0 239.64 261.37 24.32 o 6 9 0 7.69 4.70 26.16 o 7 9 0 19.09 21.18 29.39 o 8 9 0 2345.39 2373.02 65.53 o 9 9 0 99.72 105.51 58.48 o 10 9 0 12.54 0.00 65.63 o 11 9 0 28.55 0.00 72.39 o 0 10 0 5933.55 5887.18 87.80 o 1 10 0 592.83 603.58 22.25 o 2 10 0 2472.03 2327.96 47.22 o 3 10 0 107.43 93.96 16.87 o 4 10 0 801.88 840.16 30.80 o 5 10 0 834.50 882.72 51.98 o 6 10 0 5.66 60.22 32.91 o 7 10 0 15.07 0.00 49.58 o 8 10 0 1554.09 1419.45 76.54 o 9 10 0 8.73 6.10 61.30 o 10 10 0 58.58 0.00 102.10 o 11 10 0 10.75 0.00 106.74 o 1 11 0 6.17 0.00 16.09 o 2 11 0 63.06 27.66 21.43 o 3 11 0 1184.82 1251.02 51.39 o 4 11 0 58.74 91.29 26.48 o 5 11 0 115.07 98.82 49.52 o 6 11 0 657.53 634.42 138.23 o 7 11 0 368.50 312.54 79.39 o 8 11 0 220.58 177.05 141.33 o 9 11 0 21.00 0.00 131.65 o 10 11 0 17.86 81.51 107.26 o 0 12 0 1802.94 1827.38 63.39 o 1 12 0 302.46 243.12 29.61 o 2 12 0 46.25 90.11 37.28 o 3 12 0 246.28 225.26 40.33 o 4 12 0 17.47 52.40 39.06 o 5 12 0 4.47 25.73 91.77 o 6 12 0 199.75 208.15 76.38 o 7 12 0 3.13 67.16 194.77 o 8 12 0 194.83 316.04 90.18 o 9 12 0 392.53 353.21 102.19 o 1 13 0 1177.78 1147.96 65.17 o 2 13 0 82.69 49.38 40.29 o 3 13 0 185.49 202.73 42.03 o 4 13 0 268.70 280.69 48.25 o 5 13 0 665.77 706.51 58.90 o 6 13 0 83.48 82.48 123.13 o 7 13 0 84.94 106.66 159.53 o 0 14 0 244.34 186.56 59.56 o 1 14 0 17.36 0.00 40.81 o 2 14 0 0.41 0.00 50.93 o 3 14 0 197.95 167.46 42.31 o 4 14 0 11.92 13.32 72.50 o 5 14 0 564.43 550.10 58.72 o 1 15 0 37.62 0.00 54.59 o 2 15 0 156.88 65.64 57.92 o -13 0 1 54.06 2.08 95.11 o -11 0 1 3234.43 3241.51 104.38 o -9 0 1 77.25 56.96 46.68 o -7 0 1 6282.27 6308.65 84.51 o -5 0 1 1991.08 1713.07 32.45 o -3 0 1 23136.14 23185.80 245.63 o 1 0 1 2814.65 1830.99 103.40 o 3 0 1 4383.12 4273.86 51.31 o 5 0 1 11336.75 10808.11 122.96 o 7 0 1 1073.24 1105.37 34.78 o 9 0 1 33.02 0.00 47.59 o 11 0 1 599.11 581.41 67.43 o 13 0 1 283.77 290.85 77.69 o -14 1 1 18.77 0.00 80.58 o -13 1 1 24.16 0.00 62.63 o -12 1 1 27.83 108.10 55.09 o -11 1 1 123.54 125.69 47.63 o -10 1 1 28.85 91.13 34.53 o -9 1 1 1182.88 1118.47 47.59 o -8 1 1 6.99 69.77 19.55 o -7 1 1 2451.92 2442.00 33.34 o -6 1 1 3218.07 3117.77 34.51 o -5 1 1 37.29 47.85 10.42 o -4 1 1 185.69 177.33 10.33 o -3 1 1 10374.45 10766.07 87.25 o -2 1 1 1592.80 1443.68 16.33 o -1 1 1 765.47 691.25 10.53 o 1 1 1 8465.73 8290.35 134.28 o 2 1 1 818.14 827.85 9.66 o 3 1 1 1758.54 1717.49 17.92 o 4 1 1 643.52 817.07 15.35 o 5 1 1 4343.86 4486.15 41.51 o 6 1 1 611.24 655.56 19.51 o 7 1 1 1462.29 1612.53 28.50 o 8 1 1 2560.22 2545.46 46.39 o 9 1 1 1650.90 1590.03 46.40 o 10 1 1 767.72 844.40 48.68 o 11 1 1 0.48 53.12 48.02 o 12 1 1 286.65 316.30 55.34 o 13 1 1 9.15 26.02 51.75 o 14 1 1 405.57 338.24 62.95 o -14 2 1 807.23 773.09 78.77 o -13 2 1 99.38 0.00 64.82 o -12 2 1 0.08 12.12 52.13 o -11 2 1 505.91 512.73 56.75 o -10 2 1 1406.19 1260.57 61.21 o -9 2 1 87.67 77.10 32.37 o -8 2 1 3620.11 3544.57 54.78 o -7 2 1 3091.73 3065.56 38.91 o -6 2 1 35.92 0.00 14.26 o -5 2 1 969.08 1062.21 20.95 o -4 2 1 24388.44 24882.95 196.35 o -3 2 1 1620.71 1782.24 20.56 o -2 2 1 4016.62 4181.25 38.18 o -1 2 1 3484.26 3415.53 30.45 o 0 2 1 91.24 96.61 5.39 o 1 2 1 3298.39 3355.99 27.67 o 2 2 1 12497.14 12721.00 89.63 o 3 2 1 4576.71 5093.38 40.98 o 4 2 1 28796.58 28604.38 206.78 o 5 2 1 432.88 551.05 15.96 o 6 2 1 853.79 817.49 21.24 o 7 2 1 1.75 0.00 15.07 o 8 2 1 5893.25 5599.74 87.49 o 9 2 1 2594.97 2863.59 56.52 o 10 2 1 336.71 326.67 38.02 o 11 2 1 1499.47 1538.85 62.00 o 12 2 1 1201.11 1251.01 61.22 o 13 2 1 243.63 280.85 63.61 o 14 2 1 53.73 7.28 71.65 o -14 3 1 8.66 0.00 70.29 o -13 3 1 194.12 139.77 60.73 o -12 3 1 1463.97 1668.81 82.12 o -11 3 1 692.91 829.43 62.08 o -10 3 1 272.96 332.95 51.53 o -9 3 1 1282.90 1257.17 50.10 o -8 3 1 1380.77 1545.86 42.73 o -7 3 1 1917.93 1948.63 32.47 o -6 3 1 1725.37 1930.71 30.08 o -5 3 1 11487.65 12334.58 99.08 o -4 3 1 14746.03 14414.43 112.60 o -3 3 1 3053.43 2957.93 29.92 o -2 3 1 10700.86 11552.68 93.06 o -1 3 1 1371.96 1522.14 16.21 o 0 3 1 29661.85 29819.23 323.11 o 1 3 1 1427.93 1403.31 15.79 o 2 3 1 13322.48 13702.21 100.80 o 3 3 1 1989.01 2148.01 21.91 o 4 3 1 2152.65 2222.18 25.14 o 5 3 1 60.29 61.12 12.05 o 6 3 1 2622.18 2549.38 31.10 o 7 3 1 133.99 115.61 16.31 o 8 3 1 1272.47 1241.51 36.00 o 9 3 1 512.03 555.17 35.51 o 10 3 1 4.61 3.31 36.64 o 11 3 1 16.68 12.16 48.14 o 12 3 1 227.45 234.84 57.32 o 13 3 1 231.83 238.87 63.73 o 14 3 1 164.57 112.66 71.06 o -14 4 1 0.08 0.00 65.10 o -13 4 1 97.84 102.67 66.15 o -12 4 1 260.54 314.03 58.44 o -11 4 1 878.23 862.60 55.03 o -10 4 1 1159.39 1109.40 55.76 o -9 4 1 53.99 52.15 30.10 o -8 4 1 3339.25 3305.16 54.36 o -7 4 1 6191.47 6101.34 74.82 o -6 4 1 92.97 94.86 15.35 o -5 4 1 2161.79 2118.85 28.14 o -4 4 1 5437.98 5723.75 52.96 o -3 4 1 3170.44 3437.78 34.16 o -2 4 1 16.73 25.92 7.83 o -1 4 1 416.99 359.48 10.16 o 0 4 1 20.23 15.56 7.92 o 1 4 1 27218.70 27557.88 217.38 o 2 4 1 1014.36 1014.74 16.32 o 3 4 1 125.04 138.39 9.13 o 4 4 1 406.80 392.01 13.33 o 5 4 1 10246.17 10105.11 83.27 o 6 4 1 448.09 492.65 18.40 o 7 4 1 1277.77 1295.39 35.70 o 8 4 1 318.32 365.20 29.50 o 9 4 1 667.71 677.19 42.14 o 10 4 1 633.50 657.74 45.06 o 11 4 1 390.09 382.72 53.06 o 12 4 1 259.03 253.58 60.63 o 13 4 1 1247.85 1349.83 88.36 o 14 4 1 52.48 43.91 77.39 o -14 5 1 119.21 0.00 73.95 o -13 5 1 168.91 60.30 70.33 o -12 5 1 178.90 111.97 65.32 o -11 5 1 628.68 606.49 55.11 o -10 5 1 15.44 17.34 36.84 o -9 5 1 119.09 92.56 36.26 o -8 5 1 185.51 207.56 29.23 o -7 5 1 635.26 653.45 28.36 o -6 5 1 480.38 505.75 20.98 o -5 5 1 761.54 708.09 20.99 o -4 5 1 150.19 198.67 14.16 o -3 5 1 29748.26 30663.78 241.90 o -2 5 1 41.62 62.08 9.06 o -1 5 1 2949.69 2935.37 43.16 o 0 5 1 445.67 457.49 11.95 o 1 5 1 136.44 135.47 8.63 o 2 5 1 107.98 97.48 10.11 o 3 5 1 3716.71 3666.05 33.86 o 4 5 1 688.41 847.96 18.97 o 5 5 1 10825.16 10624.83 87.78 o 6 5 1 7.88 31.00 17.16 o 7 5 1 1432.55 1647.00 41.30 o 8 5 1 310.61 300.98 28.34 o 9 5 1 1293.60 1199.57 50.16 o 10 5 1 301.48 318.98 42.19 o 11 5 1 465.27 509.29 57.09 o 12 5 1 21.54 0.00 62.29 o 13 5 1 1.97 0.00 68.05 o -13 6 1 210.27 155.62 71.89 o -12 6 1 588.50 497.05 61.51 o -11 6 1 286.54 318.91 56.58 o -10 6 1 256.70 204.35 43.01 o -9 6 1 61.41 31.56 36.03 o -8 6 1 1962.57 1843.90 46.00 o -7 6 1 3002.43 3028.12 50.50 o -6 6 1 471.53 484.73 25.40 o -5 6 1 1714.01 1705.90 27.72 o -4 6 1 823.85 790.92 21.54 o -3 6 1 6.74 43.90 12.05 o -2 6 1 272.25 193.17 11.34 o -1 6 1 120.97 93.11 10.04 o 0 6 1 1799.44 1933.52 25.08 o 1 6 1 15197.31 15344.13 124.61 o 2 6 1 3555.96 3606.59 37.06 o 3 6 1 1339.69 1559.38 21.64 o 4 6 1 143.99 93.89 12.80 o 5 6 1 1446.90 1583.38 28.69 o 6 6 1 8.29 37.40 20.34 o 7 6 1 185.32 209.10 24.42 o 8 6 1 1456.82 1459.41 51.06 o 9 6 1 443.46 548.69 41.98 o 10 6 1 303.67 289.87 42.61 o 11 6 1 130.45 90.57 55.10 o 12 6 1 57.77 39.79 60.02 o 13 6 1 946.08 916.13 85.89 o -13 7 1 340.76 181.29 79.49 o -12 7 1 693.69 823.08 83.33 o -11 7 1 37.50 56.80 53.28 o -10 7 1 4.95 0.00 51.11 o -9 7 1 310.55 369.14 42.96 o -8 7 1 416.53 443.22 32.68 o -7 7 1 4.18 47.95 26.39 o -6 7 1 1638.53 1705.61 39.86 o -5 7 1 1287.05 1269.99 31.44 o -4 7 1 6214.98 6198.00 58.81 o -3 7 1 138.28 121.49 13.65 o -2 7 1 31.35 14.61 12.04 o -1 7 1 380.65 322.86 14.09 o 0 7 1 15474.33 15376.61 135.88 o 1 7 1 899.74 971.25 18.92 o 2 7 1 225.51 223.95 12.57 o 3 7 1 8.07 0.00 11.49 o 4 7 1 1211.98 1227.23 23.16 o 5 7 1 18.54 15.72 16.48 o 6 7 1 3861.09 3772.51 51.47 o 7 7 1 2.39 0.00 25.91 o 8 7 1 1660.62 1628.60 47.73 o 9 7 1 1836.47 1796.98 64.79 o 10 7 1 279.22 270.05 53.89 o 11 7 1 14.50 0.00 57.92 o 12 7 1 822.67 877.87 85.21 o 13 7 1 47.23 0.00 77.52 o -12 8 1 90.81 0.00 75.08 o -11 8 1 605.51 589.76 74.49 o -10 8 1 99.92 86.13 51.48 o -9 8 1 416.97 363.70 50.08 o -8 8 1 1790.87 1849.00 50.26 o -7 8 1 170.48 221.28 28.80 o -6 8 1 234.88 279.04 25.67 o -5 8 1 1231.90 1233.91 34.98 o -4 8 1 2886.87 2715.73 38.56 o -3 8 1 440.27 479.74 17.48 o -2 8 1 5581.50 5877.73 55.38 o -1 8 1 0.75 0.00 12.49 o 0 8 1 1610.33 1583.05 27.68 o 1 8 1 107.40 83.78 10.97 o 2 8 1 11.83 4.43 11.50 o 3 8 1 7.06 6.76 15.60 o 4 8 1 4404.03 4337.72 46.26 o 5 8 1 2020.15 2222.29 37.33 o 6 8 1 252.01 264.06 26.00 o 7 8 1 2615.48 2547.42 50.51 o 8 8 1 2040.03 2074.53 53.47 o 9 8 1 66.65 59.87 47.76 o 10 8 1 514.63 450.50 68.26 o 11 8 1 72.16 84.22 70.77 o 12 8 1 172.04 105.76 79.20 o -11 9 1 2.72 0.00 69.26 o -10 9 1 212.37 110.30 63.40 o -9 9 1 646.33 524.08 63.37 o -8 9 1 1196.74 1340.68 64.59 o -7 9 1 1124.89 1181.81 42.88 o -6 9 1 317.50 350.38 28.42 o -5 9 1 48.94 51.71 23.29 o -4 9 1 69.18 64.31 19.86 o -3 9 1 2676.49 2678.34 36.61 o -2 9 1 0.24 7.05 13.71 o -1 9 1 94.95 59.61 13.23 o 0 9 1 1343.55 1239.90 23.62 o 1 9 1 1801.23 1743.58 31.50 o 2 9 1 670.82 641.22 20.92 o 3 9 1 787.92 789.90 29.60 o 4 9 1 32.77 42.16 15.46 o 5 9 1 2286.72 2283.53 38.89 o 6 9 1 252.46 237.61 27.29 o 7 9 1 170.49 195.55 33.04 o 8 9 1 925.98 1061.88 83.73 o 9 9 1 2093.58 2089.63 86.90 o 10 9 1 256.27 274.72 69.73 o 11 9 1 250.56 131.95 74.02 o -11 10 1 337.99 263.22 110.29 o -10 10 1 13.29 10.18 183.93 o -9 10 1 2.68 0.00 130.10 o -8 10 1 70.73 1.18 74.11 o -7 10 1 666.70 727.76 69.64 o -6 10 1 898.56 863.64 50.59 o -5 10 1 209.50 238.86 26.18 o -4 10 1 37.40 22.75 22.32 o -3 10 1 1758.01 1736.39 42.36 o -2 10 1 7.71 0.00 12.45 o -1 10 1 382.99 361.02 20.12 o 0 10 1 771.72 739.24 21.37 o 1 10 1 3214.30 3135.56 42.60 o 2 10 1 27.99 15.84 18.11 o 3 10 1 146.80 123.41 12.49 o 4 10 1 192.30 222.59 18.40 o 5 10 1 2202.54 2176.38 39.02 o 6 10 1 36.92 51.93 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