#------------------------------------------------------------------------------ #$Date: 2016-04-06 14:49:50 +0100 (Wed, 06 Apr 2016) $ #$Revision: 181890 $ #$URL: svn://www.crystallography.net/cod/hkl/2/23/90/2239071.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2239071 _cell_angle_alpha 90.000 _cell_angle_beta 100.089 _cell_angle_gamma 90.000 _cell_length_a 4.2680 _cell_length_b 17.2143 _cell_length_c 8.9685 _exptl_crystal_F_000 304.00 _reflns_d_resolution_high 0.8394 _cod_data_source_file sj5383Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s791b in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 119.62 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 194.70 221.02 6.85 o 2 0 0 5820.27 6068.20 221.39 o 3 0 0 3295.77 3569.22 97.43 o 4 0 0 5.97 2.27 12.09 o 5 0 0 724.22 709.00 32.94 o 1 1 0 127.46 157.82 7.16 o 2 1 0 571.96 606.85 16.14 o 3 1 0 35.26 41.83 7.59 o 4 1 0 24.08 23.02 8.90 o 5 1 0 0.05 -3.13 11.84 o 0 2 0 4135.17 3727.52 140.35 o 1 2 0 5906.70 6468.62 103.48 o 2 2 0 4005.38 4218.53 98.46 o 3 2 0 4021.38 4132.45 90.88 o 4 2 0 1.00 -12.40 8.26 o 1 3 0 662.52 728.42 18.43 o 2 3 0 154.84 162.83 5.24 o 3 3 0 0.59 5.15 7.24 o 4 3 0 185.68 192.59 19.20 o 0 4 0 8442.01 8445.68 633.17 o 1 4 0 1907.18 2084.50 41.74 o 2 4 0 2543.01 2576.70 42.71 o 3 4 0 3249.05 3331.92 74.37 o 4 4 0 25.50 18.65 10.41 o 1 5 0 1192.01 1235.84 23.40 o 2 5 0 919.77 962.52 17.51 o 3 5 0 88.16 98.38 9.56 o 4 5 0 392.02 409.17 41.10 o 0 6 0 13101.72 12739.54 318.13 o 1 6 0 691.44 700.56 12.81 o 2 6 0 2624.24 2705.85 45.04 o 3 6 0 2264.51 2300.86 45.04 o 4 6 0 14.72 5.80 12.34 o 1 7 0 2853.81 3005.77 55.30 o 2 7 0 645.87 645.07 13.26 o 3 7 0 31.89 35.22 6.15 o 4 7 0 765.80 795.27 34.14 o 0 8 0 2331.74 2164.38 55.96 o 1 8 0 699.09 715.67 16.04 o 2 8 0 612.45 636.52 13.43 o 3 8 0 1206.21 1240.80 27.16 o 4 8 0 136.12 134.23 18.06 o 1 9 0 2587.11 2583.92 48.53 o 2 9 0 1705.48 1706.33 29.96 o 3 9 0 440.21 427.46 16.46 o 4 9 0 538.14 542.01 29.00 o 0 10 0 1791.98 1771.66 46.73 o 1 10 0 226.16 211.57 7.96 o 2 10 0 348.70 354.65 11.63 o 3 10 0 1025.86 1010.17 27.63 o 4 10 0 2.86 2.11 15.02 o 1 11 0 3179.45 3194.84 60.03 o 2 11 0 915.64 901.96 20.78 o 3 11 0 150.60 157.03 11.24 o 4 11 0 780.15 716.40 87.17 o 0 12 0 1175.56 1117.46 31.52 o 1 12 0 101.83 106.22 6.77 o 2 12 0 483.60 454.62 14.18 o 3 12 0 156.92 143.83 11.49 o 4 12 0 0.50 14.86 17.27 o 1 13 0 2192.43 2110.49 41.72 o 2 13 0 1084.49 1061.98 24.37 o 3 13 0 249.63 244.13 13.86 o 0 14 0 4.45 -8.34 9.87 o 1 14 0 142.36 143.97 9.23 o 2 14 0 41.33 51.86 7.45 o 3 14 0 90.13 79.23 11.26 o 1 15 0 2115.46 1874.57 45.12 o 2 15 0 455.57 419.84 14.79 o 3 15 0 94.14 86.93 14.34 o 0 16 0 418.87 356.92 24.76 o 1 16 0 65.20 65.82 9.99 o 2 16 0 2.36 -2.41 7.18 o 3 16 0 7.91 17.85 11.11 o 1 17 0 688.14 575.67 45.85 o 2 17 0 626.85 615.62 22.27 o 0 18 0 30.66 22.24 13.90 o 1 18 0 10.13 8.07 9.73 o 2 18 0 13.51 7.41 9.73 o 1 19 0 451.88 428.78 24.06 o 0 20 0 131.76 107.33 19.05 o 1 20 0 2.64 -0.14 11.06 o -5 1 1 586.69 539.84 20.65 o -4 1 1 2224.46 2145.16 45.41 o -3 1 1 8.03 2.85 6.29 o -2 1 1 10543.44 10358.47 374.70 o -1 1 1 2574.09 2613.71 88.77 o 0 1 1 1664.44 1852.64 49.75 o 1 1 1 12562.43 12997.77 233.64 o 2 1 1 640.24 612.76 14.38 o 3 1 1 1475.74 1521.29 36.71 o 4 1 1 1796.00 1845.52 40.19 o -5 2 1 11.00 6.85 11.60 o -4 2 1 73.40 42.95 10.34 o -3 2 1 13.85 7.89 6.78 o -2 2 1 45.31 40.32 2.98 o -1 2 1 88.42 67.95 3.43 o 0 2 1 12.69 19.72 2.12 o 1 2 1 239.78 311.95 8.36 o 2 2 1 286.21 281.51 8.79 o 3 2 1 194.42 220.02 10.00 o 4 2 1 20.03 8.93 9.08 o -5 3 1 475.36 483.57 19.77 o -4 3 1 1623.66 1541.40 39.43 o -3 3 1 37.52 36.62 7.30 o -2 3 1 3469.31 3342.77 61.61 o -1 3 1 14308.42 14501.21 375.39 o 0 3 1 4143.13 4042.27 72.42 o 1 3 1 13046.96 14033.88 350.34 o 2 3 1 1707.97 1778.21 33.50 o 3 3 1 2802.97 2880.56 65.29 o 4 3 1 1372.20 1394.82 32.41 o -4 4 1 5.72 7.43 9.73 o -3 4 1 610.61 572.11 21.74 o -2 4 1 359.77 357.06 7.90 o -1 4 1 1213.99 1356.35 26.89 o 0 4 1 3966.50 4009.19 71.96 o 1 4 1 493.56 531.53 10.25 o 2 4 1 494.53 524.69 11.22 o 3 4 1 349.35 336.88 14.93 o 4 4 1 78.43 86.54 10.50 o -4 5 1 1108.55 1107.98 31.41 o -3 5 1 6.53 16.12 7.07 o -2 5 1 6845.54 7030.31 113.31 o -1 5 1 2450.84 2519.20 59.11 o 0 5 1 2727.87 2677.20 48.71 o 1 5 1 5805.94 6135.13 98.81 o 2 5 1 435.61 440.16 13.21 o 3 5 1 737.58 787.52 19.05 o 4 5 1 1532.91 1512.18 47.24 o -4 6 1 123.25 114.73 12.34 o -3 6 1 817.39 861.39 43.53 o -2 6 1 34.79 34.48 3.35 o -1 6 1 447.09 417.27 9.86 o 0 6 1 2000.49 1964.95 32.50 o 1 6 1 530.15 630.85 13.68 o 2 6 1 2636.87 2867.36 48.01 o 3 6 1 329.57 370.22 15.74 o 4 6 1 53.62 57.55 12.61 o -4 7 1 928.35 861.40 34.75 o -3 7 1 35.83 38.60 5.92 o -2 7 1 2367.95 2329.10 43.50 o -1 7 1 2021.21 2006.95 41.06 o 0 7 1 231.40 213.14 11.80 o 1 7 1 5140.59 5367.65 97.35 o 2 7 1 872.68 913.25 17.69 o 3 7 1 1127.71 1101.40 24.81 o 4 7 1 897.60 955.42 38.23 o -4 8 1 188.10 189.44 33.02 o -3 8 1 1150.54 1127.82 28.98 o -2 8 1 279.62 273.68 7.94 o -1 8 1 1687.06 1689.14 32.40 o 0 8 1 2400.93 2482.31 41.21 o 1 8 1 3.79 3.26 3.51 o 2 8 1 1464.18 1518.44 27.27 o 3 8 1 922.92 904.44 21.90 o 4 8 1 131.66 110.83 17.94 o -4 9 1 281.04 269.13 21.63 o -3 9 1 0.46 3.12 7.13 o -2 9 1 938.82 879.30 19.37 o -1 9 1 1871.47 1865.97 35.86 o 0 9 1 102.11 91.56 5.78 o 1 9 1 3618.68 3633.22 67.17 o 2 9 1 574.39 592.61 13.38 o 3 9 1 919.42 945.33 26.75 o 4 9 1 491.98 460.06 27.44 o -4 10 1 76.43 68.74 16.96 o -3 10 1 1843.16 1838.04 63.03 o -2 10 1 389.30 387.76 11.87 o -1 10 1 2422.01 2479.20 46.96 o 0 10 1 3735.76 3900.00 70.42 o 1 10 1 352.32 360.03 11.57 o 2 10 1 1480.77 1459.54 30.26 o 3 10 1 437.11 453.82 25.92 o 4 10 1 63.44 73.27 18.18 o -4 11 1 249.04 250.35 26.84 o -3 11 1 0.84 10.51 11.95 o -2 11 1 1113.33 1103.16 24.03 o -1 11 1 267.68 248.71 9.02 o 0 11 1 189.24 175.71 8.61 o 1 11 1 1130.15 1099.64 23.79 o 2 11 1 20.42 42.13 11.16 o 3 11 1 52.67 64.00 11.12 o 4 11 1 255.78 276.92 47.42 o -4 12 1 177.15 160.03 20.52 o -3 12 1 1122.92 1058.39 30.40 o -2 12 1 298.66 289.10 11.33 o -1 12 1 1805.90 1781.58 35.55 o 0 12 1 1884.91 1753.38 38.74 o 1 12 1 21.65 24.38 6.24 o 2 12 1 1735.60 1742.59 35.92 o 3 12 1 578.44 624.35 22.25 o -3 13 1 2.88 2.64 9.05 o -2 13 1 109.85 106.44 7.95 o -1 13 1 487.82 472.30 13.96 o 0 13 1 313.21 289.99 17.61 o 1 13 1 65.75 73.33 6.88 o 2 13 1 209.42 193.76 9.72 o 3 13 1 109.78 87.07 11.69 o -3 14 1 1399.84 1404.13 37.11 o -2 14 1 33.28 20.18 6.80 o -1 14 1 845.80 809.60 20.23 o 0 14 1 2035.52 1981.10 54.30 o 1 14 1 1.67 2.89 6.39 o 2 14 1 1333.13 1347.10 30.02 o 3 14 1 415.89 433.65 19.84 o -3 15 1 0.09 -0.34 9.96 o -2 15 1 78.12 62.38 7.97 o -1 15 1 0.51 3.02 6.60 o 0 15 1 39.74 36.16 8.75 o 1 15 1 297.01 262.28 14.55 o 2 15 1 4.62 5.51 7.78 o 3 15 1 16.76 14.81 11.04 o -3 16 1 719.43 675.88 44.72 o -2 16 1 303.16 296.41 12.49 o -1 16 1 1191.06 1136.22 31.98 o 0 16 1 1302.94 1225.23 53.76 o 1 16 1 20.65 19.04 9.80 o 2 16 1 771.64 801.08 22.15 o 3 16 1 347.72 328.84 17.99 o -2 17 1 34.90 25.35 8.22 o -1 17 1 6.96 -1.39 8.86 o 0 17 1 38.02 39.95 9.98 o 1 17 1 41.13 30.92 10.07 o 2 17 1 5.07 11.46 10.12 o -2 18 1 73.68 84.97 11.38 o -1 18 1 270.09 240.82 17.45 o 0 18 1 881.22 816.64 28.88 o 1 18 1 20.56 19.86 19.46 o 2 18 1 690.84 658.00 27.29 o -1 19 1 0.27 -13.28 10.07 o 0 19 1 5.50 19.83 10.47 o 1 19 1 28.08 31.85 22.31 o -1 20 1 253.49 249.05 17.01 o 0 20 1 457.76 408.55 22.11 o -5 0 2 80.68 69.73 17.79 o -4 0 2 1325.78 1264.18 42.07 o -3 0 2 3845.67 3791.67 142.28 o -2 0 2 93.46 107.34 9.87 o 0 0 2 1508.93 1430.56 51.47 o 1 0 2 19.59 25.30 2.85 o 2 0 2 9047.84 9033.82 188.83 o 3 0 2 774.20 747.69 27.11 o 4 0 2 1052.29 998.40 38.70 o -5 1 2 1.91 -1.23 11.70 o -4 1 2 3.80 -1.89 9.08 o -3 1 2 1.87 -2.28 7.26 o -2 1 2 98.09 103.17 4.79 o -1 1 2 5201.71 5178.01 91.91 o 0 1 2 2739.40 3100.69 63.77 o 1 1 2 727.74 767.02 13.48 o 2 1 2 174.60 171.51 5.18 o 3 1 2 59.57 73.47 9.49 o 4 1 2 1.44 12.27 10.92 o -5 2 2 86.02 77.30 12.18 o -4 2 2 1489.62 1400.65 40.45 o -3 2 2 2893.96 2874.07 64.37 o -2 2 2 32.20 28.81 2.41 o -1 2 2 8621.11 8332.18 147.20 o 0 2 2 8624.86 8935.55 181.45 o 1 2 2 3717.76 4096.80 66.49 o 2 2 2 4539.95 4529.92 68.00 o 3 2 2 683.89 688.74 18.38 o 4 2 2 713.91 742.67 40.39 o -5 3 2 29.41 19.58 13.17 o -4 3 2 110.77 112.02 11.61 o -3 3 2 36.23 31.48 6.87 o -2 3 2 999.62 1045.76 18.37 o -1 3 2 64.96 61.96 6.07 o 0 3 2 9.46 13.00 2.04 o 1 3 2 1688.77 1867.74 34.94 o 2 3 2 45.05 51.88 4.06 o 3 3 2 320.54 327.64 11.75 o 4 3 2 21.27 11.19 11.10 o -4 4 2 900.49 952.36 28.18 o -3 4 2 3274.61 3267.92 72.69 o -2 4 2 89.08 109.98 4.04 o -1 4 2 6003.02 5889.08 94.48 o 0 4 2 5362.25 5470.31 98.02 o 1 4 2 941.23 944.57 17.10 o 2 4 2 5919.29 6049.23 98.37 o 3 4 2 386.58 370.64 12.76 o 4 4 2 730.61 784.40 27.14 o -4 5 2 153.91 169.03 17.46 o -3 5 2 155.42 148.88 9.27 o -2 5 2 1530.32 1518.98 26.08 o -1 5 2 46.87 42.52 2.39 o 0 5 2 1462.09 1469.89 27.68 o 1 5 2 577.12 574.04 13.72 o 2 5 2 0.43 -0.88 4.38 o 3 5 2 365.99 385.99 13.24 o 4 5 2 289.35 311.78 17.87 o -4 6 2 815.49 764.29 31.86 o -3 6 2 1568.84 1557.82 57.00 o -2 6 2 33.68 41.33 3.43 o -1 6 2 5998.51 5845.15 93.99 o 0 6 2 4056.37 3916.92 71.11 o 1 6 2 1187.94 1258.24 30.13 o 2 6 2 3690.67 3779.54 62.78 o 3 6 2 331.78 342.59 12.74 o 4 6 2 535.71 561.68 35.16 o -4 7 2 274.16 245.13 18.70 o -3 7 2 42.36 48.47 15.22 o -2 7 2 2201.78 2202.75 37.12 o -1 7 2 1301.13 1279.32 25.03 o 0 7 2 3375.08 3334.63 61.04 o 1 7 2 2329.99 2381.26 44.93 o 2 7 2 1.44 1.04 4.40 o 3 7 2 1669.37 1706.09 35.68 o 4 7 2 41.57 62.32 13.40 o -4 8 2 204.02 210.92 18.43 o -3 8 2 1779.99 1713.53 40.73 o -2 8 2 0.23 5.14 9.56 o -1 8 2 3963.19 3931.41 71.99 o 0 8 2 1807.71 1711.69 54.03 o 1 8 2 569.56 604.46 14.58 o 2 8 2 2615.49 2672.16 45.72 o 3 8 2 103.81 118.11 8.73 o 4 8 2 343.87 345.98 47.56 o -4 9 2 235.52 286.43 45.89 o -3 9 2 465.25 448.00 16.74 o -2 9 2 1743.48 1726.06 34.02 o -1 9 2 87.56 77.07 5.23 o 0 9 2 897.24 834.74 19.92 o 1 9 2 2778.87 2791.30 52.73 o 2 9 2 54.76 60.53 5.63 o 3 9 2 461.90 523.41 22.87 o 4 9 2 537.25 523.41 29.46 o -4 10 2 304.77 280.64 21.92 o -3 10 2 445.62 437.54 23.10 o -2 10 2 23.79 27.79 5.41 o -1 10 2 1632.17 1573.63 31.23 o 0 10 2 883.79 916.35 18.79 o 1 10 2 254.61 259.30 18.97 o 2 10 2 994.07 1036.23 23.65 o 3 10 2 137.21 171.97 12.19 o 4 10 2 140.65 121.08 20.09 o -4 11 2 365.31 350.06 23.27 o -3 11 2 472.34 464.20 17.79 o -2 11 2 1941.71 1974.50 39.19 o -1 11 2 85.64 90.14 6.58 o 0 11 2 1211.19 1189.89 23.76 o 1 11 2 1574.98 1648.13 33.53 o 2 11 2 59.59 65.46 7.30 o 3 11 2 1134.13 1212.08 48.36 o -4 12 2 55.89 65.22 28.78 o -3 12 2 345.63 352.70 16.24 o -2 12 2 28.23 36.42 6.23 o -1 12 2 267.22 267.57 10.28 o 0 12 2 461.49 450.23 15.28 o 1 12 2 31.65 33.62 6.55 o 2 12 2 599.76 613.99 17.82 o 3 12 2 33.01 15.06 9.94 o -3 13 2 145.71 151.30 12.09 o -2 13 2 1554.46 1514.18 31.85 o -1 13 2 644.97 617.73 20.59 o 0 13 2 1976.82 1998.68 44.26 o 1 13 2 1777.53 1797.48 41.10 o 2 13 2 7.99 9.70 7.22 o 3 13 2 851.03 842.31 27.51 o -3 14 2 30.15 29.50 10.19 o -2 14 2 3.35 7.19 6.65 o -1 14 2 123.39 127.85 8.15 o 0 14 2 170.44 176.55 23.22 o 1 14 2 85.40 80.93 10.21 o 2 14 2 22.81 18.95 7.79 o 3 14 2 33.50 7.25 11.05 o -3 15 2 186.10 170.85 22.84 o -2 15 2 1602.69 1614.37 34.36 o -1 15 2 3.97 14.05 7.40 o 0 15 2 458.58 401.12 18.93 o 1 15 2 1238.36 1234.37 37.91 o 2 15 2 6.13 17.03 8.19 o 3 15 2 547.72 563.35 23.85 o -3 16 2 3.84 13.64 10.75 o -2 16 2 1.73 9.12 7.49 o -1 16 2 22.96 10.31 8.56 o 0 16 2 65.72 60.39 10.46 o 1 16 2 115.41 73.59 12.65 o 2 16 2 14.06 22.14 10.09 o -2 17 2 619.07 598.49 24.09 o -1 17 2 322.45 320.88 15.68 o 0 17 2 882.80 837.87 29.33 o 1 17 2 810.17 856.14 56.99 o 2 17 2 0.41 8.02 11.29 o -2 18 2 1.30 -4.85 9.81 o -1 18 2 49.72 39.99 11.00 o 0 18 2 4.05 3.56 10.21 o 1 18 2 0.91 -4.73 10.62 o 2 18 2 13.05 26.02 12.46 o -1 19 2 132.71 116.50 13.36 o 0 19 2 362.60 331.48 18.68 o 1 19 2 827.60 762.59 40.91 o 0 20 2 2.76 4.25 11.40 o -5 1 3 939.38 913.90 26.31 o -4 1 3 115.95 114.56 11.16 o -3 1 3 2184.99 2133.89 103.98 o -2 1 3 4182.49 4021.03 72.13 o -1 1 3 58.84 64.87 12.86 o 0 1 3 9952.72 8974.58 221.34 o 1 1 3 4363.71 4425.48 71.97 o 2 1 3 747.56 740.38 13.46 o 3 1 3 3550.69 3489.89 66.65 o 4 1 3 269.98 251.13 21.09 o -5 2 3 0.43 -2.39 12.11 o -4 2 3 73.52 68.86 10.29 o -3 2 3 367.69 372.27 28.45 o -2 2 3 856.53 859.60 17.12 o -1 2 3 247.37 233.04 9.05 o 0 2 3 381.16 445.35 11.80 o 1 2 3 185.01 202.54 6.33 o 2 2 3 12.92 18.73 3.29 o 3 2 3 18.39 5.46 5.93 o 4 2 3 21.07 25.23 17.31 o -4 3 3 201.55 192.89 12.76 o -3 3 3 1568.84 1533.47 47.15 o -2 3 3 6690.41 6619.19 106.73 o -1 3 3 134.43 136.73 5.96 o 0 3 3 9460.26 9365.83 167.45 o 1 3 3 3601.94 3607.82 59.38 o 2 3 3 878.78 852.18 15.30 o 3 3 3 2882.28 2922.77 56.81 o 4 3 3 165.78 179.24 19.80 o -4 4 3 296.28 288.38 14.95 o -3 4 3 47.22 51.82 7.42 o -2 4 3 2.62 6.50 2.76 o -1 4 3 1519.35 1486.48 28.28 o 0 4 3 332.25 319.49 8.27 o 1 4 3 213.03 208.29 6.92 o 2 4 3 1517.06 1517.05 24.83 o 3 4 3 93.65 92.19 7.82 o 4 4 3 132.67 140.72 31.00 o -4 5 3 135.61 148.59 12.28 o -3 5 3 1968.34 1905.13 74.57 o -2 5 3 2805.49 2762.00 45.79 o -1 5 3 92.72 94.21 4.55 o 0 5 3 3702.00 3491.39 63.77 o 1 5 3 3750.94 3800.90 62.71 o 2 5 3 663.38 681.39 15.07 o 3 5 3 2070.99 2058.41 41.97 o 4 5 3 177.58 166.47 19.32 o -4 6 3 431.35 459.07 33.52 o -3 6 3 493.62 491.30 16.84 o -2 6 3 589.05 550.88 11.60 o -1 6 3 2096.46 1942.57 36.62 o 0 6 3 246.27 245.11 7.96 o 1 6 3 2290.97 2487.68 47.06 o 2 6 3 225.56 232.69 9.74 o 3 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