#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:28:35 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181865 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/95/2019509.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_2019509 _cell_angle_alpha 94.600 _cell_angle_beta 93.750 _cell_angle_gamma 99.870 _cell_length_a 10.2390 _cell_length_b 12.1910 _cell_length_c 13.9100 _exptl_crystal_F_000 824.00 _reflns_d_resolution_high 0.8346 _cod_data_source_file sk3543Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 288.86 _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, -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 2 0 0 83439.93 107739.52 2404.92 o 3 0 0 86.57 56.37 6.80 o 4 0 0 1568.62 1378.53 22.60 o 5 0 0 37.81 43.09 8.64 o 6 0 0 1447.05 1472.98 28.86 o 7 0 0 18.10 26.95 9.52 o 8 0 0 384.79 434.54 22.85 o 9 0 0 0.67 -0.19 3.11 o 10 0 0 25.73 30.93 15.27 o 11 0 0 3.52 4.27 12.30 o 12 0 0 12.75 25.13 29.36 o -12 1 0 10.53 16.64 17.10 o -11 1 0 413.21 356.24 148.79 o -10 1 0 105.62 110.56 16.05 o -9 1 0 1525.84 1692.00 218.32 o -8 1 0 700.06 763.44 28.47 o -7 1 0 4593.67 5101.34 131.52 o -6 1 0 2824.33 2981.75 49.85 o -5 1 0 10802.86 11789.35 189.87 o -4 1 0 1258.61 1152.83 25.92 o -3 1 0 3116.76 2789.53 42.57 o -2 1 0 611.71 708.17 19.23 o 2 1 0 528.88 423.24 10.38 o 3 1 0 644.82 564.13 13.67 o 4 1 0 97.26 125.00 7.91 o 5 1 0 1219.50 1263.35 29.54 o 6 1 0 286.24 270.62 15.36 o 7 1 0 99.92 121.53 16.25 o 8 1 0 8.36 7.61 9.17 o 9 1 0 57.43 37.85 12.23 o 10 1 0 50.88 44.20 14.65 o 11 1 0 0.23 6.03 10.75 o -12 2 0 94.61 83.89 57.23 o -11 2 0 919.01 808.13 267.75 o -10 2 0 90.51 94.72 23.70 o -9 2 0 2638.57 2973.98 266.92 o -8 2 0 245.41 277.12 18.43 o -7 2 0 5854.81 6590.00 189.24 o -6 2 0 196.98 211.01 12.97 o -5 2 0 8296.93 8827.81 157.52 o -4 2 0 274.67 269.95 12.43 o -3 2 0 14.99 17.03 6.40 o -2 2 0 72.51 88.33 17.34 o -1 2 0 3413.49 3640.07 204.64 o 0 2 0 1399.56 1049.98 28.88 o 1 2 0 3394.85 2835.87 52.67 o 2 2 0 925.32 652.52 18.16 o 3 2 0 69.94 79.39 6.29 o 4 2 0 1266.05 1298.18 27.48 o 5 2 0 236.40 277.11 16.63 o 6 2 0 1.85 4.61 6.95 o 7 2 0 17.42 13.79 5.93 o 8 2 0 407.50 470.39 24.30 o 9 2 0 28.73 12.36 7.21 o 10 2 0 235.28 199.13 16.01 o 11 2 0 37.00 41.42 10.01 o -12 3 0 483.65 420.50 182.81 o -11 3 0 118.16 162.33 98.84 o -10 3 0 1328.49 1356.51 301.11 o -9 3 0 623.25 551.89 61.93 o -8 3 0 2314.95 2774.42 97.82 o -7 3 0 1502.34 1549.64 43.96 o -6 3 0 1250.61 1238.70 35.46 o -5 3 0 1688.00 1611.22 39.47 o -4 3 0 1528.63 1493.67 31.71 o -3 3 0 446.73 566.18 25.97 o -2 3 0 450.45 496.09 27.04 o -1 3 0 11295.70 11594.54 432.59 o 0 3 0 18585.55 21234.51 478.73 o 1 3 0 1186.84 1146.58 34.01 o 2 3 0 0.38 2.06 3.52 o 3 3 0 2229.65 2130.29 49.76 o 4 3 0 767.43 824.10 19.34 o 5 3 0 31.62 22.96 7.80 o 6 3 0 177.23 227.16 13.15 o 7 3 0 900.96 961.04 26.64 o 8 3 0 3.47 -0.50 4.83 o 9 3 0 874.68 895.29 45.44 o 10 3 0 14.93 17.26 8.56 o 11 3 0 334.95 338.13 70.00 o -12 4 0 292.83 153.36 67.97 o -11 4 0 4.44 1.85 7.61 o -10 4 0 408.31 358.06 75.86 o -9 4 0 20.37 22.76 15.47 o -8 4 0 512.96 468.60 24.60 o -7 4 0 157.36 164.44 19.26 o -6 4 0 221.63 212.52 19.14 o -5 4 0 156.52 161.91 13.85 o -4 4 0 2304.06 2251.49 46.02 o -3 4 0 870.53 849.71 33.46 o -2 4 0 1730.76 1621.56 43.02 o -1 4 0 2612.60 2109.64 88.70 o 0 4 0 3684.14 3806.49 105.30 o 1 4 0 412.99 349.59 34.66 o 2 4 0 3684.53 3418.92 92.48 o 3 4 0 1909.22 1840.45 46.47 o 4 4 0 1890.28 1842.40 50.62 o 5 4 0 756.81 740.55 31.49 o 6 4 0 915.36 929.59 27.51 o 7 4 0 785.25 831.97 27.51 o 8 4 0 570.25 575.63 26.27 o 9 4 0 718.19 697.58 41.50 o 10 4 0 147.76 117.28 14.64 o -12 5 0 49.11 24.66 11.69 o -11 5 0 19.81 15.95 15.57 o -10 5 0 0.52 1.18 9.28 o -9 5 0 119.78 89.81 21.21 o -8 5 0 36.61 37.39 18.28 o -7 5 0 151.80 169.35 24.91 o -6 5 0 74.54 71.65 12.85 o -5 5 0 12.31 6.26 11.33 o -4 5 0 5692.98 5458.33 120.93 o -3 5 0 1338.24 1368.65 60.14 o -2 5 0 8444.52 7785.60 179.36 o -1 5 0 25.08 21.95 11.13 o 0 5 0 1275.88 1113.18 40.42 o 1 5 0 264.54 252.91 28.69 o 2 5 0 5357.69 5090.34 125.38 o 3 5 0 1708.54 1602.18 61.91 o 4 5 0 2747.01 2766.65 100.05 o 5 5 0 45.15 64.61 16.42 o 6 5 0 1235.32 1321.08 40.53 o 7 5 0 15.03 12.93 9.77 o 8 5 0 836.46 835.11 33.80 o 9 5 0 65.93 58.86 13.25 o 10 5 0 249.16 219.42 18.33 o -11 6 0 72.36 64.30 17.37 o -10 6 0 39.69 30.99 19.81 o -9 6 0 171.78 168.40 28.23 o -8 6 0 71.46 99.01 20.95 o -7 6 0 314.76 344.20 27.65 o -6 6 0 3.29 2.32 6.69 o -5 6 0 1063.36 1152.46 40.90 o -4 6 0 451.29 481.51 33.69 o -3 6 0 6899.03 7031.29 175.31 o -2 6 0 2043.89 2106.06 86.02 o -1 6 0 3247.74 3007.41 83.86 o 0 6 0 3304.67 3313.12 79.94 o 1 6 0 5416.38 5117.97 170.43 o 2 6 0 5377.67 5503.62 197.37 o 3 6 0 1741.83 1662.63 40.99 o 4 6 0 972.35 990.80 40.93 o 5 6 0 10.32 10.05 12.13 o 6 6 0 302.15 286.76 15.94 o 7 6 0 28.00 24.93 9.56 o 8 6 0 163.31 151.26 14.43 o 9 6 0 2.59 1.90 6.48 o 10 6 0 27.11 15.08 9.23 o -11 7 0 144.73 106.82 29.03 o -10 7 0 44.68 32.71 18.99 o -9 7 0 590.81 554.72 68.11 o -8 7 0 98.93 98.25 20.56 o -7 7 0 758.60 785.12 49.51 o -6 7 0 224.16 202.71 29.92 o -5 7 0 1169.74 1056.64 95.72 o -4 7 0 275.38 289.76 32.94 o -3 7 0 4396.76 4740.79 152.07 o -2 7 0 4.32 26.08 26.22 o -1 7 0 1961.31 2010.37 86.82 o 0 7 0 161.61 226.93 37.19 o 1 7 0 3760.14 3788.83 136.22 o 2 7 0 34.78 40.35 23.36 o 3 7 0 879.48 940.46 33.99 o 4 7 0 8.22 9.88 11.86 o 5 7 0 54.15 50.06 17.36 o 6 7 0 140.04 143.45 13.55 o 7 7 0 1.84 6.03 6.67 o 8 7 0 10.45 4.59 7.59 o 9 7 0 12.04 7.43 8.19 o -11 8 0 15.29 11.62 18.50 o -10 8 0 751.87 702.04 77.50 o -9 8 0 254.59 247.76 27.41 o -8 8 0 566.56 540.41 32.62 o -7 8 0 128.94 132.97 20.08 o -6 8 0 633.54 584.80 37.44 o -5 8 0 174.32 192.53 25.99 o -4 8 0 2123.50 2121.63 105.95 o -3 8 0 858.72 955.80 56.97 o -2 8 0 367.84 420.31 39.24 o -1 8 0 60.37 103.93 26.12 o 0 8 0 97.31 135.08 22.20 o 1 8 0 7.63 -1.20 8.36 o 2 8 0 282.70 295.34 42.75 o 3 8 0 2.39 2.06 6.53 o 4 8 0 54.77 51.54 16.89 o 5 8 0 233.93 198.49 25.72 o 6 8 0 76.85 64.39 15.73 o 7 8 0 104.75 75.43 12.47 o 8 8 0 23.56 14.86 8.47 o -10 9 0 599.46 447.15 89.82 o -9 9 0 53.47 45.99 20.80 o -8 9 0 384.92 325.60 33.49 o -7 9 0 157.75 133.91 20.79 o -6 9 0 139.34 133.75 19.98 o -5 9 0 5.22 8.36 26.53 o -4 9 0 1343.77 1445.51 75.45 o -3 9 0 161.13 181.57 50.50 o -2 9 0 603.12 664.61 72.15 o -1 9 0 94.82 116.96 32.31 o 0 9 0 148.39 160.35 33.38 o 1 9 0 9.69 -2.25 18.54 o 2 9 0 41.42 39.00 20.89 o 3 9 0 3.19 3.85 7.90 o 4 9 0 514.54 491.37 29.80 o 5 9 0 14.23 8.81 10.70 o 6 9 0 300.39 301.80 31.13 o 7 9 0 116.33 93.62 19.27 o 8 9 0 128.60 102.62 13.88 o -10 10 0 75.04 51.93 25.12 o -9 10 0 135.20 111.63 35.17 o -8 10 0 40.82 31.55 24.95 o -7 10 0 112.02 93.44 23.06 o -6 10 0 211.37 163.63 25.81 o -5 10 0 166.39 123.48 33.80 o -4 10 0 1109.52 1237.44 94.59 o -3 10 0 444.69 532.34 52.39 o -2 10 0 2235.41 2808.12 101.79 o -1 10 0 481.98 668.48 59.75 o 0 10 0 1681.88 1985.56 160.44 o 1 10 0 61.42 83.73 28.64 o 2 10 0 424.31 469.44 55.32 o 3 10 0 190.19 203.98 18.70 o 4 10 0 556.65 539.29 43.44 o 5 10 0 73.94 66.11 20.04 o 6 10 0 203.91 165.41 26.58 o 7 10 0 0.94 5.40 11.10 o -9 11 0 8.99 7.17 14.07 o -8 11 0 32.43 5.08 19.35 o -7 11 0 126.59 121.74 24.41 o -6 11 0 20.37 22.46 16.28 o -5 11 0 384.11 421.81 66.07 o -4 11 0 3.95 4.83 17.63 o -3 11 0 388.03 511.20 57.16 o -2 11 0 0.49 2.72 18.86 o -1 11 0 893.96 1224.20 72.33 o 0 11 0 24.36 33.20 19.78 o 1 11 0 201.44 281.05 37.52 o 2 11 0 81.84 69.72 21.38 o 3 11 0 256.42 253.74 39.37 o 4 11 0 94.12 90.82 21.63 o 5 11 0 190.04 170.79 27.29 o 6 11 0 33.36 19.29 16.49 o -8 12 0 169.67 90.53 51.16 o -7 12 0 434.39 387.26 61.56 o -6 12 0 193.78 173.47 35.32 o -5 12 0 255.41 277.81 80.83 o -4 12 0 26.36 21.82 37.05 o -3 12 0 62.25 80.52 37.52 o -2 12 0 21.00 13.58 22.69 o -1 12 0 601.75 876.84 72.74 o 0 12 0 9.25 -11.47 30.71 o 1 12 0 286.87 388.70 50.70 o 2 12 0 1.33 9.69 26.76 o 3 12 0 57.15 33.66 16.40 o 4 12 0 19.35 16.45 9.25 o 5 12 0 69.01 58.22 18.45 o -7 13 0 124.14 95.81 22.22 o -6 13 0 226.59 181.30 29.32 o -5 13 0 46.40 21.12 20.21 o -4 13 0 180.97 259.14 53.53 o -3 13 0 0.82 4.52 20.60 o -2 13 0 259.32 228.84 179.21 o -1 13 0 32.46 39.29 33.45 o 0 13 0 206.31 153.29 99.14 o 1 13 0 58.48 58.83 53.28 o 2 13 0 15.35 28.04 27.17 o 3 13 0 2.99 13.08 12.43 o -5 14 0 33.21 31.61 17.21 o -4 14 0 101.73 74.13 67.05 o -3 14 0 21.78 11.92 39.20 o -2 14 0 103.24 102.04 81.89 o -1 14 0 22.08 13.75 38.51 o 0 14 0 33.53 1.94 16.01 o 1 14 0 0.48 -6.15 19.88 o -1 -14 1 17.90 32.03 40.46 o 0 -14 1 33.28 17.29 37.69 o 1 -14 1 195.79 303.74 43.82 o 2 -14 1 67.03 72.35 55.55 o 3 -14 1 161.18 100.88 117.30 o 4 -14 1 25.75 39.50 35.90 o 5 -14 1 289.44 380.80 122.15 o -3 -13 1 3.28 1.15 9.65 o -2 -13 1 177.73 239.71 37.62 o -1 -13 1 0.69 3.85 14.72 o 0 -13 1 489.15 682.74 59.48 o 1 -13 1 78.04 100.91 40.00 o 2 -13 1 306.11 278.92 213.42 o 3 -13 1 13.68 7.33 19.41 o 4 -13 1 118.76 129.36 59.90 o 5 -13 1 51.09 50.61 27.61 o 6 -13 1 86.04 73.60 34.40 o 7 -13 1 30.87 13.32 16.46 o -5 -12 1 59.09 34.33 21.37 o -4 -12 1 265.61 256.39 22.93 o -3 -12 1 6.53 10.12 13.34 o -2 -12 1 132.14 74.64 83.40 o -1 -12 1 36.24 47.30 36.74 o 0 -12 1 524.23 751.42 64.55 o 1 -12 1 35.99 70.69 30.23 o 2 -12 1 414.59 578.42 48.66 o 3 -12 1 30.15 35.89 30.01 o 4 -12 1 105.28 137.10 46.47 o 5 -12 1 77.41 65.48 33.96 o 6 -12 1 51.58 43.84 21.49 o 7 -12 1 97.87 76.76 30.94 o 8 -12 1 1.66 0.85 10.36 o -6 -11 1 2.19 1.63 9.72 o -5 -11 1 399.32 398.26 34.22 o -4 -11 1 13.35 5.01 10.36 o -3 -11 1 78.15 95.51 15.54 o -2 -11 1 1.16 -8.34 17.28 o -1 -11 1 28.16 37.35 21.44 o 0 -11 1 40.44 53.73 37.17 o 1 -11 1 93.41 99.04 45.81 o 2 -11 1 2.37 9.72 22.06 o 3 -11 1 63.99 42.99 27.35 o 4 -11 1 15.96 1.79 23.22 o 5 -11 1 1.87 -5.86 16.13 o 6 -11 1 3.42 -10.38 13.58 o 7 -11 1 56.65 51.55 19.25 o 8 -11 1 25.13 20.19 14.87 o 9 -11 1 0.21 1.09 11.33 o -7 -10 1 105.91 82.18 15.81 o -6 -10 1 2.21 7.48 13.89 o -5 -10 1 178.83 166.08 28.10 o -4 -10 1 37.51 29.60 13.12 o -3 -10 1 1.18 4.99 13.71 o -2 -10 1 51.28 41.37 19.97 o -1 -10 1 6.95 2.91 11.27 o 0 -10 1 8.69 9.63 17.10 o 1 -10 1 67.55 52.87 22.15 o 2 -10 1 222.70 229.96 33.10 o 3 -10 1 8.96 9.75 30.69 o 4 -10 1 63.45 72.97 43.13 o 5 -10 1 139.84 107.29 44.68 o 6 -10 1 161.72 139.36 56.63 o 7 -10 1 4.94 4.65 11.94 o 8 -10 1 87.33 60.69 19.91 o 9 -10 1 153.82 129.72 26.04 o 10 -10 1 53.79 34.72 22.30 o -8 -9 1 7.87 -0.84 4.74 o -7 -9 1 20.49 5.76 10.70 o -6 -9 1 0.24 -9.40 14.26 o -5 -9 1 18.93 18.81 12.63 o -4 -9 1 26.49 26.55 11.96 o -3 -9 1 0.48 -6.10 11.77 o -2 -9 1 4.75 6.92 15.28 o -1 -9 1 16.09 26.05 27.39 o 0 -9 1 1.01 6.15 17.18 o 1 -9 1 76.08 72.81 27.83 o 2 -9 1 344.06 384.09 62.84 o 3 -9 1 3226.48 3423.93 152.70 o 4 -9 1 839.82 860.77 58.73 o 5 -9 1 2970.41 3033.21 138.38 o 6 -9 1 790.51 791.69 53.46 o 7 -9 1 2545.14 2579.92 86.12 o 8 -9 1 481.05 462.08 33.88 o 9 -9 1 1012.70 1112.08 63.35 o 10 -9 1 38.73 17.06 17.13 o -8 -8 1 0.94 2.01 6.63 o -7 -8 1 163.28 160.22 16.88 o -6 -8 1 0.42 -2.51 10.86 o -5 -8 1 27.99 31.00 16.93 o -4 -8 1 229.19 189.18 30.97 o -3 -8 1 38.20 40.68 13.60 o -2 -8 1 2263.17 2470.45 204.34 o -1 -8 1 21.99 39.39 15.68 o 0 -8 1 322.43 374.87 30.16 o 1 -8 1 58.67 71.03 24.51 o 2 -8 1 3311.33 3461.30 136.45 o 3 -8 1 157.45 166.55 31.04 o 4 -8 1 4905.06 5228.62 181.98 o 5 -8 1 360.59 401.61 39.37 o 6 -8 1 597.99 464.54 99.92 o 7 -8 1 627.90 662.07 36.18 o 8 -8 1 234.30 242.90 25.20 o 9 -8 1 131.61 132.31 23.04 o 10 -8 1 205.93 207.59 34.41 o 11 -8 1 16.09 13.25 17.37 o -9 -7 1 30.76 27.67 13.59 o -8 -7 1 15.72 12.57 8.95 o -7 -7 1 27.52 28.39 10.53 o -6 -7 1 247.17 242.85 20.87 o -5 -7 1 57.49 55.32 18.47 o -4 -7 1 1330.36 1352.08 46.11 o -3 -7 1 1465.33 1396.24 50.19 o -2 -7 1 4482.26 4837.37 203.43 o -1 -7 1 2063.33 2043.53 68.35 o 0 -7 1 1233.55 1342.48 54.49 o 1 -7 1 720.48 751.97 49.95 o 2 -7 1 6029.36 6358.71 151.93 o 3 -7 1 868.15 947.99 41.47 o 4 -7 1 4482.40 4696.73 134.26 o 5 -7 1 153.34 163.33 23.11 o 6 -7 1 120.22 186.67 25.59 o 7 -7 1 4.21 3.20 12.02 o 8 -7 1 6.20 7.35 16.69 o 9 -7 1 28.76 33.36 23.05 o 10 -7 1 29.44 24.14 15.76 o 11 -7 1 10.69 7.49 11.87 o -10 -6 1 13.17 6.66 14.23 o -9 -6 1 337.21 288.53 48.39 o -8 -6 1 127.88 117.27 12.13 o -7 -6 1 1398.23 1340.54 112.54 o -6 -6 1 62.30 69.66 11.73 o -5 -6 1 1830.80 1917.27 65.69 o -4 -6 1 2.65 8.81 8.09 o -3 -6 1 6982.79 6783.67 125.92 o -2 -6 1 138.06 118.85 17.00 o -1 -6 1 4865.48 4807.02 133.09 o 0 -6 1 2.26 6.44 15.64 o 1 -6 1 1969.79 1930.48 62.49 o 2 -6 1 2322.32 2483.12 65.22 o 3 -6 1 2969.55 2971.92 84.78 o 4 -6 1 390.72 422.32 43.49 o 5 -6 1 140.74 129.87 18.80 o 6 -6 1 124.10 135.51 17.70 o 7 -6 1 29.73 25.38 14.60 o 8 -6 1 2.38 -8.90 13.23 o 9 -6 1 1.85 6.74 12.74 o 10 -6 1 1.45 2.73 14.33 o 11 -6 1 16.23 12.28 11.09 o -10 -5 1 206.39 175.13 62.06 o -9 -5 1 237.40 202.87 21.18 o -8 -5 1 335.62 320.48 21.81 o -7 -5 1 838.19 810.29 32.99 o -6 -5 1 307.31 317.10 20.01 o -5 -5 1 711.80 704.14 27.88 o -4 -5 1 502.90 492.00 27.77 o -3 -5 1 2565.69 2468.28 64.53 o -2 -5 1 87.86 37.10 9.14 o -1 -5 1 65.06 46.31 12.72 o 0 -5 1 2377.28 2352.57 64.32 o 1 -5 1 288.35 336.77 25.81 o 2 -5 1 34.71 51.33 15.61 o 3 -5 1 2527.92 2418.52 59.71 o 4 -5 1 0.20 -4.32 13.96 o 5 -5 1 564.70 627.36 34.00 o 6 -5 1 19.15 8.91 10.56 o 7 -5 1 390.48 385.17 33.97 o 8 -5 1 28.76 27.56 18.28 o 9 -5 1 294.35 280.77 33.55 o 10 -5 1 63.69 57.45 19.89 o 11 -5 1 240.01 229.80 42.68 o 12 -5 1 51.00 12.65 16.36 o -11 -4 1 2.35 6.66 29.06 o -10 -4 1 404.91 323.77 93.54 o -9 -4 1 17.56 54.52 21.34 o -8 -4 1 831.77 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