#------------------------------------------------------------------------------ #$Date: 2016-09-17 04:25:38 +0300 (Sat, 17 Sep 2016) $ #$Revision: 186602 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/79/2107955.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_2107955 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 8.88375(18) _cell_length_b 8.88375(18) _cell_length_c 12.7010(3) _exptl_crystal_F_000 1040 _reflns_d_resolution_high 0.6585 _cod_data_source_file dk5045IIsup3.hkl _cod_data_source_block II _shelx_title I422 _shelx_refln_list_code 4 _shelx_f_calc_maximum 559.32 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-y, x, z' 'y, -x, z' '-x, y, -z' 'x, -y, -z' 'y, x, -z' '-y, -x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' 'y+1/2, x+1/2, -z+1/2' '-y+1/2, -x+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 1 0 166918.00 182552.00 294.75 o 0 2 0 31174.20 30568.00 62.93 o 1 3 0 178226.00 179057.00 330.77 o 3 3 0 35571.90 36372.90 169.25 o 0 4 0 230912.00 241487.00 602.91 o 2 4 0 28759.10 28399.10 72.42 o 4 4 0 108728.00 103536.00 266.17 o 1 5 0 46083.30 45366.10 128.49 o 3 5 0 109669.00 103923.00 203.14 o 5 5 0 3384.52 3399.57 39.20 o 0 6 0 34565.70 33144.70 118.95 o 2 6 0 55450.90 53924.40 239.77 o 4 6 0 12373.90 12418.70 51.95 o 6 6 0 29391.20 28402.60 228.86 o 1 7 0 36765.20 36868.10 97.87 o 3 7 0 7433.40 7211.78 36.35 o 5 7 0 33886.30 34889.20 150.86 o 7 7 0 659.19 663.69 22.02 o 0 8 0 11922.70 11845.30 76.76 o 2 8 0 17544.50 16712.00 81.08 o 4 8 0 14986.20 15069.70 58.13 o 6 8 0 1904.15 1761.54 24.32 o 8 8 0 8062.41 8053.44 72.21 o 1 9 0 9039.27 8910.37 43.60 o 3 9 0 11899.60 11657.70 46.76 o 5 9 0 1878.58 1879.94 25.77 o 7 9 0 7418.22 7362.59 49.06 o 9 9 0 124.28 122.62 6.59 o 0 10 0 10446.50 10943.30 89.01 o 2 10 0 3235.67 3186.93 45.96 o 4 10 0 3969.99 3885.08 25.59 o 6 10 0 4271.71 4244.44 30.50 o 8 10 0 180.01 191.25 5.53 o 1 11 0 3259.64 3256.93 23.31 o 3 11 0 2845.26 2823.32 26.59 o 5 11 0 2453.60 2512.89 21.15 o 7 11 0 411.48 404.38 9.49 o 0 12 0 961.83 957.48 23.61 o 2 12 0 2832.40 2927.37 22.88 o 4 12 0 1019.82 1016.88 12.13 o 1 13 0 1173.74 1155.49 15.83 o 1 2 1 19511.90 19050.60 32.13 o -1 2 1 19511.70 18866.80 32.13 o 2 3 1 5391.65 5689.82 44.20 o -2 3 1 5383.62 5632.58 33.76 o 1 4 1 31679.30 31938.70 81.69 o -1 4 1 31668.20 31210.60 81.10 o 3 4 1 9812.25 9737.09 45.68 o -3 4 1 9818.16 9816.05 42.26 o 2 5 1 64.58 73.76 4.08 o -2 5 1 64.20 53.47 3.95 o 4 5 1 243.51 216.77 9.22 o -4 5 1 242.41 228.23 7.91 o 1 6 1 17842.20 17804.70 93.52 o -1 6 1 17863.90 18288.20 95.31 o 3 6 1 7748.65 7599.85 37.01 o -3 6 1 7737.69 7919.87 37.95 o 5 6 1 777.68 789.57 12.01 o -5 6 1 778.99 790.10 12.01 o 0 7 1 33.35 -0.13 2.90 < 2 7 1 778.31 777.83 12.53 o -2 7 1 783.13 791.00 11.87 o 4 7 1 1003.67 1036.34 16.10 o -4 7 1 1001.52 1004.94 13.46 o 6 7 1 175.47 168.08 6.19 o -6 7 1 175.41 168.61 6.19 o 1 8 1 4901.25 4912.44 29.70 o -1 8 1 4884.70 4935.47 29.57 o 3 8 1 3115.32 3080.38 27.05 o -3 8 1 3124.02 3099.35 30.09 o 5 8 1 979.60 982.37 14.38 o -5 8 1 977.29 990.42 14.25 o 7 8 1 49.35 54.78 4.08 o -7 8 1 49.58 51.10 3.95 o 2 9 1 685.59 679.47 11.87 o -2 9 1 681.78 678.42 11.74 o 4 9 1 1266.48 1302.66 16.24 o -4 9 1 1268.67 1314.79 15.31 o 6 9 1 664.55 667.33 10.68 o -6 9 1 664.50 660.60 10.68 o 8 9 1 71.81 71.90 3.95 o -8 9 1 71.67 73.35 3.95 o 1 10 1 620.73 610.91 16.87 o -1 10 1 625.70 617.75 14.50 o 3 10 1 688.39 656.43 12.13 o -3 10 1 684.74 713.13 12.13 o 5 10 1 587.82 581.41 10.68 o -5 10 1 589.61 599.21 10.15 o 7 10 1 233.27 229.07 6.19 o -7 10 1 232.78 233.02 6.19 o 0 11 1 0.06 3.29 2.50 < 2 11 1 197.97 202.46 6.45 o -2 11 1 199.12 191.52 6.32 o 4 11 1 478.37 472.04 9.36 o -4 11 1 477.62 475.34 9.49 o 6 11 1 422.02 418.62 10.15 o -6 11 1 422.05 412.82 9.22 o 1 12 1 23.93 21.20 3.03 o -1 12 1 23.42 20.54 3.56 o 3 12 1 85.94 100.88 6.19 o -3 12 1 86.75 83.36 5.79 o 5 12 1 180.16 171.62 5.53 o -5 12 1 179.51 174.79 5.27 o 0 13 1 0.19 1.98 2.11 < 2 13 1 24.91 30.55 4.08 o -2 13 1 24.81 24.49 4.35 o 1 1 2 16340.80 15921.60 25.45 o 0 2 2 44472.30 46307.50 60.77 o 2 2 2 111603.00 104320.00 174.70 o 1 3 2 32980.50 33151.00 97.61 o -1 3 2 32978.20 32453.60 88.32 o 0 4 2 63330.40 62616.40 122.06 o 2 4 2 561.35 608.32 9.11 o -2 4 2 554.14 616.02 9.90 o 4 4 2 39091.10 37499.50 89.69 o 1 5 2 5495.79 5478.91 30.91 o -1 5 2 5504.49 5384.61 28.49 o 3 5 2 45422.80 43819.10 100.67 o -3 5 2 45415.30 42920.90 99.47 o 0 6 2 7684.16 7932.77 50.71 o 2 6 2 19525.50 19367.50 61.18 o -2 6 2 19554.80 19675.60 61.87 o 4 6 2 2362.51 2432.36 21.86 o -4 6 2 2356.57 2365.67 23.18 o 6 6 2 16338.40 16205.40 111.55 o 1 7 2 14299.40 14428.60 55.89 o -1 7 2 14264.30 14406.10 55.76 o 3 7 2 1343.38 1370.57 15.46 o -3 7 2 1354.30 1375.52 15.72 o 5 7 2 21095.20 21574.20 67.04 o -5 7 2 21095.20 21441.70 66.48 o 7 7 2 186.58 192.32 7.77 o 0 8 2 4457.59 4569.05 28.47 o 2 8 2 8652.12 8730.58 78.80 o -2 8 2 8658.99 8806.41 65.51 o 4 8 2 8202.97 8362.87 42.32 o -4 8 2 8208.75 8273.35 45.26 o 6 8 2 786.42 781.87 18.33 o -6 8 2 791.34 755.35 21.49 o 8 8 2 6220.64 6384.79 41.51 o 1 9 2 4447.13 4416.90 29.76 o -1 9 2 4456.82 4348.16 31.76 o 3 9 2 7120.28 7136.67 35.78 o -3 9 2 7119.43 7148.85 35.91 o 5 9 2 924.40 910.76 14.24 o -5 9 2 923.52 945.58 14.77 o 7 9 2 5682.60 5541.83 38.02 o -7 9 2 5681.62 5729.54 38.28 o 9 9 2 81.01 78.49 4.87 o 0 10 2 7079.52 6826.34 68.84 o 2 10 2 1791.63 1784.39 18.36 o -2 10 2 1790.86 1860.49 18.89 o 4 10 2 2685.34 2731.15 21.43 o -4 10 2 2691.88 2748.81 21.30 o 6 10 2 3294.29 3337.36 24.49 o -6 10 2 3293.17 3286.01 24.49 o 8 10 2 135.74 133.29 6.06 o -8 10 2 138.68 137.90 5.14 o 1 11 2 2205.34 2200.80 21.68 o -1 11 2 2220.94 2228.70 24.19 o 3 11 2 2030.74 1965.05 18.63 o -3 11 2 2020.41 2066.06 19.42 o 5 11 2 1838.59 1801.84 17.57 o -5 11 2 1844.30 1812.77 17.70 o 7 11 2 310.30 300.11 9.35 o -7 11 2 310.96 298.39 9.35 o 0 12 2 653.52 639.45 10.02 o 2 12 2 2225.06 2189.57 18.10 o -2 12 2 2221.82 2195.80 19.16 o 4 12 2 793.55 772.74 10.55 o -4 12 2 799.10 746.76 10.28 o 6 12 2 557.15 513.59 22.27 o -6 12 2 555.93 545.88 23.72 o 1 13 2 970.12 936.69 15.82 o -1 13 2 955.39 974.46 16.22 o 3 13 2 514.10 535.32 23.72 o -3 13 2 527.20 500.64 22.80 o 1 2 3 15037.40 15526.00 27.68 o -1 2 3 15022.40 15410.40 28.70 o 0 3 3 0.04 1.58 1.84 < 2 3 3 3243.22 3509.88 21.40 o -2 3 3 3237.23 3344.66 20.86 o 1 4 3 22882.60 22760.40 66.00 o -1 4 3 22898.80 22661.40 65.56 o 3 4 3 8221.22 8395.25 45.56 o -3 4 3 8216.42 8303.22 37.56 o 2 5 3 22.76 17.12 2.90 o -2 5 3 21.90 14.75 3.56 o 4 5 3 141.62 136.21 6.19 o -4 5 3 141.09 147.41 5.93 o 1 6 3 13812.50 13495.80 52.39 o -1 6 3 13800.00 13518.20 48.69 o 3 6 3 5766.65 5706.31 33.30 o -3 6 3 5772.64 5799.07 36.24 o 5 6 3 591.68 596.66 11.74 o -5 6 3 592.24 593.23 10.28 o 0 7 3 7.69 0.26 2.77 < 2 7 3 675.81 649.60 11.34 o -2 7 3 671.03 666.89 10.82 o 4 7 3 817.35 768.84 14.51 o -4 7 3 820.97 802.60 14.78 o 6 7 3 145.09 154.76 6.06 o -6 7 3 144.14 148.71 6.32 o 1 8 3 3752.72 3552.48 49.27 o -1 8 3 3760.06 3661.91 40.10 o 3 8 3 2320.24 2386.27 20.51 o -3 8 3 2317.55 2366.45 21.83 o 5 8 3 776.24 779.65 12.40 o -5 8 3 775.51 783.47 12.53 o 7 8 3 39.40 41.22 4.48 o -7 8 3 39.73 45.96 4.08 o 0 9 3 3.12 0.53 3.42 < 2 9 3 568.58 554.07 9.89 o -2 9 3 574.02 582.01 10.81 o 4 9 3 985.50 976.72 16.36 o -4 9 3 980.79 969.88 16.09 o 6 9 3 542.13 523.12 9.89 o -6 9 3 544.36 563.97 9.75 o 8 9 3 58.29 59.39 3.82 o -8 9 3 57.84 64.92 3.82 o 1 10 3 451.75 460.46 9.75 o -1 10 3 450.45 436.87 8.70 o 3 10 3 542.61 550.02 11.20 o -3 10 3 542.75 530.51 11.07 o 5 10 3 446.33 446.86 14.10 o -5 10 3 446.87 461.09 14.23 o 7 10 3 185.79 182.82 6.98 o -7 10 3 185.17 177.82 6.85 o 0 11 3 5.91 4.74 2.63 < 2 11 3 150.28 147.12 8.69 o -2 11 3 148.12 150.28 7.51 o 4 11 3 387.73 388.17 9.09 o -4 11 3 390.23 389.22 9.22 o 6 11 3 331.97 319.48 7.38 o -6 11 3 330.56 328.58 7.51 o 1 12 3 15.14 18.96 2.90 o -1 12 3 15.07 14.22 2.77 o 3 12 3 65.92 61.37 3.82 o -3 12 3 66.01 63.34 3.82 o 5 12 3 141.29 137.24 9.61 o -5 12 3 140.90 152.25 9.75 o 0 13 3 0.03 1.71 3.03 < 2 13 3 20.08 23.31 7.77 o -2 13 3 20.54 21.07 5.00 o 1 1 4 134435.00 132440.00 157.51 o 0 2 4 31407.80 30700.50 41.90 o 2 2 4 286574.00 312834.00 439.82 o 1 3 4 132880.00 132967.00 194.99 o -1 3 4 132870.00 134372.00 196.01 o 3 3 4 32271.60 31796.60 104.41 o 0 4 4 154241.00 150501.00 311.51 o 2 4 4 28662.80 28762.30 70.42 o -2 4 4 28613.50 28898.90 80.96 o 4 4 4 76799.80 71924.60 173.89 o 1 5 4 38142.40 37670.10 87.25 o -1 5 4 38167.70 37709.10 87.37 o 3 5 4 79531.10 76267.20 154.57 o -3 5 4 79536.70 75141.20 165.81 o 5 5 4 4266.00 4276.67 31.27 o 0 6 4 30202.00 30470.30 90.69 o 2 6 4 40643.80 40881.00 95.10 o -2 6 4 40649.60 40675.10 101.54 o 4 6 4 11649.00 11847.10 49.43 o -4 6 4 11618.40 11507.60 52.01 o 6 6 4 21447.90 21554.40 74.99 o 1 7 4 28266.70 28926.70 83.86 o -1 7 4 28229.70 28251.30 82.61 o 3 7 4 7224.01 7392.84 38.43 o -3 7 4 7238.14 7293.66 35.61 o 5 7 4 24617.00 24466.50 74.86 o -5 7 4 24622.00 24583.60 74.86 o 7 7 4 922.59 915.25 12.40 o 0 8 4 9644.55 9991.87 59.04 o 2 8 4 14567.20 14573.50 51.88 o -2 8 4 14555.60 14422.10 55.68 o 4 8 4 11392.80 11866.50 59.12 o -4 8 4 11380.10 11810.50 50.10 o 6 8 4 1954.11 1957.70 19.03 o -6 8 4 1951.58 1994.06 20.75 o 8 8 4 5884.74 5964.79 35.23 o 1 9 4 7507.35 7544.81 46.77 o -1 9 4 7514.99 7264.48 44.90 o 3 9 4 9072.04 9134.37 42.73 o -3 9 4 9073.17 9186.70 40.32 o 5 9 4 1903.11 1878.09 18.63 o -5 9 4 1898.47 1875.34 21.67 o 7 9 4 5408.85 5350.49 30.69 o -7 9 4 5408.31 5228.94 30.02 o 9 9 4 176.26 190.72 7.77 o 0 10 4 8222.52 8394.81 37.95 o 2 10 4 2750.53 2765.12 21.17 o -2 10 4 2742.74 2778.96 22.50 o 4 10 4 3361.86 3435.51 27.28 o -4 10 4 3360.02 3299.25 26.75 o 6 10 4 3230.02 3313.04 23.96 o -6 10 4 3222.31 3279.63 22.11 o 8 10 4 225.30 233.42 11.72 o -8 10 4 227.92 252.78 18.31 o 1 11 4 2650.50 2714.66 23.41 o -1 11 4 2676.15 2799.07 26.45 o 3 11 4 2407.95 2384.11 19.04 o -3 11 4 2385.80 2353.49 20.23 o 5 11 4 1894.21 1882.53 17.57 o -5 11 4 1902.59 1964.89 19.94 o 7 11 4 418.90 481.46 23.98 o -7 11 4 418.44 409.39 21.35 o 0 12 4 859.42 827.68 17.67 o 2 12 4 2243.26 2270.14 17.97 o -2 12 4 2234.93 2252.76 18.10 o 4 12 4 848.75 883.17 14.24 o -4 12 4 855.90 847.94 18.20 o 1 13 4 976.62 949.07 22.15 o -1 13 4 951.78 967.74 31.65 o 0 1 5 7.33 8.82 1.19 o 1 2 5 7483.95 7701.11 20.60 o -1 2 5 7476.29 7545.48 19.79 o 2 3 5 2544.31 2586.61 15.03 o -2 3 5 2538.17 2615.07 16.36 o 1 4 5 14269.50 14544.00 47.38 o 3 4 5 3958.21 4074.34 25.60 o -3 4 5 3959.95 4103.77 25.47 o 0 5 5 1.57 6.19 2.50 < 2 5 5 84.65 93.12 5.66 o -2 5 5 82.65 89.56 5.14 o 4 5 5 93.99 91.41 4.61 o -4 5 5 93.73 108.00 5.00 o 1 6 5 7987.67 8131.12 41.44 o -1 6 5 7996.63 8006.10 35.52 o 3 6 5 3517.41 3585.29 25.24 o -3 6 5 3511.47 3412.98 24.84 o 5 6 5 315.58 301.75 8.83 o -5 6 5 317.44 303.33 8.30 o 0 7 5 39.70 28.31 4.21 o 2 7 5 420.60 426.92 10.81 o -2 7 5 421.02 436.02 9.23 o 4 7 5 546.66 557.12 10.28 o -4 7 5 547.58 543.41 10.15 o 6 7 5 107.23 111.55 6.32 o -6 7 5 106.37 106.42 6.98 o 1 8 5 2129.91 2235.53 20.50 o -1 8 5 2119.21 2093.83 18.12 o 3 8 5 1434.14 1419.42 15.19 o -3 8 5 1441.08 1444.60 15.32 o 5 8 5 433.66 427.11 10.54 o -5 8 5 430.61 449.65 10.02 o 7 8 5 23.68 20.94 2.90 o -7 8 5 24.20 31.21 3.16 o 0 9 5 7.47 1.84 2.77 < 2 9 5 334.95 334.15 8.17 o -2 9 5 335.29 351.01 9.09 o 4 9 5 670.41 707.43 13.32 o -4 9 5 669.05 691.88 13.18 o 6 9 5 336.29 335.71 12.12 o -6 9 5 337.70 349.93 9.49 o 8 9 5 42.01 38.32 3.95 o -8 9 5 41.57 40.69 3.69 o 1 10 5 251.75 252.80 7.64 o -1 10 5 255.31 261.10 7.25 o 3 10 5 287.75 282.45 7.90 o -3 10 5 284.47 292.73 7.51 o 5 10 5 284.11 272.96 7.51 o -5 10 5 286.42 287.72 6.85 o 7 10 5 117.96 120.51 6.45 o -7 10 5 117.04 113.92 5.66 o 0 11 5 1.50 5.00 2.50 < 2 11 5 103.54 107.60 4.61 o -2 11 5 103.03 98.51 4.35 o 4 11 5 230.25 227.23 8.56 o -4 11 5 231.21 233.29 8.56 o 6 11 5 215.90 215.10 7.11 o -6 11 5 215.01 219.71 7.38 o 1 12 5 6.78 5.66 2.77 < -1 12 5 6.43 10.14 3.42 < 3 12 5 35.61 35.03 3.69 o -3 12 5 36.44 39.37 3.42 o 0 13 5 0.35 -0.13 4.35 < 0 0 6 66476.00 71538.00 158.80 o 1 1 6 6132.35 6017.36 18.54 o 0 2 6 5681.67 5804.44 18.88 o 2 2 6 42723.40 42051.00 72.76 o 1 3 6 15190.90 15010.10 36.61 o -1 3 6 15201.70 14627.30 36.61 o 3 3 6 981.03 939.89 11.36 o 0 4 6 25789.70 26144.40 65.99 o 2 4 6 997.30 1003.32 11.76 o -2 4 6 983.39 957.83 12.95 o 4 4 6 17921.70 17314.40 64.21 o 1 5 6 4308.36 4340.91 28.00 o -1 5 6 4312.28 4241.20 26.93 o 3 5 6 22211.30 22471.20 65.68 o -3 5 6 22204.50 22021.70 69.59 o 5 5 6 432.30 438.52 8.30 o 0 6 6 6349.78 6253.97 34.80 o 2 6 6 9657.36 9712.93 38.71 o -2 6 6 9706.50 9919.42 39.51 o 4 6 6 2659.07 2815.30 23.84 o -4 6 6 2655.27 2710.31 23.45 o 6 6 6 8615.65 8402.59 42.59 o 1 7 6 8438.45 8561.95 47.64 o -1 7 6 8404.34 8470.60 52.22 o 3 7 6 1674.38 1779.35 18.77 o -3 7 6 1679.28 1757.37 19.16 o 5 7 6 10657.60 10388.50 44.22 o -5 7 6 10661.20 10303.90 43.82 o 7 7 6 413.37 401.12 8.04 o 0 8 6 2859.14 2886.01 22.78 o 2 8 6 5845.19 5819.39 32.64 o -2 8 6 5855.61 5774.37 32.78 o 4 8 6 4677.00 4691.40 27.37 o -4 8 6 4691.22 4789.18 27.63 o 6 8 6 928.65 946.60 12.93 o -6 8 6 936.42 972.03 12.27 o 8 8 6 3320.99 3423.54 37.07 o 1 9 6 3171.27 3217.25 25.57 o -1 9 6 3170.60 3154.21 22.12 o 3 9 6 4117.54 4192.10 27.59 o -3 9 6 4128.36 4239.42 27.99 o 5 9 6 989.90 976.98 14.11 o -5 9 6 984.91 984.78 13.06 o 7 9 6 3014.42 3068.76 26.73 o -7 9 6 3014.59 3117.72 26.99 o 9 9 6 151.43 140.27 9.22 o 0 10 6 4324.34 4393.99 26.40 o 2 10 6 1311.91 1301.16 16.23 o -2 10 6 1316.27 1291.11 15.97 o 4 10 6 1915.21 1914.40 18.10 o -4 10 6 1922.26 1889.65 18.10 o 6 10 6 1880.77 1941.36 23.51 o -6 10 6 1881.88 1861.32 22.58 o 8 10 6 195.38 185.85 14.75 o -8 10 6 199.60 196.26 15.02 o 1 11 6 1469.29 1475.70 17.16 o -1 11 6 1501.93 1544.31 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