#------------------------------------------------------------------------------ #$Date: 2016-04-06 22:07:23 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181918 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/30/04/2300495.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_2300495 _cell_angle_alpha 90.000 _cell_angle_beta 102.950 _cell_angle_gamma 90.000 _cell_length_a 18.5680 _cell_length_b 9.5040 _cell_length_c 21.3780 _exptl_crystal_F_000 1652.00 _reflns_d_resolution_high 0.7890 _cod_data_source_file aj52426-Agsup12.hkl _cod_data_source_block 6-(Ag) #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21n in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 376.50 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_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 95149.16 95276.16 2783.53 o 4 0 0 4979.46 4913.41 152.76 o 6 0 0 2810.76 2764.85 114.57 o 10 0 0 69.87 159.85 13.99 o 12 0 0 39.80 13.66 11.43 o 14 0 0 5922.87 6030.70 137.81 o 16 0 0 2485.56 2539.86 105.91 o 18 0 0 680.28 743.59 103.94 o 20 0 0 841.41 758.32 69.45 o 22 0 0 6724.41 6606.13 185.75 o 3 1 0 3064.66 3293.24 116.04 o 4 1 0 11360.24 11280.00 247.14 o 5 1 0 4481.43 4849.11 138.08 o 6 1 0 4942.81 5077.44 125.81 o 7 1 0 1099.38 929.33 27.81 o 8 1 0 1710.12 1812.52 33.08 o 9 1 0 15728.82 15018.73 182.87 o 10 1 0 3260.62 3206.21 47.04 o 11 1 0 2366.20 2363.83 39.95 o 12 1 0 9526.10 9738.90 107.02 o 13 1 0 163.60 121.53 13.95 o 14 1 0 2101.02 2008.94 41.07 o 15 1 0 582.53 550.07 28.67 o 16 1 0 309.79 349.19 25.48 o 17 1 0 517.50 547.64 34.14 o 18 1 0 661.75 691.48 43.70 o 19 1 0 1954.80 1866.22 69.08 o 20 1 0 617.97 647.84 49.49 o 21 1 0 4386.46 4442.69 103.07 o 22 1 0 1058.07 996.17 59.45 o 0 2 0 27806.49 28516.83 601.82 o 1 2 0 6109.58 6427.98 139.70 o 2 2 0 48.48 78.16 11.29 o 3 2 0 21794.19 23060.15 413.07 o 4 2 0 49766.70 52603.00 779.77 o 5 2 0 38950.08 41783.48 623.51 o 6 2 0 445.04 498.91 19.87 o 7 2 0 7001.38 6382.60 85.92 o 8 2 0 21940.29 22118.21 243.18 o 9 2 0 31364.25 32192.59 327.71 o 10 2 0 20412.77 19873.12 199.17 o 11 2 0 1492.74 1527.76 31.07 o 12 2 0 439.05 496.16 22.31 o 13 2 0 758.51 780.35 32.32 o 14 2 0 9095.03 9199.13 113.47 o 15 2 0 1757.76 1851.94 51.23 o 16 2 0 1553.49 1514.69 47.97 o 17 2 0 0.32 -21.33 21.33 o 18 2 0 2209.54 2314.35 96.65 o 19 2 0 34.31 26.96 23.91 o 20 2 0 6966.71 6833.21 113.62 o 21 2 0 23.14 27.98 23.68 o 22 2 0 2336.46 2496.87 88.03 o 1 3 0 34712.16 36411.18 485.57 o 2 3 0 27.10 31.01 9.39 o 3 3 0 29.52 86.47 12.28 o 4 3 0 176.88 199.66 15.66 o 5 3 0 4953.39 4418.66 64.82 o 6 3 0 32902.59 33561.28 361.34 o 7 3 0 9951.52 9903.26 118.89 o 8 3 0 42094.96 40930.75 469.15 o 9 3 0 6901.78 6844.85 88.38 o 10 3 0 2826.21 2687.80 46.40 o 11 3 0 267.45 254.33 18.16 o 12 3 0 475.83 527.91 22.82 o 13 3 0 727.15 758.77 26.41 o 14 3 0 540.41 554.95 26.71 o 15 3 0 5.12 22.43 17.71 o 16 3 0 204.62 248.74 23.48 o 17 3 0 9.66 -20.29 20.62 o 18 3 0 124.69 98.39 26.67 o 19 3 0 739.17 763.46 42.00 o 20 3 0 186.07 225.37 36.85 o 21 3 0 720.11 770.26 43.35 o 22 3 0 2627.46 2749.41 74.09 o 0 4 0 27394.23 29664.82 408.97 o 1 4 0 4635.25 4674.93 60.31 o 2 4 0 4750.46 4868.88 75.11 o 3 4 0 15469.90 15781.31 180.05 o 4 4 0 19343.97 20414.38 228.93 o 5 4 0 236.02 211.38 15.18 o 6 4 0 53953.73 55892.51 594.70 o 7 4 0 1109.96 944.25 34.05 o 8 4 0 2009.80 2558.40 61.83 o 9 4 0 11713.38 12031.63 136.94 o 10 4 0 450.49 437.16 26.86 o 11 4 0 2945.25 2776.76 51.10 o 12 4 0 101.56 97.74 17.71 o 13 4 0 1353.24 1336.03 39.14 o 14 4 0 670.40 689.09 34.17 o 15 4 0 133.11 81.55 21.76 o 16 4 0 266.34 303.64 27.07 o 17 4 0 1010.09 1083.88 53.12 o 18 4 0 706.11 728.55 39.99 o 19 4 0 194.23 187.88 30.40 o 20 4 0 25.90 15.61 30.54 o 21 4 0 222.41 175.80 36.24 o 1 5 0 3443.74 3117.52 40.81 o 2 5 0 26932.56 27958.35 309.38 o 3 5 0 48.61 50.29 12.57 o 4 5 0 10281.53 10572.31 115.31 o 5 5 0 121.66 142.91 13.04 o 6 5 0 77.07 59.09 14.10 o 7 5 0 10088.25 10027.45 126.94 o 8 5 0 1985.84 1902.08 43.24 o 9 5 0 6427.68 6154.53 88.99 o 10 5 0 5948.96 6112.88 77.00 o 11 5 0 662.12 708.27 25.10 o 12 5 0 252.00 272.56 23.16 o 13 5 0 5679.30 5419.78 137.09 o 14 5 0 48.87 47.73 22.47 o 15 5 0 6162.37 6323.97 104.39 o 16 5 0 2147.68 2312.14 61.35 o 17 5 0 1630.00 1643.91 51.63 o 18 5 0 1806.57 1816.66 59.18 o 19 5 0 1572.73 1694.09 58.85 o 20 5 0 72.84 116.57 34.39 o 0 6 0 10258.88 10504.74 169.90 o 1 6 0 158.53 159.60 18.38 o 2 6 0 326.46 285.29 18.26 o 3 6 0 275.52 445.10 25.21 o 4 6 0 1417.68 1495.17 39.76 o 5 6 0 3418.25 3496.26 52.83 o 6 6 0 5365.86 5385.25 73.30 o 7 6 0 17090.70 17137.45 204.16 o 8 6 0 6628.33 6619.09 95.80 o 9 6 0 4196.45 3976.19 73.91 o 10 6 0 35.23 10.64 19.02 o 11 6 0 13.30 9.43 20.40 o 12 6 0 1705.81 1675.53 51.96 o 13 6 0 589.26 586.73 38.95 o 14 6 0 4390.89 4452.58 92.84 o 15 6 0 593.11 535.15 40.11 o 16 6 0 2902.27 2957.96 79.28 o 17 6 0 17.79 -16.00 30.09 o 18 6 0 94.50 176.66 54.39 o 19 6 0 164.15 139.08 45.11 o 1 7 0 32.68 34.55 14.95 o 2 7 0 497.99 445.96 27.41 o 3 7 0 1371.64 1417.68 38.28 o 4 7 0 24.74 51.74 14.22 o 5 7 0 10458.71 10141.96 118.12 o 6 7 0 684.08 709.87 26.39 o 7 7 0 2428.59 2496.94 50.04 o 8 7 0 57.58 45.96 18.56 o 9 7 0 5357.57 5192.57 86.41 o 10 7 0 105.70 107.40 24.31 o 11 7 0 6124.72 6029.62 97.43 o 12 7 0 16.35 57.94 24.96 o 13 7 0 861.39 932.05 49.60 o 14 7 0 340.83 435.57 39.10 o 15 7 0 1753.80 1663.78 63.51 o 16 7 0 151.83 202.10 36.30 o 17 7 0 2880.25 3065.19 84.99 o 18 7 0 160.34 238.82 41.82 o 0 8 0 956.45 985.72 62.55 o 1 8 0 299.04 333.29 31.34 o 2 8 0 985.20 1050.17 46.11 o 3 8 0 1415.30 1391.57 54.06 o 4 8 0 1356.56 1272.11 43.11 o 5 8 0 2255.28 2283.02 56.48 o 6 8 0 3142.71 3101.95 57.38 o 7 8 0 2520.85 2434.07 58.91 o 8 8 0 11.25 13.78 19.90 o 9 8 0 71.88 43.42 22.65 o 10 8 0 2797.17 2955.21 62.37 o 11 8 0 3033.45 3043.08 65.48 o 12 8 0 1839.93 1900.84 56.94 o 13 8 0 300.14 377.32 38.33 o 14 8 0 3012.45 3137.06 83.59 o 15 8 0 1490.45 1447.59 74.89 o 16 8 0 5843.94 6164.48 124.09 o 17 8 0 2590.41 2879.20 95.28 o 1 9 0 2924.79 3021.95 83.89 o 2 9 0 414.61 393.06 36.70 o 3 9 0 702.96 668.63 42.78 o 4 9 0 388.35 358.21 36.00 o 5 9 0 2103.90 2031.94 95.25 o 6 9 0 19.15 14.91 22.38 o 7 9 0 423.13 379.21 32.02 o 8 9 0 50.05 33.99 27.40 o 9 9 0 746.44 755.73 48.16 o 10 9 0 379.78 395.10 32.94 o 11 9 0 418.95 421.71 33.24 o 12 9 0 107.85 137.11 31.44 o 13 9 0 3799.76 3922.88 94.89 o 14 9 0 386.55 417.50 43.90 o 15 9 0 8248.30 8416.17 154.16 o 0 10 0 7.88 16.57 46.08 o 1 10 0 4017.41 4321.66 95.50 o 2 10 0 305.09 307.29 39.83 o 3 10 0 8051.06 8163.63 137.49 o 4 10 0 79.14 100.01 33.88 o 5 10 0 631.53 693.49 47.07 o 6 10 0 318.08 321.95 31.03 o 7 10 0 573.47 559.40 35.74 o 8 10 0 270.09 238.00 33.12 o 9 10 0 178.98 168.76 33.91 o 10 10 0 60.13 27.74 31.19 o 11 10 0 514.31 481.82 57.14 o 12 10 0 1733.18 1699.26 75.41 o 1 11 0 879.04 830.24 54.47 o 2 11 0 1348.49 1242.82 70.09 o 3 11 0 1422.51 1419.68 74.26 o 4 11 0 599.59 643.45 50.34 o 5 11 0 2514.46 2488.38 83.14 o 6 11 0 620.53 619.94 50.32 o 7 11 0 167.18 189.54 40.03 o 8 11 0 737.13 757.31 45.21 o 9 11 0 783.01 793.44 46.35 o 0 12 0 57.64 108.75 60.35 o 1 12 0 26.61 26.92 40.40 o 2 12 0 363.38 269.16 171.86 o -23 0 1 77.16 142.12 55.99 o -21 0 1 186.37 253.84 55.80 o -19 0 1 2283.05 2398.11 107.19 o -17 0 1 6399.32 6538.50 190.19 o -15 0 1 6270.39 5888.42 147.63 o -13 0 1 1153.26 1091.48 45.83 o -11 0 1 11486.22 11117.86 252.77 o -9 0 1 2491.30 2568.68 48.69 o -7 0 1 16244.58 17285.28 306.62 o -5 0 1 141753.52 145429.97 3004.28 o -3 0 1 18600.97 18271.44 549.36 o 3 0 1 4074.80 4096.71 138.08 o 5 0 1 1219.71 1147.96 100.62 o 7 0 1 13005.01 12305.16 196.73 o 9 0 1 1565.22 1580.45 50.52 o 11 0 1 26377.39 26905.35 372.49 o 13 0 1 9087.28 9139.65 127.78 o 15 0 1 42.80 24.76 32.67 o 17 0 1 2.38 -7.78 36.30 o 19 0 1 3617.52 3594.46 123.96 o 21 0 1 6762.58 6734.94 186.73 o -23 1 1 64.38 128.50 42.38 o -22 1 1 3074.65 3037.76 87.94 o -21 1 1 213.31 216.14 38.48 o -20 1 1 846.16 813.88 50.58 o -19 1 1 503.53 516.33 40.80 o -18 1 1 206.14 146.30 30.37 o -17 1 1 2890.64 2849.01 72.08 o -16 1 1 25.01 39.14 17.16 o -15 1 1 19571.45 19495.45 243.52 o -14 1 1 6990.78 6879.98 87.76 o -13 1 1 6544.29 6360.81 86.36 o -12 1 1 1697.50 1730.49 34.23 o -11 1 1 1620.57 1608.51 31.91 o -10 1 1 5161.58 5377.33 72.42 o -9 1 1 729.95 626.18 25.97 o -8 1 1 8479.29 8370.45 106.81 o -7 1 1 822.06 722.33 28.38 o -6 1 1 96242.17 99053.54 1681.68 o -5 1 1 6088.95 5993.28 141.07 o -4 1 1 28429.53 28692.59 604.99 o 3 1 1 15855.24 16323.70 495.01 o 4 1 1 15346.67 15417.03 332.86 o 5 1 1 25812.88 26539.96 461.31 o 6 1 1 468.04 552.99 23.55 o 7 1 1 4042.92 4385.41 62.37 o 8 1 1 552.27 546.29 19.43 o 9 1 1 19229.04 18940.90 188.64 o 10 1 1 396.42 506.32 17.95 o 11 1 1 12.59 24.35 10.43 o 12 1 1 5975.72 6114.09 74.32 o 13 1 1 8488.53 8537.88 98.10 o 14 1 1 485.27 548.73 22.38 o 15 1 1 3180.55 3272.12 59.62 o 16 1 1 3456.75 3440.20 68.43 o 17 1 1 195.11 192.13 23.45 o 18 1 1 121.13 108.44 26.68 o 19 1 1 1217.43 1268.01 63.83 o 20 1 1 9876.56 9647.94 164.22 o 21 1 1 197.28 182.92 37.90 o 22 1 1 4723.66 4912.10 111.89 o -22 2 1 136.60 104.61 37.84 o -21 2 1 3104.24 3219.58 86.86 o -20 2 1 3052.96 3135.71 69.16 o -19 2 1 261.15 284.89 34.53 o -18 2 1 2982.57 2926.67 64.82 o -17 2 1 2753.55 2730.61 61.24 o -16 2 1 2964.08 3077.82 64.09 o -15 2 1 1905.01 1954.18 43.68 o -14 2 1 11864.19 11613.71 136.10 o -13 2 1 8539.40 8465.84 103.99 o -12 2 1 10566.99 10511.99 122.43 o -11 2 1 35.34 47.12 12.25 o -10 2 1 5352.51 5532.16 71.08 o -9 2 1 9608.69 9409.14 113.44 o -8 2 1 1389.49 1422.04 32.56 o -7 2 1 42966.92 41224.95 467.93 o -6 2 1 1072.55 1079.12 29.42 o -5 2 1 27441.93 26930.03 406.85 o -4 2 1 6211.62 6141.75 103.26 o -3 2 1 3983.79 4200.61 86.84 o -2 2 1 589.01 607.59 37.46 o -1 2 1 8815.70 8867.40 189.03 o 0 2 1 2.71 30.28 9.33 o 1 2 1 3256.21 3413.50 48.99 o 2 2 1 18472.99 18667.17 285.25 o 3 2 1 488.84 485.18 32.23 o 4 2 1 26847.04 27488.21 413.45 o 5 2 1 8947.05 8901.85 130.58 o 6 2 1 56.52 58.57 9.73 o 7 2 1 14764.92 15281.13 172.06 o 8 2 1 3774.27 4253.49 55.72 o 9 2 1 3297.71 3843.01 53.19 o 10 2 1 521.57 493.32 20.30 o 11 2 1 943.09 912.65 25.38 o 12 2 1 2564.67 2437.52 54.69 o 13 2 1 4.78 -6.79 12.55 o 14 2 1 1542.91 1524.83 39.05 o 15 2 1 3279.71 3385.33 72.90 o 16 2 1 502.66 434.66 27.64 o 17 2 1 3018.93 2909.98 65.25 o 18 2 1 3008.74 2993.13 71.73 o 19 2 1 841.80 745.34 39.62 o 20 2 1 395.46 326.35 32.23 o 21 2 1 7290.30 7387.12 122.03 o 22 2 1 121.18 124.30 39.77 o -22 3 1 455.96 450.82 38.59 o -21 3 1 670.92 690.80 40.59 o -20 3 1 897.79 870.14 43.00 o -19 3 1 8207.55 8264.50 148.94 o -18 3 1 239.28 212.58 28.47 o -17 3 1 629.27 645.60 33.14 o -16 3 1 89.18 100.66 21.49 o -15 3 1 777.29 808.47 31.37 o -14 3 1 987.10 953.57 32.49 o -13 3 1 8125.20 8032.79 101.60 o -12 3 1 441.81 459.75 22.33 o -11 3 1 12332.08 12553.68 159.80 o -10 3 1 500.48 597.97 22.66 o -9 3 1 6805.14 6868.00 83.52 o -8 3 1 54.80 137.54 13.80 o -7 3 1 3877.51 4053.13 62.06 o -6 3 1 11648.89 11406.39 132.77 o -5 3 1 5809.59 5329.59 80.09 o -4 3 1 10394.25 9831.81 132.66 o -3 3 1 2523.58 2417.75 54.79 o -2 3 1 5179.38 5259.96 81.86 o -1 3 1 18309.19 18650.79 256.02 o 0 3 1 14011.98 14318.10 200.57 o 1 3 1 1280.53 1146.89 26.04 o 2 3 1 34103.95 34479.23 464.18 o 3 3 1 45090.25 46140.96 619.13 o 4 3 1 25226.58 25568.30 297.33 o 5 3 1 17791.62 17776.69 198.54 o 6 3 1 2720.83 3002.11 47.13 o 7 3 1 581.87 834.96 37.06 o 8 3 1 674.81 728.01 26.40 o 9 3 1 3231.70 2985.91 49.27 o 10 3 1 15.80 27.16 12.87 o 11 3 1 6744.55 6596.02 84.68 o 12 3 1 6517.24 6435.16 84.12 o 13 3 1 817.07 845.34 29.20 o 14 3 1 2859.15 2730.73 54.53 o 15 3 1 357.22 384.25 25.34 o 16 3 1 1234.26 1237.36 45.85 o 17 3 1 1820.27 1872.46 53.10 o 18 3 1 143.61 125.52 27.72 o 19 3 1 2298.30 2216.54 64.85 o 20 3 1 824.51 764.90 43.16 o 21 3 1 140.79 103.86 31.17 o 22 3 1 648.18 1003.25 155.70 o -21 4 1 3167.02 3246.91 108.05 o -20 4 1 1.79 -10.81 28.81 o -19 4 1 792.44 869.03 47.42 o -18 4 1 956.51 947.80 44.57 o -17 4 1 1154.05 1031.97 43.47 o -16 4 1 9320.40 9280.05 127.54 o -15 4 1 335.35 311.63 25.90 o -14 4 1 15489.31 15174.01 197.10 o -13 4 1 222.90 247.84 23.56 o -12 4 1 2459.45 2433.03 42.39 o -11 4 1 151.31 151.83 13.62 o -10 4 1 2196.53 2079.42 40.07 o -9 4 1 319.56 370.45 19.00 o -8 4 1 993.56 935.02 28.99 o -7 4 1 1372.89 1471.39 34.29 o -6 4 1 456.38 447.25 20.37 o -5 4 1 4842.78 5161.80 67.10 o -4 4 1 2864.62 2867.53 47.04 o -3 4 1 6909.46 6424.26 73.55 o -2 4 1 5677.49 5540.87 65.98 o -1 4 1 960.41 1035.48 25.42 o 0 4 1 5120.70 5362.48 62.97 o 1 4 1 19626.83 19326.48 202.57 o 2 4 1 9497.21 9420.52 114.26 o 3 4 1 20258.75 19139.40 215.16 o 4 4 1 1.94 -0.80 10.42 o 5 4 1 1833.92 2139.58 52.13 o 6 4 1 4056.96 4612.08 66.82 o 7 4 1 5937.53 5721.08 79.75 o 8 4 1 6247.22 6199.51 90.79 o 9 4 1 2357.19 2295.71 43.92 o 10 4 1 10.87 -13.53 13.53 o 11 4 1 5336.19 5565.57 80.73 o 12 4 1 10237.14 10214.28 130.48 o 13 4 1 3631.12 3589.43 63.21 o 14 4 1 12740.58 12356.59 181.66 o 15 4 1 3717.62 3676.92 72.94 o 16 4 1 1151.58 1198.28 42.94 o 17 4 1 152.40 137.61 27.35 o 18 4 1 551.97 493.52 38.72 o 19 4 1 44.45 36.61 27.67 o 20 4 1 208.61 193.13 35.75 o 21 4 1 49.82 1.59 32.54 o -21 5 1 745.36 722.59 108.34 o -20 5 1 1244.71 1308.12 54.12 o -19 5 1 2.67 11.21 27.73 o -18 5 1 3494.35 3343.07 89.69 o -17 5 1 826.05 858.70 51.77 o -16 5 1 1903.62 1921.33 56.32 o -15 5 1 18181.45 18320.01 236.51 o -14 5 1 2212.07 2189.90 55.99 o -13 5 1 12444.55 11566.70 146.14 o -12 5 1 12236.77 12348.56 134.22 o -11 5 1 569.43 557.40 28.20 o -10 5 1 1784.23 1783.02 39.84 o -9 5 1 3253.00 3157.21 48.03 o -8 5 1 5196.13 4982.02 81.43 o -7 5 1 1526.29 1417.13 45.25 o -6 5 1 2989.98 2926.52 48.66 o -5 5 1 2086.14 2234.32 40.87 o -4 5 1 700.08 708.16 22.04 o -3 5 1 8187.33 8536.89 101.50 o -2 5 1 2726.84 2785.39 47.32 o -1 5 1 10365.01 10367.22 108.18 o 0 5 1 14709.81 15008.63 166.33 o 1 5 1 10936.33 11103.51 137.70 o 2 5 1 699.02 633.33 23.14 o 3 5 1 2904.65 2790.78 65.51 o 4 5 1 827.74 813.86 23.24 o 5 5 1 1295.10 1407.08 31.08 o 6 5 1 574.66 576.38 24.61 o 7 5 1 5319.38 5259.55 97.32 o 8 5 1 34.90 6.95 16.21 o 9 5 1 8689.46 8770.79 123.83 o 10 5 1 11418.84 11540.99 143.89 o 11 5 1 2795.02 2887.69 55.40 o 12 5 1 2794.34 2947.38 57.42 o 13 5 1 15462.00 15045.29 184.65 o 14 5 1 4767.37 4761.38 95.05 o 15 5 1 10323.24 10440.41 150.56 o 16 5 1 7167.09 7465.30 119.06 o 17 5 1 1953.79 2030.13 64.60 o 18 5 1 2365.50 2309.32 85.25 o 19 5 1 66.34 89.66 33.20 o 20 5 1 103.03 76.42 34.36 o -20 6 1 334.47 343.57 42.39 o -19 6 1 1987.07 1931.27 75.22 o -18 6 1 824.65 802.39 48.77 o -17 6 1 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