#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:40:35 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181870 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/00/2020087.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_2020087 _cell_angle_alpha 90.000 _cell_angle_beta 90.104 _cell_angle_gamma 90.000 _cell_length_a 43.2470 _cell_length_b 8.8497 _cell_length_c 13.4476 _exptl_crystal_F_000 2160.00 _reflns_d_resolution_high 0.7464 _cod_data_source_file ky30862sup3.hkl _cod_data_source_block 2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 737.02 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 6 0 0 2590.87 2602.51 113.72 o 8 0 0 497181.88 483798.91 5545.77 o 10 0 0 22572.90 20921.81 455.71 o 12 0 0 37262.89 33519.70 478.05 o 14 0 0 1850.18 2025.07 143.02 o 16 0 0 834.64 980.65 124.81 o 18 0 0 5994.12 5580.34 236.21 o 20 0 0 28979.38 25544.94 509.88 o 22 0 0 5113.96 4607.17 234.84 o 24 0 0 152.87 280.50 117.38 o 26 0 0 6048.34 5931.94 271.16 o 28 0 0 17451.02 18472.64 562.56 o 30 0 0 23202.85 21121.98 510.68 o 32 0 0 3981.00 4075.08 249.23 o 34 0 0 1523.70 1270.89 172.93 o 36 0 0 333.42 589.91 121.31 o 38 0 0 15647.01 15923.14 703.74 o 40 0 0 7057.99 7912.26 495.20 o 42 0 0 16166.16 15910.00 954.03 o 44 0 0 560.31 1119.25 429.82 o 46 0 0 2933.19 1933.90 1064.16 o 48 0 0 1541.51 1501.66 471.32 o 50 0 0 9096.33 9460.22 850.74 o 52 0 0 2103.69 1975.16 434.17 o 54 0 0 12.60 44.53 257.89 o 56 0 0 396.41 621.72 308.28 o 1 1 0 71165.27 74297.44 840.28 o 3 1 0 12065.45 10783.75 299.52 o 5 1 0 78222.00 75866.45 628.36 o 7 1 0 51526.74 50096.04 452.36 o 9 1 0 6276.67 6041.16 136.29 o 11 1 0 513.58 559.25 70.33 o 13 1 0 39158.32 36720.23 358.68 o 15 1 0 2041.28 2292.09 106.25 o 17 1 0 15168.47 14033.52 237.23 o 19 1 0 9750.37 9194.93 201.68 o 21 1 0 9449.14 8304.39 202.51 o 23 1 0 323.42 379.87 95.38 o 25 1 0 21096.93 18459.97 342.91 o 27 1 0 8433.71 8515.13 240.05 o 29 1 0 996.06 1029.23 137.94 o 31 1 0 124.76 272.87 101.75 o 33 1 0 18373.64 17186.14 393.72 o 35 1 0 415.87 487.21 130.38 o 37 1 0 16316.91 15678.83 427.63 o 39 1 0 65.31 591.05 193.01 o 41 1 0 1060.46 1236.31 199.44 o 43 1 0 2967.10 3043.29 372.84 o 45 1 0 11142.80 11018.70 564.01 o 47 1 0 0.08 730.25 223.11 o 49 1 0 1634.83 1405.56 268.91 o 51 1 0 2712.98 3124.74 371.43 o 53 1 0 1272.23 1708.08 364.73 o 55 1 0 914.20 1385.54 236.26 o 57 1 0 1411.42 1199.26 331.03 o 0 2 0 30336.48 33710.18 448.34 o 2 2 0 864.24 1064.44 83.30 o 4 2 0 286.64 324.46 73.63 o 6 2 0 7893.12 7621.05 139.33 o 8 2 0 2285.48 3029.88 100.07 o 10 2 0 104.95 198.79 69.75 o 12 2 0 2547.89 2617.43 106.74 o 14 2 0 75193.43 73882.59 665.64 o 16 2 0 5523.00 5032.35 158.69 o 18 2 0 23904.41 24384.59 339.95 o 20 2 0 10.94 208.53 81.20 o 22 2 0 25518.91 23610.66 362.42 o 24 2 0 58701.25 56877.46 681.31 o 26 2 0 33739.06 32264.26 499.82 o 28 2 0 9297.26 9792.96 289.64 o 30 2 0 3394.25 3133.96 195.33 o 32 2 0 25799.26 24776.57 496.55 o 34 2 0 15786.88 15322.81 383.77 o 36 2 0 6731.02 7465.54 329.17 o 38 2 0 330.44 1017.74 194.85 o 40 2 0 2352.07 2424.93 359.45 o 42 2 0 1068.56 1818.83 246.14 o 44 2 0 15134.25 15648.01 1096.17 o 46 2 0 1578.19 2950.22 400.94 o 48 2 0 897.96 1336.06 297.38 o 50 2 0 3.26 700.36 243.88 o 52 2 0 11310.13 10743.97 621.24 o 54 2 0 28.96 769.45 291.80 o 56 2 0 4352.92 4153.98 465.33 o 1 3 0 7113.11 6734.31 158.89 o 3 3 0 11412.20 11667.38 188.21 o 5 3 0 38766.62 44107.77 419.95 o 7 3 0 22479.50 22200.93 272.26 o 9 3 0 60953.31 64174.28 578.81 o 11 3 0 55794.43 55977.82 541.78 o 13 3 0 7862.17 8254.73 197.72 o 15 3 0 9434.76 10346.44 227.81 o 17 3 0 3033.98 3746.33 163.00 o 19 3 0 109343.71 105429.47 1096.68 o 21 3 0 1448.61 1584.42 134.27 o 23 3 0 10280.41 10434.94 243.15 o 25 3 0 3139.07 3225.28 171.87 o 27 3 0 25238.30 22656.68 415.29 o 29 3 0 4633.66 5097.22 319.38 o 31 3 0 15135.53 14683.04 380.31 o 33 3 0 20.07 64.92 139.06 o 35 3 0 5087.12 5466.80 310.54 o 37 3 0 2337.54 2719.41 294.59 o 39 3 0 21169.01 20131.95 641.43 o 41 3 0 218.42 472.56 164.16 o 43 3 0 1018.18 1156.54 196.29 o 45 3 0 449.09 987.76 385.13 o 47 3 0 9312.69 9211.53 838.10 o 49 3 0 636.21 1086.49 328.01 o 51 3 0 4191.81 3957.48 463.01 o 53 3 0 96.58 390.17 212.74 o 55 3 0 570.67 1271.83 360.90 o 0 4 0 26101.59 29567.00 595.36 o 2 4 0 4755.39 4833.92 182.83 o 4 4 0 9.35 90.27 87.09 o 6 4 0 8475.35 8335.42 205.87 o 8 4 0 5504.65 5950.33 202.35 o 10 4 0 1509.89 2323.67 146.55 o 12 4 0 24763.11 25470.00 374.35 o 14 4 0 12472.56 12277.00 268.19 o 16 4 0 323.99 485.15 97.90 o 18 4 0 20526.08 20786.47 366.17 o 20 4 0 31480.90 31528.45 479.41 o 22 4 0 1842.94 2077.17 156.89 o 24 4 0 896.76 1008.71 125.72 o 26 4 0 12074.64 12122.71 305.18 o 28 4 0 2924.47 2930.76 178.65 o 30 4 0 1691.60 1628.97 186.06 o 32 4 0 2015.63 2485.30 243.57 o 34 4 0 1964.85 1737.97 244.08 o 36 4 0 3573.18 4046.95 413.44 o 38 4 0 4792.17 4945.66 357.46 o 40 4 0 5129.20 5564.86 434.16 o 42 4 0 366.93 481.26 178.26 o 44 4 0 6119.06 4775.06 524.06 o 46 4 0 2143.71 2715.70 698.79 o 48 4 0 312.34 866.77 250.00 o 50 4 0 3594.25 3499.56 439.72 o 52 4 0 1358.08 1280.26 274.79 o 54 4 0 282.42 525.91 374.90 o 1 5 0 22557.06 25098.66 453.68 o 3 5 0 11511.53 11800.17 291.13 o 5 5 0 117279.81 128560.21 1378.33 o 7 5 0 22488.26 22989.69 398.12 o 9 5 0 10858.88 11421.53 292.52 o 11 5 0 949.79 1134.98 130.12 o 13 5 0 31062.68 31018.74 539.24 o 15 5 0 7858.23 7919.83 248.34 o 17 5 0 27219.31 26295.35 459.18 o 19 5 0 627.79 744.92 121.41 o 21 5 0 1195.05 1294.66 144.92 o 23 5 0 671.47 651.35 132.55 o 25 5 0 20734.46 19490.28 451.56 o 27 5 0 453.15 482.24 161.11 o 29 5 0 396.73 856.80 175.42 o 31 5 0 3123.06 3231.16 307.62 o 33 5 0 21134.39 21308.57 685.61 o 35 5 0 1980.00 2267.64 300.02 o 37 5 0 8813.49 8959.08 494.15 o 39 5 0 386.39 1155.84 255.00 o 41 5 0 5672.87 4868.93 409.97 o 43 5 0 3564.91 3780.73 407.45 o 45 5 0 6577.91 6140.61 449.85 o 47 5 0 3749.52 4080.45 485.16 o 49 5 0 67.59 408.90 212.24 o 51 5 0 2912.21 1439.44 360.75 o 0 6 0 58675.74 65505.15 1410.13 o 2 6 0 1217.63 1560.53 168.11 o 4 6 0 34376.95 36433.38 619.17 o 6 6 0 17141.76 19014.18 421.96 o 8 6 0 29942.21 31648.01 535.03 o 10 6 0 20839.49 23218.91 429.76 o 12 6 0 35434.71 35743.11 584.90 o 14 6 0 4.67 127.24 109.68 o 16 6 0 17327.24 17839.81 389.81 o 18 6 0 14006.46 14587.80 414.07 o 20 6 0 4659.60 5734.15 299.96 o 22 6 0 4691.17 5214.89 332.79 o 24 6 0 26.77 -24.58 143.82 o 26 6 0 3506.24 4190.00 351.90 o 28 6 0 6879.03 8058.99 422.70 o 30 6 0 13754.37 12956.01 496.25 o 32 6 0 13234.57 12913.88 553.24 o 34 6 0 151.37 523.68 196.63 o 36 6 0 534.09 677.87 191.84 o 38 6 0 6961.61 6383.42 550.62 o 40 6 0 543.35 979.67 254.41 o 42 6 0 2443.72 2918.65 363.15 o 44 6 0 698.74 801.05 236.48 o 46 6 0 899.46 801.11 347.76 o 48 6 0 0.68 438.28 272.43 o 1 7 0 2266.03 2957.53 223.28 o 3 7 0 451.13 679.79 149.29 o 5 7 0 7053.69 7685.54 312.50 o 7 7 0 857.13 1151.60 163.28 o 9 7 0 2579.04 3118.33 222.73 o 11 7 0 5095.29 5347.34 265.18 o 13 7 0 5735.30 6526.24 271.43 o 15 7 0 1846.80 1970.27 183.96 o 17 7 0 42.51 161.75 111.07 o 19 7 0 12158.57 12224.45 430.78 o 21 7 0 382.63 492.18 193.52 o 23 7 0 313.50 561.76 193.54 o 25 7 0 3631.20 3433.42 330.19 o 27 7 0 10630.58 9703.19 468.25 o 29 7 0 1264.94 1531.55 249.12 o 31 7 0 11077.96 10234.02 605.44 o 33 7 0 883.22 1305.04 319.03 o 35 7 0 3710.66 3528.13 398.83 o 37 7 0 2047.73 2279.20 332.94 o 39 7 0 10247.42 9353.71 705.56 o 41 7 0 0.44 276.16 207.87 o 43 7 0 180.96 677.71 206.10 o 45 7 0 1950.80 1426.13 298.35 o 0 8 0 5983.78 7050.69 425.21 o 2 8 0 9725.99 10305.62 325.38 o 4 8 0 8039.14 8791.89 349.22 o 6 8 0 17390.67 18367.58 478.03 o 8 8 0 5.74 117.66 113.82 o 10 8 0 29.43 306.68 124.04 o 12 8 0 1225.82 981.87 162.22 o 14 8 0 24021.46 23074.03 670.85 o 16 8 0 1629.43 2015.71 270.33 o 18 8 0 11029.49 11229.13 473.12 o 20 8 0 1880.06 2463.08 345.11 o 22 8 0 6556.47 7008.13 447.65 o 24 8 0 17488.72 17860.59 693.83 o 26 8 0 4755.01 4789.16 600.40 o 28 8 0 2004.16 2375.73 319.96 o 30 8 0 738.15 862.54 226.29 o 32 8 0 9128.06 8242.61 691.84 o 34 8 0 2348.89 2934.43 411.53 o 36 8 0 4797.65 5495.77 739.19 o 38 8 0 278.74 115.72 183.99 o 40 8 0 2596.40 1981.78 402.05 o 42 8 0 1627.79 1259.85 356.18 o 1 9 0 7557.65 7938.08 338.73 o 3 9 0 60.26 449.97 132.78 o 5 9 0 292.20 541.65 186.71 o 7 9 0 9447.87 9042.17 498.93 o 9 9 0 13629.86 13135.85 554.87 o 11 9 0 4719.93 4109.98 369.02 o 13 9 0 8353.25 8174.94 533.64 o 15 9 0 3229.87 3501.16 344.81 o 17 9 0 1292.40 1244.30 240.04 o 19 9 0 13599.34 13249.75 619.49 o 21 9 0 2655.60 2749.39 402.59 o 23 9 0 2827.22 3269.21 371.79 o 25 9 0 11.02 448.99 341.43 o 27 9 0 4061.85 3771.98 387.06 o 29 9 0 119.22 309.12 475.30 o 31 9 0 5788.63 5633.70 743.87 o 33 9 0 232.03 381.25 335.80 o 35 9 0 885.40 1531.17 341.73 o 37 9 0 579.59 1052.23 449.39 o 0 10 0 24144.46 22061.68 1227.01 o 2 10 0 1043.37 1398.63 358.68 o 4 10 0 2957.78 3221.88 386.89 o 6 10 0 7123.43 5946.34 446.74 o 8 10 0 11960.37 11778.95 641.18 o 10 10 0 485.50 893.54 229.69 o 12 10 0 4788.80 4158.59 490.70 o 14 10 0 2942.02 2306.72 365.76 o 16 10 0 1492.67 983.76 317.11 o 18 10 0 1180.40 1541.57 307.31 o 20 10 0 1528.80 1534.55 308.57 o 22 10 0 523.74 492.10 211.07 o 24 10 0 453.79 1067.18 254.34 o 26 10 0 895.07 834.45 309.21 o 28 10 0 3999.60 3704.53 563.82 o 30 10 0 5406.08 5649.39 924.85 o 1 11 0 5160.81 4516.72 472.73 o 3 11 0 477.23 1439.71 351.92 o 5 11 0 19446.13 15286.94 1055.63 o 7 11 0 1200.56 1893.50 714.90 o 9 11 0 4395.01 3635.57 472.88 o 11 11 0 632.42 517.89 208.65 o 13 11 0 11239.42 9891.91 740.86 o 15 11 0 911.07 984.04 239.70 o 17 11 0 11530.92 8968.07 755.45 o 19 11 0 29.60 89.42 273.49 o 21 11 0 2473.99 2113.00 544.45 o -57 1 1 35.64 435.22 251.45 o -55 1 1 377.50 1157.93 284.64 o -53 1 1 7364.48 7321.87 561.64 o -51 1 1 721.26 1042.36 234.07 o -49 1 1 322.44 987.18 241.33 o -47 1 1 3470.87 3632.03 378.46 o -45 1 1 13608.10 13859.43 620.01 o -43 1 1 1811.97 2167.20 333.62 o -41 1 1 1103.76 2198.72 274.47 o -39 1 1 7003.14 7750.68 432.41 o -37 1 1 2905.28 3769.40 252.91 o -35 1 1 2393.05 2607.16 191.49 o -33 1 1 183.87 225.02 86.38 o -31 1 1 10752.54 10194.34 257.45 o -29 1 1 1067.69 849.87 102.47 o -27 1 1 60.45 178.12 88.78 o -25 1 1 11497.91 10802.33 215.17 o -23 1 1 11508.37 10679.54 207.77 o -21 1 1 3817.00 3985.46 140.46 o -19 1 1 1963.66 2217.51 114.09 o -17 1 1 2726.75 2300.90 112.41 o -15 1 1 20121.93 19788.56 253.38 o -13 1 1 6384.51 5871.01 132.16 o -11 1 1 1789.25 1683.09 85.15 o -9 1 1 7465.04 7233.42 124.85 o -7 1 1 47432.45 46720.20 498.56 o -5 1 1 49761.06 53068.75 500.21 o -3 1 1 45492.06 48399.77 712.94 o -1 1 1 209534.97 239551.77 3130.19 o 1 1 1 2535.47 2748.20 78.01 o 3 1 1 47575.46 53946.13 679.68 o 5 1 1 79065.18 81165.29 721.41 o 7 1 1 69137.92 71608.95 607.20 o 9 1 1 206.02 268.02 73.64 o 11 1 1 1653.70 2017.54 101.43 o 13 1 1 22126.67 20765.80 260.56 o 15 1 1 839.28 1423.13 104.58 o 17 1 1 572.70 663.50 100.71 o 19 1 1 5415.17 5041.61 186.10 o 21 1 1 29254.38 28107.45 431.66 o 23 1 1 9.70 190.48 104.36 o 25 1 1 4045.15 4497.05 239.10 o 27 1 1 27206.48 25270.27 472.99 o 29 1 1 17752.43 17469.96 391.86 o 31 1 1 9.17 143.91 116.86 o 33 1 1 6420.28 6895.29 284.55 o 35 1 1 9411.16 9558.22 318.07 o 37 1 1 4500.07 5298.22 260.93 o 39 1 1 970.26 1834.92 325.68 o 41 1 1 2739.10 3037.05 325.87 o 43 1 1 2810.35 2062.61 333.35 o 45 1 1 69.74 269.82 192.10 o 47 1 1 2605.73 2748.45 485.18 o 49 1 1 1351.57 1944.70 330.30 o 51 1 1 3347.27 3110.59 365.45 o 53 1 1 190.21 742.82 216.23 o 55 1 1 2136.36 1780.81 533.96 o 57 1 1 333.53 706.06 267.13 o -56 2 1 552.52 525.60 316.61 o -54 2 1 1283.67 1258.14 342.76 o -52 2 1 746.57 811.25 309.77 o -50 2 1 248.50 922.14 331.16 o -48 2 1 1040.83 1281.00 272.63 o -46 2 1 5077.61 4941.65 502.09 o -44 2 1 238.86 593.72 177.99 o -42 2 1 4002.61 4700.80 456.80 o -40 2 1 1906.79 2322.51 289.81 o -38 2 1 873.74 1138.95 197.47 o -36 2 1 1734.16 2055.04 219.95 o -34 2 1 8147.91 7316.30 309.43 o -32 2 1 1735.55 1378.58 137.00 o -30 2 1 815.03 799.04 96.74 o -28 2 1 2653.22 2268.93 141.44 o -26 2 1 4156.69 4156.35 160.38 o -24 2 1 34.20 90.89 78.45 o -22 2 1 4075.44 4233.00 153.07 o -20 2 1 3730.01 3557.61 144.24 o -18 2 1 2912.20 3011.07 132.75 o -16 2 1 11817.90 13601.56 223.09 o -14 2 1 9616.02 9431.31 181.46 o -12 2 1 14119.63 13652.99 211.52 o -10 2 1 10914.65 12029.16 185.88 o -8 2 1 14628.32 14563.29 186.17 o -6 2 1 4151.78 4313.04 110.08 o -4 2 1 17497.76 18356.05 224.77 o -2 2 1 45790.86 50360.99 554.88 o 0 2 1 2045.18 2767.58 107.66 o 2 2 1 15068.31 16253.11 233.25 o 4 2 1 1347.67 1772.70 94.49 o 6 2 1 9088.21 10138.60 176.18 o 8 2 1 8710.31 8671.78 167.17 o 10 2 1 41776.34 42279.11 405.29 o 12 2 1 2492.93 2347.95 112.48 o 14 2 1 1418.18 1622.03 108.52 o 16 2 1 28934.39 28436.30 382.87 o 18 2 1 20458.82 20289.43 349.82 o 20 2 1 5116.78 4773.40 200.98 o 22 2 1 3237.00 2980.75 174.54 o 24 2 1 13380.93 12248.26 322.55 o 26 2 1 2130.47 1989.88 177.91 o 28 2 1 3680.40 3261.59 224.24 o 30 2 1 8750.12 8434.95 323.63 o 32 2 1 10653.86 9432.30 359.75 o 34 2 1 447.55 570.74 132.99 o 36 2 1 78.13 404.91 185.57 o 38 2 1 12408.61 11549.00 387.01 o 40 2 1 3003.56 3525.92 324.73 o 42 2 1 17.99 648.69 131.44 o 44 2 1 1677.28 1993.97 436.45 o 46 2 1 4616.08 5031.67 535.13 o 48 2 1 142.11 540.21 325.42 o 50 2 1 69.80 544.27 201.77 o 52 2 1 206.24 712.77 449.71 o 54 2 1 1365.44 1004.94 295.22 o 56 2 1 164.67 616.24 217.90 o -55 3 1 12.70 70.79 641.31 o -53 3 1 144.12 642.39 237.13 o -51 3 1 792.03 857.08 304.02 o -49 3 1 60.91 532.57 222.89 o -47 3 1 5.34 257.70 210.72 o -45 3 1 822.56 1018.14 187.69 o -43 3 1 3.34 104.83 246.89 o -41 3 1 139.89 725.37 332.87 o -39 3 1 1014.27 880.04 229.62 o -37 3 1 5.53 406.67 167.30 o -35 3 1 532.60 950.48 212.37 o -33 3 1 2139.27 2178.37 205.81 o -31 3 1 3334.34 3322.96 171.35 o -29 3 1 686.59 766.53 102.07 o -27 3 1 1169.95 1103.66 108.87 o -25 3 1 14993.74 14624.27 288.49 o -23 3 1 1936.07 2066.97 135.03 o -21 3 1 8125.99 9215.13 214.14 o -19 3 1 4500.47 5285.05 181.19 o -17 3 1 9571.04 9682.56 210.96 o -15 3 1 1901.26 2236.70 125.77 o -13 3 1 13396.64 14596.86 238.64 o -11 3 1 14289.86 15681.35 245.19 o -9 3 1 641.03 1263.66 95.73 o -7 3 1 3356.10 4288.48 136.68 o -5 3 1 409.18 347.31 81.56 o -3 3 1 10349.04 11863.97 193.90 o -1 3 1 4835.53 6194.12 147.33 o 1 3 1 479.36 681.47 85.12 o 3 3 1 1.41 -74.65 74.65 o 5 3 1 11934.49 13721.70 209.03 o 7 3 1 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