#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:42:43 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181874 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/04/2020420.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_2020420 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.5317 _cell_length_b 12.6474 _cell_length_c 28.6746 _exptl_crystal_F_000 984.00 _reflns_d_resolution_high 0.6926 _cod_data_source_file yf30992sup2.hkl _cod_data_source_block 2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' w14_10sadm in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 305.44 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 32101.54 31281.74 707.24 o 4 0 0 140.52 -71.50 201.33 o 6 0 0 4304.24 4563.67 687.76 o 1 1 0 61682.97 66233.59 904.01 o 2 1 0 8371.44 8092.44 165.05 o 3 1 0 7363.44 7096.81 182.00 o 4 1 0 4355.17 4801.23 254.48 o 5 1 0 775.79 807.39 156.56 o 6 1 0 2338.29 2125.29 265.81 o 0 2 0 5855.57 5528.64 271.23 o 1 2 0 2036.75 2124.16 61.59 o 2 2 0 3422.25 3333.14 121.57 o 3 2 0 26741.06 26936.98 513.48 o 4 2 0 29.23 8.28 49.58 o 5 2 0 15673.72 16126.66 594.70 o 6 2 0 1224.21 672.46 152.56 o 1 3 0 6685.43 6547.03 129.36 o 2 3 0 19197.02 18823.74 325.84 o 3 3 0 486.41 835.45 96.87 o 4 3 0 27830.26 27330.61 559.80 o 5 3 0 273.19 286.41 107.55 o 6 3 0 8949.50 8564.85 516.91 o 0 4 0 30909.53 28495.78 721.96 o 1 4 0 5490.22 4967.83 111.67 o 2 4 0 12704.41 12015.58 231.20 o 3 4 0 17950.93 17280.67 374.35 o 4 4 0 156.96 177.62 66.40 o 5 4 0 9514.80 8938.28 454.61 o 6 4 0 2229.40 2036.46 240.31 o 1 5 0 54641.10 53628.78 863.97 o 2 5 0 182.29 188.07 37.73 o 3 5 0 6120.33 6290.65 205.59 o 4 5 0 712.95 697.18 85.15 o 5 5 0 686.84 922.88 157.91 o 6 5 0 399.96 646.89 224.30 o 0 6 0 68641.19 67518.41 1814.47 o 1 6 0 41.31 16.83 25.25 o 2 6 0 22414.10 21543.62 383.25 o 3 6 0 2220.76 2211.90 145.89 o 4 6 0 136.61 149.25 69.28 o 5 6 0 1385.84 1293.72 151.27 o 6 6 0 2550.65 3490.23 500.57 o 1 7 0 4927.24 4708.44 145.00 o 2 7 0 10690.04 10728.19 230.22 o 3 7 0 1285.94 1443.97 114.40 o 4 7 0 10573.58 10161.13 340.15 o 5 7 0 107.35 345.93 122.08 o 6 7 0 4756.15 6636.85 781.62 o 0 8 0 14.24 -0.15 53.88 o 1 8 0 4366.33 4242.14 153.28 o 2 8 0 0.27 35.86 43.57 o 3 8 0 16914.30 16531.80 413.64 o 4 8 0 159.69 84.16 74.45 o 5 8 0 14918.92 15155.91 493.93 o 1 9 0 7964.00 7516.44 199.44 o 2 9 0 12683.88 12069.06 321.68 o 3 9 0 550.32 531.83 87.70 o 4 9 0 12482.63 13170.94 438.76 o 5 9 0 537.10 719.45 108.45 o 0 10 0 29306.18 27356.20 777.94 o 1 10 0 837.42 874.01 92.68 o 2 10 0 7284.67 6955.76 342.84 o 3 10 0 3773.18 3711.90 206.77 o 4 10 0 239.08 393.86 107.05 o 5 10 0 1463.60 1551.51 170.00 o 1 11 0 21293.45 20911.85 464.39 o 2 11 0 41.72 114.89 76.10 o 3 11 0 4301.56 4569.04 314.85 o 4 11 0 1125.62 1362.80 164.62 o 5 11 0 359.25 416.17 177.65 o 0 12 0 24581.60 24987.44 2187.36 o 1 12 0 1163.09 982.16 104.95 o 2 12 0 3064.36 3347.01 218.45 o 3 12 0 7013.19 6852.89 327.53 o 4 12 0 55.85 120.18 96.92 o 1 13 0 330.59 292.90 75.83 o 2 13 0 7165.26 7382.35 336.31 o 3 13 0 100.16 120.57 82.56 o 4 13 0 8186.36 8301.48 433.08 o 0 14 0 3385.01 3551.27 276.38 o 1 14 0 730.40 904.66 117.56 o 2 14 0 488.19 329.00 87.78 o 3 14 0 6383.64 6422.45 331.12 o 1 15 0 10433.91 10994.32 464.28 o 2 15 0 915.78 1159.34 150.65 o 3 15 0 1842.11 2066.85 334.49 o 0 16 0 11673.06 12175.33 599.45 o 1 16 0 44.84 118.35 101.43 o 2 16 0 5971.62 5724.03 311.19 o 1 17 0 4316.26 4632.84 280.37 o 2 17 0 2420.65 3248.38 369.49 o 0 18 0 754.49 749.80 220.59 o 1 0 1 1060.01 1121.92 42.77 o 2 0 1 30570.96 30915.78 521.45 o 3 0 1 9903.32 9232.56 202.76 o 4 0 1 20643.32 20705.14 513.57 o 5 0 1 3418.62 3853.22 367.23 o 6 0 1 5570.69 5430.17 417.13 o -6 1 1 1711.12 1844.11 253.38 o -5 1 1 6208.65 6042.43 458.31 o -4 1 1 2726.65 2961.58 202.20 o -3 1 1 16877.12 16699.43 316.76 o -2 1 1 6028.99 5730.91 135.54 o -1 1 1 8692.93 8655.02 157.19 o 1 1 1 8484.52 8417.62 157.06 o 2 1 1 6202.27 5940.74 137.82 o 3 1 1 17493.15 17541.01 329.29 o 4 1 1 2984.20 2980.77 188.58 o 5 1 1 6633.45 6924.38 428.66 o 6 1 1 1608.78 1493.36 307.53 o -6 2 1 1458.17 1598.76 262.83 o -5 2 1 671.37 744.28 139.71 o -4 2 1 3324.39 3342.09 170.69 o -3 2 1 8563.57 8736.08 196.36 o -2 2 1 8013.16 7859.14 160.21 o -1 2 1 37497.36 37661.29 526.45 o 0 2 1 5010.11 4644.73 91.94 o 1 2 1 45748.06 48192.34 760.02 o 2 2 1 9514.55 9356.18 194.45 o 3 2 1 9060.52 8973.84 202.13 o 4 2 1 3195.85 3295.77 165.32 o 5 2 1 519.98 763.85 141.02 o 6 2 1 1065.32 1417.20 197.46 o -6 3 1 1756.86 1514.36 222.51 o -5 3 1 801.01 718.00 139.31 o -4 3 1 433.32 308.90 68.79 o -3 3 1 4166.81 4343.64 176.97 o -2 3 1 30510.76 29631.61 532.84 o -1 3 1 3642.34 3230.96 80.25 o 0 3 1 46300.90 46187.41 855.00 o 1 3 1 3705.10 3585.70 101.66 o 2 3 1 31944.17 32050.08 518.51 o 3 3 1 4603.67 4674.90 151.31 o 4 3 1 341.47 314.40 70.55 o 5 3 1 705.74 925.36 134.90 o 6 3 1 1856.35 1923.09 238.88 o -6 4 1 1111.69 1302.49 211.21 o -5 4 1 1551.83 2017.26 221.84 o -4 4 1 9323.42 9282.12 327.27 o -3 4 1 8118.47 8331.75 241.36 o -2 4 1 25924.22 26030.84 482.50 o -1 4 1 12306.08 11177.58 203.41 o 0 4 1 8796.50 7860.27 226.32 o 1 4 1 13121.14 12317.88 219.13 o 2 4 1 25879.78 26011.31 435.84 o 3 4 1 7821.35 7850.57 223.71 o 4 4 1 9384.42 9175.67 275.98 o 5 4 1 1337.72 1300.25 152.85 o 6 4 1 1085.14 1181.40 267.12 o -6 5 1 1399.07 1407.42 221.22 o -5 5 1 11243.65 11544.48 596.84 o -4 5 1 5486.30 5865.87 237.58 o -3 5 1 15916.53 15521.12 369.23 o -2 5 1 3653.63 3644.74 119.79 o -1 5 1 7784.71 7188.98 159.63 o 0 5 1 1140.62 1211.99 59.73 o 1 5 1 8494.27 8045.96 161.26 o 2 5 1 3352.79 3470.83 128.70 o 3 5 1 15850.06 15734.53 353.49 o 4 5 1 4766.24 4730.78 249.12 o 5 5 1 10871.41 10599.09 421.02 o 6 5 1 1312.96 1312.68 242.10 o -6 6 1 3605.73 4211.40 573.75 o -5 6 1 3725.59 3794.29 306.67 o -4 6 1 15224.12 14848.96 400.95 o -3 6 1 7309.96 7676.90 229.64 o -2 6 1 16632.88 16238.58 322.42 o -1 6 1 6222.75 5665.62 144.38 o 0 6 1 3453.07 3552.85 146.32 o 1 6 1 6805.28 6322.85 132.00 o 2 6 1 16784.45 16566.67 296.62 o 3 6 1 7044.85 6688.71 244.60 o 4 6 1 16229.03 16320.26 391.38 o 5 6 1 3492.83 3844.31 262.37 o 6 6 1 3735.85 5108.61 627.84 o -5 7 1 2609.06 2462.01 232.63 o -4 7 1 1303.92 1547.38 147.03 o -3 7 1 4149.51 4138.13 187.09 o -2 7 1 13247.38 12936.54 263.24 o -1 7 1 9245.78 8826.20 184.12 o 0 7 1 14602.11 13651.66 455.79 o 1 7 1 10055.53 9199.01 209.24 o 2 7 1 12483.95 12003.71 250.21 o 3 7 1 4476.30 4771.53 203.84 o 4 7 1 1172.53 1156.13 112.76 o 5 7 1 2723.21 3138.79 264.40 o -5 8 1 308.05 358.79 101.06 o -4 8 1 125.99 200.96 78.36 o -3 8 1 2936.80 3001.74 176.37 o -2 8 1 4964.77 5156.86 158.64 o -1 8 1 28856.28 28013.16 637.75 o 0 8 1 8289.25 7252.15 194.21 o 1 8 1 27198.76 25491.90 518.80 o 2 8 1 4589.73 4484.39 166.18 o 3 8 1 3535.54 3700.51 195.36 o 4 8 1 218.81 247.11 81.35 o 5 8 1 524.19 474.60 130.82 o -5 9 1 2649.11 2921.45 270.51 o -4 9 1 2463.67 2361.20 205.89 o -3 9 1 6097.10 6783.44 278.91 o -2 9 1 15169.50 14505.38 363.40 o -1 9 1 7859.57 7468.96 196.94 o 0 9 1 16579.98 15437.98 342.70 o 1 9 1 9363.25 9125.42 232.90 o 2 9 1 14133.74 13622.29 368.12 o 3 9 1 5949.21 6289.62 267.96 o 4 9 1 2180.58 2072.87 178.63 o 5 9 1 2495.09 2691.49 214.99 o -5 10 1 1996.31 2403.72 232.20 o -4 10 1 10108.04 10926.21 396.79 o -3 10 1 4574.75 4624.42 229.62 o -2 10 1 8795.14 8424.92 298.95 o -1 10 1 3779.54 3992.06 183.36 o 0 10 1 1278.67 1070.05 109.51 o 1 10 1 3578.22 3513.85 171.36 o 2 10 1 7884.05 7828.33 390.76 o 3 10 1 4661.73 4778.92 237.15 o 4 10 1 9471.08 9569.38 410.41 o 5 10 1 1817.12 2059.63 188.81 o -5 11 1 5291.79 5840.85 497.39 o -4 11 1 2745.58 3049.21 231.66 o -3 11 1 9606.99 10054.30 350.15 o -2 11 1 2629.68 2448.70 222.60 o -1 11 1 1424.29 1455.29 117.47 o 0 11 1 288.74 242.64 69.21 o 1 11 1 1816.30 1803.23 131.63 o 2 11 1 2133.36 2225.92 182.40 o 3 11 1 10301.34 10505.47 371.11 o 4 11 1 2663.99 3153.41 243.39 o 5 11 1 5742.30 5590.61 502.31 o -4 12 1 3914.01 3614.40 264.18 o -3 12 1 3541.99 3634.01 256.48 o -2 12 1 5595.06 5690.14 301.05 o -1 12 1 6986.69 6981.61 255.89 o 0 12 1 1328.58 1291.67 114.97 o 1 12 1 7036.23 7386.46 265.31 o 2 12 1 5874.63 5631.97 282.59 o 3 12 1 3292.50 3211.91 221.90 o 4 12 1 4424.24 4770.72 310.12 o -4 13 1 11.42 -127.43 127.43 o -3 13 1 871.71 917.79 127.58 o -2 13 1 6751.81 6679.10 317.51 o -1 13 1 3382.47 3560.63 188.86 o 0 13 1 20543.65 20847.31 592.71 o 1 13 1 3500.11 3618.77 213.03 o 2 13 1 6613.16 6340.20 346.02 o 3 13 1 989.17 1213.85 139.96 o 4 13 1 54.62 78.31 130.88 o -3 14 1 1483.43 1726.76 181.13 o -2 14 1 2454.37 2558.77 193.22 o -1 14 1 8916.77 8892.42 288.07 o 0 14 1 2773.78 2931.33 179.54 o 1 14 1 9956.19 10268.47 346.79 o 2 14 1 2707.96 2950.51 241.13 o 3 14 1 1620.06 1690.22 168.00 o 4 14 1 736.57 828.28 281.04 o -3 15 1 4481.26 4535.98 312.10 o -2 15 1 2524.50 2440.94 170.75 o -1 15 1 2149.84 2237.53 180.94 o 0 15 1 3815.24 3881.46 208.88 o 1 15 1 2328.38 2467.44 217.24 o 2 15 1 2947.84 2613.47 228.69 o 3 15 1 3762.73 3920.54 306.50 o -2 16 1 3032.60 3015.18 218.89 o -1 16 1 288.30 271.23 86.52 o 0 16 1 67.33 61.73 82.84 o 1 16 1 253.22 126.48 97.01 o 2 16 1 2450.17 2112.32 273.93 o 3 16 1 1210.72 592.84 292.71 o -2 17 1 2187.54 1951.39 438.00 o -1 17 1 1425.78 1420.27 153.56 o 0 17 1 1442.90 1514.21 152.01 o 1 17 1 1601.62 1648.90 168.74 o 2 17 1 2166.92 1943.31 316.04 o 0 18 1 1508.48 1415.76 202.96 o 1 0 2 68961.74 73361.02 1070.29 o 2 0 2 2638.27 2456.47 81.83 o 3 0 2 7173.20 7146.15 173.26 o 4 0 2 26.17 -83.72 100.11 o 5 0 2 1130.17 1283.52 192.67 o 6 0 2 597.14 747.91 262.44 o -6 1 2 2705.28 2859.56 466.83 o -5 1 2 3799.75 3579.29 303.62 o -4 1 2 2627.15 2389.95 276.11 o -3 1 2 7647.46 7560.24 179.75 o -2 1 2 18473.75 18250.29 315.03 o -1 1 2 7482.89 7606.92 151.43 o 1 1 2 6653.30 6618.40 125.12 o 2 1 2 20343.84 20034.36 341.40 o 3 1 2 9229.30 8989.33 202.60 o 4 1 2 1999.12 1962.32 164.49 o 5 1 2 3343.83 3371.57 289.76 o 6 1 2 2614.42 2580.44 279.70 o -6 2 2 5597.02 5766.88 418.93 o -5 2 2 2668.30 2780.38 253.91 o -4 2 2 16651.71 16506.14 403.30 o -3 2 2 7545.74 7643.36 219.11 o -2 2 2 11143.16 10233.16 222.92 o -1 2 2 4700.44 4499.81 106.06 o 0 2 2 5216.08 4779.14 85.98 o 1 2 2 2909.41 2887.91 74.97 o 2 2 2 13664.23 13145.07 244.38 o 3 2 2 5768.72 5419.46 170.76 o 4 2 2 16490.43 16015.82 461.72 o 5 2 2 2384.42 2749.47 224.85 o 6 2 2 6015.78 6280.29 427.88 o -6 3 2 2627.77 2471.20 301.25 o -5 3 2 12308.00 12526.53 522.95 o -4 3 2 5436.77 5669.92 226.33 o -3 3 2 20614.73 20361.29 420.79 o -2 3 2 7535.80 7254.99 187.46 o -1 3 2 5486.90 5253.34 122.73 o 0 3 2 9561.74 8860.91 263.98 o 1 3 2 5917.77 5666.75 118.44 o 2 3 2 6834.74 6659.66 149.51 o 3 3 2 21384.76 20718.15 377.80 o 4 3 2 6245.13 6161.38 293.78 o 5 3 2 12583.69 12313.25 453.34 o 6 3 2 2150.38 2108.28 252.51 o -6 4 2 3970.77 4256.21 352.34 o -5 4 2 1620.57 1917.60 222.11 o -4 4 2 9667.68 9365.10 279.91 o -3 4 2 5730.00 5434.81 188.43 o -2 4 2 17318.20 17495.37 348.11 o -1 4 2 23903.82 22246.98 396.08 o 0 4 2 9967.91 9353.29 167.22 o 1 4 2 23817.53 22436.54 338.26 o 2 4 2 18366.70 18611.57 329.93 o 3 4 2 6242.52 6208.86 208.47 o 4 4 2 9705.62 9747.91 314.99 o 5 4 2 1330.11 1350.74 160.28 o 6 4 2 4132.50 4170.20 381.82 o -6 5 2 2036.65 2351.16 363.23 o -5 5 2 1137.23 953.81 179.71 o -4 5 2 496.40 690.28 87.07 o -3 5 2 1592.55 1729.94 121.20 o -2 5 2 18745.79 18231.43 325.71 o -1 5 2 15017.21 14019.73 349.62 o 0 5 2 37618.77 36441.91 597.11 o 1 5 2 17058.45 16643.29 266.40 o 2 5 2 16198.91 15588.93 292.94 o 3 5 2 1723.17 1865.89 121.32 o 4 5 2 432.92 422.10 83.21 o 5 5 2 1244.05 1475.00 167.00 o 6 5 2 2080.69 2350.20 315.64 o -6 6 2 1332.11 1309.76 303.31 o -5 6 2 1005.63 1403.75 191.06 o -4 6 2 1524.34 1640.46 137.70 o -3 6 2 2994.26 3086.94 165.86 o -2 6 2 5452.10 5229.71 148.20 o -1 6 2 43873.46 41613.02 789.90 o 0 6 2 13699.62 13135.93 304.32 o 1 6 2 42128.78 40800.87 595.55 o 2 6 2 5272.04 5081.34 142.97 o 3 6 2 3377.29 3617.53 189.63 o 4 6 2 2152.93 2285.90 148.47 o 5 6 2 873.66 921.69 148.59 o 6 6 2 1245.36 1972.60 374.37 o -5 7 2 6590.03 7830.07 416.00 o -4 7 2 2795.23 3128.43 194.96 o -3 7 2 8321.49 8514.47 247.62 o -2 7 2 6653.87 6284.60 175.34 o -1 7 2 8369.55 8062.32 210.54 o 0 7 2 14100.15 12604.12 248.72 o 1 7 2 9277.68 8632.88 170.29 o 2 7 2 7042.32 6741.06 188.88 o 3 7 2 9467.50 9804.56 273.00 o 4 7 2 1967.08 2008.77 145.46 o 5 7 2 6774.62 6465.56 394.27 o -5 8 2 1382.73 1548.38 223.95 o -4 8 2 10725.81 10901.87 380.19 o -3 8 2 3107.69 3012.05 201.33 o -2 8 2 9821.88 9412.56 216.47 o -1 8 2 204.90 210.73 57.00 o 0 8 2 902.82 947.70 89.60 o 1 8 2 178.58 85.30 39.78 o 2 8 2 9486.27 9719.68 243.86 o 3 8 2 2750.66 2802.00 170.60 o 4 8 2 10940.79 11308.07 397.31 o 5 8 2 1638.39 1536.06 167.90 o -5 9 2 6286.46 7224.69 520.30 o -4 9 2 2269.84 2273.86 189.09 o -3 9 2 9900.09 10042.52 304.97 o -2 9 2 8564.97 8283.25 254.10 o -1 9 2 5527.16 5790.28 197.12 o 0 9 2 10275.92 9572.00 272.80 o 1 9 2 4993.58 4604.00 200.35 o 2 9 2 8094.89 7709.12 223.56 o 3 9 2 9463.75 9393.27 309.58 o 4 9 2 2147.53 2256.02 169.45 o 5 9 2 6111.17 6149.58 379.51 o -5 10 2 682.17 440.13 325.71 o -4 10 2 2130.96 2152.11 188.54 o -3 10 2 4006.29 4178.61 218.03 o -2 10 2 4463.54 4549.39 233.68 o -1 10 2 9332.89 9043.48 254.35 o 0 10 2 5979.05 6041.94 234.93 o 1 10 2 10931.73 10868.65 285.67 o 2 10 2 4497.22 4820.02 246.31 o 3 10 2 4176.03 4661.98 235.52 o 4 10 2 2339.39 2510.78 202.93 o 5 10 2 741.45 823.05 145.77 o -5 11 2 580.52 436.94 226.96 o -4 11 2 769.96 1128.73 148.18 o -3 11 2 1901.97 1928.93 228.32 o -2 11 2 6001.06 5907.26 312.85 o -1 11 2 2093.72 2276.68 141.84 o 0 11 2 14120.23 14076.22 345.05 o 1 11 2 1654.32 1687.86 125.30 o 2 11 2 4581.34 4434.59 243.20 o 3 11 2 1878.46 1896.38 168.40 o 4 11 2 647.95 1096.40 150.17 o 5 11 2 523.87 856.51 423.69 o -4 12 2 4753.03 4283.98 349.66 o -3 12 2 2833.03 3254.48 225.89 o -2 12 2 4527.61 4262.91 367.73 o -1 12 2 7928.96 8147.36 267.17 o 0 12 2 1395.38 1513.89 210.50 o 1 12 2 7641.85 7807.45 395.24 o 2 12 2 4276.58 3878.88 230.19 o 3 12 2 3046.78 2738.78 240.79 o 4 12 2 4886.20 4592.09 305.65 o -4 13 2 1237.81 1246.50 300.88 o -3 13 2 7122.66 7262.36 347.11 o -2 13 2 1886.47 1880.40 167.73 o -1 13 2 1921.03 1991.39 128.58 o 0 13 2 359.75 438.92 78.63 o 1 13 2 1658.81 1945.24 161.27 o 2 13 2 1803.32 1742.33 189.03 o 3 13 2 7626.47 7618.71 358.98 o 4 13 2 1092.75 895.25 175.81 o -3 14 2 1898.24 1764.61 185.37 o -2 14 2 2617.62 2414.45 243.68 o -1 14 2 2256.46 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