#------------------------------------------------------------------------------ #$Date: 2016-04-06 22:07:23 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181918 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/30/04/2300481.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_2300481 _cell_angle_alpha 90.000 _cell_angle_beta 100.048 _cell_angle_gamma 90.000 _cell_length_a 5.3522 _cell_length_b 13.8783 _cell_length_c 14.2186 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.7678 _cod_data_source_file kk5175Pb3sup12.hkl _cod_data_source_block Pb3 #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 355.04 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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 56153.28 52183.09 1445.26 o 4 0 0 10229.10 9747.32 334.53 o 6 0 0 51.14 160.41 93.97 o 1 1 0 371.33 462.56 24.10 o 2 1 0 6096.22 5921.20 116.22 o 3 1 0 12041.49 11895.36 261.82 o 4 1 0 17192.24 17477.37 662.40 o 5 1 0 9019.24 8550.72 382.67 o 6 1 0 11348.01 11548.57 921.76 o 1 2 0 44626.07 41025.41 1061.27 o 2 2 0 17656.98 17627.73 352.64 o 3 2 0 9962.16 9677.47 199.49 o 4 2 0 6662.67 6789.78 225.05 o 5 2 0 637.67 624.99 55.32 o 6 2 0 47.92 33.05 59.10 o 1 3 0 12217.07 12135.26 178.29 o 2 3 0 115.35 110.70 14.99 o 3 3 0 36577.48 35659.71 525.58 o 4 3 0 249.61 259.14 28.41 o 5 3 0 30854.55 29645.99 644.14 o 6 3 0 89.51 134.70 68.50 o 0 4 0 483.99 376.83 102.71 o 1 4 0 21619.02 22145.45 327.94 o 2 4 0 9633.98 9618.10 182.85 o 3 4 0 14209.54 14132.35 262.51 o 4 4 0 3251.60 3123.80 129.77 o 5 4 0 33.91 92.45 43.01 o 6 4 0 689.10 620.28 103.07 o 1 5 0 6601.04 7092.08 156.33 o 2 5 0 7248.85 7277.85 153.99 o 3 5 0 3240.19 3417.08 109.22 o 4 5 0 14690.88 13405.25 509.52 o 5 5 0 5696.13 5492.57 256.62 o 6 5 0 12562.87 12019.74 526.04 o 0 6 0 72960.37 67309.88 2428.25 o 1 6 0 403.01 536.47 57.45 o 2 6 0 60500.27 59470.12 761.52 o 3 6 0 39.39 49.98 16.77 o 4 6 0 3860.95 4203.11 199.67 o 5 6 0 109.12 151.72 41.89 o 6 6 0 564.57 635.31 108.59 o 1 7 0 2512.94 2588.58 110.33 o 2 7 0 5548.50 5753.17 185.86 o 3 7 0 11367.65 11441.27 263.85 o 4 7 0 15227.59 14911.77 400.48 o 5 7 0 8205.41 8569.77 329.27 o 6 7 0 11789.68 11428.71 527.65 o 0 8 0 7727.18 7352.85 626.16 o 1 8 0 34475.21 34012.70 558.66 o 2 8 0 8508.55 9077.93 307.09 o 3 8 0 13125.72 13720.59 350.59 o 4 8 0 479.89 513.23 62.97 o 5 8 0 707.91 592.18 105.39 o 6 8 0 12.54 -40.74 67.12 o 1 9 0 2007.50 1861.20 117.89 o 2 9 0 540.11 504.80 47.38 o 3 9 0 24181.24 23968.15 641.40 o 4 9 0 495.75 571.97 79.38 o 5 9 0 31360.49 29660.44 986.51 o 0 10 0 19249.15 20901.71 2715.82 o 1 10 0 20359.14 21038.75 797.96 o 2 10 0 7521.91 6871.06 298.28 o 3 10 0 10520.67 10478.54 352.24 o 4 10 0 2653.75 2837.86 205.17 o 5 10 0 1354.18 1525.70 297.19 o 1 11 0 1583.20 1591.85 138.70 o 2 11 0 6373.68 6135.13 296.73 o 3 11 0 3920.90 3818.76 211.93 o 4 11 0 8971.93 8942.90 551.49 o 5 11 0 2628.47 2185.08 414.72 o 0 12 0 36078.50 34648.59 1707.44 o 1 12 0 1288.03 1265.46 119.84 o 2 12 0 23538.94 25079.46 1036.70 o 3 12 0 472.37 370.35 76.01 o 4 12 0 6568.09 6490.36 347.80 o 5 12 0 12.07 20.56 64.22 o 1 13 0 2557.97 2226.38 141.10 o 2 13 0 5197.78 4846.97 441.16 o 3 13 0 6319.84 6902.48 434.13 o 4 13 0 8217.32 8234.69 544.92 o 0 14 0 7601.14 8548.22 792.88 o 1 14 0 13878.98 13262.91 724.19 o 2 14 0 2584.42 2255.74 301.08 o 3 14 0 3016.20 2852.37 287.04 o 4 14 0 578.74 772.80 192.29 o 1 15 0 1445.63 1474.70 241.60 o 2 15 0 16.01 29.14 85.94 o 3 15 0 11147.31 12065.54 635.86 o 0 16 0 9376.53 9523.96 873.53 o 1 16 0 8700.51 8615.12 754.47 o 2 16 0 6603.11 6956.93 966.14 o 3 16 0 3205.19 3729.91 433.07 o 1 17 0 1013.39 972.73 227.78 o 2 17 0 2226.19 2346.03 314.77 o 0 18 0 12284.68 13413.46 1087.92 o -5 0 1 15425.99 14735.31 436.09 o -3 0 1 35037.96 33670.41 959.91 o -1 0 1 15507.94 15628.03 403.16 o 1 0 1 7459.61 7542.55 576.62 o 3 0 1 6076.03 5883.57 230.89 o 5 0 1 16462.13 15627.39 666.07 o -6 1 1 311.81 285.83 97.33 o -5 1 1 1527.50 1525.97 81.73 o -4 1 1 16.03 34.58 17.41 o -3 1 1 13402.22 13409.19 301.67 o -2 1 1 1853.60 1871.98 54.21 o -1 1 1 47321.68 45143.80 600.57 o 1 1 1 42904.57 40954.28 792.04 o 2 1 1 18844.89 18493.93 408.02 o 3 1 1 26961.14 26106.00 328.29 o 4 1 1 3356.91 3296.26 132.67 o 5 1 1 6202.92 6247.22 401.92 o 6 1 1 455.06 450.15 101.88 o -6 2 1 15242.93 15872.99 929.93 o -5 2 1 4211.89 4127.27 171.59 o -4 2 1 44143.54 43424.16 1108.93 o -3 2 1 4505.08 4563.90 108.00 o -2 2 1 40580.11 39751.29 989.56 o -1 2 1 4719.58 4750.68 107.55 o 0 2 1 9430.23 10141.33 282.84 o 1 2 1 129.42 122.60 18.19 o 2 2 1 5743.44 5907.89 134.33 o 3 2 1 6284.76 6386.87 167.14 o 4 2 1 23577.53 22946.70 430.30 o 5 2 1 10852.13 10707.99 897.19 o 6 2 1 19377.52 19993.05 1391.41 o -6 3 1 901.82 864.16 120.46 o -5 3 1 537.82 522.49 74.68 o -4 3 1 4851.40 4859.26 145.71 o -3 3 1 213.48 204.06 24.40 o -2 3 1 30422.05 30418.60 444.15 o -1 3 1 2355.96 2520.14 70.67 o 0 3 1 50167.37 48669.38 909.09 o 1 3 1 2875.75 3085.89 91.86 o 2 3 1 37318.55 35704.20 490.56 o 3 3 1 1067.85 1154.34 56.35 o 4 3 1 10677.74 10617.01 294.26 o 5 3 1 7.93 37.88 27.14 o 6 3 1 1381.07 1344.19 128.36 o -6 4 1 16409.39 17050.71 1537.69 o -5 4 1 7647.69 7743.61 324.01 o -4 4 1 43186.03 42995.33 614.26 o -3 4 1 5488.62 5676.22 144.06 o -2 4 1 33314.84 33308.46 412.35 o -1 4 1 5987.34 6105.67 162.98 o 0 4 1 4780.50 5233.88 224.84 o 1 4 1 3346.33 3487.18 103.16 o 2 4 1 1675.13 1621.46 64.94 o 3 4 1 3492.34 3454.45 119.03 o 4 4 1 22654.25 21900.51 464.24 o 5 4 1 4666.35 4487.47 224.58 o 6 4 1 23101.75 25397.52 1953.21 o -6 5 1 175.20 151.76 62.55 o -5 5 1 467.04 387.14 53.40 o -4 5 1 118.95 101.03 25.50 o -3 5 1 7343.93 7232.32 162.34 o -2 5 1 7570.34 7899.90 150.10 o -1 5 1 69679.46 68374.80 1355.05 o 0 5 1 21598.41 20870.11 592.17 o 1 5 1 87485.49 81896.55 942.70 o 2 5 1 12668.32 12321.40 234.55 o 3 5 1 31691.82 31422.57 450.28 o 4 5 1 4430.64 4455.02 228.96 o 5 5 1 2323.78 2570.79 180.50 o 6 5 1 600.57 555.20 99.06 o -6 6 1 52.50 99.36 67.99 o -5 6 1 19192.70 18434.52 491.72 o -4 6 1 99.57 76.67 28.33 o -3 6 1 22586.31 22854.24 467.74 o -2 6 1 713.34 835.63 48.28 o -1 6 1 25565.86 26558.08 424.16 o 0 6 1 599.53 662.25 72.00 o 1 6 1 39.73 71.83 15.37 o 2 6 1 3.30 12.68 12.10 o 3 6 1 7263.31 7252.54 199.70 o 4 6 1 395.51 322.57 61.86 o 5 6 1 8281.44 8154.23 394.29 o 6 6 1 74.50 56.68 43.02 o -6 7 1 907.90 687.89 118.97 o -5 7 1 219.20 190.73 43.62 o -4 7 1 436.67 481.94 47.03 o -3 7 1 9025.21 9469.86 275.52 o -2 7 1 3766.44 4094.72 145.42 o -1 7 1 45906.38 46183.91 771.54 o 0 7 1 6348.90 6128.01 220.51 o 1 7 1 36805.17 33243.09 721.63 o 2 7 1 7383.52 7313.02 187.13 o 3 7 1 37476.80 37937.98 662.96 o 4 7 1 1248.46 1401.86 92.97 o 5 7 1 3463.78 3338.93 219.52 o 6 7 1 97.15 217.37 66.35 o -6 8 1 15699.59 14432.48 681.33 o -5 8 1 5578.24 5279.94 354.40 o -4 8 1 19602.47 20236.08 562.79 o -3 8 1 5492.26 5896.40 172.11 o -2 8 1 22467.21 22493.05 556.61 o -1 8 1 6178.54 6789.54 233.03 o 0 8 1 4358.15 4365.42 243.99 o 1 8 1 1037.53 955.43 63.80 o 2 8 1 11142.91 11647.26 326.94 o 3 8 1 4825.82 4834.04 242.38 o 4 8 1 11489.99 12205.81 349.35 o 5 8 1 2282.55 2708.09 186.10 o 6 8 1 13721.89 13837.85 578.77 o -6 9 1 1338.45 1407.79 196.38 o -5 9 1 987.87 1031.14 131.20 o -4 9 1 826.18 962.19 84.32 o -3 9 1 27.50 24.56 25.98 o -2 9 1 10181.89 10114.46 509.29 o -1 9 1 318.89 329.22 54.74 o 0 9 1 21751.71 21769.08 911.97 o 1 9 1 151.16 183.93 26.77 o 2 9 1 28918.19 28677.02 865.63 o 3 9 1 852.25 888.01 82.67 o 4 9 1 8365.84 8098.55 356.80 o 5 9 1 31.74 41.64 70.34 o -5 10 1 5129.54 4437.76 482.19 o -4 10 1 19224.12 19178.19 1071.86 o -3 10 1 3157.58 3046.76 205.39 o -2 10 1 13602.57 13996.94 690.31 o -1 10 1 702.60 721.80 72.81 o 0 10 1 775.92 977.39 134.10 o 1 10 1 345.58 381.94 40.63 o 2 10 1 1789.98 2017.10 118.49 o 3 10 1 363.74 452.18 60.13 o 4 10 1 17715.70 17959.58 644.87 o 5 10 1 3748.63 3045.16 398.34 o -5 11 1 224.17 325.48 138.23 o -4 11 1 260.29 182.02 60.17 o -3 11 1 6377.79 6724.37 280.15 o -2 11 1 1477.98 1644.07 171.66 o -1 11 1 24632.55 24169.01 809.18 o 0 11 1 12102.39 11808.19 623.17 o 1 11 1 42439.13 39128.36 1407.14 o 2 11 1 3006.02 3064.60 163.04 o 3 11 1 16010.44 14899.88 681.09 o 4 11 1 1327.87 1385.45 151.38 o 5 11 1 2536.83 1987.94 331.30 o -5 12 1 11372.04 13093.70 811.27 o -4 12 1 609.29 606.59 134.15 o -3 12 1 18347.39 18836.85 709.02 o -2 12 1 140.79 112.39 97.79 o -1 12 1 2722.59 2904.90 163.47 o 0 12 1 314.29 273.90 69.96 o 1 12 1 4.81 51.54 28.32 o 2 12 1 142.14 163.05 32.27 o 3 12 1 4814.48 4966.22 297.16 o 4 12 1 133.29 44.97 36.12 o 5 12 1 11632.24 11795.52 667.05 o -4 13 1 104.22 171.88 90.98 o -3 13 1 2978.75 3508.50 296.33 o -2 13 1 3503.54 3437.76 352.55 o -1 13 1 16339.85 15412.59 762.59 o 0 13 1 6930.57 6619.36 523.02 o 1 13 1 32040.32 30836.80 813.26 o 2 13 1 2342.07 2344.18 313.11 o 3 13 1 11627.28 11767.38 567.27 o 4 13 1 1724.47 1745.58 228.02 o -4 14 1 17203.33 19559.82 1250.08 o -3 14 1 4427.71 4627.62 360.41 o -2 14 1 13052.07 13600.77 747.59 o -1 14 1 805.98 1006.92 189.04 o 0 14 1 958.06 1312.43 210.54 o 1 14 1 17.91 88.96 73.31 o 2 14 1 958.89 1257.71 225.94 o 3 14 1 691.96 739.81 117.22 o 4 14 1 7701.96 8130.46 758.58 o -3 15 1 144.37 54.96 59.91 o -2 15 1 6759.52 7112.41 535.49 o -1 15 1 253.38 192.82 93.45 o 0 15 1 16917.54 15665.76 845.05 o 1 15 1 797.58 754.12 269.67 o 2 15 1 16635.66 17034.93 914.77 o 3 15 1 3.92 90.15 73.85 o -3 16 1 2525.50 2821.55 455.66 o -2 16 1 7882.26 7963.90 579.14 o -1 16 1 372.68 457.13 142.38 o 0 16 1 1611.71 1668.83 248.83 o 1 16 1 112.73 127.77 96.60 o 2 16 1 1711.00 1990.92 297.01 o 3 16 1 652.36 710.83 149.15 o -2 17 1 4031.74 4597.11 438.95 o -1 17 1 10716.02 11096.38 683.84 o 0 17 1 4229.75 4193.15 413.10 o 1 17 1 14434.11 15008.52 830.98 o 2 17 1 3139.76 3363.52 392.10 o 0 18 1 49.71 69.78 82.96 o -6 0 2 11234.39 11564.06 511.34 o -4 0 2 7.98 61.30 38.16 o -2 0 2 11767.77 11393.46 329.65 o 2 0 2 126053.35 107534.24 1901.97 o 4 0 2 27143.25 25864.33 554.61 o 6 0 2 5316.81 5091.57 406.46 o -6 1 2 11682.07 12117.21 544.11 o -5 1 2 5412.44 5227.43 185.16 o -4 1 2 32700.44 31787.03 1136.43 o -3 1 2 25557.44 25130.93 378.74 o -2 1 2 33922.23 33763.93 394.94 o -1 1 2 2647.74 2954.85 162.72 o 1 1 2 405.24 493.57 27.28 o 2 1 2 1687.37 1825.21 91.45 o 3 1 2 678.51 704.24 57.32 o 4 1 2 4762.06 4550.89 145.02 o 5 1 2 4717.99 4497.08 236.07 o 6 1 2 7566.27 8086.17 766.06 o -6 2 2 942.02 1190.75 137.41 o -5 2 2 2845.85 2689.21 115.44 o -4 2 2 36.39 42.77 19.23 o -3 2 2 1939.38 2107.32 77.75 o -2 2 2 6600.01 6924.39 158.40 o -1 2 2 12877.90 12500.69 384.72 o 0 2 2 13759.18 14005.04 279.08 o 1 2 2 43485.41 42096.53 661.50 o 2 2 2 43133.93 43388.21 572.10 o 3 2 2 16195.28 16165.65 277.79 o 4 2 2 7562.78 7503.33 208.42 o 5 2 2 9048.17 8983.22 345.79 o 6 2 2 298.62 339.68 80.53 o -6 3 2 255.08 283.58 68.72 o -5 3 2 38921.25 38517.80 1072.04 o -4 3 2 2318.60 2345.07 92.34 o -3 3 2 50459.87 47727.44 674.08 o -2 3 2 10.22 49.42 9.55 o -1 3 2 58581.32 54366.63 1497.40 o 0 3 2 5835.93 6159.85 130.65 o 1 3 2 13476.87 14079.11 340.64 o 2 3 2 384.17 506.89 36.65 o 3 3 2 14273.56 14319.20 242.92 o 4 3 2 956.50 1027.07 68.78 o 5 3 2 20835.43 20642.66 566.78 o 6 3 2 20.44 57.38 38.97 o -6 4 2 2676.10 2723.30 221.98 o -5 4 2 1614.29 1677.23 118.20 o -4 4 2 14.09 25.20 15.97 o -3 4 2 742.33 700.22 42.42 o -2 4 2 2824.09 2929.73 80.71 o -1 4 2 15403.14 15125.68 636.11 o 0 4 2 40247.59 41169.50 597.30 o 1 4 2 26660.05 27079.55 475.03 o 2 4 2 12330.90 12468.83 221.94 o 3 4 2 33408.04 32857.48 485.26 o 4 4 2 9445.76 9387.08 224.68 o 5 4 2 5496.84 5243.06 259.78 o 6 4 2 564.85 691.19 93.94 o -6 5 2 6152.44 6097.33 312.42 o -5 5 2 6963.61 7058.50 247.84 o -4 5 2 15666.46 15818.57 304.86 o -3 5 2 7045.82 7062.63 214.49 o -2 5 2 28991.74 30248.96 559.45 o -1 5 2 4145.65 4099.14 210.17 o 0 5 2 1932.75 2072.32 117.60 o 1 5 2 825.76 896.95 56.29 o 2 5 2 398.15 535.76 43.18 o 3 5 2 2158.64 2170.41 114.56 o 4 5 2 5081.39 5205.35 197.19 o 5 5 2 2037.08 2090.10 154.41 o 6 5 2 8411.43 8181.74 524.94 o -6 6 2 8531.91 7834.72 478.07 o -5 6 2 313.49 313.99 49.72 o -4 6 2 1152.15 1234.78 71.61 o -3 6 2 87.29 125.84 18.50 o -2 6 2 16118.32 16790.71 382.48 o -1 6 2 369.22 364.30 47.04 o 0 6 2 77365.09 73278.27 2532.38 o 1 6 2 683.69 793.48 49.68 o 2 6 2 52065.54 49734.57 678.92 o 3 6 2 4.42 80.38 20.53 o 4 6 2 31381.54 30582.83 795.11 o 5 6 2 71.50 38.61 31.25 o 6 6 2 3412.44 3562.78 334.97 o -6 7 2 6695.76 6697.18 493.06 o -5 7 2 9201.27 9359.45 395.58 o -4 7 2 12974.62 13395.20 431.16 o -3 7 2 17723.89 18199.48 351.63 o -2 7 2 18160.89 18534.54 366.53 o -1 7 2 15509.33 14565.78 404.20 o 0 7 2 2176.64 2257.42 126.76 o 1 7 2 541.31 575.03 45.03 o 2 7 2 123.53 108.89 23.47 o 3 7 2 667.12 718.79 67.05 o 4 7 2 4749.80 4719.37 212.74 o 5 7 2 4021.81 3962.86 251.36 o 6 7 2 7929.10 8566.49 474.11 o -6 8 2 1496.23 1421.81 196.26 o -5 8 2 2197.42 2226.48 161.26 o -4 8 2 220.88 199.04 29.56 o -3 8 2 1233.45 1153.99 61.77 o -2 8 2 434.39 379.65 44.46 o -1 8 2 20088.46 19457.82 716.17 o 0 8 2 13089.55 11487.99 468.93 o 1 8 2 20553.52 19729.93 626.02 o 2 8 2 13691.35 14021.29 311.64 o 3 8 2 14056.72 14321.60 362.62 o 4 8 2 4888.13 5150.55 271.21 o 5 8 2 5932.31 5972.42 286.58 o -6 9 2 76.18 36.78 67.04 o -5 9 2 24474.72 23376.92 815.68 o -4 9 2 594.71 594.69 60.18 o -3 9 2 45971.92 47231.44 1628.30 o -2 9 2 587.81 708.77 61.74 o -1 9 2 40462.86 39912.23 869.52 o 0 9 2 935.15 1002.43 55.12 o 1 9 2 4772.99 4556.51 167.37 o 2 9 2 3.93 9.22 19.19 o 3 9 2 2516.68 2786.71 164.53 o 4 9 2 1.14 -6.56 29.46 o 5 9 2 16831.36 16661.42 871.63 o -5 10 2 279.08 166.29 69.95 o -4 10 2 4.82 55.76 27.51 o -3 10 2 914.72 1017.61 93.10 o -2 10 2 5437.86 5777.24 276.03 o -1 10 2 12931.17 12949.03 454.38 o 0 10 2 5889.95 6143.85 208.85 o 1 10 2 23258.96 21802.62 519.52 o 2 10 2 14370.95 14253.50 402.85 o 3 10 2 18434.49 18653.63 791.84 o 4 10 2 4028.97 3821.28 253.19 o 5 10 2 4397.34 3986.73 344.87 o -5 11 2 4970.33 4649.81 496.80 o -4 11 2 12822.78 13681.63 779.41 o -3 11 2 8212.78 7930.30 404.46 o -2 11 2 13890.46 12822.07 669.62 o -1 11 2 5190.95 5227.98 359.61 o 0 11 2 11507.67 10284.62 302.90 o 1 11 2 563.65 532.45 52.29 o 2 11 2 2.85 24.48 25.98 o 3 11 2 174.47 66.49 35.08 o 4 11 2 4116.76 4257.44 278.82 o 5 11 2 1617.12 1545.41 210.34 o -5 12 2 10.98 82.54 113.40 o -4 12 2 365.42 411.18 135.35 o -3 12 2 95.16 107.89 75.07 o -2 12 2 10995.03 11503.68 505.24 o -1 12 2 661.95 909.26 165.54 o 0 12 2 28262.74 28912.42 1073.54 o 1 12 2 1.23 18.68 25.56 o 2 12 2 28777.04 27954.06 605.16 o 3 12 2 57.20 46.25 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