#------------------------------------------------------------------------------ #$Date: 2018-12-07 05:37:15 +0200 (Fri, 07 Dec 2018) $ #$Revision: 212436 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/83/2108343.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_2108343 _cell_angle_alpha 90.000 _cell_angle_beta 100.684 _cell_angle_gamma 90.000 _cell_length_a 19.4342 _cell_length_b 8.5420 _cell_length_c 9.0394 _exptl_crystal_F_000 2000.00 _reflns_d_resolution_high 0.5938 _cod_data_source_file ps5074CuPb41sup5.hkl _cod_data_source_block CuPb41 _shelx_title ' c2c in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 988.19 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 2 0 0 12392.48 7263.12 289.31 o 4 0 0 42905.02 35899.62 1624.40 o 6 0 0 976522.25 956484.62 36363.18 o 8 0 0 186119.67 188593.73 6792.61 o 10 0 0 106205.87 109286.99 3997.12 o 12 0 0 5125.35 5693.75 444.79 o 14 0 0 1297.11 1905.59 381.94 o 16 0 0 248587.25 269016.75 9734.79 o 18 0 0 1286.48 4079.71 631.13 o 20 0 0 28992.86 34464.72 1854.52 o 22 0 0 40433.48 45325.41 2306.52 o 24 0 0 5537.20 9157.48 1349.52 o 26 0 0 191.02 1416.85 1108.42 o 28 0 0 1239.17 1561.45 1069.88 o 30 0 0 288.01 -790.35 1069.86 o 32 0 0 7392.68 6468.16 1600.17 o 1 1 0 40504.14 41798.07 908.23 o 3 1 0 118791.83 119381.73 2762.33 o 5 1 0 267004.81 254575.17 6806.11 o 7 1 0 925.99 839.64 147.97 o 9 1 0 31994.29 28161.93 1712.36 o 11 1 0 161252.44 150044.09 7005.74 o 13 1 0 16181.58 15772.89 676.44 o 15 1 0 34337.92 35270.03 1057.63 o 17 1 0 18688.33 19826.03 732.50 o 19 1 0 8354.39 9674.21 613.21 o 21 1 0 63948.11 67989.02 2275.60 o 23 1 0 5593.39 6110.95 692.20 o 25 1 0 318.53 563.34 944.57 o 27 1 0 27493.28 29805.25 1772.86 o 29 1 0 5874.78 5838.42 1018.16 o 31 1 0 2827.07 2223.26 851.23 o 0 2 0 25313.19 27044.29 1024.19 o 2 2 0 544.03 672.17 41.01 o 4 2 0 6644.53 5360.16 199.01 o 6 2 0 10243.59 10439.25 318.63 o 8 2 0 585.55 570.72 196.75 o 10 2 0 101235.70 88669.60 4621.01 o 12 2 0 19983.79 18452.70 1029.72 o 14 2 0 1554.65 1616.46 334.68 o 16 2 0 103715.38 105741.69 3796.90 o 18 2 0 48116.47 49433.92 1901.24 o 20 2 0 26123.45 26445.51 1097.74 o 22 2 0 29927.90 32144.97 1462.75 o 24 2 0 19221.42 21536.74 1203.28 o 26 2 0 64604.96 72259.47 2814.86 o 28 2 0 11697.88 11652.89 1163.52 o 30 2 0 421.74 539.75 1146.97 o 1 3 0 161826.19 170116.72 3004.64 o 3 3 0 10435.38 10281.46 200.14 o 5 3 0 367591.47 369580.25 6298.30 o 7 3 0 40761.35 38902.70 821.22 o 9 3 0 7168.91 6411.83 343.27 o 11 3 0 267714.88 247109.66 8187.42 o 13 3 0 9391.54 8845.00 626.86 o 15 3 0 6511.72 8144.62 694.69 o 17 3 0 85856.01 86744.24 4964.55 o 19 3 0 258.71 30.13 458.12 o 21 3 0 35892.18 37738.14 1634.32 o 23 3 0 24085.74 27427.09 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379.74 767.89 o 21 5 0 22075.36 21931.03 1641.06 o 23 5 0 6622.65 7856.77 1551.98 o 25 5 0 6208.55 6321.12 1140.19 o 27 5 0 16466.75 20013.28 1691.10 o 29 5 0 73.86 240.96 1262.63 o 0 6 0 426.76 532.16 110.81 o 2 6 0 13700.36 14684.13 309.97 o 4 6 0 85484.51 87528.00 1354.95 o 6 6 0 56358.18 56109.29 1316.28 o 8 6 0 145880.38 148350.97 2700.56 o 10 6 0 52576.57 50325.23 1199.09 o 12 6 0 180532.30 172790.75 5153.62 o 14 6 0 9078.32 8022.60 884.23 o 16 6 0 15581.12 9902.51 3152.86 o 18 6 0 45934.93 38198.50 2416.77 o 20 6 0 24697.44 21216.06 3052.06 o 22 6 0 41608.20 45013.16 3038.51 o 24 6 0 1726.85 895.39 947.54 o 26 6 0 15504.18 14784.05 1529.14 o 28 6 0 38481.68 40421.05 3790.38 o 1 7 0 84708.43 90560.00 1461.37 o 3 7 0 1009.80 1070.84 108.64 o 5 7 0 10980.53 11087.82 554.38 o 7 7 0 48041.95 48310.64 1291.54 o 9 7 0 59952.52 60474.57 1305.36 o 11 7 0 10491.88 8923.73 905.27 o 13 7 0 123.95 703.60 636.13 o 15 7 0 42604.12 38116.50 2146.81 o 17 7 0 36791.14 17699.96 1977.38 o 19 7 0 783.58 220.54 909.54 o 21 7 0 4186.43 2950.65 1200.07 o 23 7 0 9611.69 9011.37 1341.60 o 25 7 0 11442.01 10074.13 2197.99 o 27 7 0 4883.78 2718.25 1937.47 o 0 8 0 72182.37 76766.53 1987.70 o 2 8 0 49486.93 50664.84 862.45 o 4 8 0 80416.61 83281.12 1661.17 o 6 8 0 65860.42 68114.93 2190.03 o 8 8 0 21881.69 21833.21 765.71 o 10 8 0 22954.06 22528.40 576.79 o 12 8 0 15515.93 15299.43 1479.99 o 14 8 0 32157.87 29706.32 2758.44 o 16 8 0 5021.45 3113.51 1407.35 o 18 8 0 3307.99 3151.95 1522.96 o 20 8 0 12329.47 6719.49 1918.48 o 22 8 0 10614.54 9717.34 2197.97 o 24 8 0 3225.94 4067.62 2014.53 o 1 9 0 61267.63 63384.35 1187.98 o 3 9 0 11265.41 12790.31 321.39 o 5 9 0 36004.71 37286.12 1333.91 o 7 9 0 20403.84 21099.09 876.84 o 9 9 0 3422.53 3255.24 456.01 o 11 9 0 32301.01 30043.84 740.98 o 13 9 0 217.20 97.21 433.90 o 15 9 0 6278.25 3672.67 1455.57 o 17 9 0 39227.28 37569.31 3568.84 o 19 9 0 74.92 -1233.71 1542.14 o 21 9 0 828.07 1146.98 1734.93 o 23 9 0 14134.83 11048.27 2371.62 o 0 10 0 16499.77 17704.51 642.40 o 2 10 0 757.25 871.36 142.62 o 4 10 0 26749.70 27863.96 978.55 o 6 10 0 235.88 224.67 327.89 o 8 10 0 4204.65 4624.00 362.10 o 10 10 0 14425.46 14007.37 598.76 o 12 10 0 19376.50 17065.28 975.94 o 14 10 0 2311.56 1966.31 1368.71 o 16 10 0 2102.48 2178.36 1600.03 o 18 10 0 15029.88 9862.71 2265.63 o 20 10 0 21205.58 10162.61 2333.35 o 1 11 0 5526.23 6134.04 271.31 o 3 11 0 16311.19 16396.83 735.01 o 5 11 0 6722.40 6674.35 467.26 o 7 11 0 6712.37 6397.12 370.37 o 9 11 0 10126.56 9480.36 548.93 o 11 11 0 4031.00 3763.82 612.23 o 13 11 0 8294.09 7117.37 735.92 o 15 11 0 8981.60 7846.89 1937.62 o 17 11 0 944.12 1272.29 1802.41 o 0 12 0 98038.05 102127.02 2663.52 o 2 12 0 8635.25 8969.04 283.05 o 4 12 0 165.86 217.87 320.21 o 6 12 0 42153.35 42339.15 1342.52 o 8 12 0 19431.61 18339.95 642.49 o 10 12 0 3870.00 3651.73 390.67 o 12 12 0 2647.51 3123.32 627.42 o 14 12 0 793.07 809.63 1648.18 o 1 13 0 47.48 80.84 205.68 o 3 13 0 17918.36 18285.65 630.39 o 5 13 0 3830.90 4125.01 451.51 o 7 13 0 883.28 1203.93 534.09 o 9 13 0 695.37 1071.71 365.66 o 11 13 0 2786.01 1724.57 345.14 o 0 14 0 848.92 1657.82 578.31 o 2 14 0 2236.52 1811.00 370.55 o 4 14 0 56.78 296.84 357.63 o 6 14 0 2563.22 3267.55 674.72 o -31 1 1 685.03 -378.10 789.80 o -29 1 1 2685.46 1509.14 789.83 o -27 1 1 2334.59 955.00 770.86 o -25 1 1 995.84 536.57 608.79 o -23 1 1 30.25 39.70 475.48 o -21 1 1 9678.34 10698.54 699.72 o -19 1 1 21900.55 23902.32 862.46 o -17 1 1 8767.46 8848.78 475.12 o -15 1 1 8680.15 9080.60 451.11 o -13 1 1 211403.28 182298.73 10736.69 o -11 1 1 106.40 -132.41 181.23 o -9 1 1 13845.12 13032.15 512.90 o -7 1 1 241477.17 238868.78 6242.16 o -5 1 1 36742.44 34668.36 701.61 o -3 1 1 11865.23 11194.07 389.97 o -1 1 1 3462.74 3085.53 215.87 o 1 1 1 191.33 183.78 27.96 o 3 1 1 15172.57 14559.18 334.35 o 5 1 1 49437.27 46777.07 1718.49 o 7 1 1 92174.28 79141.90 6887.49 o 9 1 1 1908.30 1580.44 279.65 o 11 1 1 28197.11 26126.81 1289.08 o 13 1 1 75851.66 69769.33 3167.45 o 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