#------------------------------------------------------------------------------ #$Date: 2018-11-17 05:34:44 +0200 (Sat, 17 Nov 2018) $ #$Revision: 212032 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/83/2108311.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_2108311 _cell_angle_alpha 90.000 _cell_angle_beta 94.227 _cell_angle_gamma 90.000 _cell_length_a 4.8056 _cell_length_b 27.8678 _cell_length_c 9.8421 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file aw5013PB24sup12.hkl _cod_data_source_block PB24 _shelx_title ' PB24 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 168.44 _shelx_f_squared_multiplier 1.000 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 0 438.51 375.44 25.16 o 4 0 0 915.38 980.15 44.35 o 1 1 0 3203.90 3274.52 119.03 o 2 1 0 1374.19 1407.61 54.10 o 3 1 0 6354.71 6272.84 162.84 o 4 1 0 1167.13 1214.76 37.03 o 5 1 0 251.00 248.11 19.91 o 1 2 0 1389.06 1474.60 74.34 o 2 2 0 2461.41 2317.92 86.51 o 3 2 0 1700.34 1943.92 53.46 o 4 2 0 1143.90 1051.46 33.14 o 5 2 0 355.42 394.32 24.51 o 1 3 0 3458.73 3647.52 108.04 o 2 3 0 3824.58 3780.09 138.87 o 3 3 0 6777.43 6760.76 175.28 o 4 3 0 2170.39 2121.04 59.70 o 5 3 0 47.30 67.53 14.61 o 1 4 0 7703.78 7910.38 232.74 o 2 4 0 313.47 339.78 16.92 o 3 4 0 282.26 343.42 17.24 o 4 4 0 51.01 75.66 9.22 o 5 4 0 2974.59 2879.69 94.63 o 1 5 0 690.18 622.25 28.03 o 2 5 0 9908.13 10045.55 256.85 o 3 5 0 408.94 434.15 19.55 o 4 5 0 2456.55 2415.73 67.26 o 5 5 0 0.65 20.81 13.21 o 2 6 0 148.79 166.83 8.09 o 3 6 0 252.72 288.58 13.58 o 4 6 0 6.27 26.35 10.51 o 5 6 0 3464.94 3374.14 109.64 o 1 7 0 3463.03 3505.11 104.04 o 2 7 0 8059.19 8137.40 208.51 o 3 7 0 573.72 550.63 19.52 o 4 7 0 1208.73 1185.90 43.95 o 5 7 0 226.89 248.68 21.56 o 0 8 0 771.68 689.73 20.02 o 1 8 0 2567.88 2469.00 64.32 o 2 8 0 3445.98 3546.16 75.84 o 3 8 0 166.97 192.88 11.06 o 4 8 0 1756.83 1716.74 59.31 o 5 8 0 3877.08 3705.29 119.77 o 1 9 0 3748.93 3940.19 91.04 o 2 9 0 3856.05 3890.93 83.07 o 3 9 0 2968.40 2788.31 75.57 o 4 9 0 812.73 826.96 34.25 o 5 9 0 204.44 267.28 27.07 o 0 10 0 23686.13 21610.67 549.68 o 1 10 0 1178.24 1244.41 30.41 o 2 10 0 2886.24 3034.25 71.65 o 3 10 0 334.67 363.82 15.80 o 4 10 0 1108.89 1104.94 42.22 o 5 10 0 9.23 15.61 17.58 o 1 11 0 4680.95 4744.11 109.87 o 2 11 0 2184.35 2362.68 51.53 o 3 11 0 2459.87 2363.34 57.68 o 4 11 0 70.40 92.44 21.23 o 5 11 0 392.30 418.92 34.71 o 0 12 0 16221.36 15629.63 460.35 o 1 12 0 7294.62 7961.01 167.28 o 2 12 0 1165.01 1069.06 25.30 o 3 12 0 811.73 804.28 23.88 o 4 12 0 2926.86 3007.31 97.91 o 5 12 0 456.69 462.46 35.89 o 1 13 0 423.81 602.19 15.69 o 2 13 0 1659.10 1646.84 37.56 o 3 13 0 5717.44 5792.25 136.06 o 4 13 0 247.21 262.23 23.48 o 5 13 0 176.02 183.90 25.63 o 0 14 0 11512.92 11782.36 348.19 o 1 14 0 4418.09 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3510.15 3359.56 139.77 o -5 6 1 23.44 28.94 15.92 o -4 6 1 3119.22 3054.63 83.40 o -3 6 1 91.78 106.21 7.26 o -2 6 1 208.27 177.01 9.46 o -1 6 1 797.90 812.48 22.42 o 0 6 1 2576.28 2188.55 46.66 o 1 6 1 64.15 54.16 5.32 o 2 6 1 9271.91 9123.12 269.64 o 3 6 1 104.89 133.58 9.27 o 4 6 1 2181.88 2095.50 69.82 o 5 6 1 11.27 16.55 13.80 o -5 7 1 247.87 264.27 25.97 o -4 7 1 32.23 41.24 8.41 o -3 7 1 363.79 334.38 12.63 o -2 7 1 143.61 119.11 7.03 o -1 7 1 16991.16 16812.93 427.32 o 0 7 1 21.07 19.99 2.29 o 1 7 1 2088.20 2024.87 47.46 o 2 7 1 332.75 349.16 14.35 o 3 7 1 1184.94 1152.77 34.07 o 4 7 1 930.95 896.63 35.96 o 5 7 1 1579.58 1593.29 72.09 o -5 8 1 1282.73 1286.52 60.89 o -4 8 1 2065.04 1960.49 56.31 o -3 8 1 1577.73 1544.03 39.24 o -2 8 1 1958.56 1818.02 43.97 o -1 8 1 192.62 191.36 7.34 o 0 8 1 50.06 61.32 4.30 o 1 8 1 190.36 187.90 6.56 o 2 8 1 3223.89 3134.78 67.36 o 3 8 1 2635.90 2627.28 70.87 o 4 8 1 396.86 448.99 24.56 o 5 8 1 3.37 9.44 14.40 o -5 9 1 727.37 729.63 43.10 o -4 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