#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013747.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_2013747_Fobs loop_ _publ_author_name 'Dale, Sophie H.' 'Elsegood, Mark R. J.' 'Kainth, Sarita' _publ_section_title ; Poly[lead(II)-\m~2~-aqua-\m~4~-terephthalato] ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m76 _journal_page_last m78 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.404 _cell_angle_gamma 90.000 _cell_length_a 10.6661 _cell_length_b 7.5042 _cell_length_c 11.1260 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file bm1557Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sk2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 304.89 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 83127.02 83722.00 2546.26 o 2 0 0 69553.99 70811.75 2144.40 o 3 0 0 28064.43 28489.21 870.35 o 4 0 0 24479.21 24981.00 768.63 o 5 0 0 45071.57 48413.16 1478.36 o 6 0 0 12542.60 13024.29 416.75 o 7 0 0 2149.00 2129.57 138.06 o 8 0 0 172.25 138.12 70.05 o 9 0 0 790.22 810.70 97.27 o 10 0 0 4613.99 4340.04 255.32 o 11 0 0 7478.77 7147.58 386.51 o 2 1 0 298.17 349.26 23.81 o 3 1 0 525.89 502.82 25.43 o 4 1 0 970.04 930.02 37.73 o 5 1 0 1440.42 1457.51 80.13 o 6 1 0 1773.49 1751.96 55.50 o 7 1 0 3253.69 3261.38 91.27 o 8 1 0 702.50 695.13 50.35 o 9 1 0 568.79 730.28 80.77 o 10 1 0 292.73 287.32 52.35 o 11 1 0 458.11 428.35 66.92 o 12 1 0 1124.21 1240.13 107.28 o 0 2 0 58574.42 56107.67 1719.01 o 1 2 0 67819.37 61184.75 1654.76 o 2 2 0 46013.92 40964.38 1231.42 o 3 2 0 36388.18 34894.86 874.68 o 4 2 0 27169.35 27055.94 684.19 o 5 2 0 10316.72 10103.71 271.18 o 6 2 0 4564.76 4702.00 141.74 o 7 2 0 203.69 206.31 31.04 o 8 2 0 9.10 25.44 53.16 o 9 2 0 1123.00 1189.43 81.17 o 10 2 0 2679.44 2541.81 129.92 o 11 2 0 7555.68 8004.79 305.64 o 12 2 0 10248.92 10874.31 399.17 o 1 3 0 790.11 753.61 39.81 o 2 3 0 1898.90 1817.46 73.63 o 3 3 0 8537.83 8307.87 232.58 o 4 3 0 10238.42 9721.51 267.74 o 5 3 0 4661.07 4540.73 154.65 o 6 3 0 9711.00 9471.24 266.07 o 7 3 0 5514.04 5436.45 170.49 o 8 3 0 12983.31 12977.99 439.28 o 9 3 0 6267.93 6410.92 248.97 o 10 3 0 6753.91 6835.40 268.62 o 11 3 0 2654.64 2803.18 150.33 o 0 4 0 25036.13 24449.92 880.63 o 1 4 0 25680.06 24574.80 557.87 o 2 4 0 27556.18 26389.98 684.70 o 3 4 0 10030.15 9633.82 274.91 o 4 4 0 7301.02 7011.29 230.54 o 5 4 0 3409.61 3213.95 117.60 o 6 4 0 2392.99 2297.48 96.57 o 7 4 0 2883.54 2799.40 111.36 o 8 4 0 354.29 371.20 67.92 o 9 4 0 1053.53 1060.15 114.61 o 10 4 0 2559.79 2380.87 135.96 o 11 4 0 4164.18 4333.70 205.05 o 1 5 0 645.15 704.86 96.09 o 2 5 0 3008.56 2772.73 112.81 o 3 5 0 9430.49 9578.80 282.99 o 4 5 0 13072.02 12584.93 358.08 o 5 5 0 13977.27 13578.71 383.91 o 6 5 0 14094.33 13906.46 393.68 o 7 5 0 11286.45 10967.02 323.67 o 8 5 0 16658.21 16093.59 549.76 o 9 5 0 13382.62 12579.38 450.49 o 10 5 0 9007.75 8712.27 341.53 o 0 6 0 9091.68 8796.22 337.18 o 1 6 0 11194.99 11135.33 287.74 o 2 6 0 5002.32 4825.81 173.73 o 3 6 0 5339.99 5269.47 184.28 o 4 6 0 1893.87 1835.43 96.06 o 5 6 0 1883.70 1845.56 99.81 o 6 6 0 1975.81 1901.15 101.51 o 7 6 0 427.83 498.46 80.18 o 8 6 0 160.99 173.65 63.71 o 9 6 0 221.17 202.61 84.63 o 1 7 0 875.48 703.62 66.44 o 2 7 0 3418.18 3195.23 138.89 o 3 7 0 7337.69 7287.15 244.13 o 4 7 0 10481.24 10556.25 326.66 o 5 7 0 12036.62 12519.34 376.90 o 6 7 0 14573.39 14927.87 437.58 o 7 7 0 14319.08 14639.97 526.62 o 8 7 0 16192.22 16137.31 577.78 o 0 8 0 124.72 123.90 67.58 o 1 8 0 128.03 45.20 53.78 o 2 8 0 57.06 82.29 59.62 o 3 8 0 622.28 585.27 120.83 o 4 8 0 94.65 46.64 50.40 o 5 8 0 25.76 42.49 54.24 o 6 8 0 17.65 32.96 56.84 o 1 9 0 560.83 491.59 83.06 o 2 9 0 2631.95 2812.06 147.42 o -12 1 1 3163.31 3034.09 179.96 o -11 1 1 5622.19 5595.84 224.79 o -10 1 1 11422.51 11820.41 405.16 o -9 1 1 17562.80 18837.61 430.90 o -8 1 1 39907.83 41358.53 906.60 o -7 1 1 39727.36 41269.30 900.78 o -6 1 1 49597.92 51600.04 1117.42 o -5 1 1 44638.75 46502.86 1005.75 o -4 1 1 45438.77 46757.68 1160.73 o -3 1 1 44834.62 44759.45 1108.80 o -2 1 1 21648.47 21713.32 659.54 o -1 1 1 7351.87 7466.25 246.41 o 0 1 1 17440.95 16328.94 366.83 o 1 1 1 3407.83 3723.04 75.51 o 2 1 1 105.17 212.15 16.21 o 3 1 1 10715.13 10872.90 229.89 o 4 1 1 34532.86 35826.08 894.71 o 5 1 1 19830.72 20364.03 519.38 o 6 1 1 24448.50 25202.41 556.24 o 7 1 1 23397.33 24055.57 618.01 o 8 1 1 31158.46 30918.93 969.10 o 9 1 1 27087.10 27186.39 864.15 o 10 1 1 27160.16 26995.65 866.21 o 11 1 1 18098.34 18644.38 625.23 o -12 2 1 3063.28 3277.07 163.24 o -11 2 1 3066.51 3154.92 153.32 o -10 2 1 2193.53 2197.99 117.51 o -9 2 1 1230.58 1083.20 60.43 o -8 2 1 80.04 42.68 22.46 o -7 2 1 983.58 968.55 50.40 o -6 2 1 929.10 950.35 47.10 o -5 2 1 1053.66 1093.14 48.39 o -4 2 1 1977.81 1873.45 65.67 o -3 2 1 3345.67 3296.00 132.24 o -2 2 1 2139.24 2083.59 71.85 o -1 2 1 686.99 808.99 33.83 o 0 2 1 24676.34 23420.89 502.76 o 1 2 1 12041.90 11644.51 237.32 o 2 2 1 8475.31 8424.12 166.77 o 3 2 1 3657.43 3614.89 96.26 o 4 2 1 1155.87 1090.88 47.82 o 5 2 1 3801.29 3832.07 118.47 o 6 2 1 2661.13 2638.31 92.33 o 7 2 1 692.10 715.70 61.13 o 8 2 1 314.39 442.42 55.52 o 9 2 1 13.12 15.30 34.75 o 10 2 1 110.24 107.54 51.43 o 11 2 1 454.93 506.95 79.40 o -12 3 1 1774.19 1968.48 126.82 o -11 3 1 3354.36 3515.74 169.58 o -10 3 1 9107.74 9629.02 393.09 o -9 3 1 16214.08 16610.92 452.05 o -8 3 1 30856.01 31083.83 802.80 o -7 3 1 32054.49 32228.13 826.75 o -6 3 1 35620.93 34831.24 885.93 o -5 3 1 21911.83 21354.21 553.92 o -4 3 1 26762.45 25035.74 642.75 o -3 3 1 33203.90 30961.90 789.60 o -2 3 1 32762.67 30908.13 789.02 o -1 3 1 36798.76 37808.03 760.54 o 0 3 1 3524.45 3175.89 92.36 o 1 3 1 560.43 612.62 33.73 o 2 3 1 70.24 81.80 15.77 o 3 3 1 2250.05 2126.61 78.76 o 4 3 1 4228.03 3976.29 128.13 o 5 3 1 11314.01 10769.11 378.38 o 6 3 1 16256.85 15399.90 606.06 o 7 3 1 11810.05 11509.71 392.71 o 8 3 1 17670.67 17288.06 571.38 o 9 3 1 18364.48 18807.71 728.41 o 10 3 1 14374.04 14495.20 503.27 o 11 3 1 12468.91 12767.15 459.15 o -11 4 1 4841.83 4981.17 221.90 o -10 4 1 3461.44 3614.49 141.99 o -9 4 1 2132.80 2021.36 155.11 o -8 4 1 2151.85 2191.07 98.13 o -7 4 1 171.64 196.53 40.16 o -6 4 1 46.32 -9.49 41.95 o -5 4 1 2151.70 2063.57 88.65 o -4 4 1 7998.09 7920.19 234.15 o -3 4 1 7270.65 6846.86 214.63 o -2 4 1 14365.58 14105.64 386.57 o -1 4 1 14119.01 13629.24 324.31 o 0 4 1 27556.58 26860.42 605.44 o 1 4 1 24485.71 23547.27 535.59 o 2 4 1 24355.83 24118.33 547.71 o 3 4 1 17680.89 16476.36 441.51 o 4 4 1 18299.94 17373.31 464.72 o 5 4 1 13854.85 12696.95 351.54 o 6 4 1 8646.45 8151.07 243.04 o 7 4 1 1318.18 1163.81 82.01 o 8 4 1 684.97 712.31 85.41 o 9 4 1 28.83 -1.96 42.21 o 10 4 1 251.38 233.23 66.40 o -10 5 1 2768.37 2587.55 146.59 o -9 5 1 5120.34 4731.07 209.32 o -8 5 1 3782.11 3749.63 187.63 o -7 5 1 11996.87 11624.07 431.41 o -6 5 1 12173.88 11786.40 342.35 o -5 5 1 15351.18 15060.84 421.07 o -4 5 1 10611.70 10451.78 307.27 o -3 5 1 3784.29 3523.07 134.14 o -2 5 1 4713.34 4541.72 158.85 o -1 5 1 2566.36 2450.78 90.79 o 0 5 1 3340.87 3250.13 108.43 o 1 5 1 758.56 747.95 55.03 o 2 5 1 20.66 54.50 31.19 o 3 5 1 1810.20 1778.10 86.29 o 4 5 1 5147.74 5069.70 243.80 o 5 5 1 7213.80 7185.86 225.31 o 6 5 1 6436.60 6081.09 199.36 o 7 5 1 4565.04 4171.60 251.89 o 8 5 1 5534.96 5349.63 227.71 o 9 5 1 7703.29 7576.60 302.16 o 10 5 1 7043.26 7228.37 309.48 o -9 6 1 3555.34 3233.53 174.74 o -8 6 1 2223.17 2431.14 216.39 o -7 6 1 155.04 156.99 62.29 o -6 6 1 395.48 434.50 77.52 o -5 6 1 1390.06 1396.70 86.26 o -4 6 1 5032.43 5218.00 184.91 o -3 6 1 6353.54 6333.03 213.09 o -2 6 1 14178.57 14052.54 404.36 o -1 6 1 19223.93 19326.00 535.54 o 0 6 1 26269.72 25608.65 598.10 o 1 6 1 26077.00 25559.04 594.95 o 2 6 1 31257.77 30011.05 691.71 o 3 6 1 19631.69 19718.56 540.95 o 4 6 1 14547.48 14163.82 404.25 o 5 6 1 11307.39 11286.37 335.84 o 6 6 1 6249.18 6190.56 500.79 o 7 6 1 6537.26 6249.29 261.96 o 8 6 1 1307.83 1489.79 132.63 o 9 6 1 160.39 159.46 67.86 o -8 7 1 1475.36 1831.77 140.51 o -7 7 1 1386.42 1340.47 110.07 o -6 7 1 1142.25 1213.22 132.68 o -5 7 1 958.60 839.01 82.94 o -4 7 1 485.40 509.60 69.40 o -3 7 1 1166.44 1176.84 150.56 o -2 7 1 579.33 549.81 72.93 o -1 7 1 815.35 824.39 83.21 o 0 7 1 184.37 145.48 45.15 o 1 7 1 55.55 40.90 37.34 o 2 7 1 1160.20 1055.50 122.38 o 3 7 1 300.00 268.08 57.91 o 4 7 1 487.74 377.85 75.41 o 5 7 1 631.50 658.43 89.75 o 6 7 1 106.67 129.03 67.59 o 7 7 1 3886.28 3780.46 202.91 o -6 8 1 4.42 -49.51 52.34 o -5 8 1 1552.64 1851.35 125.55 o -4 8 1 2813.37 2809.83 138.37 o -3 8 1 6598.67 6609.23 203.95 o -2 8 1 8949.73 8987.39 299.42 o -1 8 1 12175.72 12900.91 397.62 o 0 8 1 16282.49 17139.96 503.00 o 1 8 1 18089.71 18700.88 470.20 o 2 8 1 15908.84 16185.59 473.00 o 3 8 1 17859.84 18268.34 808.74 o 4 8 1 12932.10 13551.70 409.38 o 5 8 1 8019.06 8235.82 330.11 o -3 9 1 244.74 114.53 67.74 o -2 9 1 3.42 -10.55 62.52 o -1 9 1 27.78 78.33 61.66 o 0 9 1 209.76 107.39 65.23 o 1 9 1 0.18 -57.58 72.94 o 2 9 1 0.11 -13.37 60.03 o -11 0 2 24757.83 24477.97 1109.93 o -10 0 2 23359.27 23606.19 757.13 o -9 0 2 27374.80 29177.22 918.60 o -8 0 2 7853.89 8187.66 280.41 o -7 0 2 8270.09 8696.49 291.08 o -6 0 2 5115.94 5455.39 188.90 o -5 0 2 1460.38 1595.41 68.01 o -4 0 2 379.65 426.81 29.41 o -3 0 2 9898.58 10795.15 336.86 o -2 0 2 23131.25 25310.26 772.25 o -1 0 2 28179.93 26177.54 1135.96 o 0 0 2 51135.40 55536.98 1683.45 o 1 0 2 63293.64 58196.02 2571.91 o 3 0 2 58621.47 58942.20 2099.25 o 4 0 2 59451.14 58620.85 1615.89 o 5 0 2 46467.75 45882.05 1249.55 o 6 0 2 34944.08 35998.24 1568.30 o 7 0 2 17257.05 17245.70 786.74 o 8 0 2 9615.82 9449.35 465.67 o 9 0 2 2934.47 2693.87 184.08 o 10 0 2 1499.26 1687.33 148.07 o 11 0 2 40.68 102.86 76.57 o -12 1 2 216.98 230.58 59.89 o -11 1 2 146.23 154.22 47.37 o -10 1 2 340.80 361.41 42.70 o -9 1 2 18.63 -2.93 20.13 o -8 1 2 3512.57 3756.92 105.18 o -7 1 2 2218.32 2300.30 70.41 o -6 1 2 1977.39 2077.36 62.31 o -5 1 2 3232.56 3531.36 90.53 o -4 1 2 3817.56 3989.52 97.72 o -3 1 2 10233.52 10758.05 275.42 o -2 1 2 10429.25 10359.33 447.48 o -1 1 2 1740.45 1733.85 112.17 o 0 1 2 2757.38 2766.83 72.86 o 1 1 2 2871.08 2709.80 87.90 o 2 1 2 5234.66 5501.98 112.18 o 3 1 2 4750.21 5110.95 117.73 o 4 1 2 1101.79 1160.48 50.42 o 5 1 2 165.35 141.50 20.16 o 6 1 2 946.69 839.48 44.10 o 7 1 2 59.46 70.76 34.05 o 8 1 2 374.42 390.88 55.16 o 9 1 2 35.65 38.81 37.01 o 10 1 2 509.37 445.52 68.39 o 11 1 2 578.68 660.41 80.96 o -12 2 2 14767.39 15420.97 529.31 o -11 2 2 14049.26 15241.17 516.41 o -10 2 2 14580.90 15044.54 412.10 o -9 2 2 10174.43 10384.15 253.48 o -8 2 2 16690.54 16873.95 388.05 o -7 2 2 9709.85 9779.40 233.30 o -6 2 2 7680.59 7766.13 215.24 o -5 2 2 15.25 71.42 18.74 o -4 2 2 10044.77 10868.25 286.52 o -3 2 2 10596.27 10071.28 367.62 o -2 2 2 30220.79 29541.74 934.96 o -1 2 2 3646.58 3372.78 135.36 o 0 2 2 39426.77 37609.09 843.16 o 1 2 2 43411.16 39553.36 882.06 o 2 2 2 75338.51 71749.62 1312.61 o 3 2 2 69692.02 67536.78 1366.84 o 4 2 2 43109.74 41067.88 840.40 o 5 2 2 35068.23 35738.85 1101.72 o 6 2 2 24165.74 23628.55 746.19 o 7 2 2 14196.00 14321.87 474.84 o 8 2 2 7671.13 7436.18 274.44 o 9 2 2 2964.27 2917.74 143.33 o 10 2 2 1228.23 1311.16 160.29 o 11 2 2 308.60 333.82 66.65 o -12 3 2 186.04 336.85 107.57 o -11 3 2 685.12 925.21 91.89 o -10 3 2 1308.89 1403.66 76.99 o -9 3 2 1420.10 1438.19 63.49 o -8 3 2 9363.11 9526.68 272.29 o -7 3 2 9752.03 9826.19 275.68 o -6 3 2 10817.91 10899.38 299.21 o -5 3 2 10202.01 9974.56 274.73 o -4 3 2 9639.47 8857.81 245.91 o -3 3 2 21298.50 20638.12 546.98 o -2 3 2 17788.77 18031.21 419.51 o -1 3 2 7586.45 7473.29 188.44 o 0 3 2 4850.76 4682.96 127.07 o 1 3 2 4275.72 3990.22 92.03 o 2 3 2 1387.43 1332.02 48.27 o 3 3 2 196.24 217.44 23.41 o 4 3 2 920.85 985.09 45.06 o 5 3 2 1401.18 1392.03 66.08 o 6 3 2 1202.19 1224.44 77.84 o 7 3 2 3541.13 3280.57 146.13 o 8 3 2 5407.36 5026.10 205.43 o 9 3 2 6057.10 6222.67 249.05 o 10 3 2 5508.72 5868.69 246.06 o -11 4 2 8937.12 10321.35 506.44 o -10 4 2 6701.03 7285.43 275.22 o -9 4 2 7242.15 7247.42 228.21 o -8 4 2 6374.01 6297.43 200.64 o -7 4 2 5338.67 5206.83 170.32 o -6 4 2 646.36 732.90 58.77 o -5 4 2 38.73 14.27 28.13 o -4 4 2 878.78 882.25 65.87 o -3 4 2 5068.33 4850.21 159.43 o -2 4 2 5130.35 4803.35 132.80 o -1 4 2 16744.43 16605.89 394.06 o 0 4 2 14086.42 13392.44 289.32 o 1 4 2 24458.19 24177.83 464.28 o 2 4 2 25327.59 24576.87 556.46 o 3 4 2 26395.80 25935.01 588.03 o 4 4 2 23000.46 22176.20 581.29 o 5 4 2 16784.14 16114.87 434.91 o 6 4 2 13642.20 13178.31 447.04 o 7 4 2 6786.84 6519.99 472.74 o 8 4 2 3540.65 3529.40 184.28 o 9 4 2 2011.69 2010.96 122.26 o 10 4 2 519.92 550.32 81.35 o -10 5 2 2691.58 2677.60 228.60 o -9 5 2 3736.53 3643.59 146.81 o -8 5 2 7540.93 7448.85 475.36 o -7 5 2 10827.20 10227.40 305.33 o -6 5 2 21350.18 20617.73 560.19 o -5 5 2 16488.67 16525.41 458.72 o -4 5 2 19433.56 19452.99 530.68 o -3 5 2 15590.20 15659.18 436.38 o -2 5 2 13453.65 13513.22 382.49 o -1 5 2 15337.97 15465.33 430.79 o 0 5 2 6999.79 6990.58 190.27 o 1 5 2 1319.85 1194.55 61.71 o 2 5 2 2077.48 2085.22 82.82 o 3 5 2 2.00 13.16 32.70 o 4 5 2 1022.28 1020.93 71.49 o 5 5 2 2172.46 2119.01 96.55 o 6 5 2 11993.00 11488.57 406.00 o 7 5 2 3777.52 3359.16 162.26 o 8 5 2 9456.42 8627.12 329.89 o 9 5 2 10252.16 9617.76 499.68 o -9 6 2 2252.42 2360.20 226.27 o -8 6 2 1934.07 1886.98 104.47 o -7 6 2 1043.01 1205.00 95.20 o -6 6 2 362.19 410.49 67.38 o -5 6 2 6.76 29.56 38.90 o -4 6 2 10.11 -5.89 39.20 o -3 6 2 470.32 489.82 61.66 o -2 6 2 1406.17 1482.43 94.05 o -1 6 2 3663.05 3410.73 142.45 o 0 6 2 4005.79 3979.42 154.19 o 1 6 2 3748.59 3579.18 122.94 o 2 6 2 3739.96 3781.25 127.51 o 3 6 2 5860.98 5810.40 195.05 o 4 6 2 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