#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:22:54 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181227 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/05/2230516.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_2230516_Fobs loop_ _publ_author_name 'Yang, Lei' 'Li, Zhongyue' 'Li, Guanghua' _publ_section_title ; Poly[di-\m~2~-chlorido-tri-\m~2~-terephthalato-tetralead(II)] ; _journal_coeditor_code WM2483 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m761 _journal_volume 67 _journal_year 2011 _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 91.778 _cell_angle_gamma 90.000 _cell_length_a 5.9900 _cell_length_b 11.8529 _cell_length_c 18.4737 _exptl_crystal_F_000 1228.00 _reflns_d_resolution_high 0.8404 _cod_data_source_file wm2483Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' z in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 554.49 _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 18465.19 19520.96 655.37 o 2 0 0 141803.70 150960.88 4234.41 o 3 0 0 5639.35 5785.73 168.11 o 4 0 0 1574.40 1522.01 96.14 o 5 0 0 2666.28 2615.95 163.85 o 6 0 0 19440.48 19652.52 716.28 o 7 0 0 875.16 815.31 161.38 o 1 1 0 19200.36 19420.72 587.92 o 2 1 0 10529.94 10423.98 200.60 o 3 1 0 67637.36 70820.05 1335.59 o 4 1 0 23174.63 23540.66 493.43 o 5 1 0 10570.40 10426.43 260.40 o 6 1 0 7366.90 7181.10 217.18 o 7 1 0 1039.09 1126.24 137.00 o 0 2 0 182.43 188.60 31.99 o 1 2 0 183484.64 209511.41 5841.43 o 2 2 0 1961.04 1950.76 57.67 o 3 2 0 20654.65 20632.03 402.09 o 4 2 0 828.98 876.76 49.86 o 5 2 0 4463.65 4680.44 139.06 o 6 2 0 591.76 582.01 76.54 o 7 2 0 12915.04 14351.00 577.14 o 1 3 0 176.80 268.29 30.70 o 2 3 0 42848.49 44110.99 1122.89 o 3 3 0 162.98 228.88 29.65 o 4 3 0 39361.02 40850.04 958.27 o 5 3 0 322.50 423.25 52.55 o 6 3 0 10062.51 10043.46 346.43 o 0 4 0 13816.21 13918.11 414.19 o 1 4 0 16625.68 17227.48 407.34 o 2 4 0 17572.02 17638.99 389.16 o 3 4 0 8864.75 9065.65 234.49 o 4 4 0 591.41 680.37 48.46 o 5 4 0 127.30 135.52 51.69 o 6 4 0 1989.46 2039.23 154.07 o 1 5 0 203.02 177.05 23.51 o 2 5 0 20423.64 19847.71 440.74 o 3 5 0 8837.70 8995.32 238.20 o 4 5 0 31420.54 31011.31 743.47 o 5 5 0 6250.06 6756.93 229.42 o 6 5 0 7681.38 8232.45 369.92 o 0 6 0 33897.07 34760.78 1197.28 o 1 6 0 26.68 65.07 32.95 o 2 6 0 18187.93 18062.10 406.99 o 3 6 0 461.13 459.36 57.95 o 4 6 0 377.61 482.11 65.69 o 5 6 0 961.07 1043.41 92.15 o 6 6 0 2981.65 2757.58 193.26 o 1 7 0 36848.38 37410.79 813.38 o 2 7 0 221.07 276.42 46.59 o 3 7 0 79185.26 75860.20 1942.52 o 4 7 0 211.69 297.39 64.64 o 5 7 0 48450.41 47635.69 1422.55 o 6 7 0 489.30 418.93 118.68 o 0 8 0 42718.30 43935.88 1505.83 o 1 8 0 26802.21 27201.39 603.84 o 2 8 0 15536.80 14830.89 383.12 o 3 8 0 4259.57 4203.38 188.09 o 4 8 0 794.28 742.63 95.46 o 5 8 0 793.01 907.26 156.45 o 1 9 0 1.09 6.43 42.17 o 2 9 0 40856.06 42864.73 1419.82 o 3 9 0 1137.11 1076.08 101.44 o 4 9 0 48331.70 45858.28 1376.18 o 5 9 0 116.81 114.60 108.62 o 0 10 0 6585.58 6545.92 352.25 o 1 10 0 57833.20 57088.66 1854.29 o 2 10 0 3840.60 3960.05 186.56 o 3 10 0 7050.66 6348.31 613.64 o 4 10 0 112.44 -9.98 140.64 o 5 10 0 1488.55 1303.90 167.50 o 1 11 0 2991.56 3089.21 195.23 o 2 11 0 77.95 169.34 162.64 o 3 11 0 24944.67 24924.13 1113.79 o 4 11 0 553.79 569.66 169.06 o 0 12 0 20152.34 16055.50 1071.03 o 1 12 0 2101.60 1810.99 209.96 o 2 12 0 8151.38 8285.58 476.28 o 3 12 0 312.79 163.84 133.56 o 1 13 0 27.29 56.97 135.35 o 2 13 0 965.95 874.45 180.18 o 0 14 0 22333.35 18371.40 1219.33 o -7 1 1 411.22 675.93 115.72 o -6 1 1 21770.11 22627.00 615.11 o -5 1 1 6052.60 5990.53 166.00 o -4 1 1 51403.96 52082.14 1061.64 o -3 1 1 4643.43 4688.25 127.13 o -2 1 1 31489.35 32292.44 680.35 o -1 1 1 4422.96 4470.98 136.30 o 0 1 1 4552.54 4478.20 180.59 o 1 1 1 8292.20 8488.36 266.11 o 2 1 1 87937.24 92131.05 1627.71 o 3 1 1 8167.56 8758.43 180.49 o 4 1 1 66235.62 68461.84 1385.16 o 5 1 1 7850.97 8003.08 207.21 o 6 1 1 17328.49 17860.45 519.62 o 7 1 1 1253.91 1270.74 125.98 o -7 2 1 3259.11 3722.58 183.42 o -6 2 1 19.75 43.46 50.01 o -5 2 1 2491.61 2570.17 100.52 o -4 2 1 434.25 407.78 40.32 o -3 2 1 15990.33 16694.49 339.97 o -2 2 1 93.90 145.30 21.99 o -1 2 1 28591.74 29320.65 743.65 o 0 2 1 5390.52 5562.49 160.43 o 1 2 1 31853.80 31151.56 943.57 o 2 2 1 1577.64 1666.01 59.11 o 3 2 1 1033.80 1128.59 41.36 o 4 2 1 1628.73 1621.17 67.10 o 5 2 1 5844.80 5802.60 162.94 o 6 2 1 2746.16 2946.04 134.34 o 7 2 1 6945.79 6855.28 439.30 o -6 3 1 465.36 431.48 65.84 o -5 3 1 50455.18 52083.86 1218.29 o -4 3 1 410.07 425.27 44.33 o -3 3 1 62799.34 64712.32 1368.24 o -2 3 1 773.06 934.50 82.61 o -1 3 1 1996.78 2306.27 79.45 o 0 3 1 5632.38 5709.39 169.00 o 1 3 1 34804.76 33571.28 853.12 o 2 3 1 3497.35 3681.61 108.07 o 3 3 1 116476.24 123373.95 2311.48 o 4 3 1 450.97 544.45 89.49 o 5 3 1 39342.28 41595.98 931.30 o 6 3 1 73.57 31.05 72.12 o -6 4 1 4943.58 4895.55 249.72 o -5 4 1 39.92 14.61 44.26 o -4 4 1 12187.89 12408.56 292.83 o -3 4 1 812.61 955.63 81.97 o -2 4 1 148955.83 154137.38 3861.82 o -1 4 1 9383.95 9502.08 233.99 o 0 4 1 180988.61 203030.95 4454.58 o 1 4 1 3754.29 4052.87 128.05 o 2 4 1 68832.77 69986.12 1477.71 o 3 4 1 1043.07 1253.06 72.02 o 4 4 1 978.58 1042.82 56.17 o 5 4 1 3251.30 3296.87 159.91 o 6 4 1 18688.42 19226.98 719.99 o -6 5 1 14472.11 15206.80 597.97 o -5 5 1 3039.05 3182.81 199.70 o -4 5 1 44716.95 45012.53 1057.51 o -3 5 1 262.60 234.66 37.77 o -2 5 1 23445.83 22227.70 583.04 o -1 5 1 598.14 683.99 38.06 o 0 5 1 3669.58 3478.55 127.20 o 1 5 1 8124.49 8416.14 201.41 o 2 5 1 62055.21 59742.16 1272.58 o 3 5 1 2600.25 2710.88 149.41 o 4 5 1 49125.82 48313.89 1134.39 o 5 5 1 1149.83 1296.46 100.15 o 6 5 1 4830.79 5327.01 300.27 o -6 6 1 2.35 28.73 91.57 o -5 6 1 0.05 -23.73 53.72 o -4 6 1 22.50 40.69 47.63 o -3 6 1 49887.93 47825.32 1432.70 o -2 6 1 101.23 123.69 32.91 o -1 6 1 181894.94 200760.31 3906.34 o 0 6 1 3273.70 3431.62 115.69 o 1 6 1 131058.03 140196.98 2951.54 o 2 6 1 193.02 183.18 37.32 o 3 6 1 3245.70 3173.31 140.50 o 4 6 1 553.50 616.93 70.84 o 5 6 1 9221.52 9629.17 351.22 o 6 6 1 894.27 795.64 123.88 o -6 7 1 1700.16 1779.83 170.42 o -5 7 1 11592.15 11199.78 348.09 o -4 7 1 3806.47 3798.51 158.21 o -3 7 1 6232.12 5729.06 199.38 o -2 7 1 3846.15 4023.53 150.16 o -1 7 1 39.31 57.81 49.44 o 0 7 1 2585.24 2545.96 83.95 o 1 7 1 9666.43 9665.22 236.97 o 2 7 1 3955.06 3913.07 119.08 o 3 7 1 22164.39 20543.88 568.27 o 4 7 1 5612.44 5540.68 202.02 o 5 7 1 6494.26 6675.36 274.10 o 6 7 1 592.64 607.95 149.42 o -5 8 1 18.38 -19.88 77.52 o -4 8 1 4186.16 3896.95 187.84 o -3 8 1 6391.39 6092.20 212.29 o -2 8 1 28050.14 28665.57 757.55 o -1 8 1 27288.67 28012.19 618.28 o 0 8 1 60839.48 63502.10 1359.66 o 1 8 1 28737.50 28695.28 638.78 o 2 8 1 13831.69 14313.64 370.29 o 3 8 1 2958.16 2964.85 137.76 o 4 8 1 104.84 138.95 94.47 o 5 8 1 53.67 -6.59 81.73 o -5 9 1 599.35 620.96 115.16 o -4 9 1 1158.06 1023.10 113.88 o -3 9 1 1096.43 983.79 91.38 o -2 9 1 332.48 381.92 74.92 o -1 9 1 2.51 22.15 54.10 o 0 9 1 142.26 135.23 101.74 o 1 9 1 19.69 91.59 66.81 o 2 9 1 800.87 794.76 75.06 o 3 9 1 2184.21 2102.82 121.51 o 4 9 1 960.45 1285.10 154.66 o 5 9 1 835.66 685.28 122.67 o -5 10 1 291.70 133.14 118.80 o -4 10 1 2705.06 2434.13 180.01 o -3 10 1 4630.18 4606.60 240.32 o -2 10 1 31285.14 31470.44 914.62 o -1 10 1 10427.08 11020.72 428.75 o 0 10 1 42128.93 41666.34 1185.31 o 1 10 1 7179.94 6783.73 331.29 o 2 10 1 11545.32 11635.15 399.29 o 3 10 1 1846.20 1874.19 297.07 o 4 10 1 450.48 491.96 131.95 o 5 10 1 118.63 288.43 134.65 o -4 11 1 80.00 48.20 159.68 o -3 11 1 15370.81 15531.15 1073.19 o -2 11 1 462.31 295.34 126.50 o -1 11 1 865.07 730.62 169.01 o 0 11 1 1160.90 1070.21 104.15 o 1 11 1 10941.90 10183.80 416.09 o 2 11 1 611.17 713.88 217.02 o 3 11 1 27122.86 28352.85 1515.27 o 4 11 1 984.93 1259.91 204.09 o -3 12 1 11975.56 11590.02 998.63 o -2 12 1 25.07 49.76 125.93 o -1 12 1 39734.01 36826.78 3215.11 o 0 12 1 84.69 -38.88 126.51 o 1 12 1 28455.68 26346.20 1141.94 o 2 12 1 1063.08 1038.86 183.49 o 3 12 1 978.61 1039.73 314.01 o -2 13 1 10107.83 9128.72 492.63 o -1 13 1 324.04 64.58 134.64 o 0 13 1 2643.90 1941.07 229.06 o 1 13 1 489.55 615.96 190.81 o 2 13 1 32695.35 30191.19 1956.93 o 0 14 1 19673.99 17248.23 820.40 o -7 0 2 242.99 174.45 98.43 o -6 0 2 374.17 564.36 96.33 o -5 0 2 1966.86 2003.54 122.72 o -4 0 2 48845.41 49295.29 1427.41 o -3 0 2 8596.08 8843.97 243.16 o -2 0 2 307453.94 331161.06 9214.30 o -1 0 2 12625.49 13445.38 742.79 o 1 0 2 3263.72 3259.51 121.76 o 2 0 2 48007.61 47465.48 1349.71 o 3 0 2 12672.86 12940.50 390.55 o 4 0 2 17213.43 17072.88 512.21 o 5 0 2 5458.06 5704.06 259.36 o 6 0 2 31673.53 32148.78 1453.09 o 7 0 2 700.61 663.23 152.70 o -7 1 2 6344.81 6756.90 288.74 o -6 1 2 8165.63 8292.09 258.39 o -5 1 2 25004.33 25937.31 688.56 o -4 1 2 9533.97 9459.63 224.82 o -3 1 2 11734.53 11524.00 240.94 o -2 1 2 329.89 359.98 24.67 o -1 1 2 8050.14 8467.62 295.85 o 0 1 2 27196.28 28719.05 1556.03 o 1 1 2 81359.91 79281.28 2370.37 o 2 1 2 31144.79 30925.18 590.83 o 3 1 2 52579.81 54320.23 1028.77 o 4 1 2 3783.69 3702.58 99.75 o 5 1 2 8328.69 8395.65 214.99 o 6 1 2 313.54 290.65 79.58 o 7 1 2 672.03 719.96 108.21 o -7 2 2 4620.25 4944.31 217.08 o -6 2 2 29.35 121.48 54.40 o -5 2 2 6717.14 6617.01 191.43 o -4 2 2 168.81 175.60 35.18 o -3 2 2 85869.93 89747.16 1888.60 o -2 2 2 376.54 538.32 72.37 o -1 2 2 207665.38 237427.20 6633.22 o 0 2 2 11537.61 12002.19 475.23 o 1 2 2 56532.32 51708.75 1873.83 o 2 2 2 11259.39 11684.31 288.28 o 3 2 2 34.30 107.90 26.33 o 4 2 2 5829.68 5722.28 153.46 o 5 2 2 25793.11 26053.21 651.93 o 6 2 2 70.16 48.21 86.36 o 7 2 2 15081.76 15044.35 783.52 o -6 3 2 12987.49 14133.76 409.07 o -5 3 2 299.19 304.44 48.68 o -4 3 2 31441.68 32047.67 759.90 o -3 3 2 710.23 757.53 41.37 o -2 3 2 2722.80 2676.92 115.37 o -1 3 2 3430.76 3501.38 87.28 o 0 3 2 1829.98 1796.75 64.85 o 1 3 2 23754.63 24482.78 716.62 o 2 3 2 66921.91 67339.50 1466.51 o 3 3 2 690.28 785.45 42.59 o 4 3 2 36249.38 36381.26 750.84 o 5 3 2 38.40 96.21 55.42 o 6 3 2 3000.37 3616.98 178.95 o -6 4 2 203.18 182.03 73.27 o -5 4 2 19.93 26.13 44.43 o -4 4 2 2434.80 2478.24 96.06 o -3 4 2 14316.07 14571.63 331.58 o -2 4 2 37323.97 38243.32 980.71 o -1 4 2 30230.16 31121.02 722.49 o 0 4 2 16637.35 16305.97 379.39 o 1 4 2 18956.69 19497.85 468.02 o 2 4 2 10469.87 10645.08 292.30 o 3 4 2 4640.29 4570.07 125.46 o 4 4 2 422.04 551.01 53.86 o 5 4 2 254.29 241.07 68.12 o 6 4 2 2219.48 2290.57 223.23 o -6 5 2 11792.10 11878.55 410.83 o -5 5 2 4251.64 4214.65 166.58 o -4 5 2 16126.34 16165.73 375.67 o -3 5 2 3339.96 3079.86 106.34 o -2 5 2 3893.71 3804.19 160.91 o -1 5 2 1221.71 1213.89 52.21 o 0 5 2 9778.46 9888.15 302.72 o 1 5 2 3687.51 3865.58 110.33 o 2 5 2 37299.15 36661.84 793.11 o 3 5 2 13321.72 13583.19 346.28 o 4 5 2 25419.25 24998.92 674.30 o 5 5 2 7957.93 7724.34 256.01 o 6 5 2 1953.76 2099.39 163.68 o -6 6 2 658.54 947.83 129.62 o -5 6 2 186.87 284.14 70.89 o -4 6 2 3987.80 4084.98 144.90 o -3 6 2 184.05 206.71 50.01 o -2 6 2 30742.98 31376.94 682.71 o -1 6 2 141.70 286.31 67.94 o 0 6 2 23743.66 23618.83 523.85 o 1 6 2 3193.56 3326.71 103.84 o 2 6 2 329.36 383.71 39.33 o 3 6 2 4215.41 3986.71 138.38 o 4 6 2 4557.17 4352.70 166.91 o 5 6 2 2826.01 2897.35 314.64 o 6 6 2 4911.01 4869.88 392.66 o -6 7 2 456.97 372.76 155.95 o -5 7 2 42624.48 41768.34 1107.70 o -4 7 2 69.50 23.38 50.56 o -3 7 2 32753.20 30869.03 820.38 o -2 7 2 3095.88 3279.86 130.04 o -1 7 2 1452.03 1558.24 63.56 o 0 7 2 5020.46 5077.13 134.32 o 1 7 2 83819.21 86630.33 1996.86 o 2 7 2 2.25 11.82 34.58 o 3 7 2 99204.63 98238.06 2277.85 o 4 7 2 1915.55 2113.15 139.75 o 5 7 2 23682.46 22918.33 730.75 o 6 7 2 2012.17 1913.88 180.25 o -5 8 2 832.71 707.71 93.45 o -4 8 2 5922.75 5675.77 416.42 o -3 8 2 21958.32 20977.87 581.44 o -2 8 2 29496.35 30596.08 805.60 o -1 8 2 28042.17 28474.85 723.56 o 0 8 2 16540.17 16676.50 420.08 o 1 8 2 5539.72 5455.84 157.53 o 2 8 2 1024.01 1048.10 90.64 o 3 8 2 5685.37 5824.57 192.04 o 4 8 2 6505.22 5996.92 411.58 o 5 8 2 5765.01 5034.85 244.37 o -5 9 2 26.46 87.83 79.77 o -4 9 2 40373.54 37984.63 1149.57 o -3 9 2 2621.95 2546.27 142.75 o -2 9 2 5613.81 5507.62 255.05 o -1 9 2 1844.66 2042.93 137.91 o 0 9 2 37533.61 37438.92 897.87 o 1 9 2 557.76 584.79 59.06 o 2 9 2 86383.24 88402.12 2050.08 o 3 9 2 794.55 846.17 83.19 o 4 9 2 45080.80 42574.90 1532.53 o 5 9 2 2027.68 1957.55 378.46 o -5 10 2 762.15 882.46 157.30 o -4 10 2 4107.49 3876.36 224.59 o -3 10 2 29616.95 27962.85 1137.86 o -2 10 2 10466.90 10794.57 362.53 o -1 10 2 44115.12 43289.53 1421.12 o 0 10 2 5881.22 5823.50 227.84 o 1 10 2 22002.83 21524.28 583.07 o 2 10 2 190.64 292.77 73.22 o 3 10 2 116.41 176.63 80.45 o 4 10 2 2297.14 2342.17 209.04 o -4 11 2 1396.57 1285.85 152.47 o -3 11 2 15324.44 14633.20 553.70 o -2 11 2 2769.93 2399.71 216.78 o -1 11 2 785.88 1075.73 183.66 o 0 11 2 174.79 199.16 75.20 o 1 11 2 25236.25 23992.51 844.85 o 2 11 2 13.41 85.27 85.23 o 3 11 2 28030.05 28768.60 2422.63 o 4 11 2 594.78 686.16 184.27 o -3 12 2 2032.16 1970.07 218.94 o -2 12 2 23418.19 22718.68 990.24 o -1 12 2 5181.73 4058.70 292.87 o 0 12 2 16262.31 14445.71 691.96 o 1 12 2 2239.67 2094.01 232.81 o 2 12 2 1877.05 1897.94 217.71 o 3 12 2 274.36 345.94 203.35 o -2 13 2 913.95 701.72 174.54 o -1 13 2 112.18 -57.05 122.54 o 0 13 2 430.25 670.99 382.57 o 1 13 2 699.96 669.15 186.02 o 2 13 2 5555.59 4992.97 753.21 o 0 14 2 21987.65 19005.23 1159.22 o -7 1 3 746.90 837.48 90.82 o -6 1 3 20769.41 21474.98 630.39 o -5 1 3 3556.72 3706.66 136.77 o -4 1 3 30940.80 30687.85 666.79 o 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