#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/12/2221204.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_2221204_Fobs loop_ _publ_author_name 'Mohammadnezhad Sh., Gholamhossein' 'Amini, Mostafa M.' 'Ng, Seik Weng' _publ_section_title ; Bis(\m-5-chloroquinolin-8-olato)-\k^3^N,O:O;\k^3^O:N,O-bis[(acetato-\k^2^O,O')lead(II)] ; _journal_coeditor_code TK2365 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m261 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.569 _cell_angle_gamma 90.000 _cell_length_a 5.3049 _cell_length_b 11.8200 _cell_length_c 17.4928 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.8412 _[local]_cod_data_source_file tk2365Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 386.36 _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 3394.55 3186.42 240.53 o 4 0 0 36411.84 31521.26 3340.96 o 6 0 0 3329.33 3326.82 398.97 o 1 1 0 15541.88 15925.07 587.02 o 2 1 0 15631.56 14270.68 510.34 o 3 1 0 27260.70 24144.15 1005.85 o 4 1 0 2332.32 1970.07 82.21 o 5 1 0 4361.05 3639.81 235.03 o 6 1 0 2933.22 2523.19 202.13 o 0 2 0 9297.94 8998.29 762.11 o 1 2 0 21408.08 22265.15 762.44 o 2 2 0 443.05 508.90 63.31 o 3 2 0 7233.78 6484.88 319.74 o 4 2 0 2216.29 1972.98 156.60 o 5 2 0 18985.71 15243.11 761.41 o 6 2 0 2344.86 2072.71 187.98 o 1 3 0 6970.10 6652.11 256.34 o 2 3 0 60387.87 63975.28 2173.39 o 3 3 0 1446.33 1381.75 96.47 o 4 3 0 1537.60 1325.41 88.72 o 5 3 0 491.90 486.36 115.29 o 6 3 0 5928.64 5478.55 297.89 o 0 4 0 45747.74 44729.35 3729.97 o 1 4 0 29885.99 32276.39 1034.76 o 2 4 0 1165.11 1187.49 66.39 o 3 4 0 5743.38 5716.92 225.32 o 4 4 0 14979.15 14792.80 469.83 o 5 4 0 2754.20 2259.06 278.81 o 6 4 0 1231.20 929.82 179.06 o 1 5 0 24943.78 26947.89 975.06 o 2 5 0 621.81 633.90 57.34 o 3 5 0 28171.14 27884.82 889.66 o 4 5 0 551.98 483.19 67.90 o 5 5 0 2138.34 1567.14 158.29 o 0 6 0 24286.97 24301.64 1251.44 o 1 6 0 16480.33 15372.20 613.60 o 2 6 0 2601.40 2697.09 116.39 o 3 6 0 5645.92 5556.42 274.99 o 4 6 0 13340.47 11578.59 422.51 o 5 6 0 2847.22 2331.36 367.53 o 1 7 0 2500.06 2209.71 137.63 o 2 7 0 37401.82 37685.09 1494.13 o 3 7 0 1072.36 1147.83 78.89 o 4 7 0 661.71 575.95 78.64 o 5 7 0 21.21 -7.40 260.26 o 0 8 0 296.17 384.29 100.35 o 1 8 0 14243.04 13801.81 629.04 o 2 8 0 264.64 162.48 120.62 o 3 8 0 5789.61 5353.95 311.50 o 4 8 0 732.39 734.48 168.83 o 5 8 0 6791.45 5741.17 381.01 o 1 9 0 9843.95 9436.02 347.41 o 2 9 0 3471.02 3110.82 172.83 o 3 9 0 12722.99 11755.02 559.86 o 4 9 0 1042.38 1022.17 117.56 o 0 10 0 33226.26 33479.85 1525.66 o 1 10 0 861.81 848.34 96.37 o 2 10 0 250.80 292.78 127.21 o 3 10 0 447.94 265.54 97.52 o 4 10 0 13886.13 12268.62 942.33 o 1 11 0 6424.30 6617.72 306.45 o 2 11 0 6824.23 6356.82 290.05 o 3 11 0 4129.71 3941.89 246.43 o 0 12 0 69.50 -176.97 127.33 o 1 12 0 10827.94 10418.68 441.96 o 2 12 0 1.04 -48.90 87.06 o 3 12 0 1811.35 1692.79 138.44 o 1 13 0 3047.26 2579.34 180.63 o 2 13 0 9970.83 9302.26 471.51 o 0 14 0 10373.41 10316.45 814.74 o -5 0 1 1602.75 1546.60 206.46 o -3 0 1 72699.73 60325.60 2558.87 o -1 0 1 12287.75 12820.24 1188.14 o 1 0 1 68343.43 69671.95 5041.47 o 3 0 1 11188.55 11250.82 843.68 o 5 0 1 6218.81 5707.90 658.86 o -6 1 1 6794.85 6700.92 389.93 o -5 1 1 3954.24 3504.85 226.78 o -4 1 1 11684.07 10560.39 374.34 o -3 1 1 335.99 278.25 36.93 o -2 1 1 16424.67 13987.13 781.49 o -1 1 1 19293.77 17649.21 809.83 o 0 1 1 53552.95 52810.50 1718.84 o 1 1 1 1570.21 2033.44 152.23 o 2 1 1 2628.54 2200.78 177.32 o 3 1 1 24096.54 18762.05 981.11 o 4 1 1 18320.05 15437.25 673.75 o 5 1 1 6618.79 5607.56 401.25 o 6 1 1 8.37 -31.28 119.66 o -6 2 1 2711.48 2563.55 179.62 o -5 2 1 2.91 -48.52 102.24 o -4 2 1 12304.22 10832.51 484.61 o -3 2 1 724.64 619.70 46.65 o -2 2 1 25127.41 22969.41 785.57 o -1 2 1 8627.87 9287.68 324.57 o 0 2 1 4470.86 4253.55 163.02 o 1 2 1 138.09 174.16 50.17 o 2 2 1 56203.62 61356.30 2243.75 o 3 2 1 1597.12 1399.84 82.57 o 4 2 1 3280.99 2654.12 134.24 o 5 2 1 506.85 485.28 112.27 o 6 2 1 13107.83 11498.19 607.73 o -6 3 1 1434.21 1321.15 178.10 o -5 3 1 19493.75 16520.13 733.47 o -4 3 1 1865.10 1806.06 85.42 o -3 3 1 9.14 -9.98 35.47 o -2 3 1 4357.29 4360.93 170.85 o -1 3 1 110588.71 120228.27 4801.04 o 0 3 1 2146.08 2000.24 110.34 o 1 3 1 4243.13 4523.25 193.69 o 2 3 1 1899.18 2128.78 93.48 o 3 3 1 25819.37 26142.11 972.74 o 4 3 1 251.87 153.46 45.63 o 5 3 1 7522.40 6245.59 354.39 o 6 3 1 21.56 87.32 128.86 o -6 4 1 2833.50 2265.22 290.94 o -5 4 1 5.00 -5.39 93.36 o -4 4 1 6867.09 6241.81 206.03 o -3 4 1 20031.59 19470.65 631.71 o -2 4 1 8830.33 7954.08 286.86 o -1 4 1 272.25 417.04 40.16 o 0 4 1 17593.72 17368.83 764.24 o 1 4 1 32527.03 34741.65 1246.60 o 2 4 1 12202.46 13421.71 517.73 o 3 4 1 5839.09 5380.02 220.55 o 4 4 1 996.94 957.00 80.36 o 5 4 1 9325.72 8603.63 465.54 o -5 5 1 40.61 -90.16 171.21 o -4 5 1 10867.36 10367.89 358.95 o -3 5 1 2.90 20.94 44.45 o -2 5 1 4306.26 3876.03 154.75 o -1 5 1 995.34 1204.08 111.37 o 0 5 1 50001.09 50466.64 1972.89 o 1 5 1 21.72 50.43 51.88 o 2 5 1 6455.65 6963.80 240.47 o 3 5 1 101.51 115.58 46.72 o 4 5 1 36879.46 33565.68 1184.00 o 5 5 1 10.25 -73.25 102.32 o -5 6 1 145.07 135.41 136.88 o -4 6 1 6114.74 5633.13 242.69 o -3 6 1 15022.75 14056.47 495.53 o -2 6 1 16000.71 15573.36 504.65 o -1 6 1 6391.13 6225.69 265.40 o 0 6 1 10872.83 10559.48 484.16 o 1 6 1 14989.55 14379.16 645.90 o 2 6 1 8849.10 8735.39 365.14 o 3 6 1 5640.32 5011.12 212.71 o 4 6 1 588.93 526.75 61.46 o 5 6 1 5519.82 4606.02 337.67 o -5 7 1 15600.31 12858.40 985.49 o -4 7 1 507.80 378.25 83.43 o -3 7 1 14.73 -26.67 53.16 o -2 7 1 3017.60 3048.77 137.92 o -1 7 1 34572.48 32881.50 1286.34 o 0 7 1 1605.26 1754.66 97.45 o 1 7 1 1545.90 1717.12 160.41 o 2 7 1 109.66 108.85 62.68 o 3 7 1 16674.27 15556.62 637.15 o 4 7 1 429.80 389.79 76.15 o 5 7 1 2472.32 2143.33 285.99 o -5 8 1 533.82 456.58 157.18 o -4 8 1 5256.75 5000.37 439.76 o -3 8 1 805.60 910.12 139.68 o -2 8 1 11535.45 11229.66 422.87 o -1 8 1 31.70 13.88 74.02 o 0 8 1 13290.78 14043.88 584.32 o 1 8 1 3984.14 3599.81 163.50 o 2 8 1 22182.84 20970.82 770.99 o 3 8 1 1454.04 1478.72 205.63 o 4 8 1 967.61 1027.75 102.75 o 5 8 1 2430.11 1943.57 335.78 o -4 9 1 5132.63 4541.94 293.58 o -3 9 1 119.69 191.07 118.72 o -2 9 1 6912.10 6106.45 324.39 o -1 9 1 3851.30 3478.93 236.73 o 0 9 1 14347.77 14732.55 494.89 o 1 9 1 3171.81 3137.35 152.99 o 2 9 1 2199.26 2158.98 125.51 o 3 9 1 6335.59 5889.84 313.39 o 4 9 1 10444.16 8835.82 403.37 o -4 10 1 38.37 81.30 93.77 o -3 10 1 19710.06 18000.66 834.40 o -2 10 1 487.91 657.60 114.36 o -1 10 1 998.38 996.19 107.57 o 0 10 1 150.33 166.35 80.12 o 1 10 1 26394.02 24801.06 859.19 o 2 10 1 45.24 -19.11 77.87 o 3 10 1 1891.70 1765.66 157.31 o 4 10 1 0.71 -103.01 86.20 o -3 11 1 68.32 -113.55 99.28 o -2 11 1 6405.15 5655.04 320.26 o -1 11 1 6633.91 6493.84 300.38 o 0 11 1 5082.98 4938.21 211.97 o 1 11 1 1602.12 1572.29 119.27 o 2 11 1 2428.50 2418.18 180.71 o 3 11 1 7711.40 7353.68 320.33 o -3 12 1 76.74 166.58 107.56 o -2 12 1 10509.12 10226.97 428.16 o -1 12 1 21.24 -139.41 116.34 o 0 12 1 2049.52 2012.68 164.19 o 1 12 1 316.83 344.43 109.27 o 2 12 1 15017.84 13528.71 544.68 o 3 12 1 8.22 -61.80 93.83 o -2 13 1 1521.77 1292.24 138.33 o -1 13 1 10979.04 10880.04 463.86 o 0 13 1 1315.31 1341.57 185.83 o 1 13 1 2144.16 1750.02 199.04 o 2 13 1 450.01 239.95 108.89 o 0 14 1 1280.67 1267.01 194.06 o -6 0 2 13914.53 12569.48 929.66 o -4 0 2 2778.23 2295.87 154.58 o -2 0 2 45734.25 42653.24 2750.20 o 0 0 2 13312.91 14421.74 1121.01 o 2 0 2 12216.25 14369.35 1540.13 o 4 0 2 20677.96 17032.22 1201.63 o 6 0 2 4639.77 3946.20 609.20 o -6 1 2 743.03 726.24 124.73 o -5 1 2 5409.79 4806.37 196.44 o -4 1 2 6563.04 5934.65 215.13 o -3 1 2 21045.96 17909.63 673.19 o -2 1 2 13597.63 11402.52 755.72 o -1 1 2 688.39 639.65 38.81 o 0 1 2 22734.14 25100.32 1037.27 o 1 1 2 43849.57 42920.12 3780.67 o 2 1 2 17279.01 17519.53 732.15 o 3 1 2 298.64 355.04 38.84 o 4 1 2 10478.18 7642.92 447.45 o 5 1 2 6038.57 5018.26 298.03 o 6 1 2 2187.08 1850.43 203.74 o -6 2 2 104.75 81.49 109.77 o -5 2 2 10247.71 9244.62 311.56 o -4 2 2 354.01 420.58 50.83 o -3 2 2 6817.44 6553.59 311.04 o -2 2 2 7378.88 6803.58 339.32 o -1 2 2 149273.94 144937.91 5933.39 o 0 2 2 92.38 134.83 19.20 o 1 2 2 52.24 85.33 39.45 o 2 2 2 5777.80 7138.42 467.95 o 3 2 2 50295.74 50073.81 2072.73 o 4 2 2 1199.90 1104.32 75.22 o 5 2 2 971.55 943.89 130.46 o 6 2 2 479.00 573.05 138.42 o -6 3 2 579.13 472.98 192.29 o -5 3 2 3043.37 2882.19 126.14 o -4 3 2 28330.76 26451.68 811.65 o -3 3 2 3924.76 3370.57 124.65 o -2 3 2 15616.04 15003.74 563.27 o -1 3 2 18501.80 19476.22 804.77 o 0 3 2 22101.48 22579.75 853.02 o 1 3 2 1282.46 1407.79 80.55 o 2 3 2 23254.68 27722.50 1009.20 o 3 3 2 439.04 501.50 78.29 o 4 3 2 5235.34 4613.40 210.81 o 5 3 2 1273.00 995.64 176.98 o 6 3 2 7648.82 6975.15 400.88 o -6 4 2 8268.61 7238.16 588.71 o -5 4 2 5522.35 5212.36 208.47 o -4 4 2 736.56 775.08 64.31 o -3 4 2 5252.22 4800.00 184.87 o -2 4 2 24283.19 23036.02 797.97 o -1 4 2 22236.01 22684.41 937.28 o 0 4 2 12787.06 13227.84 675.55 o 1 4 2 907.22 1096.04 65.52 o 2 4 2 27214.22 32281.44 1263.95 o 3 4 2 11399.49 12002.96 511.73 o 4 4 2 10182.70 9106.63 372.54 o 5 4 2 1054.50 863.99 154.43 o -5 5 2 1806.31 1650.51 104.11 o -4 5 2 10.52 30.68 48.42 o -3 5 2 32138.12 29767.95 1026.55 o -2 5 2 55.63 82.21 47.85 o -1 5 2 2823.58 2819.49 148.04 o 0 5 2 184.45 223.89 47.16 o 1 5 2 87545.23 91904.02 3094.96 o 2 5 2 51.83 0.32 51.61 o 3 5 2 148.15 137.85 46.65 o 4 5 2 1588.91 1682.64 110.75 o 5 5 2 19926.95 17451.28 876.22 o -5 6 2 4751.28 4467.15 253.59 o -4 6 2 957.72 847.43 81.50 o -3 6 2 3676.65 3339.06 183.87 o -2 6 2 23510.03 24008.84 902.76 o -1 6 2 16059.93 15811.37 550.37 o 0 6 2 11670.59 11826.36 475.52 o 1 6 2 88.70 112.78 46.98 o 2 6 2 16490.84 16918.92 574.47 o 3 6 2 4958.21 4673.46 192.19 o 4 6 2 5567.20 5126.39 212.83 o 5 6 2 228.24 26.75 147.46 o -5 7 2 931.37 982.74 90.95 o -4 7 2 19059.39 17799.82 767.35 o -3 7 2 378.08 468.25 72.61 o -2 7 2 1163.38 1108.35 96.42 o -1 7 2 374.26 459.74 92.00 o 0 7 2 29565.76 28377.60 1018.91 o 1 7 2 181.22 134.79 57.80 o 2 7 2 13065.55 13022.30 539.25 o 3 7 2 112.00 133.73 69.43 o 4 7 2 5042.13 4487.51 191.99 o 5 7 2 454.21 562.25 209.43 o -5 8 2 7239.06 7097.43 433.36 o -4 8 2 212.61 140.13 72.97 o -3 8 2 3301.02 3146.93 273.16 o -2 8 2 4891.75 4538.90 213.34 o -1 8 2 27198.44 25515.81 1110.68 o 0 8 2 3385.66 3537.56 283.89 o 1 8 2 739.71 722.71 78.37 o 2 8 2 6987.95 6613.57 271.86 o 3 8 2 24145.95 23359.52 857.53 o 4 8 2 1082.36 785.56 96.29 o 5 8 2 356.37 344.79 213.80 o -4 9 2 2399.10 2498.27 151.70 o -3 9 2 15862.30 14382.30 677.88 o -2 9 2 3091.16 2844.33 191.94 o -1 9 2 1570.35 1532.20 121.72 o 0 9 2 9376.91 9242.09 350.30 o 1 9 2 23230.64 22611.43 777.16 o 2 9 2 3240.65 3028.51 151.93 o 3 9 2 41.12 -122.26 81.50 o 4 9 2 3692.07 3356.53 197.41 o -4 10 2 507.00 432.59 103.64 o -3 10 2 48.19 47.45 93.78 o -2 10 2 21897.37 21332.53 987.38 o -1 10 2 27.09 -76.14 97.50 o 0 10 2 8778.94 8616.73 312.04 o 1 10 2 4.64 103.24 79.01 o 2 10 2 9795.43 9522.46 382.82 o 3 10 2 9.44 -69.25 74.65 o 4 10 2 8543.30 7293.97 349.89 o -3 11 2 3983.44 3955.99 249.96 o -2 11 2 3341.13 3450.65 274.36 o -1 11 2 3525.60 3533.89 207.38 o 0 11 2 10798.04 11114.75 431.21 o 1 11 2 9362.13 8862.78 340.65 o 2 11 2 5626.13 5372.04 258.45 o 3 11 2 16.66 21.32 88.11 o -3 12 2 1196.17 1291.39 151.02 o -2 12 2 779.50 937.70 140.19 o -1 12 2 16271.13 15696.95 625.53 o 0 12 2 19.08 21.62 104.92 o 1 12 2 141.85 211.60 107.45 o 2 12 2 955.29 879.13 121.33 o 3 12 2 13742.30 11754.12 516.59 o -2 13 2 3840.65 3847.48 217.04 o -1 13 2 521.43 451.82 120.46 o 0 13 2 8498.04 8463.51 402.06 o 1 13 2 1023.86 783.53 166.80 o 2 13 2 4769.70 4365.27 235.96 o -5 0 3 12515.54 11445.19 584.23 o -3 0 3 20180.20 18521.39 782.54 o -1 0 3 6779.90 6974.89 426.11 o 1 0 3 52490.38 74215.81 9585.64 o 3 0 3 5101.80 5213.97 540.81 o 5 0 3 25901.76 23761.18 2946.75 o -6 1 3 6135.77 5706.46 341.60 o -5 1 3 2816.57 2677.16 106.79 o -4 1 3 1796.74 1619.85 80.34 o -3 1 3 13200.73 11920.17 448.51 o -2 1 3 28209.90 26759.69 1116.38 o -1 1 3 20076.71 19646.70 1119.58 o 0 1 3 8.26 1.88 16.78 o 1 1 3 24085.39 25564.11 1075.76 o 2 1 3 49934.17 56096.75 2702.65 o 3 1 3 7838.37 8210.15 449.79 o 4 1 3 2933.46 2750.32 187.68 o 5 1 3 778.27 844.88 130.72 o 6 1 3 6557.39 6153.68 393.91 o -6 2 3 201.49 465.63 133.33 o -5 2 3 1378.73 1205.52 77.93 o -4 2 3 25732.14 24332.93 791.08 o -3 2 3 1623.47 1565.70 94.92 o -2 2 3 790.03 751.16 55.92 o -1 2 3 21082.77 20307.71 843.62 o 0 2 3 66017.16 66953.46 2361.76 o 1 2 3 698.86 901.63 92.51 o 2 2 3 1115.72 1730.49 131.50 o 3 2 3 1170.92 1187.70 75.95 o 4 2 3 15933.78 14455.77 877.12 o 5 2 3 561.77 533.86 124.95 o 6 2 3 2351.24 1943.19 196.48 o -6 3 3 1181.76 1074.36 224.94 o -5 3 3 3102.93 3236.45 147.16 o -4 3 3 637.34 632.01 60.12 o -3 3 3 13975.08 13059.90 430.68 o -2 3 3 3267.67 3511.50 177.39 o -1 3 3 11887.55 11820.61 497.62 o 0 3 3 304.29 344.00 58.17 o 1 3 3 13702.29 14189.38 820.66 o 2 3 3 6099.11 7306.69 421.28 o 3 3 3 26446.09 30244.95 1338.82 o 4 3 3 2428.32 2357.01 185.86 o 5 3 3 2577.97 2265.46 186.64 o 6 3 3 2460.53 2134.83 237.04 o -6 4 3 820.39 629.93 454.20 o -5 4 3 9315.88 9067.81 384.13 o -4 4 3 4955.75 4854.81 186.58 o -3 4 3 7514.37 6994.69 325.67 o -2 4 3 7317.73 7543.40 319.98 o -1 4 3 25038.15 24823.16 1026.82 o 0 4 3 7333.29 7669.21 277.06 o 1 4 3 32285.73 36368.02 1103.00 o 2 4 3 4774.98 5470.92 225.28 o 3 4 3 10301.49 11530.97 493.40 o 4 4 3 4194.74 3684.75 241.22 o 5 4 3 9796.33 8482.73 462.86 o -5 5 3 51.90 31.46 68.65 o -4 5 3 526.63 538.90 70.01 o -3 5 3 114.33 159.18 55.29 o -2 5 3 73663.86 71480.73 2956.41 o -1 5 3 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