#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/24/2232469.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_2232469_Fobs loop_ _publ_author_name 'Shahverdizadeh, Gholam Hossein' 'Ng, Seik Weng' 'Tiekink, Edward R. T.' 'Mirtamizdoust, Babak' _publ_section_title ; catena-Poly[[lead(II)-\m-(2-oxidobenzaldehyde isonicotinoylhydrazonato)] methanol monosolvate] ; _journal_coeditor_code SU2329 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1583 _journal_volume 67 _journal_year 2011 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 28.6702 _cell_length_b 28.6702 _cell_length_c 9.0146 _exptl_crystal_F_000 4032.00 _reflns_d_resolution_high 0.7966 _[local]_cod_data_source_file su2329Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1246.33 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 0 3 0 230733.48 155798.84 30802.63 o -2 4 0 1553335.88 1480501.50 10761.75 o -4 5 0 172220.92 176446.27 1412.27 o -1 5 0 171285.70 174426.59 1537.75 o -3 6 0 151867.64 150503.56 1055.14 o 0 6 0 509333.59 497331.22 2774.43 o -5 7 0 283714.44 288710.41 2057.48 o -2 7 0 26034.26 24995.77 447.01 o -7 8 0 317612.09 315807.00 1872.48 o -4 8 0 1045026.06 1029789.31 5549.48 o -1 8 0 17467.37 16301.12 348.15 o -6 9 0 34497.04 36457.53 528.41 o -3 9 0 161547.69 160904.02 1632.49 o 0 9 0 15317.15 17134.72 539.03 o -8 10 0 722196.94 721304.31 3622.22 o -5 10 0 109468.71 113052.89 1007.47 o -2 10 0 644314.06 632856.38 3625.79 o -10 11 0 13498.31 15733.60 388.82 o -7 11 0 251280.50 258022.13 2842.94 o -4 11 0 325.92 571.69 114.99 o -1 11 0 148845.03 142390.45 1376.25 o -9 12 0 349174.13 353101.81 2121.93 o -6 12 0 571829.38 576505.56 4062.55 o -3 12 0 4058.73 3774.65 199.68 o 0 12 0 399557.03 394002.59 2490.05 o -11 13 0 74599.42 79012.42 769.36 o -8 13 0 1405.04 2250.45 181.30 o -5 13 0 272396.41 276424.88 2274.49 o -2 13 0 17219.69 18977.49 495.01 o -13 14 0 133460.19 127805.09 1091.46 o -10 14 0 466246.72 458692.41 2683.71 o -7 14 0 57631.34 59346.36 1170.22 o -4 14 0 321661.41 319107.31 2421.21 o -1 14 0 85125.11 89694.48 1088.24 o -12 15 0 45189.77 36678.41 4347.91 o -9 15 0 225515.11 229344.89 2256.66 o -6 15 0 19360.87 19796.49 443.09 o -3 15 0 301043.44 303618.00 2461.42 o 0 15 0 71806.63 76675.96 1051.73 o -14 16 0 77759.23 73240.03 954.79 o -11 16 0 146438.69 147210.31 1549.17 o -8 16 0 161477.09 161338.47 1510.46 o -5 16 0 2955.02 4260.25 275.86 o -2 16 0 189398.67 192749.66 1933.63 o -16 17 0 53211.05 54284.98 891.94 o -13 17 0 60387.84 60080.35 822.09 o -10 17 0 51943.41 53160.59 1025.49 o -7 17 0 244925.58 246650.55 1980.18 o -4 17 0 198.86 793.91 153.72 o -1 17 0 104673.45 104403.77 1189.23 o -15 18 0 81361.03 81029.63 1026.01 o -12 18 0 81439.23 83611.46 1029.71 o -9 18 0 17736.88 17348.05 462.33 o -6 18 0 52426.07 51179.58 952.53 o -3 18 0 45994.98 40608.31 3971.12 o 0 18 0 5403.38 6026.97 381.77 o -17 19 0 28039.08 27239.87 602.72 o -14 19 0 117264.08 117216.96 1304.21 o -11 19 0 98022.48 96555.77 1083.63 o -8 19 0 72116.76 71970.02 980.75 o -5 19 0 196404.38 198747.88 1524.37 o -2 19 0 1873.74 2228.39 242.88 o -19 20 0 154793.64 158038.94 2334.68 o -16 20 0 2394.55 2218.70 300.59 o -13 20 0 73240.28 74251.23 1060.88 o -10 20 0 14941.17 15618.05 546.83 o -7 20 0 507.16 1021.69 217.96 o -4 20 0 5648.00 5943.30 353.56 o -1 20 0 87397.08 89259.97 1536.45 o -18 21 0 211659.20 210149.75 2234.03 o -15 21 0 74027.84 72053.34 1057.36 o -12 21 0 209671.61 212060.63 2052.36 o -9 21 0 77022.59 75420.46 1163.49 o -6 21 0 44676.30 44922.42 958.21 o -3 21 0 149993.75 148547.63 1984.09 o 0 21 0 140.69 798.47 255.44 o -20 22 0 122.91 157.65 204.95 o -17 22 0 60681.02 60590.88 1260.89 o -14 22 0 6660.03 7229.70 401.42 o -11 22 0 21670.05 23625.16 804.83 o -8 22 0 64.82 398.33 176.20 o -5 22 0 24253.95 24458.66 708.96 o -2 22 0 192.06 689.17 190.28 o -22 23 0 395090.56 392756.97 3793.58 o -19 23 0 20708.29 21868.92 750.79 o -16 23 0 225842.75 229238.73 3150.92 o -13 23 0 73225.09 74703.63 1128.78 o -10 23 0 228213.95 228305.38 2160.71 o -7 23 0 243209.45 247198.69 2693.09 o -4 23 0 38721.54 39337.98 834.41 o -1 23 0 143430.78 144365.25 2001.39 o -21 24 0 165334.55 164748.25 2607.98 o -18 24 0 2516.23 2669.15 494.47 o -15 24 0 22478.48 25344.92 1016.15 o -12 24 0 155.56 1344.37 238.86 o -9 24 0 541.16 826.97 195.00 o -6 24 0 363.31 984.76 286.38 o -3 24 0 174960.28 168125.94 2596.30 o 0 24 0 38618.82 38738.53 1106.63 o -23 25 0 37485.58 37780.06 1124.13 o -20 25 0 477210.97 474461.63 4726.69 o -17 25 0 24929.18 24654.70 811.85 o -14 25 0 203084.63 203577.30 2172.18 o -11 25 0 175919.70 174178.81 2386.70 o -8 25 0 124494.56 121720.59 1821.80 o -5 25 0 78534.84 78548.49 1354.96 o -2 25 0 918.75 670.82 257.99 o -25 26 0 55572.90 54932.02 1841.04 o -22 26 0 34830.21 35705.26 970.51 o -19 26 0 92527.60 91505.51 3008.88 o -16 26 0 13342.45 13709.59 676.85 o -13 26 0 1396.17 2704.59 440.47 o -10 26 0 21509.22 21790.23 778.73 o -7 26 0 52315.29 51966.59 1148.21 o -4 26 0 15447.83 16792.96 618.35 o -1 26 0 172273.41 164863.42 3289.48 o -24 27 0 306034.16 308103.94 4730.85 o -21 27 0 52296.30 52812.40 1260.20 o -18 27 0 311915.75 311654.03 3913.72 o -15 27 0 59730.92 58714.90 1294.27 o -12 27 0 212623.73 211652.61 3389.30 o -9 27 0 98079.63 97374.64 1825.42 o -6 27 0 39445.64 39975.88 981.24 o -3 27 0 54643.04 53833.82 1819.13 o 0 27 0 4025.83 4025.97 799.25 o -26 28 0 29072.14 27393.10 1352.23 o -23 28 0 87839.70 87528.75 2756.21 o -20 28 0 30955.25 32948.11 1862.86 o -17 28 0 29071.06 28924.74 927.44 o -14 28 0 42608.51 42707.27 1108.26 o -11 28 0 4024.33 4458.34 503.02 o -8 28 0 44804.29 45302.11 1112.03 o -5 28 0 75574.27 75530.13 1495.26 o -2 28 0 43957.95 42320.20 1668.09 o -28 29 0 215926.28 212584.06 4032.69 o -25 29 0 11582.06 10842.17 1052.06 o -22 29 0 336537.31 337118.38 5890.49 o -19 29 0 61568.94 63400.63 1920.67 o -16 29 0 212033.02 216296.63 3001.74 o -13 29 0 40586.04 43284.25 1276.23 o -10 29 0 85024.49 86410.09 1689.08 o -7 29 0 47122.02 48528.78 1223.57 o -4 29 0 7687.55 8140.66 689.68 o -1 29 0 22809.46 23488.76 1316.23 o -27 30 0 36991.77 35081.00 1851.74 o -24 30 0 26194.67 28946.19 1661.50 o -21 30 0 22468.06 23345.13 1470.69 o -18 30 0 32642.05 31097.01 1104.30 o -15 30 0 9642.27 10979.10 694.49 o -12 30 0 43558.43 42559.43 1390.59 o -9 30 0 21241.46 22675.49 1051.66 o -6 30 0 83222.80 82138.45 2205.03 o -3 30 0 77225.45 76306.53 1992.52 o 0 30 0 31546.06 32221.03 1573.59 o -29 31 0 5843.83 5713.97 880.48 o -26 31 0 234963.52 244468.88 7787.21 o -23 31 0 18481.05 20398.83 2008.35 o -20 31 0 261202.52 263249.81 3792.00 o -17 31 0 46004.46 49263.71 1839.14 o -14 31 0 227099.75 232001.88 3241.99 o -11 31 0 24999.58 26448.90 1130.79 o -8 31 0 74788.72 76782.69 2099.16 o -5 31 0 8290.95 8893.61 740.29 o -2 31 0 1547.47 1559.25 457.49 o -28 32 0 28922.38 30276.25 1790.05 o -25 32 0 62099.32 60464.63 2463.10 o -22 32 0 14988.92 16744.44 1989.55 o -19 32 0 14989.65 15071.08 871.91 o -16 32 0 49511.61 51830.48 1503.73 o -13 32 0 44.27 525.08 388.88 o -10 32 0 47176.28 49540.18 1579.94 o -7 32 0 24767.06 25182.51 1167.99 o -4 32 0 74542.20 72442.48 2003.54 o -27 33 0 7548.32 7708.84 974.28 o -24 33 0 243556.77 250002.64 5620.78 o -21 33 0 22371.60 23178.46 1093.54 o -18 33 0 255056.63 256660.17 3885.65 o -15 33 0 23075.07 26382.07 1089.00 o -12 33 0 80965.33 82552.33 2226.36 o -9 33 0 9527.82 10933.07 1129.32 o -6 33 0 10952.64 11420.14 1262.36 o -26 34 0 24372.48 25257.79 1672.33 o -23 34 0 19904.89 20779.36 1497.27 o -20 34 0 36323.13 37468.18 1403.67 o -17 34 0 21981.24 24084.98 1050.59 o -14 34 0 35395.74 36292.66 1286.73 o -11 34 0 941.69 995.11 485.90 o -8 34 0 44631.51 43399.86 1816.39 o -22 35 0 238461.08 238998.70 6622.21 o -19 35 0 16628.29 18832.35 1439.26 o -16 35 0 214436.63 220488.70 3333.40 o -13 35 0 219.27 468.32 405.39 o -1 1 1 30122.64 31541.03 497.20 o -3 2 1 99618.77 102298.88 903.87 o 0 2 1 3253.88 4441.93 241.16 o -5 3 1 5895.72 7264.15 139.31 o -2 3 1 62657.99 67607.34 803.47 o 1 3 1 294909.78 296270.63 1963.72 o -7 4 1 52887.33 53180.83 525.53 o -4 4 1 50358.09 52207.01 619.27 o -1 4 1 18769.32 20318.12 308.29 o 2 4 1 11052.11 12310.33 269.58 o -9 5 1 18728.57 20485.11 355.45 o -6 5 1 171405.61 176512.44 1519.20 o -3 5 1 181253.16 190280.02 1636.23 o 0 5 1 6963.37 7332.33 210.52 o 3 5 1 278832.00 276098.75 1977.13 o -11 6 1 311247.00 308610.47 2047.74 o -8 6 1 44365.13 45009.58 512.72 o -5 6 1 1023813.81 1036463.81 5581.06 o -2 6 1 24354.59 24781.92 316.52 o 1 6 1 414.62 984.77 205.61 o 4 6 1 14653.09 15167.25 290.13 o -13 7 1 65809.74 70113.29 931.85 o -10 7 1 255732.48 255871.61 1744.93 o -7 7 1 975969.88 989911.94 5498.98 o -4 7 1 38090.61 40244.20 432.66 o -1 7 1 158649.59 155000.13 1192.51 o 2 7 1 98391.35 100373.60 935.57 o 5 7 1 232567.47 228156.48 1662.61 o -15 8 1 738458.69 742089.81 4347.11 o -12 8 1 10610.39 11746.50 339.53 o -9 8 1 710785.00 717025.94 4012.20 o -6 8 1 144519.20 156738.88 1175.64 o -3 8 1 22633.55 22968.70 352.43 o 0 8 1 42849.33 40818.70 538.29 o 3 8 1 431.49 840.78 109.53 o 6 8 1 1217.66 1370.41 134.55 o -17 9 1 15372.46 15787.17 447.07 o -14 9 1 151014.67 148337.38 1440.08 o -11 9 1 194398.31 197720.92 1509.55 o -8 9 1 193747.97 202226.73 1619.03 o -5 9 1 186402.53 183572.89 1449.05 o -2 9 1 71582.53 72970.63 754.87 o 1 9 1 507198.88 500387.34 3095.34 o 4 9 1 409539.78 412411.41 2585.98 o 7 9 1 373069.50 368645.41 2353.67 o -19 10 1 526846.06 522990.63 3494.14 o -16 10 1 29356.45 30095.35 581.32 o -13 10 1 638162.69 637642.19 5241.67 o -10 10 1 29413.87 33203.72 531.02 o -7 10 1 369368.38 371636.56 2348.90 o -4 10 1 37578.58 38730.29 524.67 o -1 10 1 1629.91 2294.95 143.47 o 2 10 1 10603.99 10536.04 292.24 o 5 10 1 594.42 1415.32 155.40 o 8 10 1 7859.09 9437.21 330.18 o -21 11 1 24047.30 25066.88 599.13 o -18 11 1 120395.46 121899.63 1684.37 o -15 11 1 61561.38 65055.36 893.44 o -12 11 1 153031.03 161125.56 1329.94 o -9 11 1 589316.56 596216.63 4034.78 o -6 11 1 100782.82 106670.15 898.11 o -3 11 1 679232.31 682603.50 4091.67 o 0 11 1 244792.42 250751.66 1638.92 o 3 11 1 697374.50 695812.31 3796.56 o 6 11 1 411493.03 406355.78 3275.85 o 9 11 1 196845.73 194149.50 1619.13 o -23 12 1 199941.13 199481.75 2448.52 o -20 12 1 23932.79 22688.56 658.25 o -17 12 1 528979.88 524083.31 3895.14 o -14 12 1 22130.16 22674.02 497.88 o -11 12 1 396148.41 393392.59 2551.03 o -8 12 1 70896.91 77407.99 940.61 o -5 12 1 149064.73 141252.73 1252.92 o -2 12 1 75058.35 76032.88 844.69 o 1 12 1 55195.21 56244.95 921.79 o 4 12 1 1177.68 1450.72 275.57 o 7 12 1 4741.71 6078.25 380.91 o 10 12 1 3596.56 4157.74 361.52 o -25 13 1 3578.81 3577.42 317.65 o -22 13 1 118569.00 118622.82 1348.66 o -19 13 1 47966.49 39895.99 3995.99 o -16 13 1 72504.03 71144.98 1171.22 o -13 13 1 63857.10 59974.35 850.65 o -10 13 1 16724.42 17044.77 504.95 o -7 13 1 812621.06 828083.88 4577.31 o -4 13 1 134640.03 134533.86 1299.17 o -1 13 1 814119.88 804869.00 4754.29 o 2 13 1 368623.22 372463.69 2653.92 o 5 13 1 465521.75 424939.34 23385.90 o 8 13 1 204961.69 201094.41 1959.12 o 11 13 1 136976.41 139295.41 1616.22 o -27 14 1 231368.16 236446.92 3336.69 o -24 14 1 62201.33 62634.99 1160.54 o -21 14 1 369999.44 371935.66 3098.22 o -18 14 1 72189.79 71801.84 1007.43 o -15 14 1 405033.56 390281.66 3609.34 o -12 14 1 183.11 201.94 134.02 o -9 14 1 180412.14 171158.17 1341.35 o -6 14 1 15491.88 16479.56 472.77 o -3 14 1 99366.41 101726.79 1090.61 o 0 14 1 25533.12 23474.74 473.46 o 3 14 1 22912.69 23969.76 561.01 o 6 14 1 5629.64 6651.67 330.43 o 9 14 1 8543.99 8567.80 398.46 o 12 14 1 39134.63 39058.14 973.17 o -29 15 1 6321.04 6013.17 497.24 o -26 15 1 20371.43 21580.97 754.29 o -23 15 1 2745.14 2651.96 243.06 o -20 15 1 98036.37 98980.00 1808.57 o -17 15 1 121720.21 121245.79 1284.95 o -14 15 1 700.58 564.41 140.58 o -11 15 1 602939.06 624090.06 4151.78 o -8 15 1 34586.68 34715.82 594.52 o -5 15 1 908005.69 889421.88 3139.41 o -2 15 1 118373.57 114950.73 1901.70 o 1 15 1 713248.19 707103.56 2927.11 o 4 15 1 322895.81 320337.94 2480.86 o 7 15 1 199839.94 199849.14 2009.99 o 10 15 1 61707.33 60508.45 1078.63 o 13 15 1 31896.62 33088.16 904.72 o -31 16 1 95725.16 97447.77 2026.59 o -28 16 1 115388.41 113410.56 1633.35 o -25 16 1 366705.25 363159.22 3308.18 o -22 16 1 141787.67 143795.31 1635.34 o -19 16 1 437577.31 431746.97 4319.10 o -16 16 1 12217.36 11048.31 417.75 o -13 16 1 423875.06 431916.88 3748.33 o -10 16 1 847.90 939.43 123.63 o -7 16 1 277193.00 271306.91 1965.35 o -4 16 1 99651.95 101249.35 1444.23 o -1 16 1 88682.53 92660.46 1217.80 o 2 16 1 8471.42 8349.40 350.70 o 5 16 1 16489.65 16932.68 500.18 o 8 16 1 419.46 934.02 204.59 o 11 16 1 7438.82 7453.51 445.96 o 14 16 1 74463.36 75367.13 1522.23 o -33 17 1 10998.08 10587.11 728.44 o -30 17 1 3046.10 3043.52 457.20 o -27 17 1 1104.55 1003.27 233.40 o -24 17 1 6254.36 6191.52 347.07 o -21 17 1 29565.10 30500.05 689.01 o -18 17 1 5903.29 6555.80 293.78 o -15 17 1 126879.63 127020.65 1559.85 o -12 17 1 1112.73 1472.28 349.17 o -9 17 1 629974.81 628027.38 3853.17 o -6 17 1 48831.86 47663.68 823.89 o -3 17 1 782650.69 767985.88 5707.94 o 0 17 1 138567.36 136226.03 1915.56 o 3 17 1 417569.69 418564.38 2908.98 o 6 17 1 131067.79 133081.86 2193.21 o 9 17 1 107209.14 109169.42 1791.57 o 12 17 1 113538.62 114003.66 1848.39 o 15 17 1 7117.29 7250.10 604.99 o -35 18 1 34863.92 34896.99 1419.81 o -32 18 1 129840.73 128679.67 2534.27 o -29 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