#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:50:49 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181106 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/86/2218649.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_2218649_Fobs loop_ _publ_author_name 'Eltayeb, Naser Eltaher' 'Teoh, Siang Guan' 'Chantrapromma, Suchada' 'Fun, Hoong-Kun' 'Adnan, Rohana' _publ_section_title ; An octanuclear zinc(II) complex with 6,6'-dihydroxy-2,2'-[1,2-phenylenebis(nitrilomethylidyne)]diphenol ; _journal_coeditor_code CI2611 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m912 _journal_page_last m913 _journal_volume 64 _journal_year 2008 _space_group_IT_number 86 _symmetry_space_group_name_Hall '-P 4bc' _symmetry_space_group_name_H-M 'P 42/n :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 18.1324 _cell_length_b 18.1324 _cell_length_c 13.3813 _exptl_crystal_F_000 2360.00 _reflns_d_resolution_high 0.7330 _cod_data_source_file ci2611Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' taher52m in P4(2)/n (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 385.01 _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' '-y, x+1/2, z+1/2' 'y+1/2, -x, z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y, -x-1/2, -z-1/2' '-y-1/2, x, -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 2 0 8037.72 10770.35 386.33 o -1 3 0 14773.26 13551.06 338.47 o 1 3 0 12830.41 14741.15 361.78 o 3 3 0 43093.39 36561.19 895.49 o -2 4 0 103956.70 122060.14 2268.13 o 0 4 0 245.11 -68.00 54.39 o 2 4 0 3432.55 5546.80 182.78 o 4 4 0 20238.73 16691.55 374.04 o -3 5 0 32769.00 37890.62 953.32 o -1 5 0 54436.98 53914.03 1240.20 o 1 5 0 4189.94 5725.11 168.66 o 3 5 0 4029.60 3928.97 126.17 o 5 5 0 29450.84 28622.29 534.07 o -4 6 0 16440.97 14051.32 435.65 o -2 6 0 93045.30 100750.09 1903.87 o 0 6 0 1790.27 2747.08 120.86 o 2 6 0 23063.50 23544.77 442.60 o 4 6 0 107195.34 109513.88 1821.26 o 6 6 0 4941.99 4841.72 222.38 o -5 7 0 13041.96 12578.30 337.86 o -3 7 0 22688.30 23856.06 527.54 o -1 7 0 40652.28 37809.09 773.99 o 1 7 0 13637.69 12461.40 270.62 o 3 7 0 5390.86 5416.02 162.14 o 5 7 0 90.85 174.74 59.42 o 7 7 0 30543.13 28595.33 616.22 o -6 8 0 18483.00 19258.51 408.89 o -4 8 0 3038.86 2925.20 145.51 o -2 8 0 1688.23 1701.64 83.65 o 0 8 0 77.47 -51.08 45.58 o 2 8 0 189.78 94.81 51.82 o 4 8 0 1254.81 1190.92 89.00 o 6 8 0 7318.89 7971.99 224.89 o 8 8 0 341.38 290.11 108.14 o -7 9 0 567.44 544.87 122.01 o -5 9 0 24588.54 25087.09 593.62 o -3 9 0 499.15 585.99 65.10 o -1 9 0 73961.63 68179.55 1276.88 o 1 9 0 12889.84 14497.23 321.73 o 3 9 0 6736.41 6788.04 200.48 o 5 9 0 46.06 -12.09 74.20 o 7 9 0 4.24 44.78 79.94 o 9 9 0 1940.33 1945.61 211.12 o -8 10 0 18559.88 16824.83 395.61 o -6 10 0 6422.42 5383.89 224.44 o -4 10 0 112.93 79.67 63.23 o -2 10 0 40981.91 40981.90 678.67 o 0 10 0 89039.96 96964.26 2504.55 o 2 10 0 8403.20 6731.11 203.95 o 4 10 0 2320.18 2663.79 134.65 o 6 10 0 25753.42 23483.74 495.61 o 8 10 0 75326.66 71107.41 1271.64 o 10 10 0 19813.67 20450.96 470.95 o -9 11 0 2761.46 2684.66 159.75 o -7 11 0 37702.88 38735.08 753.32 o -5 11 0 8934.96 8989.03 344.96 o -3 11 0 2610.31 2700.60 118.74 o -1 11 0 14225.41 13423.22 319.36 o 1 11 0 595.42 706.62 87.60 o 3 11 0 6571.52 5725.17 197.75 o 5 11 0 18635.87 18828.56 424.73 o 7 11 0 944.06 853.64 108.61 o 9 11 0 26416.79 29017.66 612.12 o 11 11 0 16458.70 16154.16 682.59 o -10 12 0 149.23 144.01 110.88 o -8 12 0 149.51 178.09 107.98 o -6 12 0 2244.70 2045.65 288.82 o -4 12 0 19889.12 19765.42 573.54 o -2 12 0 9276.45 8795.67 420.48 o 0 12 0 5644.67 5698.08 303.15 o 2 12 0 31518.93 31407.85 672.26 o 4 12 0 7015.23 6566.82 296.28 o 6 12 0 31665.19 32530.25 661.90 o 8 12 0 388.88 232.08 93.08 o 10 12 0 3701.43 3479.00 187.59 o 12 12 0 2136.04 2340.19 196.67 o -11 13 0 2998.63 3142.21 271.70 o -9 13 0 15160.81 15021.29 459.00 o -7 13 0 1673.95 1337.76 401.86 o -5 13 0 633.52 488.24 141.54 o -3 13 0 1255.57 1116.20 97.44 o -1 13 0 1760.92 1611.51 173.18 o 1 13 0 1577.13 1691.65 130.76 o 3 13 0 7315.30 6451.26 242.13 o 5 13 0 16028.03 15406.03 385.25 o 7 13 0 1588.74 2102.05 277.68 o 9 13 0 5219.51 5189.29 304.96 o 11 13 0 838.23 834.57 148.77 o 13 13 0 125.60 117.67 129.35 o -12 14 0 2359.31 2339.12 213.70 o -10 14 0 227.14 101.14 271.63 o -8 14 0 5807.30 5316.39 271.48 o -6 14 0 27123.82 27019.17 861.04 o -4 14 0 1694.32 1883.17 343.03 o -2 14 0 4069.05 4063.42 183.92 o 0 14 0 0.92 33.15 68.75 o 2 14 0 425.27 274.88 89.41 o 4 14 0 32185.90 31191.27 649.62 o 6 14 0 722.36 813.61 119.16 o 8 14 0 474.69 415.30 108.85 o 10 14 0 1035.78 1183.89 244.71 o 12 14 0 4414.66 5011.34 414.46 o 14 14 0 2076.58 2469.21 226.81 o -13 15 0 11551.65 12663.19 453.55 o -11 15 0 13183.47 15214.53 879.42 o -9 15 0 3959.17 4343.08 256.46 o -7 15 0 775.54 507.43 180.54 o -5 15 0 2085.43 2227.14 242.35 o -3 15 0 254.45 473.58 169.57 o -1 15 0 231.91 116.17 105.50 o 1 15 0 12459.12 12688.87 400.82 o 3 15 0 12911.68 12595.13 348.08 o 5 15 0 1635.23 1618.73 145.65 o 7 15 0 954.17 911.46 130.63 o 9 15 0 630.01 465.29 121.02 o 11 15 0 446.21 430.11 139.78 o 13 15 0 8090.31 7417.68 348.38 o 15 15 0 2130.57 2123.52 402.82 o -14 16 0 63.70 231.08 169.27 o -12 16 0 3090.13 3323.41 255.92 o -10 16 0 6383.02 6041.16 435.95 o -8 16 0 373.12 408.70 137.40 o -6 16 0 857.30 605.05 282.59 o -4 16 0 894.15 886.50 194.32 o -2 16 0 9634.79 9474.51 544.49 o 0 16 0 26369.80 27987.36 1010.97 o 2 16 0 149.70 147.88 97.19 o 4 16 0 75.80 72.61 96.13 o 6 16 0 31.28 -95.70 89.68 o 8 16 0 182.44 242.40 113.74 o 10 16 0 16109.37 16705.67 514.47 o 12 16 0 2180.12 2310.25 263.75 o 14 16 0 2566.90 2969.17 253.17 o 16 16 0 1845.81 2169.18 244.45 o -15 17 0 349.89 -94.86 159.25 o -13 17 0 573.44 650.99 179.19 o -11 17 0 3653.47 3919.08 276.32 o -9 17 0 9.34 194.94 166.64 o -7 17 0 2197.64 2229.49 316.17 o -5 17 0 918.01 1010.62 215.79 o -3 17 0 271.73 10.14 213.67 o -1 17 0 1494.85 1406.96 167.58 o 1 17 0 12789.77 14410.46 453.13 o 3 17 0 1118.44 1010.25 173.90 o 5 17 0 365.74 318.31 117.75 o 7 17 0 4229.88 4846.15 356.79 o 9 17 0 20506.49 23373.65 643.90 o 11 17 0 3806.61 3511.97 251.41 o 13 17 0 870.04 1035.04 189.66 o 15 17 0 531.41 780.68 324.73 o 17 17 0 39.68 332.61 182.98 o -16 18 0 158.67 328.42 185.33 o -14 18 0 40.22 69.86 256.75 o -12 18 0 2739.72 2499.02 247.12 o -10 18 0 5223.96 5347.86 405.24 o -8 18 0 2044.78 2137.70 226.27 o -6 18 0 6737.61 7522.63 440.26 o -4 18 0 138.57 190.55 179.78 o -2 18 0 9742.26 10184.79 491.43 o 0 18 0 98.72 -10.05 151.88 o 2 18 0 346.01 346.28 136.81 o 4 18 0 557.27 539.59 144.92 o 6 18 0 1.65 -2.45 109.79 o 8 18 0 1993.89 2004.85 193.61 o 10 18 0 5949.90 6823.14 586.50 o 12 18 0 525.68 594.91 175.05 o 14 18 0 134.27 24.99 194.32 o 16 18 0 877.19 1206.69 222.15 o -15 19 0 747.47 1214.95 241.27 o -13 19 0 57.11 155.79 213.30 o -11 19 0 11387.03 13481.91 555.42 o -9 19 0 350.21 484.82 169.43 o -7 19 0 121.13 283.68 220.74 o -5 19 0 36.61 28.61 316.02 o -3 19 0 3210.07 3270.81 369.88 o -1 19 0 3516.29 2560.56 302.56 o 1 19 0 475.07 566.49 236.84 o 3 19 0 3866.86 3644.22 250.19 o 5 19 0 434.77 423.92 172.39 o 7 19 0 11740.60 12930.50 450.83 o 9 19 0 5.69 -53.28 138.92 o 11 19 0 90.10 326.68 165.74 o 13 19 0 1004.93 897.46 201.99 o 15 19 0 35.01 283.33 186.94 o -14 20 0 914.99 864.18 231.78 o -12 20 0 3818.94 4617.51 577.49 o -10 20 0 302.73 177.18 169.06 o -8 20 0 4049.18 4391.59 955.91 o -6 20 0 6887.99 7470.66 1489.39 o -4 20 0 2786.64 3102.32 333.45 o -2 20 0 9610.08 11184.75 1009.27 o 0 20 0 137.00 -115.47 172.37 o 2 20 0 819.48 732.27 173.03 o 4 20 0 461.06 220.67 148.43 o 6 20 0 1173.50 1143.66 300.61 o 8 20 0 7318.60 7283.32 643.83 o 10 20 0 330.25 179.51 164.13 o 12 20 0 2394.77 3390.97 274.79 o 14 20 0 1958.09 2256.10 315.28 o -13 21 0 125.66 192.21 194.05 o -11 21 0 3831.83 4531.14 570.48 o -9 21 0 77.54 -211.84 152.43 o -7 21 0 568.34 243.67 169.12 o -5 21 0 15994.91 19072.40 775.80 o -3 21 0 3.56 -92.30 187.01 o -1 21 0 5386.67 5734.25 1036.96 o 1 21 0 3272.13 3539.55 359.58 o 3 21 0 3800.25 3984.93 344.98 o 5 21 0 9970.20 11935.78 447.16 o 7 21 0 1227.74 1422.98 204.78 o 9 21 0 1908.59 2030.66 266.81 o 11 21 0 42.18 372.00 203.53 o 13 21 0 597.64 353.62 194.13 o -10 22 0 1072.00 652.32 207.03 o -8 22 0 6.26 60.18 169.12 o -6 22 0 222.91 360.88 176.22 o -4 22 0 12.13 34.88 202.78 o -2 22 0 1252.12 981.74 276.18 o 0 22 0 278.07 -57.60 315.87 o 2 22 0 633.77 588.01 246.99 o 4 22 0 5414.72 5972.94 330.10 o 6 22 0 65.45 115.70 164.43 o 8 22 0 534.31 548.83 404.84 o 10 22 0 24.33 268.65 202.38 o -9 23 0 814.91 619.69 294.77 o -7 23 0 2120.31 2081.98 263.28 o -5 23 0 1605.54 1879.82 273.05 o -3 23 0 1134.30 555.13 262.61 o -1 23 0 1089.53 1083.50 312.58 o 1 23 0 44.54 -80.93 218.36 o 3 23 0 579.44 576.07 329.79 o 5 23 0 65.50 99.26 171.75 o 7 23 0 3502.73 4123.57 336.03 o 9 23 0 98.27 87.97 205.97 o -4 24 0 321.45 549.21 266.48 o -2 24 0 462.74 710.79 290.01 o 0 24 0 489.38 609.97 258.43 o 2 24 0 2728.30 2180.39 349.17 o 4 24 0 5.33 -43.72 225.22 o -1 2 1 7400.66 7360.40 181.88 o 1 2 1 1580.77 1817.96 98.53 o 2 2 1 2141.32 1369.26 64.96 o -2 3 1 33.77 -0.68 27.68 o -1 3 1 3715.84 3319.33 113.57 o 0 3 1 33459.69 37055.92 1180.56 o 1 3 1 14090.27 16138.30 315.24 o 2 3 1 9574.30 10110.48 187.26 o 3 3 1 11407.96 12740.88 201.39 o -3 4 1 1322.81 1235.69 55.68 o -2 4 1 119173.24 110056.43 1564.07 o -1 4 1 1520.64 1868.15 67.11 o 0 4 1 407.05 1089.42 59.11 o 1 4 1 2316.96 3108.59 82.07 o 2 4 1 18114.47 19814.65 293.14 o 3 4 1 12043.37 13156.75 217.31 o 4 4 1 16822.12 20015.33 287.09 o -4 5 1 1188.28 1346.80 70.57 o -3 5 1 31999.32 37593.44 500.00 o -2 5 1 144.70 227.23 49.91 o -1 5 1 1451.78 2861.48 131.53 o 0 5 1 44354.21 45939.30 557.20 o 1 5 1 41884.12 38889.27 478.32 o 2 5 1 9976.01 10484.91 169.91 o 3 5 1 3544.08 3860.08 91.55 o 4 5 1 30736.27 27645.30 418.12 o 5 5 1 3702.67 3918.23 133.83 o -5 6 1 2790.42 2383.18 90.23 o -4 6 1 3088.79 3789.39 105.57 o -3 6 1 11247.17 12516.43 223.75 o -2 6 1 11502.57 10587.75 194.59 o -1 6 1 9742.19 9199.74 150.09 o 0 6 1 551.45 487.44 41.01 o 1 6 1 10648.54 11769.46 179.03 o 2 6 1 25.76 48.94 32.55 o 3 6 1 1686.73 1962.22 65.40 o 4 6 1 6847.13 7745.09 139.60 o 5 6 1 31760.58 33809.14 439.50 o 6 6 1 28601.16 29118.32 421.38 o -6 7 1 368.84 331.09 50.78 o -5 7 1 36852.53 36299.36 550.98 o -4 7 1 1477.49 1629.81 87.03 o -3 7 1 26.57 -2.37 39.99 o -2 7 1 14628.66 14387.58 251.94 o -1 7 1 15032.46 15577.19 228.69 o 0 7 1 5504.36 5373.98 111.75 o 1 7 1 54.80 87.89 35.02 o 2 7 1 905.37 1000.10 56.69 o 3 7 1 1574.40 1552.74 63.15 o 4 7 1 14443.92 15387.23 232.61 o 5 7 1 12703.28 13188.21 210.72 o 6 7 1 453.61 601.34 69.43 o 7 7 1 1013.21 990.31 63.49 o -7 8 1 2227.21 2119.85 139.43 o -6 8 1 424.14 773.52 62.36 o 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1567.46 123.85 o -8 10 1 576.18 401.53 71.64 o -7 10 1 6022.57 5938.65 214.39 o -6 10 1 13586.62 13576.35 259.77 o -5 10 1 10466.41 10786.29 232.70 o -4 10 1 359.07 311.10 72.99 o -3 10 1 487.36 388.35 66.79 o -2 10 1 819.33 787.98 59.33 o -1 10 1 55723.65 56370.34 670.23 o 0 10 1 5482.57 6335.00 130.45 o 1 10 1 21316.12 21817.93 410.63 o 2 10 1 21875.54 22997.98 332.52 o 3 10 1 5407.83 5341.98 128.98 o 4 10 1 1237.95 1337.60 83.19 o 5 10 1 7187.77 7432.70 158.62 o 6 10 1 14809.62 14518.38 246.66 o 7 10 1 413.88 334.52 59.72 o 8 10 1 29.75 -32.11 49.32 o 9 10 1 20830.32 20991.14 333.26 o 10 10 1 2927.83 2916.76 138.11 o -10 11 1 4838.50 4949.06 215.41 o -9 11 1 1378.04 1246.30 115.00 o -8 11 1 2669.74 2849.00 133.07 o -7 11 1 4775.81 4451.15 173.10 o -6 11 1 14450.86 13709.51 257.85 o -5 11 1 10950.70 11051.71 201.99 o -4 11 1 17617.13 16743.91 267.09 o -3 11 1 3416.32 3512.54 153.12 o -2 11 1 18540.38 18358.34 376.77 o -1 11 1 8422.97 8615.59 159.88 o 0 11 1 14503.10 15434.88 249.92 o 1 11 1 7271.24 6656.96 160.52 o 2 11 1 1149.13 1004.35 68.56 o 3 11 1 10430.58 8949.07 178.66 o 4 11 1 15897.32 16594.26 270.31 o 5 11 1 47.49 -8.61 49.43 o 6 11 1 21325.12 21233.07 329.95 o 7 11 1 987.33 767.76 73.91 o 8 11 1 7051.28 6685.26 164.44 o 9 11 1 663.95 464.93 73.60 o 10 11 1 17911.13 18091.86 329.83 o 11 11 1 37.80 -72.34 63.78 o -11 12 1 1593.40 1524.20 117.11 o -10 12 1 506.61 486.38 84.40 o -9 12 1 1351.77 1198.90 97.53 o -8 12 1 2588.80 2307.66 188.82 o -7 12 1 367.17 208.89 71.18 o -6 12 1 6906.01 6718.25 210.09 o -5 12 1 5140.94 5170.54 153.17 o -4 12 1 27.84 -13.87 50.67 o -3 12 1 2347.88 2074.89 123.08 o -2 12 1 3610.59 3707.76 122.24 o -1 12 1 9983.27 10375.66 184.60 o 0 12 1 13328.36 13611.57 235.56 o 1 12 1 550.01 557.95 61.87 o 2 12 1 530.38 376.84 56.11 o 3 12 1 2794.42 2784.92 104.81 o 4 12 1 6050.96 6310.00 161.63 o 5 12 1 16477.66 16274.00 276.57 o 6 12 1 2256.69 1897.08 101.82 o 7 12 1 580.51 427.30 68.77 o 8 12 1 20053.31 20095.39 331.70 o 9 12 1 6825.52 6907.28 202.38 o 10 12 1 92.96 7.64 70.40 o 11 12 1 975.11 725.71 91.14 o 12 12 1 2138.25 2073.64 131.90 o -12 13 1 696.32 720.98 105.21 o -11 13 1 10.16 50.54 79.08 o -10 13 1 109.69 59.02 76.52 o -9 13 1 3873.32 4143.86 167.52 o -8 13 1 450.43 532.65 159.34 o -7 13 1 152.83 84.23 74.59 o -6 13 1 10324.15 10092.91 228.05 o -5 13 1 81.34 70.21 67.78 o -4 13 1 23.21 -7.81 62.94 o -3 13 1 10668.52 9906.53 237.15 o -2 13 1 46.69 -59.67 51.45 o -1 13 1 516.61 560.71 63.73 o 0 13 1 68.42 224.78 56.13 o 1 13 1 4554.36 4606.29 131.97 o 2 13 1 40.16 63.23 46.10 o 3 13 1 4321.36 4443.44 133.41 o 4 13 1 82.73 49.45 54.97 o 5 13 1 108.19 58.14 56.56 o 6 13 1 6288.29 6082.87 161.46 o 7 13 1 346.32 283.90 68.95 o 8 13 1 91.31 16.44 94.85 o 9 13 1 4933.21 5026.37 229.43 o 10 13 1 332.48 451.81 84.55 o 11 13 1 1218.37 1270.74 113.92 o 12 13 1 6.64 -118.18 78.39 o 13 13 1 4216.25 3830.66 209.50 o -13 14 1 3653.06 3897.83 206.49 o -12 14 1 1724.95 1445.82 178.75 o -11 14 1 3367.79 3530.12 166.94 o -10 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