#------------------------------------------------------------------------------ #$Date: 2010-06-08 21:54:03 +0300 (Tue, 08 Jun 2010) $ #$Revision: 1208 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225793.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_2225793_Fobs loop_ _publ_author_name 'Wang, Fang-Ming' 'Lu, Chang-Sheng' 'Li, Yi-Zhi' 'Meng, Qing-Jin' _publ_section_title ; A tetranuclear cobalt(III) cluster with 2-(hydroxymethyl)pyridine ligands ; _journal_coeditor_code BX2274 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m594 _journal_volume 66 _journal_year 2010 _space_group_IT_number 122 _symmetry_space_group_name_Hall 'I -4 2bw' _symmetry_space_group_name_H-M 'I -4 2 d' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 16.5302 _cell_length_b 16.5302 _cell_length_c 29.8751 _exptl_crystal_F_000 3760.00 _reflns_d_resolution_high 0.8109 _[local]_cod_data_source_file bx2274Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 90114Dm in I-42d' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1198.57 _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, z' 'y, -x, -z' '-y, x, -z' '-x+1/2, y, -z+3/4' 'x+1/2, -y, -z+3/4' '-y+1/2, -x, z+3/4' 'y+1/2, x, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' '-x+1, y+1/2, -z+5/4' 'x+1, -y+1/2, -z+5/4' '-y+1, -x+1/2, z+5/4' 'y+1, x+1/2, z+5/4' 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 2 0 129122.14 121103.27 826.43 o 2 2 0 195390.67 186395.75 575.03 o 1 3 0 92737.90 91592.76 1473.50 o 0 4 0 92408.81 85662.09 1994.30 o 2 4 0 451918.69 436984.06 1128.87 o 4 4 0 6111.47 12387.17 1596.64 o 1 5 0 34200.96 33921.53 2226.01 o 3 5 0 182416.80 178227.77 1173.00 o 0 6 0 439024.91 437689.59 1475.34 o 2 6 0 591.93 9468.39 1527.90 o 4 6 0 209249.47 202288.03 1600.29 o 6 6 0 31577.90 31958.51 641.17 o 1 7 0 764.24 1298.33 409.72 o 3 7 0 53413.68 51947.20 659.82 o 5 7 0 1980.59 3696.95 575.71 o 0 8 0 772.48 8059.67 1500.66 o 2 8 0 18279.77 16975.03 524.12 o 4 8 0 372.60 1146.98 409.54 o 6 8 0 6307.42 13287.86 1738.57 o 8 8 0 5221.91 5932.40 797.32 o 1 9 0 19444.31 18177.07 804.95 o 3 9 0 48063.10 43989.98 1723.11 o 5 9 0 21124.18 19256.32 437.26 o 7 9 0 4151.64 4653.54 896.43 o 0 10 0 3463.10 5784.83 2372.14 o 2 10 0 48682.05 47546.22 537.58 o 4 10 0 367.14 473.60 352.95 o 6 10 0 4228.00 4902.05 489.48 o 8 10 0 419.57 1035.72 1163.16 o 10 10 0 1582.41 1567.89 43.47 o 1 11 0 26204.75 25390.79 548.16 o 3 11 0 1694.77 2445.84 510.37 o 5 11 0 7434.55 7317.94 283.24 o 7 11 0 5570.45 6388.39 788.62 o 9 11 0 2646.89 3355.48 1051.91 o 0 12 0 15897.89 15226.12 118.32 o 2 12 0 12291.07 12502.62 838.02 o 4 12 0 2136.73 1885.85 1079.67 o 6 12 0 24129.21 26843.94 1384.95 o 8 12 0 48.87 234.28 714.69 o 10 12 0 4650.69 4457.45 139.15 o 12 12 0 445.51 812.24 1878.59 o 1 13 0 6296.26 6431.91 483.46 o 3 13 0 24455.17 22656.63 664.40 o 5 13 0 477.95 1165.96 714.99 o 7 13 0 22361.31 20268.77 284.90 o 9 13 0 8237.94 9442.32 834.26 o 11 13 0 154.76 296.74 507.67 o 0 14 0 29521.56 29278.30 2478.88 o 2 14 0 9077.78 10149.09 629.66 o 4 14 0 14146.63 14572.63 367.80 o 6 14 0 5337.78 6274.34 946.62 o 8 14 0 394.29 2086.87 1211.57 o 10 14 0 6934.47 6350.35 247.05 o 12 14 0 30.53 108.11 380.22 o 14 14 0 1199.68 4401.50 2697.79 o 1 15 0 6069.32 6818.30 455.94 o 3 15 0 261.25 1313.47 432.29 o 5 15 0 6693.88 7066.85 1344.69 o 7 15 0 2940.60 3455.08 1977.15 o 9 15 0 4723.84 4921.10 873.48 o 11 15 0 4899.29 6541.84 1533.42 o 13 15 0 1529.34 2095.12 955.96 o 0 16 0 33305.30 32191.80 1685.22 o 2 16 0 1504.58 4616.62 1353.86 o 4 16 0 1476.47 1799.99 1177.75 o 6 16 0 5235.27 6062.99 2949.67 o 8 16 0 1518.20 1565.41 16.74 o 10 16 0 439.80 670.84 851.27 o 12 16 0 310.33 459.27 813.16 o 1 17 0 988.57 990.96 887.44 o 3 17 0 63.82 387.46 796.82 o 5 17 0 96.90 527.64 2393.23 o 7 17 0 587.81 541.75 207.12 o 9 17 0 3.98 493.89 1787.13 o 11 17 0 404.75 389.59 161.32 o 0 18 0 16017.61 16824.88 938.78 o 2 18 0 19655.36 17920.96 1988.43 o 4 18 0 19120.13 17607.52 353.63 o 6 18 0 8069.62 8173.19 516.22 o 8 18 0 167.67 609.68 722.75 o 1 19 0 0.09 686.29 1668.95 o 3 19 0 8125.73 8230.16 1435.83 o 5 19 0 4208.04 5461.54 1153.21 o 7 19 0 1192.42 1307.07 563.86 o 0 20 0 13891.00 14374.02 1489.46 o 2 20 0 536.43 2284.00 786.43 o -1 2 1 4683.69 5335.45 456.37 o 1 2 1 2902.58 3850.95 791.70 o -2 3 1 60384.73 56946.64 657.63 o 0 3 1 85547.55 81620.90 485.06 o 2 3 1 53393.20 51044.64 812.60 o -3 4 1 157894.28 153335.03 1427.21 o -1 4 1 16120.52 16166.60 527.08 o 1 4 1 14160.21 16010.27 817.16 o 3 4 1 177516.02 176578.08 1519.27 o -4 5 1 168576.95 161948.58 947.41 o -2 5 1 88266.94 85747.44 870.12 o 0 5 1 2113.21 5572.07 1311.08 o 2 5 1 85186.57 82059.52 759.06 o 4 5 1 163200.63 159419.69 1225.92 o -5 6 1 15678.82 16744.90 2297.38 o -3 6 1 196884.42 189706.34 957.19 o -1 6 1 8815.10 9431.87 848.58 o 1 6 1 5735.46 12127.86 1124.32 o 3 6 1 202872.50 199553.28 1029.77 o 5 6 1 17935.91 19655.25 1811.88 o -6 7 1 6608.12 6408.44 479.47 o -4 7 1 14350.53 15816.78 858.50 o -2 7 1 27965.08 30362.16 1906.67 o 0 7 1 13431.67 13518.09 2124.06 o 2 7 1 33714.57 34742.28 1880.98 o 4 7 1 13005.87 14008.65 1790.18 o 6 7 1 8908.16 8393.94 1187.71 o -7 8 1 5859.05 5746.02 758.02 o -5 8 1 40183.95 40051.17 420.47 o -3 8 1 18224.40 17147.02 480.87 o -1 8 1 21847.62 25746.70 1671.28 o 1 8 1 26799.06 27979.40 1530.20 o 3 8 1 20615.77 21504.84 1072.39 o 5 8 1 37190.61 37349.98 1281.93 o 7 8 1 6360.82 6345.43 412.59 o -8 9 1 17614.91 17426.64 734.09 o -6 9 1 29933.90 29754.86 783.01 o -4 9 1 64368.85 61915.48 564.87 o -2 9 1 149376.20 146439.83 719.83 o 0 9 1 82643.36 79130.38 466.42 o 2 9 1 135421.75 129981.91 513.80 o 4 9 1 72969.13 70623.58 592.65 o 6 9 1 27961.14 28578.70 734.70 o 8 9 1 17407.19 18461.68 693.94 o -9 10 1 615.16 966.97 525.14 o -7 10 1 770.75 899.68 308.96 o -5 10 1 14014.91 14096.42 199.61 o -3 10 1 10864.55 10372.40 571.66 o -1 10 1 50621.55 47827.11 975.49 o 1 10 1 44741.96 44118.05 1034.12 o 3 10 1 11308.20 11710.91 963.84 o 5 10 1 13675.76 14020.19 990.18 o 7 10 1 384.44 523.20 75.42 o 9 10 1 425.47 370.81 109.78 o -10 11 1 2912.20 3177.98 724.49 o -8 11 1 11679.59 12651.16 1618.99 o -6 11 1 437.63 1065.84 454.64 o -4 11 1 16738.65 16245.83 443.07 o -2 11 1 15665.68 17216.08 1114.23 o 0 11 1 4426.34 4617.15 779.85 o 2 11 1 17699.89 18830.67 688.16 o 4 11 1 16347.28 16216.80 636.54 o 6 11 1 204.65 691.17 296.02 o 8 11 1 12239.92 13470.60 1173.46 o 10 11 1 2849.22 3128.37 1633.22 o -11 12 1 463.15 564.02 92.82 o -9 12 1 5003.74 5370.64 956.64 o -7 12 1 9191.46 10863.48 775.42 o -5 12 1 1001.83 972.37 218.41 o -3 12 1 1643.51 1371.89 1035.93 o -1 12 1 6124.15 6253.28 671.62 o 1 12 1 5093.77 6978.39 882.26 o 3 12 1 2606.31 3015.25 1111.43 o 5 12 1 1440.54 1889.60 773.90 o 7 12 1 8351.61 10149.71 885.97 o 9 12 1 4432.04 4508.00 471.76 o 11 12 1 393.37 1315.29 953.32 o -12 13 1 1146.66 1288.08 255.97 o -10 13 1 1498.32 1902.52 1831.85 o -8 13 1 17764.50 19670.32 1209.57 o -6 13 1 6288.41 6317.31 1923.87 o -4 13 1 11232.04 11770.39 1754.12 o -2 13 1 32946.42 30876.66 862.20 o 0 13 1 4212.37 4501.28 156.38 o 2 13 1 31776.62 29868.55 858.40 o 4 13 1 10777.75 10852.71 787.57 o 6 13 1 6919.80 7790.90 1092.53 o 8 13 1 17052.53 18351.09 1465.37 o 10 13 1 1253.58 1302.26 828.01 o 12 13 1 963.76 1156.99 198.59 o -13 14 1 931.60 1096.10 201.73 o -11 14 1 2070.89 2547.68 889.78 o -9 14 1 10442.11 10235.22 2537.77 o -7 14 1 5673.16 7946.83 918.36 o -5 14 1 11318.15 10856.07 590.49 o -3 14 1 185.45 403.15 234.16 o -1 14 1 15748.06 16705.67 1150.22 o 1 14 1 16666.11 19569.52 1801.71 o 3 14 1 499.27 619.32 264.37 o 5 14 1 10518.30 9974.49 241.37 o 7 14 1 5628.90 7540.28 2057.02 o 9 14 1 11687.48 10525.05 997.73 o 11 14 1 2040.44 2815.99 1479.06 o 13 14 1 911.40 1182.05 212.05 o -12 15 1 2869.02 3223.99 920.36 o -10 15 1 1061.55 1498.75 609.97 o -8 15 1 809.15 682.07 207.10 o -6 15 1 1876.03 2418.38 1258.21 o -4 15 1 8331.28 8005.00 800.05 o -2 15 1 24866.83 24736.83 726.62 o 0 15 1 4941.60 7164.58 903.89 o 2 15 1 25933.97 26866.57 791.44 o 4 15 1 8193.44 7459.30 61.37 o 6 15 1 1227.95 2347.83 1121.77 o 8 15 1 1148.81 1437.36 459.06 o 10 15 1 1362.56 1774.63 2373.19 o 12 15 1 2682.73 3050.65 758.25 o -11 16 1 2246.13 2837.88 2303.59 o -9 16 1 8282.00 8757.15 271.38 o -7 16 1 4934.24 4342.16 2069.85 o -5 16 1 3961.12 3680.22 241.34 o -3 16 1 6603.97 6639.21 215.51 o -1 16 1 9005.31 9828.78 1183.66 o 1 16 1 8920.14 8616.55 402.82 o 3 16 1 6067.09 6297.24 537.92 o 5 16 1 3524.61 3628.87 735.81 o 7 16 1 5118.52 5420.78 2192.35 o 9 16 1 7414.82 8671.56 1144.01 o 11 16 1 2413.80 2525.36 814.17 o -10 17 1 2304.79 2320.02 2143.96 o -8 17 1 426.96 596.51 2409.01 o -6 17 1 463.20 672.51 1285.53 o -4 17 1 1993.63 1913.98 322.80 o -2 17 1 1563.39 3084.60 890.38 o 0 17 1 1599.79 2289.32 610.46 o 2 17 1 2024.12 2784.87 549.81 o 4 17 1 2108.35 2157.50 363.90 o 6 17 1 458.15 458.43 424.41 o 8 17 1 439.88 445.41 374.30 o 10 17 1 2242.63 2248.53 366.53 o -9 18 1 4074.03 3978.20 1345.86 o -7 18 1 256.06 589.28 406.95 o -5 18 1 857.59 1218.54 4298.28 o -3 18 1 323.38 924.54 600.44 o -1 18 1 113.19 209.78 342.07 o 1 18 1 236.11 599.19 1463.49 o 3 18 1 456.20 451.77 721.23 o 5 18 1 818.52 980.77 603.36 o 7 18 1 216.74 1119.92 1035.45 o 9 18 1 4382.31 4476.78 2539.01 o -6 19 1 277.96 269.95 588.74 o -4 19 1 6313.15 6609.48 963.71 o -2 19 1 3519.33 3374.71 2124.57 o 0 19 1 22.29 27.29 47.29 o 2 19 1 3458.95 3156.37 715.08 o 4 19 1 6215.24 6017.57 2615.56 o 6 19 1 373.31 485.39 567.06 o -3 20 1 1708.10 1910.17 1728.81 o -1 20 1 1510.93 1455.60 728.06 o 1 20 1 1476.26 1686.14 1173.79 o 3 20 1 1693.39 2118.29 2611.21 o -1 1 2 339361.41 346133.28 3121.40 o 1 1 2 390353.44 419347.94 2729.90 o 0 2 2 2988.28 6880.12 2485.80 o -3 3 2 83151.54 79722.04 676.55 o -1 3 2 83166.82 79332.26 332.57 o 1 3 2 77827.95 74380.74 251.45 o 3 3 2 78652.15 82811.16 2325.36 o -2 4 2 31225.94 37145.60 1734.61 o 0 4 2 130134.12 122890.05 4446.27 o 2 4 2 36280.95 39330.81 1487.02 o -5 5 2 108202.84 106885.42 1233.84 o -3 5 2 107894.50 104350.18 438.31 o -1 5 2 90066.78 93014.65 1941.15 o 1 5 2 91600.85 92771.02 1259.51 o 3 5 2 113466.16 108620.06 802.80 o 5 5 2 96061.21 98186.70 1907.53 o -4 6 2 111589.52 108426.78 1888.74 o -2 6 2 59043.03 62189.55 2170.81 o 0 6 2 7573.52 7638.43 656.33 o 2 6 2 57408.45 55342.34 1627.22 o 4 6 2 116766.02 121504.57 1445.17 o -7 7 2 133765.16 135636.28 1797.80 o -5 7 2 144008.89 138222.19 529.31 o -3 7 2 9442.63 12625.36 829.22 o -1 7 2 87236.85 87761.48 2520.56 o 1 7 2 85286.58 88051.95 1680.96 o 3 7 2 11464.66 12356.42 1210.17 o 5 7 2 151439.94 147467.52 1403.83 o 7 7 2 121252.61 122605.98 2095.16 o -6 8 2 9436.67 12692.00 1327.74 o -4 8 2 6031.93 6199.87 1115.17 o -2 8 2 27123.87 26549.03 853.97 o 0 8 2 1272.19 3196.79 585.10 o 2 8 2 23839.01 22771.31 784.46 o 4 8 2 6542.29 7023.59 715.48 o 6 8 2 9886.37 11156.55 907.88 o -9 9 2 1665.15 3760.80 1610.68 o -7 9 2 18085.95 16739.82 844.95 o -5 9 2 5916.91 6246.43 516.99 o -3 9 2 9505.97 14104.77 3184.07 o -1 9 2 29903.68 28808.71 463.65 o 1 9 2 32581.37 32211.63 528.07 o 3 9 2 10254.11 18741.18 1481.67 o 5 9 2 5635.01 5697.92 253.74 o 7 9 2 20674.73 19983.22 775.12 o 9 9 2 2022.01 5591.23 1326.58 o -8 10 2 3383.58 3372.90 294.88 o -6 10 2 6002.27 6316.69 837.77 o -4 10 2 38665.11 39908.54 961.87 o -2 10 2 71800.94 70661.41 792.12 o 0 10 2 17675.91 17295.11 588.19 o 2 10 2 68590.55 67024.09 1149.15 o 4 10 2 38888.27 41126.48 1398.96 o 6 10 2 4608.47 4681.84 478.43 o 8 10 2 3250.33 3467.86 1174.00 o -11 11 2 41433.75 38630.90 1233.55 o -9 11 2 7191.37 7661.56 638.53 o -7 11 2 99146.41 95175.81 917.24 o -5 11 2 6806.87 7735.05 667.50 o -3 11 2 31212.75 29527.03 1116.34 o -1 11 2 5645.26 7331.07 987.92 o 1 11 2 4784.49 6399.47 479.84 o 3 11 2 31394.17 29444.60 312.33 o 5 11 2 7373.83 8663.84 2230.66 o 7 11 2 99017.01 95346.83 759.81 o 9 11 2 6232.86 8524.32 1531.81 o 11 11 2 48471.96 45248.93 2185.39 o -10 12 2 688.63 677.57 57.23 o -8 12 2 37781.69 40011.17 2186.63 o -6 12 2 2320.68 4083.42 711.84 o -4 12 2 5906.06 6055.68 603.26 o -2 12 2 6399.27 6797.94 294.56 o 0 12 2 2618.58 2302.67 785.96 o 2 12 2 5504.57 6492.05 913.60 o 4 12 2 6672.44 7624.62 468.99 o 6 12 2 2507.42 4084.44 974.35 o 8 12 2 36783.61 33922.81 778.98 o 10 12 2 1061.64 1069.19 374.52 o -13 13 2 2300.11 2322.66 1810.62 o -11 13 2 23765.11 22854.22 326.76 o -9 13 2 3295.69 3986.67 455.90 o -7 13 2 19512.92 21106.88 1339.20 o -5 13 2 25856.43 26485.72 1118.90 o -3 13 2 4510.85 6268.33 939.16 o -1 13 2 27189.53 31886.04 1413.93 o 1 13 2 25310.68 25552.32 2904.97 o 3 13 2 5223.59 8867.60 1518.38 o 5 13 2 23336.12 23218.33 704.49 o 7 13 2 21637.66 20478.05 688.02 o 9 13 2 4207.70 7682.34 1823.10 o 11 13 2 20962.95 20064.92 467.58 o 13 13 2 2436.81 2126.36 1779.24 o -12 14 2 4862.84 4460.16 788.40 o -10 14 2 1207.16 1141.63 569.84 o -8 14 2 16371.99 14563.55 1465.16 o -6 14 2 2776.29 3795.30 752.84 o -4 14 2 1675.55 2755.94 1543.73 o -2 14 2 5589.96 5811.45 408.29 o 0 14 2 6.87 1002.49 2269.59 o 2 14 2 6610.81 7406.79 732.54 o 4 14 2 1553.30 3564.94 726.48 o 6 14 2 2784.82 5255.49 945.36 o 8 14 2 16547.52 17967.36 2074.92 o 10 14 2 1568.43 1986.20 539.69 o 12 14 2 4601.71 6863.08 1387.62 o -13 15 2 310.13 1983.27 2750.03 o -11 15 2 3177.72 3280.11 74.32 o -9 15 2 3700.18 4026.50 1782.80 o -7 15 2 2806.37 4139.12 648.84 o -5 15 2 5518.49 6015.31 706.15 o -3 15 2 225.34 2521.96 1170.13 o -1 15 2 11354.54 11424.52 994.74 o 1 15 2 10730.63 10988.17 478.20 o 3 15 2 251.07 886.52 852.57 o 5 15 2 6287.90 6565.96 381.79 o 7 15 2 2239.23 2939.57 734.85 o 9 15 2 3744.91 3568.62 1358.87 o 11 15 2 2990.36 3418.99 595.00 o 13 15 2 271.26 1461.50 1392.44 o -12 16 2 684.93 2001.80 2458.74 o -10 16 2 347.84 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