#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/18/2221850.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_2221850_Fobs loop_ _publ_author_name 'Lo, Kong Mun' 'Ng, Seik Weng' _publ_section_title ; Dichloridooctakis(4-chlorobenzyl)di-\m~2~-hydroxido-di-\m~3~-oxido-tetratin(IV) toluene solvate ; _journal_coeditor_code TK2437 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m593 _journal_volume 65 _journal_year 2009 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 121.546 _cell_angle_gamma 90.000 _cell_length_a 26.6531 _cell_length_b 10.8342 _cell_length_c 25.8025 _exptl_crystal_F_000 3352.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file tk2437Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 632.81 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 292058.19 303239.88 6821.51 o 4 0 0 114983.46 124270.81 1849.60 o 6 0 0 4976.72 5518.18 162.73 o 8 0 0 157013.11 165285.11 2484.52 o 10 0 0 872.31 760.33 97.14 o 12 0 0 24395.43 22826.47 499.00 o 14 0 0 34712.51 36382.89 1265.48 o 16 0 0 60801.27 59853.56 1756.24 o 18 0 0 117210.16 113283.76 1911.11 o 20 0 0 145102.33 138862.17 2315.06 o 22 0 0 19396.39 19369.63 572.31 o 24 0 0 277.97 129.78 188.94 o 26 0 0 4855.83 4877.61 478.47 o 28 0 0 121.20 375.59 267.62 o 1 1 0 19743.92 20178.76 279.43 o 3 1 0 89423.84 92845.80 985.82 o 5 1 0 262088.63 278459.44 3294.53 o 7 1 0 17681.04 16849.59 246.76 o 9 1 0 38561.70 39477.22 500.56 o 11 1 0 61863.20 65374.33 911.52 o 13 1 0 9067.88 9759.81 216.95 o 15 1 0 54502.48 55126.57 723.08 o 17 1 0 22380.12 22257.88 394.39 o 19 1 0 796.79 828.54 110.49 o 21 1 0 6433.56 6531.93 229.32 o 23 1 0 28204.28 27965.59 604.66 o 25 1 0 1668.60 2330.93 258.25 o 27 1 0 10131.77 10344.36 479.31 o 29 1 0 12520.64 12541.59 548.18 o 0 2 0 577.15 612.96 52.73 o 2 2 0 41716.59 43395.75 437.33 o 4 2 0 366042.66 387287.75 4000.60 o 6 2 0 182189.48 185742.39 2248.76 o 8 2 0 128083.20 128377.13 1614.01 o 10 2 0 3218.22 3812.14 145.59 o 12 2 0 174679.73 174805.20 1911.59 o 14 2 0 47736.51 46178.96 725.98 o 16 2 0 46041.73 46654.69 755.35 o 18 2 0 1731.10 1738.34 128.76 o 20 2 0 186.20 343.71 113.81 o 22 2 0 9625.91 8997.71 329.81 o 24 2 0 32605.55 31327.46 671.64 o 26 2 0 15401.14 15490.28 573.81 o 28 2 0 9950.92 10174.49 488.98 o 1 3 0 17044.65 15873.74 207.28 o 3 3 0 53315.49 51107.45 526.10 o 5 3 0 94366.57 93384.71 918.41 o 7 3 0 1007.36 1013.68 56.88 o 9 3 0 57.79 -74.99 65.71 o 11 3 0 20776.95 20496.84 399.16 o 13 3 0 22817.51 21843.55 358.32 o 15 3 0 50351.71 46814.59 646.70 o 17 3 0 31097.06 31248.18 578.02 o 19 3 0 12446.30 11180.75 426.41 o 21 3 0 17163.00 16514.29 441.24 o 23 3 0 23800.54 22652.73 550.43 o 25 3 0 12598.40 11585.75 425.30 o 27 3 0 1897.78 1518.07 243.39 o 0 4 0 8384.28 8659.75 238.30 o 2 4 0 1802.09 1605.08 104.56 o 4 4 0 8137.44 9019.65 150.46 o 6 4 0 44546.80 41081.04 459.10 o 8 4 0 4360.36 4038.39 102.16 o 10 4 0 3006.45 3055.13 96.13 o 12 4 0 35455.54 34752.91 478.87 o 14 4 0 32314.91 31287.77 478.70 o 16 4 0 1692.76 2001.81 160.70 o 18 4 0 28607.03 27379.87 972.89 o 20 4 0 34927.85 31893.88 820.93 o 22 4 0 16003.66 14201.97 428.05 o 24 4 0 1895.36 1802.82 197.21 o 26 4 0 10929.22 11069.72 412.19 o 28 4 0 16.65 -47.61 157.36 o 1 5 0 10195.05 9398.42 168.38 o 3 5 0 12892.19 13780.72 193.45 o 5 5 0 81193.40 79592.45 822.93 o 7 5 0 62562.38 59860.34 1003.13 o 9 5 0 371031.00 359680.63 4343.91 o 11 5 0 166293.33 158911.48 2055.60 o 13 5 0 13638.42 13703.71 350.37 o 15 5 0 777.96 730.15 124.11 o 17 5 0 11363.27 9717.13 316.78 o 19 5 0 23.53 -9.73 110.62 o 21 5 0 6297.13 6253.98 370.79 o 23 5 0 2212.95 2679.47 351.60 o 25 5 0 3129.67 2911.41 244.31 o 27 5 0 16800.22 15992.50 519.76 o 0 6 0 14703.32 11505.60 462.55 o 2 6 0 66988.57 69407.48 752.44 o 4 6 0 84.85 183.48 43.36 o 6 6 0 51125.03 48084.57 555.15 o 8 6 0 2171.40 2603.09 155.51 o 10 6 0 470.02 929.90 112.47 o 12 6 0 30000.89 30470.05 575.70 o 14 6 0 61163.54 58854.50 944.53 o 16 6 0 6248.65 5916.64 547.68 o 18 6 0 24562.37 23534.03 712.13 o 20 6 0 25222.81 23323.77 565.41 o 22 6 0 6976.76 6076.61 393.72 o 24 6 0 948.47 1210.26 246.55 o 26 6 0 7528.16 7696.09 373.29 o 1 7 0 44690.79 42145.14 2393.16 o 3 7 0 105699.77 102149.14 974.94 o 5 7 0 82842.92 77608.44 936.14 o 7 7 0 18566.98 17096.38 297.69 o 9 7 0 767.06 711.39 110.57 o 11 7 0 5296.68 4953.84 217.45 o 13 7 0 64254.68 61100.89 978.70 o 15 7 0 75967.30 73256.58 1676.19 o 17 7 0 25530.52 24173.35 560.59 o 19 7 0 7056.92 7550.07 318.98 o 21 7 0 31848.36 29159.54 669.93 o 23 7 0 12080.99 11724.13 686.09 o 25 7 0 14634.46 12295.54 591.23 o 0 8 0 2167.64 2096.47 177.09 o 2 8 0 4702.31 6610.55 1326.01 o 4 8 0 26345.39 25900.56 506.04 o 6 8 0 31260.87 32965.03 648.10 o 8 8 0 24446.28 23383.71 486.63 o 10 8 0 1395.59 1401.75 144.31 o 12 8 0 8222.59 7643.62 285.40 o 14 8 0 23046.12 23159.52 530.61 o 16 8 0 4505.14 4855.05 261.70 o 18 8 0 51.84 -38.33 115.76 o 20 8 0 260.51 184.62 149.70 o 22 8 0 1084.97 1672.17 210.98 o 24 8 0 10890.29 9777.19 543.34 o 1 9 0 843.31 962.75 164.45 o 3 9 0 29105.36 29278.21 581.47 o 5 9 0 4250.53 4830.47 275.58 o 7 9 0 1870.28 2280.12 216.40 o 9 9 0 35605.61 33273.88 644.58 o 11 9 0 14412.46 13675.82 387.68 o 13 9 0 4959.65 5405.56 489.86 o 15 9 0 45.15 235.47 116.31 o 17 9 0 3497.27 3293.92 236.70 o 19 9 0 108.87 222.69 138.01 o 21 9 0 427.28 264.14 157.63 o 0 10 0 100894.91 97580.34 2591.36 o 2 10 0 39365.43 36897.12 707.58 o 4 10 0 10695.51 10913.67 430.69 o 6 10 0 26.86 31.15 97.98 o 8 10 0 5244.18 5248.26 248.47 o 10 10 0 890.05 1310.78 159.94 o 12 10 0 15.36 -26.62 100.69 o 14 10 0 791.78 863.47 151.21 o 16 10 0 6182.85 5882.99 296.45 o 18 10 0 14858.88 14208.47 459.22 o 20 10 0 16135.93 15031.52 975.30 o 1 11 0 892.18 2054.07 320.85 o 3 11 0 10788.36 10134.05 430.95 o 5 11 0 4843.33 4659.75 363.20 o 7 11 0 2586.97 3062.58 244.94 o 9 11 0 12519.98 12699.12 426.73 o 11 11 0 9865.47 10068.91 373.31 o 13 11 0 3881.38 4774.10 328.66 o 15 11 0 665.25 503.17 160.06 o 17 11 0 336.52 722.65 356.69 o 0 12 0 1671.06 1512.73 227.06 o 2 12 0 3342.91 3790.86 316.47 o 4 12 0 21573.74 20481.04 665.95 o 6 12 0 21635.01 20443.12 767.34 o 8 12 0 11356.70 13553.23 427.40 o 10 12 0 1314.81 1889.83 209.67 o 12 12 0 12091.19 11570.10 847.54 o 14 12 0 15108.84 15247.33 990.70 o 1 13 0 3517.33 3315.28 266.76 o 3 13 0 6240.81 7045.27 418.75 o 5 13 0 6282.84 6793.20 424.36 o 7 13 0 703.03 986.49 352.67 o 9 13 0 43.09 48.50 286.81 o 11 13 0 591.73 1132.05 403.53 o 0 14 0 3287.26 3335.52 490.31 o 2 14 0 2286.81 2859.22 370.62 o -29 1 1 3.29 200.45 204.12 o -27 1 1 2141.78 2319.68 265.16 o -25 1 1 11116.99 11695.32 479.87 o -23 1 1 9340.37 9536.78 332.27 o -21 1 1 22025.27 21894.51 419.56 o -19 1 1 77181.81 78342.19 1000.92 o -17 1 1 61768.44 63083.23 820.33 o -15 1 1 48475.08 48875.86 651.53 o -13 1 1 55932.34 54033.16 683.09 o -11 1 1 9546.73 9371.50 221.18 o -9 1 1 18424.65 17666.21 268.21 o -7 1 1 14.62 -60.58 40.39 o -5 1 1 8919.74 8662.59 168.78 o -3 1 1 161122.73 168694.09 2013.37 o -1 1 1 78122.73 82479.94 1242.41 o 1 1 1 101730.31 105024.30 1286.73 o 3 1 1 110348.48 109172.67 3673.84 o 5 1 1 115174.95 121976.69 1296.37 o 7 1 1 52800.04 50354.52 601.28 o 9 1 1 11827.71 10348.25 229.79 o 11 1 1 28293.70 28586.44 480.16 o 13 1 1 4142.46 4237.14 151.02 o 15 1 1 12521.85 12098.19 264.10 o 17 1 1 19985.15 17983.09 533.87 o 19 1 1 28880.42 28598.21 489.84 o 21 1 1 44608.41 42391.57 662.35 o 23 1 1 6056.76 5926.51 276.42 o 25 1 1 19696.10 18997.60 1847.65 o 27 1 1 1589.81 1555.20 242.04 o -28 2 1 718.28 409.69 181.69 o -26 2 1 1509.39 1631.16 232.04 o -24 2 1 538.35 751.90 150.81 o -22 2 1 539.03 768.58 189.50 o -20 2 1 3429.57 3313.78 203.74 o -18 2 1 2157.33 2467.55 141.37 o -16 2 1 442.53 463.28 83.39 o -14 2 1 6190.48 7109.78 191.58 o -12 2 1 55504.77 56245.98 702.85 o -10 2 1 43871.58 44639.53 562.54 o -8 2 1 89232.90 90220.07 1168.93 o -6 2 1 71198.77 69275.48 902.26 o -4 2 1 15264.04 16508.82 296.33 o -2 2 1 13941.57 13940.57 289.36 o 0 2 1 3.44 56.24 25.72 o 2 2 1 91390.63 96565.19 1272.75 o 4 2 1 44235.65 45540.72 531.17 o 6 2 1 59412.17 59833.95 696.23 o 8 2 1 118874.43 111603.26 1237.81 o 10 2 1 7497.47 6121.95 159.02 o 12 2 1 30930.46 30153.20 598.50 o 14 2 1 5606.10 5319.36 198.70 o 16 2 1 6.40 157.61 142.87 o 18 2 1 2781.28 2684.63 151.32 o 20 2 1 485.22 742.18 134.26 o 22 2 1 629.51 813.33 196.59 o 24 2 1 95.96 366.52 141.18 o 26 2 1 2874.06 3668.27 729.11 o 28 2 1 4927.33 4776.40 457.98 o -29 3 1 196.05 -69.89 164.29 o -27 3 1 1600.77 1889.21 251.97 o -25 3 1 2398.81 2518.39 221.75 o -23 3 1 363.27 549.25 138.49 o -21 3 1 3644.68 3767.50 222.08 o -19 3 1 117.90 56.65 95.07 o -17 3 1 13495.78 13148.09 287.96 o -15 3 1 37667.52 38282.57 550.09 o -13 3 1 10021.47 10777.55 226.35 o -11 3 1 34841.98 34041.64 561.38 o -9 3 1 653.21 844.17 94.72 o -7 3 1 37552.30 35179.93 441.06 o -5 3 1 54.90 115.40 36.35 o -3 3 1 176226.47 183235.63 1721.65 o -1 3 1 147271.36 147372.91 1824.57 o 1 3 1 3799.45 4068.50 175.68 o 3 3 1 317506.25 313795.59 9991.84 o 5 3 1 45133.13 44479.61 544.15 o 7 3 1 1825.81 1986.23 75.50 o 9 3 1 17811.62 19114.09 362.82 o 11 3 1 44400.44 44702.41 696.11 o 13 3 1 28542.88 27550.47 428.75 o 15 3 1 2522.43 2584.86 166.30 o 17 3 1 25138.85 23858.18 493.44 o 19 3 1 1225.43 1271.13 191.05 o 21 3 1 2753.98 2833.11 208.51 o 23 3 1 9229.34 9890.00 365.73 o 25 3 1 6850.98 7085.29 327.65 o 27 3 1 3617.75 3382.62 317.20 o -28 4 1 11332.89 10832.69 515.55 o -26 4 1 7496.83 7721.44 344.56 o -24 4 1 14008.30 13566.57 430.21 o -22 4 1 16549.74 16183.93 455.11 o -20 4 1 219.70 7.95 225.24 o -18 4 1 3.34 254.39 113.19 o -16 4 1 18347.55 18128.71 464.03 o -14 4 1 24377.28 23842.55 331.16 o -12 4 1 6633.15 7451.86 174.39 o -10 4 1 3599.12 3355.54 107.12 o -8 4 1 73068.95 76357.63 880.11 o -6 4 1 12932.91 11503.57 199.44 o -4 4 1 102833.72 101772.21 1005.37 o -2 4 1 31198.88 29038.79 343.81 o 0 4 1 1121.91 1326.39 77.01 o 2 4 1 8010.89 8662.12 133.84 o 4 4 1 7993.00 7236.62 129.36 o 6 4 1 12555.12 10897.43 219.62 o 8 4 1 18506.54 17655.34 302.78 o 10 4 1 35146.43 35382.67 585.48 o 12 4 1 68762.67 65307.80 910.65 o 14 4 1 40125.90 38855.52 761.75 o 16 4 1 78140.23 74515.76 959.20 o 18 4 1 15289.94 14087.94 498.52 o 20 4 1 745.71 787.54 299.92 o 22 4 1 433.95 627.82 144.71 o 24 4 1 7332.13 6779.59 320.63 o 26 4 1 3352.94 3084.96 256.78 o -27 5 1 1046.72 1302.46 204.19 o -25 5 1 693.97 533.53 162.35 o -23 5 1 334.41 144.32 161.81 o -21 5 1 4.13 121.22 123.04 o -19 5 1 1285.54 1608.85 174.01 o -17 5 1 114.27 317.30 115.70 o -15 5 1 4008.33 3762.50 203.76 o -13 5 1 8074.82 7396.48 353.59 o -11 5 1 14578.14 13915.93 291.21 o -9 5 1 127.22 597.49 154.91 o -7 5 1 4650.41 4759.89 195.14 o -5 5 1 2602.35 3073.32 124.03 o -3 5 1 7382.16 7708.14 226.26 o -1 5 1 2966.40 2767.51 116.50 o 1 5 1 20484.95 20353.74 277.11 o 3 5 1 1644.71 2067.10 106.74 o 5 5 1 9526.52 9843.10 233.51 o 7 5 1 1978.91 2175.60 131.50 o 9 5 1 3404.28 3488.75 239.28 o 11 5 1 160.51 271.93 89.02 o 13 5 1 486.23 505.69 105.05 o 15 5 1 2371.73 2750.08 185.18 o 17 5 1 3199.94 2723.72 193.48 o 19 5 1 8882.76 8773.00 561.06 o 21 5 1 2283.86 2268.04 580.23 o 23 5 1 1483.88 1664.40 255.67 o 25 5 1 540.95 452.90 160.63 o 27 5 1 563.14 915.48 200.70 o -26 6 1 15288.35 14921.88 498.01 o -24 6 1 13530.41 12410.38 1123.16 o -22 6 1 533.15 744.81 164.14 o -20 6 1 44.15 559.82 147.41 o -18 6 1 3673.40 4127.44 237.61 o -16 6 1 316.31 453.92 121.22 o -14 6 1 176.56 111.37 113.35 o -12 6 1 45571.47 45171.59 755.30 o -10 6 1 75598.70 70633.87 858.86 o -8 6 1 23736.76 24031.51 366.41 o -6 6 1 57446.01 56356.89 704.24 o -4 6 1 18493.53 19305.59 314.30 o -2 6 1 4051.41 5338.14 170.38 o 0 6 1 58515.11 57675.97 1458.95 o 2 6 1 51885.74 53839.30 552.19 o 4 6 1 8853.86 9279.53 211.30 o 6 6 1 980.63 965.84 90.42 o 8 6 1 46517.82 44295.40 618.19 o 10 6 1 115116.30 112915.70 1533.88 o 12 6 1 61637.72 58228.85 915.85 o 14 6 1 15406.00 14781.67 386.59 o 16 6 1 19114.36 17667.96 443.80 o 18 6 1 7272.62 7238.88 297.49 o 20 6 1 8101.38 8225.78 331.33 o 22 6 1 1373.05 1537.78 250.80 o 24 6 1 866.50 953.08 243.43 o 26 6 1 7367.84 7400.31 375.15 o -25 7 1 5003.75 5740.35 677.45 o -23 7 1 208.27 795.56 175.55 o -21 7 1 15955.66 17276.83 609.49 o -19 7 1 4873.09 4424.91 256.52 o -17 7 1 22201.05 21472.34 887.07 o -15 7 1 8231.43 8795.51 423.78 o -13 7 1 1696.46 2229.74 363.68 o -11 7 1 2511.53 2443.88 166.01 o -9 7 1 194.01 358.70 111.34 o -7 7 1 7139.30 7054.16 181.43 o -5 7 1 3628.63 4979.74 616.57 o -3 7 1 48711.79 48018.72 575.42 o -1 7 1 92790.43 87745.85 1240.05 o 1 7 1 128122.19 123631.54 1965.05 o 3 7 1 30336.57 31763.23 525.36 o 5 7 1 6629.18 8392.07 275.68 o 7 7 1 3609.95 3141.69 180.99 o 9 7 1 363.94 270.27 94.12 o 11 7 1 673.20 820.40 118.61 o 13 7 1 61.31 527.90 116.10 o 15 7 1 12.95 476.55 256.46 o 17 7 1 6901.29 7237.41 300.50 o 19 7 1 13211.19 13665.14 425.32 o 21 7 1 8851.88 8967.59 363.99 o 23 7 1 253.38 606.43 289.10 o 25 7 1 817.83 763.92 366.73 o -24 8 1 7409.23 8209.16 425.01 o -22 8 1 16615.78 15324.83 625.36 o -20 8 1 8407.70 9436.28 371.80 o -18 8 1 455.17 555.57 149.56 o -16 8 1 13820.88 13854.82 414.24 o -14 8 1 7437.67 8169.85 530.35 o -12 8 1 5007.24 5396.06 246.53 o -10 8 1 504.67 714.87 119.71 o -8 8 1 16963.13 15882.51 387.17 o -6 8 1 49184.52 45407.68 629.37 o -4 8 1 52998.53 51960.73 629.92 o -2 8 1 75313.31 73823.29 1096.68 o 0 8 1 7555.48 6995.20 439.42 o 2 8 1 33620.27 28976.51 472.94 o 4 8 1 10452.15 11516.19 271.36 o 6 8 1 57747.36 54748.09 865.57 o 8 8 1 2212.04 2609.79 397.87 o 10 8 1 1925.31 2607.74 176.65 o 12 8 1 14530.01 14074.72 385.61 o 14 8 1 18947.30 19067.41 473.16 o 16 8 1 14339.28 14075.77 419.70 o 18 8 1 3222.05 3633.82 252.71 o 20 8 1 838.69 1104.08 181.26 o 22 8 1 5451.32 6002.11 374.53 o -23 9 1 4605.82 4368.96 310.86 o -21 9 1 2032.77 2059.37 228.95 o -19 9 1 4593.02 4897.12 293.85 o -17 9 1 6419.18 6087.28 293.40 o -15 9 1 11608.23 9751.22 349.47 o -13 9 1 38011.34 36514.57 715.36 o -11 9 1 7968.67 8250.90 298.93 o -9 9 1 453.18 731.50 152.25 o -7 9 1 22680.30 21355.56 479.16 o -5 9 1 35971.42 33813.23 818.64 o -3 9 1 7057.65 7997.45 228.36 o -1 9 1 139.39 495.37 103.93 o 1 9 1 3639.95 4050.27 204.37 o 3 9 1 31906.69 31123.46 963.64 o 5 9 1 37281.33 37184.02 670.61 o 7 9 1 62550.02 59321.07 1273.49 o 9 9 1 842.45 933.15 133.07 o 11 9 1 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