#------------------------------------------------------------------------------ #$Date: 2013-03-10 17:00:37 +0200 (Sun, 10 Mar 2013) $ #$Revision: 75609 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/72/2237290.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_2237290_Fobs loop_ _publ_author_name 'Foladi, Shahrbano' 'Khazaei, Parivash' 'Attar Gharamaleki, Jafar' 'Notash, Behrouz' 'Rofouei, Mohammad Kazem' _publ_section_title ; Dichloridodi-\m~2~-hydroxido-di-\m~3~-oxido-octaphenyltetratin(IV) dimethyl sulfoxide disolvate ; _journal_coeditor_code CV5369 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m91 _journal_volume 69 _journal_year 2013 _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 93.612 _cell_angle_gamma 90.000 _cell_length_a 11.5207 _cell_length_b 19.3724 _cell_length_c 11.8540 _exptl_crystal_F_000 1360.00 _reflns_d_resolution_high 0.7286 _[local]_cod_data_source_file cv5369Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KH633H in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 336.11 _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 68729.23 72013.62 326.32 o 4 0 0 2181.94 2231.46 244.74 o 6 0 0 30316.65 30455.07 4638.63 o 8 0 0 20072.04 21306.52 107.57 o 10 0 0 5785.31 6036.99 71.31 o 12 0 0 243.48 247.76 59.22 o 14 0 0 198.10 257.43 71.31 o 1 1 0 88349.55 101689.50 2434.74 o 2 1 0 1776.01 1799.62 60.43 o 3 1 0 6494.94 7244.54 843.00 o 4 1 0 7413.21 7269.89 390.25 o 5 1 0 6486.04 6784.48 422.90 o 6 1 0 1729.25 1862.20 133.10 o 7 1 0 22691.53 22776.26 1793.28 o 8 1 0 44.50 36.10 25.97 o 9 1 0 7466.16 7102.24 77.96 o 10 1 0 1239.80 1173.15 29.91 o 11 1 0 467.26 504.00 31.28 o 12 1 0 26.60 54.58 39.68 o 13 1 0 97.60 60.86 90.65 o 14 1 0 1196.27 1171.80 53.12 o 15 1 0 479.44 454.42 34.92 o 0 2 0 40034.76 49051.50 389.28 o 1 2 0 1249.19 1464.06 44.73 o 2 2 0 38242.97 45009.71 238.10 o 3 2 0 5490.11 5492.57 595.24 o 4 2 0 0.83 35.36 24.03 o 5 2 0 522.75 604.22 45.60 o 6 2 0 2407.75 2281.49 120.87 o 7 2 0 4964.47 4958.95 340.98 o 8 2 0 8039.07 7957.86 636.78 o 9 2 0 11661.74 11020.16 875.96 o 10 2 0 5911.11 6022.01 66.47 o 11 2 0 429.09 356.81 56.80 o 12 2 0 1190.36 1182.15 93.06 o 13 2 0 938.19 976.20 99.34 o 14 2 0 14.86 46.81 41.13 o 15 2 0 1934.04 2216.64 119.85 o 1 3 0 1617.48 1709.04 42.29 o 2 3 0 5770.18 5868.36 66.03 o 3 3 0 2042.61 2268.55 61.64 o 4 3 0 1919.30 1891.54 200.85 o 5 3 0 132.74 103.04 25.76 o 6 3 0 5050.08 5107.71 334.98 o 7 3 0 65.27 100.87 33.48 o 8 3 0 7663.50 7428.13 524.15 o 9 3 0 274.38 258.00 31.55 o 10 3 0 2956.29 2839.47 224.09 o 11 3 0 1720.36 1521.91 31.59 o 12 3 0 260.06 204.28 33.39 o 13 3 0 994.78 956.73 57.43 o 14 3 0 2020.56 2132.21 116.85 o 15 3 0 43.27 30.18 52.14 o 0 4 0 35366.57 41989.41 365.00 o 1 4 0 5009.85 5633.71 96.99 o 2 4 0 23393.42 27803.13 405.01 o 3 4 0 6380.24 6845.55 83.39 o 4 4 0 229.86 167.54 26.68 o 5 4 0 22070.47 21885.06 1263.70 o 6 4 0 18238.01 17843.41 1001.43 o 7 4 0 17402.45 16854.64 1076.38 o 8 4 0 3200.39 2970.10 178.20 o 9 4 0 4368.65 4100.37 337.96 o 10 4 0 887.07 910.69 95.01 o 11 4 0 2.03 -8.00 28.54 o 12 4 0 3420.17 3484.30 244.39 o 13 4 0 1039.43 1079.30 52.70 o 14 4 0 1222.25 1135.89 63.48 o 15 4 0 1534.34 1345.82 102.99 o 1 5 0 65332.63 72897.11 322.70 o 2 5 0 12326.69 13263.53 245.78 o 3 5 0 475.73 586.99 48.34 o 4 5 0 23046.86 24218.51 1722.49 o 5 5 0 13622.29 12992.36 686.28 o 6 5 0 3145.83 3052.22 224.93 o 7 5 0 20837.89 20508.03 1241.66 o 8 5 0 586.87 619.17 58.20 o 9 5 0 2694.17 2673.38 212.24 o 10 5 0 3309.65 3260.62 276.09 o 11 5 0 689.35 621.96 44.66 o 12 5 0 2578.83 2551.25 236.20 o 13 5 0 1393.78 1396.92 80.57 o 14 5 0 895.93 868.78 49.33 o 15 5 0 159.44 129.41 47.04 o 0 6 0 627.59 601.01 44.91 o 1 6 0 20719.35 22083.22 666.86 o 2 6 0 23131.58 24921.80 836.59 o 3 6 0 61595.67 66230.42 223.59 o 4 6 0 443.03 536.72 38.03 o 5 6 0 19915.36 19560.99 978.03 o 6 6 0 5048.96 5287.45 290.29 o 7 6 0 2549.94 2697.88 172.88 o 8 6 0 8112.38 8393.97 531.54 o 9 6 0 2229.79 2322.39 148.64 o 10 6 0 169.06 158.57 23.72 o 11 6 0 3493.42 3449.46 216.29 o 12 6 0 135.10 129.27 39.43 o 13 6 0 1460.60 1396.49 115.99 o 14 6 0 136.33 98.73 41.02 o 15 6 0 103.87 130.10 46.12 o 1 7 0 17224.16 19498.16 605.94 o 2 7 0 23244.02 25433.70 286.44 o 3 7 0 4991.00 5605.28 297.92 o 4 7 0 32310.32 31913.83 2368.99 o 5 7 0 1994.36 1942.10 90.42 o 6 7 0 5738.02 5831.55 317.62 o 7 7 0 698.69 708.80 41.50 o 8 7 0 3376.58 3274.28 208.81 o 9 7 0 1601.05 1567.19 99.43 o 10 7 0 6814.67 6793.55 457.22 o 11 7 0 844.83 902.66 87.17 o 12 7 0 1742.11 1604.11 122.29 o 13 7 0 81.92 110.47 33.22 o 14 7 0 179.08 174.85 39.77 o 15 7 0 3.99 -12.55 44.21 o 0 8 0 267.88 361.64 38.87 o 1 8 0 5369.11 5779.66 170.23 o 2 8 0 11073.73 12693.70 74.10 o 3 8 0 40675.68 42753.61 3054.75 o 4 8 0 3512.22 3246.99 179.16 o 5 8 0 13787.21 13379.80 711.45 o 6 8 0 4317.61 4305.96 239.09 o 7 8 0 2106.95 1990.32 100.46 o 8 8 0 163.05 219.33 24.16 o 9 8 0 369.33 403.89 26.40 o 10 8 0 3017.72 3072.80 200.61 o 11 8 0 664.08 746.24 58.98 o 12 8 0 3349.63 3121.90 184.93 o 13 8 0 93.33 89.85 34.82 o 14 8 0 1058.67 885.19 55.30 o 15 8 0 28.22 30.22 85.81 o 1 9 0 1074.33 986.98 31.29 o 2 9 0 30.18 39.17 28.27 o 3 9 0 2574.50 3166.01 229.64 o 4 9 0 979.23 970.98 67.12 o 5 9 0 2859.93 2795.86 144.03 o 6 9 0 286.35 352.30 20.37 o 7 9 0 713.53 795.79 43.68 o 8 9 0 436.31 455.66 30.22 o 9 9 0 2863.81 2866.07 175.36 o 10 9 0 0.50 4.34 27.32 o 11 9 0 5132.04 4970.60 329.18 o 12 9 0 0.06 24.32 28.42 o 13 9 0 2386.73 2218.78 112.34 o 14 9 0 0.19 -35.10 35.10 o 0 10 0 1.39 27.14 32.50 o 1 10 0 2294.07 2514.57 75.36 o 2 10 0 359.22 410.93 41.45 o 3 10 0 9532.62 10156.08 323.30 o 4 10 0 7778.71 7352.68 300.27 o 5 10 0 1687.15 1506.19 70.07 o 6 10 0 1313.82 1201.80 67.03 o 7 10 0 17.68 25.01 22.81 o 8 10 0 260.30 259.16 24.24 o 9 10 0 1325.70 1275.86 63.97 o 10 10 0 7449.36 7028.16 425.09 o 11 10 0 376.65 411.86 38.55 o 12 10 0 3324.81 3110.96 219.80 o 13 10 0 56.18 100.04 36.03 o 14 10 0 1067.07 931.96 97.38 o 1 11 0 3249.36 3552.66 148.86 o 2 11 0 21692.38 23900.19 145.03 o 3 11 0 5520.51 5046.24 415.01 o 4 11 0 23412.62 22665.48 948.56 o 5 11 0 220.38 233.00 23.03 o 6 11 0 2468.17 2265.37 121.42 o 7 11 0 133.01 161.00 23.72 o 8 11 0 218.18 181.20 25.46 o 9 11 0 3239.89 3123.82 183.03 o 10 11 0 1845.91 1863.55 77.49 o 11 11 0 1595.26 1462.60 87.92 o 12 11 0 658.69 595.69 35.34 o 13 11 0 319.83 300.09 38.49 o 14 11 0 5.63 36.78 43.05 o 0 12 0 27404.89 28734.62 204.25 o 1 12 0 1721.24 1706.64 104.54 o 2 12 0 17263.02 18251.17 130.53 o 3 12 0 22224.84 20475.28 1431.83 o 4 12 0 4835.17 4686.42 226.55 o 5 12 0 12267.36 11637.58 502.55 o 6 12 0 615.93 640.36 28.78 o 7 12 0 725.41 664.26 42.62 o 8 12 0 4658.67 4384.48 209.00 o 9 12 0 2000.37 1894.76 102.89 o 10 12 0 1563.61 1495.71 77.79 o 11 12 0 2165.89 2141.80 124.38 o 12 12 0 400.63 363.36 36.40 o 13 12 0 301.34 334.01 43.31 o 14 12 0 0.29 26.88 67.68 o 1 13 0 13005.48 10132.10 1127.80 o 2 13 0 9164.68 8643.04 542.75 o 3 13 0 1796.85 1752.50 105.69 o 4 13 0 9377.95 8660.82 695.36 o 5 13 0 1709.86 1555.47 64.66 o 6 13 0 3113.58 2924.97 143.33 o 7 13 0 8713.90 8107.84 342.71 o 8 13 0 100.03 64.33 25.72 o 9 13 0 1190.07 1104.16 47.93 o 10 13 0 1208.60 1219.27 61.75 o 11 13 0 22.91 42.88 30.90 o 12 13 0 1267.62 1184.41 84.26 o 13 13 0 437.30 487.31 37.68 o 0 14 0 6517.12 6370.67 305.17 o 1 14 0 873.75 853.12 42.00 o 2 14 0 3009.22 2934.09 147.18 o 3 14 0 3429.56 3311.34 256.90 o 4 14 0 1302.12 1100.84 84.84 o 5 14 0 4706.49 4377.16 285.63 o 6 14 0 4496.93 4248.83 152.35 o 7 14 0 1020.40 987.33 46.30 o 8 14 0 3083.18 3047.33 152.09 o 9 14 0 421.87 417.02 30.35 o 10 14 0 23.29 20.79 29.11 o 11 14 0 86.12 91.06 35.28 o 12 14 0 223.06 274.51 39.11 o 13 14 0 465.85 422.03 43.72 o 1 15 0 2.23 18.13 20.29 o 2 15 0 6.97 15.52 26.53 o 3 15 0 652.10 655.46 50.51 o 4 15 0 1.09 -18.00 23.96 o 5 15 0 628.09 632.83 56.86 o 6 15 0 1442.96 1278.04 84.73 o 7 15 0 1604.75 1544.61 81.94 o 8 15 0 2395.19 2278.30 134.75 o 9 15 0 60.10 35.31 31.00 o 10 15 0 779.11 769.30 34.39 o 11 15 0 646.51 601.53 44.06 o 12 15 0 72.97 75.11 40.01 o 13 15 0 278.87 310.92 54.32 o 0 16 0 1401.14 1238.10 177.06 o 1 16 0 4.68 -1.79 23.32 o 2 16 0 716.20 644.82 42.03 o 3 16 0 456.05 439.89 29.61 o 4 16 0 86.88 87.80 25.50 o 5 16 0 785.15 758.28 56.80 o 6 16 0 137.22 105.94 30.56 o 7 16 0 3704.26 3604.49 316.88 o 8 16 0 1001.00 935.61 48.45 o 9 16 0 3245.66 3039.72 133.54 o 10 16 0 374.53 392.62 35.87 o 11 16 0 671.89 600.42 41.51 o 12 16 0 358.31 354.68 43.57 o 1 17 0 8384.05 7661.29 416.75 o 2 17 0 448.60 434.42 40.04 o 3 17 0 326.19 326.87 30.27 o 4 17 0 80.94 60.14 26.45 o 5 17 0 828.05 728.82 72.94 o 6 17 0 3.14 13.52 33.90 o 7 17 0 4261.58 4025.57 362.86 o 8 17 0 909.54 863.91 88.82 o 9 17 0 1951.39 1968.60 88.09 o 10 17 0 349.73 247.57 36.81 o 11 17 0 672.26 611.88 54.68 o 12 17 0 77.88 130.32 47.17 o 0 18 0 17210.51 15474.17 975.35 o 1 18 0 167.45 186.00 32.27 o 2 18 0 9842.18 9113.20 529.65 o 3 18 0 0.34 -6.21 30.90 o 4 18 0 3.38 18.06 31.17 o 5 18 0 54.64 56.58 32.96 o 6 18 0 4238.18 4052.67 315.12 o 7 18 0 307.06 303.99 35.47 o 8 18 0 3787.86 3604.45 306.33 o 9 18 0 46.66 31.04 40.50 o 10 18 0 791.95 698.47 41.32 o 11 18 0 1.42 56.42 46.39 o 1 19 0 13636.24 12980.75 486.07 o 2 19 0 29.36 63.41 34.13 o 3 19 0 1347.34 1230.60 85.80 o 4 19 0 82.90 75.60 33.38 o 5 19 0 468.14 494.46 34.64 o 6 19 0 11.97 32.13 31.39 o 7 19 0 2646.45 2513.41 257.69 o 8 19 0 234.43 312.49 37.34 o 9 19 0 1258.65 1171.62 106.37 o 10 19 0 237.35 209.59 43.69 o 11 19 0 126.78 96.69 113.61 o 0 20 0 7742.76 7420.82 532.72 o 1 20 0 315.65 379.44 47.59 o 2 20 0 2306.31 2266.37 75.44 o 3 20 0 1687.65 1669.06 119.65 o 4 20 0 538.72 462.70 43.82 o 5 20 0 404.28 437.14 46.92 o 6 20 0 560.49 502.70 68.10 o 7 20 0 116.09 94.73 38.59 o 8 20 0 801.08 836.08 76.41 o 9 20 0 215.91 259.23 47.14 o 10 20 0 597.16 550.72 62.01 o 1 21 0 140.65 153.79 32.32 o 2 21 0 534.66 493.41 34.54 o 3 21 0 101.49 101.44 35.51 o 4 21 0 79.18 60.19 35.76 o 5 21 0 11.44 61.67 38.29 o 6 21 0 241.11 208.45 39.53 o 7 21 0 29.12 81.61 40.93 o 8 21 0 838.63 760.43 77.54 o 9 21 0 267.86 287.26 49.23 o 0 22 0 35.47 105.15 56.80 o 1 22 0 5.10 11.32 34.22 o 2 22 0 3.30 4.09 29.54 o 3 22 0 76.02 86.90 32.90 o 4 22 0 65.60 62.19 38.75 o 5 22 0 416.60 343.74 48.26 o 6 22 0 312.33 303.19 40.93 o 7 22 0 674.54 643.33 44.44 o 8 22 0 34.82 59.08 40.78 o 1 23 0 456.90 456.80 36.83 o 2 23 0 469.38 478.43 43.61 o 3 23 0 0.05 -24.45 40.24 o 4 23 0 1258.60 1249.42 42.17 o 5 23 0 445.16 373.52 44.58 o 6 23 0 1330.82 1215.52 124.41 o 7 23 0 752.24 671.37 41.37 o 0 24 0 483.22 506.41 65.26 o 1 24 0 353.47 303.38 49.55 o 2 24 0 59.71 84.15 42.26 o 3 24 0 1767.72 1823.22 108.33 o 4 24 0 174.19 150.95 44.92 o 5 24 0 1715.67 1690.84 86.03 o 6 24 0 551.17 607.23 48.12 o 1 25 0 135.23 138.64 45.38 o 2 25 0 1275.34 1197.46 87.05 o 3 25 0 40.27 -7.89 39.42 o 4 25 0 1857.94 1947.86 190.50 o 5 25 0 0.23 41.33 40.51 o 0 26 0 7.80 79.77 72.52 o 1 26 0 130.30 173.63 55.74 o 2 26 0 133.12 127.32 50.54 o 3 26 0 1073.79 1016.14 70.65 o -15 0 1 14.91 16.92 71.31 o -13 0 1 1150.66 1122.80 49.55 o -11 0 1 4782.94 4730.49 67.68 o -9 0 1 4847.32 4910.57 58.01 o -7 0 1 598.48 686.49 36.26 o -5 0 1 41747.13 45965.72 177.67 o 1 0 1 5029.99 6545.51 135.97 o 7 0 1 18596.75 18049.73 2098.74 o 9 0 1 3738.82 3506.17 61.64 o 11 0 1 12.28 60.43 51.97 o 13 0 1 5.73 19.64 54.99 o 15 0 1 123.78 107.41 40.59 o -15 1 1 119.19 143.23 52.14 o -14 1 1 305.64 291.94 50.76 o -13 1 1 483.13 451.24 38.85 o -12 1 1 3643.92 3502.70 50.84 o -11 1 1 16.78 32.19 36.99 o -10 1 1 9158.46 9185.73 128.11 o -9 1 1 588.37 607.87 36.31 o -8 1 1 10362.42 10620.86 174.64 o -7 1 1 778.73 704.08 62.80 o -6 1 1 20.53 49.26 23.46 o -5 1 1 3023.87 2904.82 191.02 o -4 1 1 44193.11 46795.65 2030.92 o -3 1 1 385.39 389.60 20.92 o -2 1 1 45895.85 46886.12 2033.28 o -1 1 1 6524.03 6878.38 321.66 o 0 1 1 34452.10 33619.16 731.03 o 1 1 1 3723.22 4112.39 215.08 o 2 1 1 2167.23 2936.91 82.19 o 3 1 1 290.82 372.25 49.55 o 6 1 1 9969.11 9374.11 836.96 o 7 1 1 544.25 452.72 25.12 o 8 1 1 1031.48 1156.76 130.78 o 9 1 1 56.70 70.73 26.35 o 10 1 1 22.92 1.75 35.46 o 11 1 1 660.88 624.36 57.37 o 12 1 1 175.10 174.51 34.88 o 13 1 1 1803.85 1907.86 95.77 o 14 1 1 34.86 -3.27 29.52 o 15 1 1 564.56 571.94 36.98 o -15 2 1 165.75 189.21 42.03 o -14 2 1 0.52 -3.42 45.72 o -13 2 1 1638.70 1489.39 41.75 o -12 2 1 2074.61 2071.35 46.53 o -11 2 1 2144.47 2243.21 44.42 o -10 2 1 1972.67 1975.58 36.82 o -9 2 1 425.63 468.07 58.62 o -8 2 1 112.90 92.66 25.27 o -7 2 1 32.02 64.68 27.09 o -6 2 1 3710.83 3456.36 225.39 o 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51.36 16.95 o -2 3 1 8984.51 11043.79 467.42 o -1 3 1 8644.95 8140.49 390.98 o 0 3 1 140.81 152.79 20.99 o 1 3 1 5055.01 4098.28 55.13 o 2 3 1 492.20 631.29 47.62 o 3 3 1 153.57 186.07 28.49 o 4 3 1 3496.55 3843.37 68.89 o 5 3 1 21632.48 24521.74 1278.10 o 6 3 1 63.46 118.60 27.49 o 7 3 1 11194.03 11822.07 1201.46 o 8 3 1 2171.61 2365.12 198.48 o 9 3 1 945.43 937.60 76.15 o 10 3 1 2308.62 2294.45 164.33 o 11 3 1 1287.00 1342.87 110.08 o 12 3 1 954.79 988.89 35.80 o 13 3 1 3759.37 3696.14 220.54 o 14 3 1 315.07 294.06 36.67 o 15 3 1 1131.18 1016.65 61.06 o -15 4 1 975.13 917.56 90.36 o -14 4 1 45.12 70.30 32.92 o -13 4 1 372.48 452.28 68.29 o -12 4 1 1002.22 910.52 42.91 o -11 4 1 321.55 311.46 34.10 o -10 4 1 3553.75 3228.93 277.29 o -9 4 1 4330.86 4002.60 376.10 o -8 4 1 5829.95 5901.38 465.54 o -7 4 1 9165.20 8766.02 605.64 o -6 4 1 3163.08 3300.29 252.49 o -5 4 1 338.66 396.97 20.93 o -4 4 1 1467.28 1547.29 68.83 o -3 4 1 43.22 149.80 20.35 o -2 4 1 20.33 113.03 18.16 o -1 4 1 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