#------------------------------------------------------------------------------ #$Date: 2013-03-10 17:00:37 +0200 (Sun, 10 Mar 2013) $ #$Revision: 75609 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/73/2237323.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_2237323_Fobs loop_ _publ_author_name 'N\"arhi, Sari M.' 'Oilunkaniemi, Raija' 'Laitinen, Risto S.' _publ_section_title ; Tetrabromido[4-(triphenylphosphanyloxy)butyl]tellurium acetonitrile monosolvate ; _journal_coeditor_code HB7012 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m88 _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 94.922 _cell_angle_gamma 90.000 _cell_length_a 9.3195 _cell_length_b 13.8994 _cell_length_c 21.9618 _exptl_crystal_F_000 1568.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file hb7012Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' autoa in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 450.41 _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 66996.30 69649.88 2787.76 o 4 0 0 183.91 208.64 87.63 o 6 0 0 26866.99 28420.63 1709.07 o 8 0 0 1640.00 1493.68 128.20 o 1 1 0 1857.38 2176.62 102.75 o 2 1 0 5141.39 4826.67 296.69 o 3 1 0 19922.41 19863.46 985.83 o 4 1 0 15467.30 13719.47 1603.80 o 5 1 0 6099.78 6387.16 228.68 o 6 1 0 39317.19 41040.45 1656.63 o 7 1 0 15172.80 16447.04 577.36 o 8 1 0 8.80 -85.96 85.96 o 9 1 0 3.14 -22.39 104.49 o 10 1 0 514.95 468.77 166.92 o 11 1 0 82.61 -4.17 146.71 o 1 2 0 11343.07 11253.92 336.52 o 2 2 0 39936.64 41780.07 1262.99 o 3 2 0 293.09 317.80 49.83 o 4 2 0 477.58 525.04 110.39 o 5 2 0 5466.31 4943.70 266.08 o 6 2 0 8924.86 8486.17 434.33 o 7 2 0 570.64 652.43 62.58 o 8 2 0 2568.56 2415.40 153.86 o 9 2 0 5035.81 5365.01 394.97 o 1 3 0 10452.04 10135.78 377.55 o 2 3 0 11077.35 10965.18 298.29 o 3 3 0 907.56 1042.34 69.63 o 4 3 0 7689.29 8577.83 326.20 o 5 3 0 2633.84 2172.29 179.54 o 6 3 0 5877.41 6119.30 241.75 o 7 3 0 11731.10 10068.49 751.34 o 8 3 0 10509.63 12256.41 462.03 o 9 3 0 7210.73 8125.76 714.64 o 10 3 0 2582.73 3068.48 522.98 o 0 4 0 3667.86 3895.52 184.98 o 1 4 0 430.44 343.22 38.30 o 2 4 0 4024.40 3711.91 128.78 o 3 4 0 9424.12 8986.37 343.26 o 4 4 0 29892.28 26427.85 6102.90 o 5 4 0 3142.70 3359.15 315.63 o 6 4 0 22278.80 20904.85 801.44 o 7 4 0 3587.13 3837.87 367.63 o 8 4 0 5776.41 6238.85 1114.34 o 9 4 0 0.31 18.06 92.33 o 10 4 0 1612.97 1518.08 744.85 o 1 5 0 554.20 478.77 30.39 o 2 5 0 5544.50 5003.03 216.41 o 3 5 0 16387.91 16076.73 464.15 o 4 5 0 13397.11 14240.74 508.59 o 5 5 0 463.40 612.17 65.58 o 6 5 0 559.20 316.86 123.47 o 7 5 0 20.90 421.61 417.18 o 8 5 0 22.70 52.09 300.37 o 9 5 0 9970.80 2537.35 1484.00 o 10 5 0 3256.85 2997.03 1442.87 o 0 6 0 604.33 546.01 92.38 o 1 6 0 2927.39 2880.85 76.75 o 2 6 0 1652.90 2356.75 94.92 o 3 6 0 107413.30 125705.46 5432.10 o 4 6 0 3632.31 3281.95 241.64 o 5 6 0 5089.77 5502.78 493.00 o 6 6 0 11275.15 11045.34 492.70 o 7 6 0 1212.12 1567.62 249.39 o 8 6 0 301.17 138.04 150.56 o 9 6 0 239.47 285.77 72.04 o 10 6 0 36.25 263.87 143.58 o 1 7 0 8565.94 8446.07 178.96 o 2 7 0 4700.35 4285.96 118.32 o 3 7 0 23740.72 20290.92 1324.75 o 4 7 0 11433.58 12085.39 312.18 o 5 7 0 2700.38 2274.49 277.31 o 6 7 0 272.29 310.32 145.27 o 7 7 0 386.53 569.52 229.86 o 8 7 0 39.29 -35.50 94.08 o 9 7 0 3206.81 3262.65 258.09 o 10 7 0 640.58 910.81 185.36 o 1 8 0 3703.83 4126.82 116.31 o 2 8 0 4208.14 3961.01 379.15 o 3 8 0 5668.23 5764.40 272.97 o 4 8 0 6429.38 6796.15 248.59 o 5 8 0 2190.71 2128.13 217.59 o 6 8 0 6140.83 6333.47 783.51 o 7 8 0 376.00 572.42 115.14 o 8 8 0 2145.87 1684.19 318.53 o 9 8 0 324.33 261.21 123.13 o 1 9 0 3892.40 4141.47 138.18 o 2 9 0 172.72 162.19 50.46 o 3 9 0 671.95 722.72 103.98 o 4 9 0 3134.61 2999.48 144.90 o 5 9 0 18053.43 19169.89 619.43 o 6 9 0 212.28 202.25 137.08 o 7 9 0 1563.33 1663.66 118.02 o 8 9 0 1415.55 1482.60 233.12 o 9 9 0 1898.73 2200.87 424.76 o 0 10 0 16.25 18.50 73.01 o 1 10 0 4048.18 3634.81 316.42 o 2 10 0 147.53 172.17 60.84 o 3 10 0 14.89 94.58 56.07 o 4 10 0 69.79 0.14 57.44 o 5 10 0 669.88 580.52 82.99 o 6 10 0 1107.37 1056.06 120.64 o 7 10 0 146.12 55.66 85.30 o 8 10 0 4741.32 4796.19 464.22 o 1 11 0 4214.63 4823.06 241.72 o 2 11 0 2016.23 2166.04 102.21 o 3 11 0 4065.07 4129.11 142.20 o 4 11 0 192.49 320.32 66.97 o 5 11 0 178.55 203.79 150.03 o 6 11 0 7235.36 8085.83 696.93 o 7 11 0 1937.05 1987.24 181.49 o 8 11 0 57.93 138.02 220.07 o 0 12 0 38566.99 42078.26 5061.80 o 1 12 0 432.35 226.94 95.71 o 2 12 0 5492.11 6136.04 207.84 o 3 12 0 142.74 33.16 79.19 o 4 12 0 334.99 215.29 60.01 o 5 12 0 1518.57 1631.46 110.50 o 6 12 0 3562.73 3445.70 198.77 o 7 12 0 2140.73 1961.84 237.09 o 1 13 0 14065.42 16092.29 1183.00 o 2 13 0 2172.22 2010.59 308.81 o 3 13 0 49.77 158.23 107.81 o 4 13 0 3209.11 3382.05 235.31 o 5 13 0 131.36 103.71 108.37 o 6 13 0 3203.34 3425.55 246.71 o 0 14 0 7899.57 7724.56 494.36 o 1 14 0 2712.58 1944.29 282.08 o 2 14 0 7327.24 8392.03 728.91 o 3 14 0 1396.87 1865.35 156.84 o 4 14 0 343.90 164.28 218.71 o 5 14 0 3806.47 3769.23 329.17 o 2 15 0 1953.91 2117.91 227.28 o 3 15 0 129.22 63.97 205.13 o 1 16 0 103.55 101.54 103.69 o -9 0 1 5569.48 6678.41 555.87 o -3 0 1 218.19 196.22 44.47 o -1 0 1 31704.31 29646.32 2225.95 o 3 0 1 36253.73 34474.39 2004.00 o 5 0 1 35169.86 37459.40 1528.39 o 7 0 1 2108.83 2007.29 408.16 o 9 0 1 54.00 198.56 147.06 o -11 1 1 188.39 294.30 125.11 o -10 1 1 147.04 513.17 154.72 o -9 1 1 215.01 326.16 111.32 o -8 1 1 17.84 28.47 155.62 o -7 1 1 447.68 548.44 124.16 o -6 1 1 8472.65 8153.23 411.55 o -5 1 1 17.98 15.86 47.63 o -4 1 1 12468.29 11484.05 441.39 o -3 1 1 3083.79 3394.29 179.86 o -2 1 1 34796.95 29492.21 1717.93 o 1 1 1 37890.55 20994.77 1712.26 o 2 1 1 399.90 552.74 52.50 o 3 1 1 705.76 780.35 76.15 o 4 1 1 492.88 547.25 61.83 o 5 1 1 57530.89 64662.09 3276.31 o 6 1 1 13916.72 13893.81 1160.62 o 7 1 1 30924.83 38081.06 4825.87 o 8 1 1 8243.13 8362.51 586.88 o 9 1 1 356.37 384.42 235.93 o 10 1 1 273.69 89.71 150.90 o -10 2 1 275.95 176.98 136.65 o -9 2 1 4825.20 4898.81 231.88 o -8 2 1 13780.63 13855.40 1282.76 o -7 2 1 9805.30 10235.04 433.94 o -6 2 1 1092.77 1249.78 190.03 o -5 2 1 972.57 982.56 71.61 o -4 2 1 40.74 180.64 53.10 o -3 2 1 10629.15 11758.03 448.83 o -2 2 1 86262.76 90026.30 6379.25 o -1 2 1 15011.62 13986.51 430.30 o 0 2 1 1533.26 1811.65 49.89 o 1 2 1 22608.93 21627.04 566.38 o 2 2 1 19412.04 18133.88 485.78 o 3 2 1 109.97 15.32 48.60 o 4 2 1 1184.05 1059.32 98.38 o 5 2 1 6703.68 5527.18 377.75 o 6 2 1 13198.54 11717.19 1399.13 o 7 2 1 7821.44 7158.67 531.96 o 8 2 1 3994.75 3435.19 214.60 o 9 2 1 156.33 318.13 116.82 o 10 2 1 129.60 189.48 149.15 o -10 3 1 1698.27 1456.61 371.49 o -9 3 1 8.56 46.93 153.66 o -8 3 1 10027.07 10032.88 2036.54 o -7 3 1 92.77 235.73 127.96 o -6 3 1 13715.82 13659.52 968.93 o -5 3 1 2916.61 3116.51 112.10 o -4 3 1 1542.34 1746.96 217.88 o -3 3 1 2439.05 2198.93 90.44 o -2 3 1 56100.02 58422.57 4115.52 o -1 3 1 29256.10 27167.15 1527.29 o 0 3 1 9140.68 8286.56 308.01 o 1 3 1 25355.96 25438.01 1201.20 o 2 3 1 5353.27 4770.28 137.02 o 3 3 1 2987.35 2948.65 213.92 o 4 3 1 28.38 172.19 56.92 o 5 3 1 1468.44 2086.93 252.83 o 6 3 1 2825.44 2748.78 223.03 o 7 3 1 7988.36 7721.32 585.54 o 8 3 1 8862.89 9589.78 930.32 o 9 3 1 3974.04 3624.40 337.29 o 10 3 1 3199.25 3390.22 231.82 o -10 4 1 9750.73 11102.86 3997.15 o -9 4 1 2842.84 2707.23 456.43 o -8 4 1 1566.10 1612.38 351.34 o -7 4 1 458.18 271.26 210.92 o -6 4 1 9827.35 9746.37 281.75 o -5 4 1 49474.93 43941.95 14732.51 o -4 4 1 45525.57 45378.93 1648.39 o -3 4 1 913.73 929.75 74.82 o -1 4 1 2219.80 1941.33 92.41 o 0 4 1 4072.96 4015.18 160.93 o 1 4 1 324.05 271.34 52.53 o 2 4 1 4853.70 4584.87 198.22 o 3 4 1 208.58 493.11 69.20 o 4 4 1 1091.58 1010.30 144.11 o 5 4 1 6712.27 6032.57 589.58 o 6 4 1 90.40 8.34 90.74 o 7 4 1 189.12 120.14 61.54 o 8 4 1 2793.67 3017.80 219.59 o 9 4 1 4260.43 4006.42 487.34 o 10 4 1 2004.78 2018.27 792.36 o -10 5 1 2052.32 1438.94 836.75 o -9 5 1 38.94 34.07 148.80 o -8 5 1 2822.95 2897.13 240.58 o -7 5 1 10500.60 10682.28 484.63 o -6 5 1 4623.46 5261.61 260.27 o -5 5 1 32224.41 33943.15 2022.28 o -4 5 1 8720.72 8560.13 432.60 o -3 5 1 344.33 639.44 131.29 o -2 5 1 3590.23 3335.36 178.93 o -1 5 1 535.84 547.22 48.32 o 0 5 1 1106.01 1132.19 52.54 o 1 5 1 24813.48 23538.64 743.94 o 2 5 1 94608.66 98402.07 4723.26 o 3 5 1 7477.98 8179.64 401.28 o 4 5 1 24620.84 24717.73 1026.87 o 5 5 1 8416.80 10310.02 666.19 o 6 5 1 121.00 185.94 54.50 o 8 5 1 5315.33 5216.53 1506.94 o 9 5 1 563.83 666.67 106.07 o 10 5 1 4383.63 5299.82 510.60 o -10 6 1 4626.15 4712.70 554.58 o -9 6 1 138.13 -5.90 102.36 o -8 6 1 0.63 71.09 61.29 o -7 6 1 85.37 269.16 70.32 o -6 6 1 26.57 124.09 52.67 o -5 6 1 491.82 419.41 100.00 o -4 6 1 56901.18 57834.00 1999.46 o -3 6 1 6817.73 7185.28 375.94 o -2 6 1 44264.52 46508.20 1478.79 o -1 6 1 8042.14 7930.22 247.19 o 0 6 1 8431.86 8615.84 293.12 o 1 6 1 17.94 172.29 96.13 o 2 6 1 2223.77 2308.50 76.07 o 3 6 1 4559.23 4391.35 326.39 o 4 6 1 33275.66 33375.58 912.22 o 5 6 1 19.23 -20.16 105.34 o 6 6 1 47.43 181.76 58.94 o 7 6 1 95.88 82.60 95.52 o 8 6 1 4477.33 5093.55 1461.69 o 10 6 1 555.27 237.52 186.75 o -10 7 1 465.90 565.77 169.35 o -8 7 1 132.06 41.72 150.54 o -7 7 1 2477.36 925.67 543.98 o -6 7 1 205.89 307.67 92.05 o -5 7 1 456.93 495.87 55.98 o -4 7 1 2538.60 2495.85 238.19 o -3 7 1 16363.43 16073.28 399.99 o -2 7 1 3860.68 4184.53 214.04 o -1 7 1 3571.00 3530.46 264.99 o 0 7 1 22053.91 22476.43 1063.59 o 1 7 1 2672.74 2575.21 215.18 o 2 7 1 100231.04 108486.55 2972.03 o 3 7 1 21893.50 22778.64 633.88 o 4 7 1 24793.50 25158.97 865.45 o 5 7 1 2113.59 2343.29 204.78 o 6 7 1 85.34 150.47 134.64 o 7 7 1 187.64 233.01 60.98 o 8 7 1 6886.22 7231.72 588.98 o 9 7 1 4.58 -101.42 104.65 o -9 8 1 3095.94 3171.09 425.25 o -8 8 1 529.13 392.97 118.24 o -7 8 1 1237.12 1432.12 228.25 o -6 8 1 15833.31 17130.20 664.53 o -5 8 1 19532.60 10205.38 1464.57 o -4 8 1 25921.98 25982.75 1390.79 o -3 8 1 6631.80 6585.87 397.75 o -2 8 1 12713.00 13309.80 711.07 o -1 8 1 302.62 432.96 97.72 o 0 8 1 2951.37 2688.35 97.68 o 1 8 1 4668.22 5038.67 138.02 o 2 8 1 5497.58 5701.52 246.61 o 3 8 1 11885.08 12673.98 473.19 o 4 8 1 47.15 45.30 51.79 o 5 8 1 12869.13 12911.04 498.15 o 6 8 1 50.93 81.44 89.17 o 7 8 1 497.27 593.06 96.84 o 8 8 1 1306.65 1603.27 184.06 o 9 8 1 6035.54 5785.49 588.90 o -9 9 1 1501.33 1645.78 210.16 o -8 9 1 2268.98 2522.57 212.61 o -7 9 1 389.54 441.43 185.17 o -6 9 1 1147.20 1217.74 152.74 o -4 9 1 705.20 725.71 72.93 o -3 9 1 6008.24 6151.03 173.13 o -2 9 1 537.90 510.20 49.50 o -1 9 1 56.11 -10.17 61.23 o 0 9 1 4736.96 4674.34 253.08 o 1 9 1 610.75 754.97 97.22 o 2 9 1 275.77 378.40 59.93 o 3 9 1 3206.77 3221.31 129.01 o 4 9 1 4910.77 4368.01 377.30 o 5 9 1 1947.19 1904.76 120.71 o 6 9 1 64.29 158.67 75.95 o 7 9 1 1397.25 1392.15 122.17 o 8 9 1 1052.08 833.81 120.01 o -8 10 1 2856.09 2985.75 339.88 o -7 10 1 13900.59 11305.50 1570.33 o -6 10 1 2053.83 1974.29 156.54 o -5 10 1 1369.53 1735.39 117.71 o -4 10 1 1472.80 1609.08 181.24 o -3 10 1 1034.78 945.69 121.08 o -2 10 1 7768.09 7756.06 891.73 o -1 10 1 2994.77 2684.94 162.27 o 0 10 1 547.49 377.03 121.39 o 1 10 1 548.59 478.01 53.26 o 2 10 1 6762.34 6751.11 229.17 o 3 10 1 1162.08 1043.43 73.55 o 4 10 1 115.65 101.75 68.61 o 5 10 1 131.98 -22.95 92.13 o 6 10 1 113.66 22.33 150.37 o 7 10 1 72.91 -194.87 267.87 o 8 10 1 1288.63 906.65 199.00 o -8 11 1 3.84 141.14 141.14 o -6 11 1 890.69 824.42 102.49 o -5 11 1 1565.52 1669.92 130.80 o -4 11 1 6831.40 7128.38 241.55 o -3 11 1 420.74 336.33 228.53 o -2 11 1 11788.08 12223.62 424.31 o -1 11 1 10584.22 11700.88 499.35 o 1 11 1 57.02 77.63 58.25 o 2 11 1 130.71 234.94 58.74 o 3 11 1 88.74 285.04 109.47 o 4 11 1 47.38 -19.71 64.30 o 5 11 1 11873.39 13291.52 463.07 o 6 11 1 6913.68 6787.26 329.69 o 7 11 1 4608.87 5096.68 475.85 o -7 12 1 6413.13 7503.65 715.33 o -6 12 1 109.79 3.82 161.67 o -5 12 1 291.17 235.48 82.59 o -4 12 1 71.02 75.24 85.87 o -3 12 1 120.90 318.52 95.97 o -2 12 1 749.41 735.60 73.34 o -1 12 1 9781.19 10105.14 634.10 o 0 12 1 3442.43 3616.41 251.04 o 1 12 1 15910.60 16113.24 707.10 o 2 12 1 839.46 767.26 129.51 o 3 12 1 2572.73 2179.53 112.07 o 4 12 1 134.18 201.22 110.04 o 5 12 1 2227.89 2235.42 123.61 o 6 12 1 1641.73 1282.01 256.47 o -6 13 1 684.55 274.05 139.11 o -5 13 1 565.42 449.10 118.07 o -4 13 1 266.04 174.68 148.00 o -3 13 1 690.72 676.48 192.68 o -2 13 1 23.41 22.03 73.55 o -1 13 1 14906.83 16466.56 1852.67 o 0 13 1 6457.53 6160.33 458.54 o 1 13 1 2808.39 3124.75 446.19 o 2 13 1 781.47 687.85 85.20 o 3 13 1 321.67 267.19 94.88 o 4 13 1 2596.94 2978.29 191.67 o 5 13 1 9749.50 12130.26 841.39 o 6 13 1 37.28 972.04 241.97 o -5 14 1 61.98 58.41 155.75 o -4 14 1 322.71 288.47 132.30 o -3 14 1 2758.24 2765.92 247.72 o -2 14 1 3236.80 4386.54 337.21 o -1 14 1 10058.22 8403.33 1284.10 o 0 14 1 4896.85 5829.37 301.25 o 2 14 1 380.29 295.22 183.95 o 3 14 1 867.58 325.92 218.79 o 4 14 1 915.38 1170.92 142.09 o 5 14 1 255.56 279.55 125.00 o -3 15 1 297.64 340.40 120.31 o -2 15 1 847.52 807.57 120.47 o -1 15 1 7.58 -110.20 126.54 o 0 15 1 974.60 1012.60 157.92 o 1 15 1 1191.72 1256.60 148.55 o 2 15 1 39.20 -63.97 200.60 o 3 15 1 111.90 239.54 222.16 o 4 15 1 129.13 -45.89 154.37 o -2 16 1 24.19 0.00 164.44 o -10 0 2 48.72 461.69 160.62 o -8 0 2 1387.44 1205.02 158.17 o -6 0 2 1297.07 1476.22 225.21 o -4 0 2 5858.88 4896.28 958.71 o -2 0 2 37609.90 43013.19 2013.58 o 2 0 2 27787.61 26966.23 2587.28 o 6 0 2 35852.64 37301.41 1415.92 o 10 0 2 263.24 466.96 173.50 o -11 1 2 598.70 373.58 133.80 o -10 1 2 90.79 226.68 112.33 o -9 1 2 971.07 746.88 182.28 o -8 1 2 10620.71 11117.15 528.30 o -7 1 2 1224.13 1431.03 141.16 o -6 1 2 11.19 70.25 159.92 o -5 1 2 37.73 65.53 37.13 o -4 1 2 35.94 74.24 32.07 o -3 1 2 80727.16 80454.19 4489.01 o -2 1 2 84326.78 94157.92 3108.76 o -1 1 2 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