#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/01/2220186.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_2220186_Fobs loop_ _publ_author_name 'N\"arhi, Sari M.' 'Oilunkaniemi, Raija' 'Laitinen, Risto S.' _publ_section_title ; Bis(tetraphenylphosphonium) di-\m-iodido-bis[diiodidotellurate(II)] ; _journal_coeditor_code HB2834 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1561 _journal_volume 64 _journal_year 2008 _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 107.483 _cell_angle_gamma 90.000 _cell_length_a 13.2521 _cell_length_b 14.4945 _cell_length_c 14.1085 _exptl_crystal_F_000 1560.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file hb2834Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' d:\sari\te2i6\autoa in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 545.98 _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 2927.20 2418.85 504.03 o 6 0 0 9988.58 9693.77 475.34 o 8 0 0 9910.47 11088.14 405.96 o 10 0 0 67924.89 61612.67 2815.26 o 12 0 0 1912.82 1751.74 161.53 o 14 0 0 44590.63 47780.20 2528.04 o 2 1 0 9489.87 6269.66 887.38 o 3 1 0 995.55 1177.88 39.40 o 4 1 0 2235.81 2290.48 89.08 o 5 1 0 298089.94 379919.78 21663.41 o 6 1 0 36.89 -12.15 28.42 o 7 1 0 1800.56 2246.89 290.57 o 8 1 0 116.28 40.61 63.45 o 9 1 0 126340.45 121104.91 6305.65 o 10 1 0 7125.59 7238.77 341.40 o 11 1 0 7.93 -39.01 54.94 o 12 1 0 3503.62 3342.56 136.62 o 13 1 0 7943.52 7393.83 400.20 o 14 1 0 15.48 110.98 97.82 o 15 1 0 6669.18 7242.06 408.20 o 1 2 0 20548.02 5477.55 2619.48 o 2 2 0 1.72 15.10 22.74 o 3 2 0 14442.58 12816.41 588.76 o 4 2 0 68526.18 65310.43 1411.00 o 5 2 0 11907.05 11534.89 334.38 o 6 2 0 2963.67 2988.23 85.76 o 7 2 0 14145.26 13377.63 294.29 o 8 2 0 4236.87 3916.44 226.32 o 9 2 0 579.03 528.45 49.99 o 10 2 0 29306.10 30026.68 867.28 o 11 2 0 11.86 82.28 60.21 o 12 2 0 721.66 715.46 103.19 o 13 2 0 1.09 -13.31 68.72 o 14 2 0 25173.22 25285.45 1590.40 o 15 2 0 4830.22 5232.83 364.04 o 1 3 0 32114.27 30187.47 1057.86 o 2 3 0 43095.11 40377.70 738.81 o 3 3 0 3684.76 3723.84 155.24 o 4 3 0 19122.47 18218.89 413.00 o 5 3 0 37645.62 33274.20 2506.69 o 6 3 0 14445.04 12999.06 1063.24 o 7 3 0 2812.90 2919.82 170.76 o 8 3 0 37.92 65.09 33.47 o 9 3 0 9489.17 9959.25 209.91 o 10 3 0 21916.27 22057.11 797.61 o 11 3 0 96.90 111.42 49.89 o 12 3 0 2923.32 3038.72 153.64 o 13 3 0 3107.18 3420.98 250.53 o 14 3 0 217.13 405.47 393.83 o 15 3 0 559.82 516.53 108.72 o 0 4 0 1416.02 1536.58 123.24 o 1 4 0 22411.40 19974.35 427.70 o 2 4 0 311.92 291.71 39.62 o 3 4 0 979.57 1050.63 163.37 o 4 4 0 24.46 62.83 35.43 o 5 4 0 5177.82 4990.17 116.58 o 6 4 0 1762.95 1756.75 138.95 o 7 4 0 23772.45 21769.52 834.04 o 8 4 0 1342.50 1485.61 131.98 o 9 4 0 5393.17 5668.81 145.75 o 10 4 0 52.67 242.19 140.53 o 11 4 0 163.76 110.43 82.46 o 12 4 0 1.65 -49.64 93.70 o 13 4 0 199.77 177.92 85.67 o 14 4 0 69.66 34.91 133.27 o 15 4 0 7122.72 7453.94 483.90 o 1 5 0 451.24 499.56 41.22 o 2 5 0 10659.73 9096.57 488.02 o 3 5 0 12463.25 11654.24 701.03 o 4 5 0 4858.49 4588.04 162.31 o 5 5 0 27943.68 23924.54 2264.63 o 6 5 0 4684.27 4557.84 144.46 o 7 5 0 13.02 15.34 31.78 o 8 5 0 1256.03 1363.90 79.64 o 9 5 0 8814.65 8966.78 221.90 o 10 5 0 4318.35 4486.86 138.82 o 11 5 0 779.10 824.26 74.65 o 12 5 0 6108.62 6473.39 443.38 o 13 5 0 32.56 166.04 76.03 o 14 5 0 27.32 0.00 137.70 o 0 6 0 72964.13 76215.12 2912.34 o 1 6 0 449.33 397.11 36.59 o 2 6 0 178.62 101.68 31.51 o 3 6 0 6974.38 6763.74 279.44 o 4 6 0 32238.50 32908.84 895.96 o 5 6 0 390.46 429.98 147.77 o 6 6 0 334.98 463.58 69.08 o 7 6 0 3340.12 3622.09 149.77 o 8 6 0 832.13 934.37 58.72 o 9 6 0 275.95 226.77 76.73 o 10 6 0 5506.63 5101.04 230.15 o 11 6 0 33.42 21.77 53.42 o 12 6 0 100.41 171.85 43.11 o 13 6 0 6.80 -57.32 90.89 o 14 6 0 4709.23 5078.03 503.60 o 1 7 0 970.30 1046.54 74.81 o 2 7 0 1769.16 1706.01 143.24 o 3 7 0 1492.23 1316.70 60.32 o 4 7 0 591.68 838.11 57.06 o 5 7 0 26996.30 26722.09 851.85 o 6 7 0 4308.57 4320.08 215.12 o 7 7 0 1585.48 1782.41 171.56 o 8 7 0 32.97 -42.14 42.14 o 9 7 0 16970.76 17407.24 766.39 o 10 7 0 138.07 93.74 45.72 o 11 7 0 4701.62 4696.66 305.17 o 12 7 0 640.73 656.91 64.43 o 13 7 0 27.17 87.09 102.27 o 14 7 0 379.12 250.46 96.87 o 0 8 0 11032.34 9462.38 1736.41 o 1 8 0 4208.99 4263.59 178.80 o 2 8 0 4607.51 4791.46 139.38 o 3 8 0 21.92 34.84 64.45 o 4 8 0 523.04 787.51 48.14 o 5 8 0 1614.73 1698.60 78.32 o 6 8 0 3464.53 3501.90 104.41 o 7 8 0 3.87 52.83 37.67 o 8 8 0 6468.60 6097.96 273.16 o 9 8 0 187.24 297.45 100.39 o 10 8 0 1170.18 1183.59 66.77 o 11 8 0 3497.89 3544.20 185.06 o 12 8 0 6.89 80.97 66.06 o 13 8 0 35.95 75.39 95.71 o 1 9 0 15728.35 15865.79 562.84 o 2 9 0 3007.48 3459.78 204.42 o 3 9 0 10283.54 10679.26 272.99 o 4 9 0 2529.60 2598.96 147.43 o 5 9 0 1244.18 1241.90 94.72 o 6 9 0 9919.95 9900.34 424.57 o 7 9 0 28.56 17.36 73.12 o 8 9 0 1120.41 1073.48 77.60 o 9 9 0 1387.07 1293.52 112.68 o 10 9 0 5731.89 6211.26 243.49 o 11 9 0 3297.88 3869.46 219.58 o 12 9 0 40.85 -72.75 85.36 o 13 9 0 4026.06 3442.19 395.75 o 0 10 0 22485.70 22210.47 754.02 o 1 10 0 11388.68 10009.57 717.42 o 2 10 0 1872.35 1998.18 77.88 o 3 10 0 1788.76 1987.99 71.11 o 4 10 0 18587.69 19263.61 785.09 o 5 10 0 2304.54 2161.37 120.37 o 6 10 0 18048.27 17353.39 700.55 o 7 10 0 643.20 501.76 70.97 o 8 10 0 9284.15 9751.50 299.08 o 9 10 0 310.38 401.61 73.93 o 10 10 0 7283.02 6934.54 403.20 o 11 10 0 3108.72 3105.89 285.87 o 12 10 0 284.33 256.64 187.55 o 1 11 0 36662.53 37648.81 1306.95 o 2 11 0 1331.97 1399.23 193.45 o 3 11 0 10226.63 10509.46 391.84 o 4 11 0 4820.01 4913.73 244.16 o 5 11 0 30053.44 30564.04 813.93 o 6 11 0 7146.84 7212.96 338.12 o 7 11 0 8.72 135.83 110.14 o 8 11 0 363.62 445.77 69.58 o 9 11 0 16696.68 15533.19 1017.28 o 10 11 0 3587.96 3428.23 168.62 o 11 11 0 2877.60 3135.71 512.33 o 12 11 0 42.25 31.00 97.84 o 0 12 0 59067.88 61855.89 3061.00 o 1 12 0 9023.02 8965.62 288.59 o 2 12 0 344.62 404.67 59.65 o 3 12 0 1645.21 1912.41 74.81 o 4 12 0 36142.41 36991.73 1034.07 o 5 12 0 2726.83 3051.60 181.44 o 6 12 0 8155.56 8431.36 511.36 o 7 12 0 111.96 135.48 60.76 o 8 12 0 13081.93 13973.96 476.13 o 9 12 0 2176.17 2370.09 492.19 o 10 12 0 13634.18 15343.54 594.84 o 11 12 0 1273.11 710.09 457.81 o 1 13 0 14735.55 15387.53 361.96 o 2 13 0 661.20 563.04 57.30 o 3 13 0 2712.53 3040.76 131.46 o 4 13 0 5986.96 6727.99 312.02 o 5 13 0 28978.16 29401.71 1580.79 o 6 13 0 2915.84 2989.84 194.99 o 7 13 0 1030.07 845.73 89.02 o 8 13 0 1218.00 1153.52 98.34 o 9 13 0 10559.76 12518.99 1135.72 o 10 13 0 545.73 522.68 129.65 o 0 14 0 18337.29 17737.50 658.95 o 1 14 0 4526.42 4919.22 332.11 o 2 14 0 8.97 128.80 74.00 o 3 14 0 323.39 305.94 106.40 o 4 14 0 9393.54 9390.90 773.51 o 5 14 0 223.24 231.48 80.90 o 6 14 0 1180.66 938.82 111.49 o 7 14 0 140.97 163.28 70.13 o 8 14 0 1871.53 1686.60 176.17 o 9 14 0 1342.28 860.38 183.22 o 1 15 0 1049.60 1070.90 97.66 o 2 15 0 215.92 129.60 114.68 o 3 15 0 33.76 162.77 76.20 o 4 15 0 925.11 799.50 89.48 o 5 15 0 6158.25 6092.19 368.32 o 6 15 0 174.10 315.54 219.46 o 7 15 0 457.38 554.69 121.24 o 8 15 0 1233.01 1841.65 319.16 o 1 16 0 636.10 783.65 91.01 o 2 16 0 1793.35 1660.60 188.67 o 3 16 0 1123.63 1149.11 140.54 o 4 16 0 0.67 -22.82 68.86 o 5 16 0 10.66 89.73 82.86 o 6 16 0 957.23 961.36 334.01 o 1 17 0 1220.98 1441.61 167.01 o 2 17 0 999.87 1226.95 171.13 o 3 17 0 1809.96 1840.61 145.63 o 4 17 0 19.47 92.53 144.79 o -15 0 1 752.19 879.01 318.65 o -13 0 1 15119.33 16909.33 1044.80 o -11 0 1 2828.69 3266.56 232.71 o -9 0 1 98411.37 110894.79 5941.46 o -7 0 1 9375.67 8697.81 394.39 o -5 0 1 105641.71 108526.48 3605.23 o -3 0 1 3494.02 3639.47 131.54 o 5 0 1 76705.72 77142.39 1840.57 o 7 0 1 1145.05 1340.36 255.68 o 9 0 1 5483.89 5245.33 197.38 o 11 0 1 683.05 554.47 119.18 o 13 0 1 28.00 -159.44 190.85 o 15 0 1 3767.43 3624.31 334.85 o -15 1 1 373.44 581.45 130.20 o -14 1 1 24333.10 24445.93 1510.37 o -13 1 1 8459.14 8135.25 864.62 o -12 1 1 7030.98 7149.86 446.10 o -11 1 1 268.10 345.93 74.29 o -10 1 1 6899.98 7425.95 223.92 o -9 1 1 8079.61 8012.44 317.72 o -8 1 1 18954.06 18123.96 755.49 o -7 1 1 8.23 55.78 48.62 o -6 1 1 7432.06 7134.44 182.37 o -5 1 1 1441.68 1467.15 58.16 o -4 1 1 108993.92 104777.53 4660.67 o -3 1 1 179.77 329.53 47.45 o -2 1 1 8817.36 6436.58 762.23 o 2 1 1 19014.97 17841.04 355.73 o 3 1 1 1896.68 1975.11 94.08 o 4 1 1 4083.82 4142.92 126.61 o 5 1 1 11820.11 10996.33 510.79 o 6 1 1 23988.29 19915.42 1991.12 o 7 1 1 0.72 14.67 34.19 o 8 1 1 2662.97 2710.37 141.63 o 9 1 1 438.87 377.89 95.43 o 10 1 1 41423.08 37671.55 3223.96 o 11 1 1 8773.46 8855.46 340.09 o 12 1 1 2.41 -27.64 49.89 o 13 1 1 1165.34 1124.13 141.58 o 14 1 1 5993.71 6648.76 585.46 o 15 1 1 3538.43 2570.38 348.09 o -15 2 1 23.71 139.41 113.63 o -14 2 1 1237.29 1174.45 257.13 o -13 2 1 5898.01 6623.02 674.45 o -12 2 1 537.86 477.11 115.50 o -11 2 1 8061.89 9345.46 831.72 o -10 2 1 718.40 659.45 68.45 o -9 2 1 47932.39 47716.46 1801.50 o -8 2 1 34484.05 33594.25 589.20 o -7 2 1 5954.76 5704.18 156.26 o -6 2 1 35.68 100.42 34.44 o -5 2 1 35382.56 33126.09 790.67 o -4 2 1 136063.61 147563.50 2281.43 o -3 2 1 23386.87 23956.30 552.43 o -2 2 1 1732.28 1670.18 86.04 o -1 2 1 46.83 54.83 20.34 o 0 2 1 18759.00 8228.23 4181.16 o 1 2 1 59073.85 62985.71 1462.21 o 2 2 1 35225.84 36032.94 844.75 o 3 2 1 20634.06 19392.64 328.76 o 4 2 1 8455.09 8275.90 186.31 o 5 2 1 56022.82 55046.32 1328.60 o 6 2 1 78669.12 78279.41 1287.00 o 7 2 1 3576.10 3864.37 118.43 o 8 2 1 8331.82 7945.76 231.08 o 9 2 1 6047.00 6020.97 150.40 o 10 2 1 24226.21 28887.19 1237.51 o 11 2 1 119.72 125.63 69.60 o 12 2 1 103.46 134.11 57.96 o 13 2 1 932.60 1008.69 111.90 o 14 2 1 2507.11 2322.60 532.89 o 15 2 1 3679.84 3331.05 514.71 o -15 3 1 101.81 254.48 244.01 o -14 3 1 4755.49 5330.42 211.00 o -13 3 1 17956.09 17730.33 2912.57 o -12 3 1 3968.23 3856.20 312.25 o -11 3 1 148.07 28.56 36.91 o -10 3 1 4274.42 4340.32 221.67 o -9 3 1 33652.59 33326.31 634.08 o -8 3 1 4593.74 5100.87 188.63 o -7 3 1 16.27 -20.43 33.94 o -6 3 1 5010.55 5327.36 350.51 o -5 3 1 10302.10 10361.23 201.76 o -4 3 1 35939.50 32221.16 2178.07 o -3 3 1 98752.16 86105.45 8312.40 o -2 3 1 9163.63 8197.44 169.01 o -1 3 1 9465.68 10300.51 599.61 o 0 3 1 80346.95 84556.29 2433.83 o 2 3 1 115.06 354.98 66.74 o 3 3 1 4247.37 3988.81 257.33 o 4 3 1 2763.81 2664.58 79.26 o 5 3 1 92588.24 87692.12 6010.13 o 6 3 1 1690.75 1598.73 59.34 o 7 3 1 3833.15 4240.55 131.02 o 8 3 1 757.06 769.69 56.66 o 9 3 1 6068.97 6395.62 184.55 o 10 3 1 8273.86 6910.39 459.54 o 11 3 1 20947.64 20347.85 990.11 o 12 3 1 236.42 263.21 67.87 o 13 3 1 2768.62 2902.16 135.26 o 14 3 1 4451.56 5423.24 488.83 o 15 3 1 11666.18 11950.84 602.38 o -15 4 1 135.81 32.21 244.01 o -14 4 1 2735.78 2758.50 225.85 o -13 4 1 578.60 800.90 101.60 o -12 4 1 227.14 359.33 112.57 o -11 4 1 1696.79 1919.00 88.36 o -10 4 1 971.91 1088.36 64.64 o -9 4 1 3268.80 3440.98 125.04 o -8 4 1 51578.92 47420.53 2631.30 o -7 4 1 2358.44 2539.53 181.64 o -6 4 1 428.27 357.44 49.71 o -5 4 1 1625.44 1536.38 77.10 o -4 4 1 113837.58 124642.98 4735.23 o -3 4 1 3684.41 3732.92 105.04 o -2 4 1 811.40 777.00 80.89 o -1 4 1 3223.43 3051.62 149.49 o 0 4 1 32799.05 31486.32 907.21 o 1 4 1 8312.37 7492.07 291.46 o 2 4 1 6043.55 5516.81 473.03 o 3 4 1 5720.29 5639.17 128.29 o 4 4 1 886.04 1002.46 97.30 o 5 4 1 26251.35 25449.67 1005.33 o 6 4 1 79687.06 80384.53 1474.00 o 7 4 1 7031.62 7509.36 222.43 o 8 4 1 6298.55 6876.36 261.58 o 9 4 1 20532.91 21232.65 465.02 o 10 4 1 49004.85 52711.26 3879.27 o 11 4 1 3233.77 3435.35 206.71 o 12 4 1 2606.62 2592.89 146.10 o 13 4 1 1992.13 2117.00 179.04 o 14 4 1 2100.07 2129.85 222.81 o -15 5 1 842.65 1049.77 255.42 o -14 5 1 508.45 380.37 81.65 o -13 5 1 11764.17 11543.88 588.68 o -12 5 1 136.25 86.40 66.02 o -11 5 1 818.73 814.92 92.45 o -10 5 1 474.66 480.01 49.40 o -9 5 1 15552.69 15278.79 447.16 o -8 5 1 671.32 896.10 69.61 o -7 5 1 5446.89 5451.47 223.21 o -6 5 1 3387.53 3458.39 103.38 o -5 5 1 292.95 460.44 50.47 o -4 5 1 1183.45 1460.50 105.70 o -3 5 1 4796.32 4723.50 120.54 o -2 5 1 3662.79 4013.60 112.83 o -1 5 1 139.61 213.50 20.68 o 0 5 1 178.89 169.22 27.15 o 1 5 1 80339.16 77793.85 2297.66 o 2 5 1 24222.90 21783.85 1509.25 o 3 5 1 13822.77 12851.78 366.10 o 4 5 1 11724.40 11611.28 288.44 o 5 5 1 26060.93 26735.40 704.18 o 6 5 1 5548.48 5199.94 261.92 o 7 5 1 3524.45 3734.63 145.05 o 8 5 1 420.27 354.76 72.19 o 9 5 1 48.37 5.07 54.98 o 10 5 1 2374.75 2299.15 97.71 o 11 5 1 2196.74 2346.56 145.21 o 12 5 1 2333.49 2548.91 191.87 o 13 5 1 301.36 127.76 83.01 o 14 5 1 2325.15 2144.14 211.39 o -14 6 1 81.43 -21.22 120.21 o -13 6 1 140.01 192.27 98.86 o -12 6 1 1601.48 1495.66 161.00 o -11 6 1 93.63 120.66 115.71 o -10 6 1 1044.85 1064.23 83.87 o -9 6 1 2200.89 2510.47 152.75 o -8 6 1 1603.68 1695.76 88.07 o -7 6 1 2892.52 3048.29 151.18 o -6 6 1 358.16 496.46 53.64 o -5 6 1 1731.68 1794.26 80.94 o -4 6 1 21475.98 19571.02 1745.92 o -3 6 1 9784.47 9136.83 244.72 o -2 6 1 27866.08 25764.22 1311.87 o -1 6 1 6505.96 5151.33 423.36 o 0 6 1 375.42 413.26 37.61 o 1 6 1 2624.22 2549.59 87.36 o 2 6 1 12229.29 10666.72 761.28 o 3 6 1 2278.97 2279.98 151.53 o 4 6 1 4439.08 4182.08 116.42 o 5 6 1 292.25 314.75 43.60 o 6 6 1 1132.04 1262.85 87.59 o 7 6 1 13469.66 13382.44 533.37 o 8 6 1 1251.47 1312.42 72.40 o 9 6 1 1980.60 2020.55 88.44 o 10 6 1 1786.93 1408.07 111.57 o 11 6 1 9811.29 10253.81 568.44 o 12 6 1 4425.72 4510.82 198.90 o 13 6 1 2705.66 3356.10 280.41 o 14 6 1 10.06 71.23 86.99 o -14 7 1 4119.19 3833.69 272.96 o -13 7 1 61.02 142.65 74.05 o -12 7 1 2644.75 2614.28 179.70 o -11 7 1 1274.93 1429.87 73.34 o -10 7 1 716.85 698.75 68.46 o -9 7 1 529.35 517.39 66.28 o -8 7 1 8654.20 9270.29 321.65 o -7 7 1 12857.09 12592.58 403.30 o 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