#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:04:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180955 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/35/2203563.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_2203563_Fobs loop_ _publ_author_name 'N\"arhi, Sari M.' 'Oilunkaniemi, Raija' 'Laitinen, Risto S.' 'Ahlgr\'en, Markku' _publ_section_title ; Bis(triphenyltelluronium) hexachlorotellurate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o798 _journal_page_last o800 _journal_volume 60 _journal_year 2004 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 14.2169 _cell_length_b 14.2169 _cell_length_c 15.8523 _exptl_crystal_F_000 1512.00 _reflns_d_resolution_high 0.8111 _cod_data_source_file ci6357Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tecla in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 541.50 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 3 0 117900.66 114532.75 1932.29 o -2 4 0 58482.25 54267.45 940.05 o -4 5 0 69029.89 64700.77 905.86 o -1 5 0 55402.67 51491.75 620.77 o -3 6 0 204620.92 211079.56 6336.90 o 0 6 0 82756.55 80822.90 953.94 o -5 7 0 144761.45 138143.00 1544.44 o -2 7 0 143068.30 141051.45 1651.82 o -7 8 0 65617.16 63113.19 706.20 o -4 8 0 211467.75 209404.17 6095.52 o -1 8 0 58854.34 57408.96 638.71 o -6 9 0 60934.25 56128.73 626.71 o -3 9 0 135344.34 131941.36 1606.20 o 0 9 0 34762.14 34613.13 634.75 o -8 10 0 42713.30 41793.99 604.46 o -5 10 0 98068.27 97226.09 1964.06 o -2 10 0 51090.03 49778.49 640.86 o -10 11 0 70735.34 68305.16 716.61 o -7 11 0 25344.21 24466.99 302.69 o -4 11 0 29921.04 29556.11 337.24 o -1 11 0 69044.55 67567.66 677.88 o -9 12 0 27392.91 27430.12 327.42 o -6 12 0 14862.35 16156.83 518.26 o -3 12 0 19156.38 19274.93 297.60 o 0 12 0 59703.91 60385.86 820.04 o -11 13 0 37425.94 40257.02 992.94 o -8 13 0 35606.77 36157.99 405.22 o -5 13 0 27185.51 27430.11 331.57 o -2 13 0 51333.18 52552.57 564.38 o -13 14 0 32112.16 30763.29 469.20 o -10 14 0 24953.91 26589.08 387.38 o -7 14 0 57267.59 60997.38 1403.64 o -4 14 0 16129.79 18296.58 992.02 o -1 14 0 21703.16 20537.16 305.79 o -12 15 0 16287.34 15694.21 217.75 o -9 15 0 40632.32 41241.24 559.76 o -6 15 0 36103.44 37973.39 646.52 o -3 15 0 19602.42 19038.18 344.22 o 0 15 0 8562.00 7803.95 177.94 o -14 16 0 12380.50 11915.33 264.22 o -11 16 0 14852.23 15650.71 395.78 o -8 16 0 51533.22 60357.48 1555.17 o -5 16 0 13456.50 13777.94 254.75 o -2 16 0 13488.65 12563.12 281.51 o -10 17 0 26807.88 28414.31 834.70 o -7 17 0 17861.13 18560.42 797.73 o -3 2 1 54996.11 53456.77 1077.53 o 0 2 1 32782.61 36839.38 1273.67 o -5 3 1 4176.46 3813.76 43.72 o -2 3 1 3597.73 3466.48 334.55 o 1 3 1 6.07 90.45 77.43 o -7 4 1 22841.94 21297.86 290.74 o -4 4 1 7552.26 6953.99 93.47 o -1 4 1 9188.80 9053.44 491.59 o 2 4 1 11352.73 12072.68 291.26 o -9 5 1 15177.89 14730.46 247.12 o -6 5 1 12646.77 12771.19 153.56 o -3 5 1 4725.90 4227.96 55.37 o 0 5 1 1510.12 1941.92 71.86 o 3 5 1 41672.20 42025.54 577.79 o -11 6 1 994.34 1298.29 190.88 o -8 6 1 3285.51 3155.24 51.39 o -5 6 1 2313.11 2127.75 30.48 o -2 6 1 11233.10 11515.41 335.72 o 1 6 1 78.61 167.57 163.34 o 4 6 1 1985.11 2142.58 61.75 o -13 7 1 2619.40 2659.92 54.57 o -10 7 1 2055.00 2230.49 41.13 o -7 7 1 306.09 222.55 19.97 o -4 7 1 14601.90 13000.15 150.34 o -1 7 1 3296.60 2968.78 89.30 o 2 7 1 6195.45 6803.29 193.95 o 5 7 1 425.78 501.21 46.70 o -15 8 1 6310.71 10268.36 897.20 o -12 8 1 12407.09 12802.95 251.10 o -9 8 1 636.54 763.59 18.43 o -6 8 1 4255.99 4193.66 57.01 o -3 8 1 31462.41 32650.43 820.70 o 0 8 1 2050.79 1940.71 79.94 o 3 8 1 149.81 266.90 33.79 o 6 8 1 309.14 579.86 67.93 o -17 9 1 6573.93 6329.39 153.46 o -14 9 1 3645.49 3744.70 104.76 o -11 9 1 36.32 51.28 14.36 o -8 9 1 1257.39 1369.15 25.18 o -5 9 1 21541.50 20730.42 254.40 o -2 9 1 2822.01 3081.92 390.67 o 1 9 1 3727.46 4001.85 60.91 o 4 9 1 577.75 787.41 92.78 o 7 9 1 3255.53 5218.34 494.56 o -16 10 1 2617.22 2768.94 81.29 o -13 10 1 8899.19 9095.90 128.79 o -10 10 1 652.79 677.77 27.94 o -7 10 1 7789.97 7705.80 83.63 o -4 10 1 1181.74 1232.35 38.85 o -1 10 1 2691.51 2877.98 130.99 o 2 10 1 5796.93 6204.58 229.22 o 5 10 1 3136.88 3398.35 232.11 o -15 11 1 311.67 645.08 61.93 o -12 11 1 6427.83 7394.24 640.78 o -9 11 1 3092.23 3134.17 42.60 o -6 11 1 11403.38 11543.45 126.21 o -3 11 1 19.08 283.17 141.25 o 0 11 1 10294.99 10910.95 442.49 o 3 11 1 5636.64 5332.90 96.05 o 6 11 1 1210.30 1949.90 373.65 o -17 12 1 187.04 659.04 130.03 o -14 12 1 39.39 85.66 20.74 o -11 12 1 12230.28 12811.04 769.97 o -8 12 1 4673.18 4760.04 109.32 o -5 12 1 295.65 465.39 65.67 o -2 12 1 1564.53 1963.58 230.90 o 1 12 1 8913.71 8519.27 137.34 o 4 12 1 277.49 392.77 37.40 o -16 13 1 97.33 184.24 96.64 o -13 13 1 9279.83 9058.99 129.13 o -10 13 1 3143.22 3298.93 165.05 o -7 13 1 1279.40 1450.03 106.27 o -4 13 1 1073.96 1565.14 114.88 o -1 13 1 10806.23 10209.44 113.78 o 2 13 1 441.36 354.02 30.94 o -15 14 1 186.16 282.23 57.36 o -12 14 1 2440.10 2341.57 48.52 o -9 14 1 307.70 774.09 198.32 o -6 14 1 76.83 769.07 182.62 o -3 14 1 698.83 785.86 51.17 o 0 14 1 3849.21 3663.64 88.03 o -14 15 1 172.64 201.45 37.13 o -11 15 1 28.35 118.12 27.93 o -8 15 1 8163.98 12209.48 737.01 o -5 15 1 7246.91 7778.81 120.98 o -2 15 1 2171.27 2304.08 68.80 o -13 16 1 3.55 92.00 105.01 o -10 16 1 237.66 468.69 50.23 o -7 16 1 8594.22 10221.54 667.61 o -4 16 1 454.13 517.07 40.89 o -12 17 1 32.31 702.24 200.95 o -9 17 1 1932.14 2068.11 167.85 o -6 17 1 2255.57 3166.98 275.46 o 0 1 2 8189.99 7375.57 95.39 o -2 2 2 20.53 181.70 7.95 o 1 2 2 154426.06 163684.28 2245.25 o -4 3 2 10010.05 10640.57 2667.62 o -1 3 2 8691.42 8357.77 246.93 o 2 3 2 30611.31 29615.19 764.02 o -6 4 2 1766.64 1825.87 26.31 o -3 4 2 281.55 239.54 1793.90 o 0 4 2 177169.16 207919.77 6563.04 o 3 4 2 3762.86 3929.86 650.66 o -8 5 2 1019.09 903.92 39.81 o -5 5 2 2217.22 2337.93 34.41 o -2 5 2 17720.83 16234.24 418.27 o 1 5 2 54398.21 57925.39 1008.40 o 4 5 2 1694.05 1904.67 219.74 o -10 6 2 301.77 350.62 24.06 o -7 6 2 16127.01 14929.32 154.96 o -4 6 2 2851.57 3563.56 45.07 o -1 6 2 19842.66 21629.05 920.34 o 2 6 2 166.07 267.53 21.23 o 5 6 2 6621.42 6337.88 1010.61 o -12 7 2 291.06 632.05 970.10 o -9 7 2 33901.25 31958.58 367.74 o -6 7 2 32860.04 31964.63 401.02 o -3 7 2 4385.77 4697.30 188.56 o 0 7 2 2879.69 4156.28 1330.04 o 3 7 2 11558.66 12678.60 833.00 o 6 7 2 11773.53 12745.34 376.42 o -14 8 2 448.01 430.58 30.10 o -11 8 2 9.94 39.72 16.40 o -8 8 2 67459.38 64509.65 733.20 o -5 8 2 336.14 241.63 20.33 o -2 8 2 4081.24 4875.85 138.51 o 1 8 2 926.42 1578.43 2150.56 o 4 8 2 15861.98 16345.99 412.07 o 7 8 2 166.42 869.31 453.68 o -16 9 2 1971.65 2277.28 476.25 o -13 9 2 3102.37 3816.71 1793.05 o -10 9 2 3739.25 3386.11 44.80 o -7 9 2 10779.66 10068.14 135.55 o -4 9 2 363.17 511.53 695.19 o -1 9 2 186.54 4275.49 3017.88 o 2 9 2 15794.66 16823.90 382.52 o 5 9 2 5504.44 5665.65 279.77 o 8 9 2 328.17 1087.01 492.52 o -15 10 2 2861.89 3202.42 198.58 o -12 10 2 255.90 279.09 21.77 o -9 10 2 11281.25 10468.26 121.89 o -6 10 2 5969.88 5935.37 77.46 o -3 10 2 21667.86 25456.32 1175.83 o 0 10 2 1765.74 1758.79 85.82 o 3 10 2 5828.72 6112.73 324.86 o 6 10 2 356.86 341.90 39.32 o -17 11 2 801.40 890.98 117.46 o -14 11 2 12599.45 13535.62 560.95 o -11 11 2 7.91 14.10 16.06 o -8 11 2 1089.84 1095.51 27.73 o -5 11 2 15570.71 16629.94 1258.37 o -2 11 2 12183.36 12588.11 309.18 o 1 11 2 133.60 276.05 131.66 o 4 11 2 53.18 310.09 159.67 o -16 12 2 13961.77 13431.14 621.25 o -13 12 2 381.12 717.24 273.53 o -10 12 2 34.13 11.74 17.14 o -7 12 2 20.56 1211.75 849.46 o -4 12 2 24018.27 26382.97 557.21 o -1 12 2 1672.74 2052.78 161.06 o 2 12 2 268.96 294.18 30.11 o -15 13 2 2373.32 2212.73 99.26 o -12 13 2 724.68 1144.31 369.85 o -9 13 2 36.28 514.56 539.11 o -6 13 2 2656.07 2832.30 346.32 o -3 13 2 2952.94 3108.89 209.17 o 0 13 2 648.64 698.37 29.70 o 3 13 2 34.05 59.52 30.45 o -14 14 2 105.39 75.98 29.57 o -11 14 2 6863.07 6762.59 282.75 o -8 14 2 2230.88 2314.81 42.52 o -5 14 2 355.78 545.58 63.97 o -2 14 2 1130.26 1133.51 39.43 o 1 14 2 2657.39 2518.27 105.48 o -13 15 2 3360.38 3322.03 173.84 o -10 15 2 5432.97 5613.14 121.91 o -7 15 2 245.27 735.08 321.72 o -4 15 2 123.51 602.67 308.53 o -1 15 2 7670.51 7330.33 152.01 o -12 16 2 12823.18 12243.52 241.55 o -9 16 2 1353.70 1822.88 675.62 o -6 16 2 177.77 154.86 38.81 o -3 16 2 211.28 311.88 45.74 o -11 17 2 2945.21 3007.52 236.20 o -8 17 2 449.48 1228.62 692.74 o 1 1 3 124424.53 123912.89 1688.68 o -1 2 3 25993.76 24962.16 249.06 o 2 2 3 4975.57 4426.32 108.20 o -3 3 3 107767.66 108864.82 2060.36 o 0 3 3 62700.01 60076.11 588.61 o 3 3 3 49115.60 47587.99 504.30 o -5 4 3 104978.45 99182.16 1167.27 o -2 4 3 57724.06 58367.20 828.55 o 1 4 3 23594.79 24229.45 502.29 o 4 4 3 22053.51 20969.39 234.01 o -7 5 3 33710.86 32757.25 435.89 o -4 5 3 148298.58 146932.47 1669.36 o -1 5 3 4077.90 3915.28 69.21 o 2 5 3 31583.83 29926.19 353.05 o 5 5 3 16870.45 16308.40 166.19 o -9 6 3 39880.41 39346.14 426.97 o -6 6 3 54647.06 54567.70 683.13 o -3 6 3 26699.92 24711.35 250.39 o 0 6 3 44735.30 54129.49 716.06 o 3 6 3 20917.18 20224.21 222.01 o 6 6 3 20938.48 21369.40 248.48 o -11 7 3 30827.34 30823.85 467.25 o -8 7 3 15662.84 15187.48 170.57 o -5 7 3 25770.55 24331.30 501.11 o -2 7 3 45525.11 43750.64 464.94 o 1 7 3 61512.82 62312.55 1210.44 o 4 7 3 4739.39 4562.08 66.37 o 7 7 3 11956.17 12109.64 285.70 o -13 8 3 23386.90 23014.95 288.52 o -10 8 3 44884.68 44063.41 492.41 o -7 8 3 11784.51 11766.84 134.31 o -4 8 3 24309.09 24056.02 265.47 o -1 8 3 74388.68 83613.25 1652.39 o 2 8 3 38869.46 40390.20 774.27 o 5 8 3 5412.12 5595.63 136.33 o 8 8 3 9227.21 9023.23 252.70 o -15 9 3 7779.78 8222.85 180.43 o -12 9 3 33406.16 33164.39 387.54 o -9 9 3 10683.49 10429.07 122.21 o -6 9 3 16307.58 15122.31 162.69 o -3 9 3 34269.02 33688.29 401.30 o 0 9 3 56491.42 56124.14 756.32 o 3 9 3 4276.18 4554.28 196.81 o 6 9 3 16568.01 16629.01 234.77 o -17 10 3 3299.78 3167.84 104.48 o -14 10 3 16071.56 16077.04 233.04 o -11 10 3 10669.82 10938.99 135.92 o -8 10 3 16956.62 16386.24 196.12 o -5 10 3 21221.39 20665.82 209.34 o -2 10 3 27036.04 29194.35 771.30 o 1 10 3 19108.51 19279.13 332.43 o 4 10 3 13647.20 13808.17 288.84 o 7 10 3 9168.27 8902.55 292.52 o -16 11 3 2076.09 2569.13 209.91 o -13 11 3 18133.38 18194.32 250.12 o -10 11 3 23989.03 23835.33 270.66 o -7 11 3 50455.65 50017.57 809.65 o -4 11 3 19396.63 19555.64 204.09 o -1 11 3 9350.10 9221.51 122.29 o 2 11 3 5430.97 5498.98 116.54 o 5 11 3 23998.31 22177.71 501.19 o -15 12 3 5057.61 5270.91 314.20 o -12 12 3 4384.56 4514.96 167.12 o -9 12 3 26347.26 26079.66 393.09 o -6 12 3 10838.41 10874.00 118.46 o -3 12 3 2493.88 3090.74 152.95 o 0 12 3 6185.88 6190.80 129.76 o 3 12 3 18376.14 17799.88 287.79 o -14 13 3 3891.55 4245.05 105.75 o -11 13 3 10272.30 10153.36 125.61 o -8 13 3 30154.85 29843.72 317.22 o -5 13 3 3857.80 4320.34 177.77 o -2 13 3 14935.17 14597.42 166.67 o 1 13 3 10714.07 10418.22 206.99 o -13 14 3 7868.23 7743.19 154.59 o -10 14 3 20334.11 19874.89 255.40 o -7 14 3 23693.63 23875.66 294.93 o -4 14 3 7252.87 7906.56 238.14 o -1 14 3 14233.92 13298.28 223.92 o -15 15 3 12557.75 14907.24 405.70 o -12 15 3 4514.15 4438.54 176.06 o -9 15 3 14125.05 14175.67 215.27 o -6 15 3 4217.86 4083.46 154.29 o -3 15 3 20025.19 19027.09 505.73 o 0 15 3 1775.27 1586.30 70.86 o -11 16 3 1057.37 1980.56 227.17 o -8 16 3 6713.31 6286.83 156.47 o -5 16 3 19627.40 19477.98 874.86 o -10 17 3 4580.92 4461.63 125.67 o -7 17 3 6701.17 6514.65 157.83 o -1 1 4 31090.44 27369.43 345.10 o -3 2 4 293222.66 290560.44 14761.89 o 0 2 4 15445.21 13630.26 456.59 o -5 3 4 163380.91 176649.45 4037.01 o -2 3 4 183828.84 180818.41 2102.20 o 1 3 4 121192.07 119373.44 1267.07 o -7 4 4 12022.44 11211.82 331.59 o -4 4 4 257814.22 267896.78 4312.12 o -1 4 4 59296.38 56558.37 596.40 o 2 4 4 65779.40 69629.72 1460.90 o -9 5 4 35472.21 35612.90 438.53 o -6 5 4 118001.59 113504.85 1188.18 o -3 5 4 119404.07 122133.79 1717.15 o 0 5 4 79304.91 77827.91 800.97 o 3 5 4 26012.53 26277.86 493.24 o -11 6 4 51474.32 55303.05 1563.20 o -8 6 4 27168.10 26384.98 514.33 o -5 6 4 85022.91 79464.16 781.30 o -2 6 4 60104.21 59966.29 968.58 o 1 6 4 107414.21 115335.57 2856.70 o 4 6 4 27708.61 28598.95 856.01 o -13 7 4 32517.95 31539.19 355.13 o -10 7 4 49621.50 47923.65 494.83 o -7 7 4 41081.57 38044.89 442.55 o -4 7 4 27806.83 26649.94 286.74 o -1 7 4 73718.98 70297.05 974.68 o 2 7 4 79664.05 83909.78 2257.16 o 5 7 4 19525.10 18844.90 199.13 o -15 8 4 9319.01 9390.46 134.63 o -12 8 4 127463.50 131515.33 1948.92 o -9 8 4 38045.77 37332.25 682.63 o -6 8 4 35848.02 34603.63 373.48 o -3 8 4 17704.22 16753.53 521.52 o 0 8 4 105544.27 135388.45 1755.15 o 3 8 4 29206.69 29520.99 278.71 o 6 8 4 16604.87 15869.33 222.44 o -17 9 4 7354.75 7125.04 167.25 o -14 9 4 31907.12 31110.52 444.96 o -11 9 4 40848.25 39157.99 442.24 o -8 9 4 48122.74 45949.81 491.69 o -5 9 4 32570.85 32957.88 433.82 o -2 9 4 77225.10 76076.56 943.13 o 1 9 4 42644.45 42524.91 565.16 o 4 9 4 21104.43 20881.39 249.67 o 7 9 4 6440.03 6231.51 175.39 o -16 10 4 7716.49 7521.00 179.48 o -13 10 4 27617.39 28237.34 844.20 o -10 10 4 14571.65 14219.83 209.75 o -7 10 4 66474.77 64410.55 655.24 o -4 10 4 29587.86 30015.39 825.32 o -1 10 4 55398.28 60297.07 1460.88 o 2 10 4 21225.42 20727.63 316.41 o 5 10 4 18999.48 18470.77 243.25 o -15 11 4 15207.50 14657.17 234.27 o -12 11 4 18904.32 19467.75 375.89 o -9 11 4 60856.17 60225.95 630.84 o -6 11 4 77669.27 80531.92 1181.37 o -3 11 4 15785.35 16188.15 183.45 o 0 11 4 15429.00 14726.63 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