#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/36/2013693.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_2013693_Fobs loop_ _publ_author_name 'Mallikaratchy, Prabodhika' 'Norman, Richard E.' 'Fronczek, Frank R.' 'Junk, Thomas' _publ_section_title ; Tribromo(3,5-dimethyl-2-nitrophenyl-\k^2^C^1^,O)tellurium(IV), bromo(3,5-dimethyl-2-nitrophenyl-\k^2^C^1^,O)tellurium(II) and bromo(3,5-dimethyl-2-nitrosophenyl-\k^2^C^1^,O)tellurium(II) ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o571 _journal_page_last o574 _journal_volume 59 _journal_year 2003 _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 112.617 _cell_angle_gamma 90.000 _cell_length_a 11.2910 _cell_length_b 12.7880 _cell_length_c 14.3320 _exptl_crystal_F_000 1264.00 _reflns_d_resolution_high 0.6701 _[local]_cod_data_source_file sq1028IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' Junk24' _shelx_refln_list_code 4 _shelx_f_calc_maximum 569.24 _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 33615.15 32904.66 896.37 o 4 0 0 25919.84 22174.30 561.12 o 6 0 0 143150.16 144510.28 3707.51 o 8 0 0 22413.11 21877.33 629.92 o 10 0 0 88.83 191.84 183.41 o 12 0 0 924.10 1089.40 186.76 o 14 0 0 1295.54 821.43 341.86 o 3 1 0 1350.19 1646.29 42.96 o 5 1 0 16870.42 14760.09 291.17 o 7 1 0 28052.85 27884.73 551.12 o 9 1 0 6694.02 7245.61 450.49 o 11 1 0 3.78 11.66 107.65 o 13 1 0 1081.58 1228.16 154.97 o 15 1 0 820.13 753.34 288.13 o 0 2 0 6609.54 4858.92 149.93 o 2 2 0 2490.71 2977.85 144.77 o 4 2 0 9609.18 7900.18 157.65 o 6 2 0 812.38 623.58 42.82 o 8 2 0 8379.98 7389.14 495.08 o 10 2 0 3721.24 3628.54 150.58 o 12 2 0 63.35 160.43 125.83 o 14 2 0 1794.42 1665.65 184.81 o 1 3 0 114474.13 111604.97 2134.18 o 3 3 0 4115.42 3516.86 67.86 o 5 3 0 41639.21 37794.20 1551.34 o 7 3 0 8787.59 8634.46 179.58 o 9 3 0 355.52 322.86 74.96 o 11 3 0 1511.34 1582.38 163.07 o 13 3 0 2.76 -55.94 144.51 o 15 3 0 45.25 28.10 245.73 o 0 4 0 132215.84 130891.78 3032.48 o 2 4 0 29824.38 31887.39 637.21 o 4 4 0 20.38 83.99 52.11 o 6 4 0 35562.16 35221.45 825.02 o 8 4 0 19885.44 19070.65 405.78 o 10 4 0 6950.09 7289.85 224.63 o 12 4 0 1687.09 1815.77 150.76 o 14 4 0 1965.45 1410.53 193.69 o 1 5 0 22105.46 24449.99 427.14 o 3 5 0 24885.95 24757.10 491.83 o 5 5 0 238.82 106.07 38.99 o 7 5 0 30235.92 29154.98 2596.63 o 9 5 0 32744.29 33403.71 927.37 o 11 5 0 3538.56 3699.47 202.97 o 13 5 0 3539.61 3917.46 259.44 o 15 5 0 5689.38 4235.22 414.73 o 0 6 0 5459.05 8468.47 181.14 o 2 6 0 6082.75 6331.51 110.08 o 4 6 0 3479.52 2779.92 133.76 o 6 6 0 102.31 75.06 42.93 o 8 6 0 23329.67 21878.30 524.94 o 10 6 0 2690.68 2664.27 151.31 o 12 6 0 1827.75 1974.23 179.64 o 14 6 0 3955.68 3848.33 338.69 o 1 7 0 1432.94 1480.09 48.43 o 3 7 0 174.23 204.28 37.16 o 5 7 0 10.94 23.63 44.30 o 7 7 0 1727.18 1894.43 83.57 o 9 7 0 197.61 168.60 84.04 o 11 7 0 1.89 132.83 183.92 o 13 7 0 185.97 7.66 192.35 o 0 8 0 2452.22 1868.19 86.67 o 2 8 0 4052.12 3645.87 62.50 o 4 8 0 7539.87 6767.03 241.05 o 6 8 0 26.42 59.01 45.72 o 8 8 0 7436.46 7170.60 179.89 o 10 8 0 7215.94 8150.95 310.57 o 12 8 0 15.34 99.11 171.15 o 14 8 0 1404.55 1259.11 297.66 o 1 9 0 18398.87 19613.30 709.34 o 3 9 0 9367.66 8719.55 420.46 o 5 9 0 420.78 334.66 48.03 o 7 9 0 16397.77 15067.33 372.85 o 9 9 0 14402.81 14782.66 529.34 o 11 9 0 2061.90 2116.13 176.83 o 13 9 0 1127.55 1212.81 274.65 o 0 10 0 18524.20 18136.94 544.38 o 2 10 0 25263.05 23672.52 1676.84 o 4 10 0 1421.63 1091.65 180.28 o 6 10 0 9105.64 8535.51 261.88 o 8 10 0 12903.72 12692.25 421.87 o 10 10 0 2029.18 1824.56 151.02 o 12 10 0 144.14 114.70 173.19 o 1 11 0 39429.85 38695.16 3462.67 o 3 11 0 9.14 36.08 53.54 o 5 11 0 16727.93 15556.65 328.50 o 7 11 0 9481.62 10351.28 380.87 o 9 11 0 499.56 408.74 179.85 o 11 11 0 370.15 398.51 179.59 o 0 12 0 10256.92 10428.33 351.34 o 2 12 0 396.49 311.00 65.32 o 4 12 0 733.05 668.25 198.25 o 6 12 0 1493.89 1546.67 87.39 o 8 12 0 127.33 180.86 119.55 o 10 12 0 717.44 742.15 192.88 o 12 12 0 43.75 -43.17 328.75 o 1 13 0 11768.47 12138.40 368.05 o 3 13 0 497.43 545.17 82.52 o 5 13 0 4167.17 4347.29 140.10 o 7 13 0 3625.50 3445.53 166.15 o 9 13 0 831.96 576.36 148.18 o 11 13 0 36.34 84.55 465.93 o 0 14 0 32938.41 33171.58 1478.09 o 2 14 0 14135.19 14342.27 412.23 o 4 14 0 4038.86 3899.19 151.60 o 6 14 0 11616.83 12155.68 412.70 o 8 14 0 5227.06 4254.86 250.57 o 10 14 0 331.12 429.42 456.75 o 1 15 0 14314.29 14425.67 498.52 o 3 15 0 359.81 334.65 99.88 o 5 15 0 3350.57 3223.41 200.90 o 7 15 0 5722.54 5669.26 304.55 o 9 15 0 2134.41 1302.71 456.13 o 0 16 0 405.46 273.09 212.29 o 2 16 0 1229.73 1079.49 189.33 o 4 16 0 892.79 853.57 138.73 o 6 16 0 1114.62 643.84 166.84 o 8 16 0 2051.36 1491.53 331.93 o 1 17 0 1609.34 1684.61 211.57 o 3 17 0 14.84 -15.07 208.18 o 5 17 0 616.31 633.56 262.11 o 7 17 0 338.01 302.20 437.59 o 4 18 0 5.49 7.66 261.57 o -15 1 1 353.88 284.09 193.01 o -13 1 1 7117.73 7777.05 422.70 o -11 1 1 9399.38 11095.57 305.18 o -9 1 1 138.34 180.61 81.65 o -7 1 1 1067.41 597.98 45.26 o -5 1 1 13054.49 14228.70 259.89 o -3 1 1 493.65 163.58 24.28 o 1 1 1 12761.53 10182.46 207.50 o 3 1 1 1375.95 615.83 49.98 o 5 1 1 33516.99 34638.38 673.34 o 7 1 1 46864.16 44561.30 774.68 o 9 1 1 256.29 235.19 75.74 o 11 1 1 6820.17 7291.96 228.51 o 13 1 1 4809.70 5600.20 235.81 o 15 1 1 1291.61 977.51 211.65 o -14 2 1 369.85 352.38 137.48 o -12 2 1 14455.83 15727.08 480.23 o -10 2 1 16276.05 17853.83 1303.52 o -8 2 1 716.74 875.30 64.42 o -6 2 1 9391.45 9089.00 183.30 o -4 2 1 26745.04 32040.05 821.15 o -2 2 1 20566.06 26314.52 567.39 o 0 2 1 22997.38 20817.23 468.83 o 2 2 1 7886.68 5985.14 116.47 o 4 2 1 14418.08 15808.16 302.00 o 6 2 1 89290.58 89555.48 2308.29 o 8 2 1 22091.20 21057.52 583.39 o 10 2 1 3462.17 3460.56 153.04 o 12 2 1 14356.29 16206.63 509.10 o 14 2 1 4877.94 5025.19 309.84 o -15 3 1 489.50 571.47 246.52 o -13 3 1 802.13 739.36 176.03 o -11 3 1 8978.88 9619.56 309.06 o -9 3 1 19294.71 20069.67 1669.10 o -7 3 1 7258.92 7122.64 144.51 o -5 3 1 27272.49 30092.58 553.73 o -3 3 1 72444.66 75793.81 1452.44 o -1 3 1 100543.76 102575.53 3364.50 o 1 3 1 252.88 244.80 15.09 o 3 3 1 47093.50 45677.88 809.36 o 5 3 1 41601.28 42672.99 879.57 o 7 3 1 14048.08 15285.09 329.83 o 9 3 1 148.84 74.81 84.60 o 11 3 1 3433.31 3841.05 192.58 o 13 3 1 4413.57 3931.33 201.33 o 15 3 1 1353.62 1007.69 230.97 o -14 4 1 1093.06 1017.36 254.72 o -12 4 1 284.32 427.38 158.89 o -10 4 1 10735.24 11121.91 341.61 o -8 4 1 34038.07 33252.60 722.28 o -6 4 1 921.81 843.58 47.29 o -4 4 1 60663.07 60859.13 1141.15 o -2 4 1 135808.25 133202.00 2552.09 o 0 4 1 14690.97 16047.72 278.02 o 2 4 1 63671.59 55658.79 926.36 o 4 4 1 44410.16 43149.87 1271.99 o 6 4 1 1584.44 2112.53 58.84 o 8 4 1 1959.94 1592.31 92.01 o 10 4 1 280.56 324.23 98.61 o 12 4 1 729.64 550.04 144.60 o 14 4 1 357.63 288.41 186.99 o -15 5 1 7.85 -33.21 214.31 o -13 5 1 93.65 114.69 178.81 o -11 5 1 4322.29 4638.98 185.88 o -9 5 1 20.74 7.66 89.92 o -7 5 1 4437.17 3682.74 289.16 o -5 5 1 39.04 119.89 40.53 o -3 5 1 1295.02 2418.87 77.32 o -1 5 1 5927.02 5318.76 98.73 o 1 5 1 6487.84 5489.89 95.51 o 3 5 1 20333.71 20220.14 382.31 o 5 5 1 11451.41 11784.30 408.90 o 7 5 1 5754.58 5468.57 149.67 o 9 5 1 3832.09 3422.41 112.50 o 11 5 1 4704.89 4646.08 199.95 o 13 5 1 1594.18 1441.10 180.39 o -14 6 1 37.38 -53.64 222.23 o -12 6 1 636.95 538.28 157.12 o -10 6 1 5644.80 5384.80 215.35 o -8 6 1 7856.75 7467.11 183.52 o -6 6 1 364.16 368.69 55.10 o -4 6 1 29564.49 29496.29 560.67 o -2 6 1 53644.69 50982.39 912.42 o 0 6 1 8311.02 9055.35 147.42 o 2 6 1 16987.80 15639.98 254.55 o 4 6 1 28102.91 27226.32 514.03 o 6 6 1 5547.57 6083.99 795.45 o 8 6 1 6.88 59.01 71.52 o 10 6 1 140.53 107.29 156.08 o 12 6 1 685.85 682.88 171.68 o 14 6 1 935.08 603.45 206.17 o -13 7 1 12.28 7.66 166.55 o -11 7 1 3819.60 4000.74 198.38 o -9 7 1 31326.20 32588.88 989.00 o -7 7 1 19733.12 18073.62 490.46 o -5 7 1 16330.00 16006.23 592.05 o -3 7 1 137194.94 133525.44 3002.48 o -1 7 1 105694.62 104352.52 1648.63 o 1 7 1 3045.97 2172.03 44.11 o 3 7 1 100875.16 96298.16 3597.87 o 5 7 1 31431.24 31430.42 2191.42 o 7 7 1 1343.50 1507.10 82.54 o 9 7 1 1868.41 1651.85 135.69 o 11 7 1 854.60 659.40 150.48 o 13 7 1 2141.06 1790.30 260.90 o -14 8 1 92.30 92.22 242.67 o -12 8 1 1741.55 1739.10 227.67 o -10 8 1 11850.86 12214.50 436.35 o -8 8 1 14216.11 14910.80 482.10 o -6 8 1 457.89 620.80 73.06 o -4 8 1 32255.46 31695.17 1574.70 o -2 8 1 62378.84 60332.29 1010.73 o 0 8 1 14860.95 14582.49 235.24 o 2 8 1 14449.80 12986.20 356.64 o 4 8 1 35090.88 33735.78 2005.30 o 6 8 1 13899.29 14025.39 335.84 o 8 8 1 455.81 396.48 84.56 o 10 8 1 1175.03 1342.91 144.36 o 12 8 1 3118.28 2479.70 236.67 o -13 9 1 760.24 761.57 264.93 o -11 9 1 2703.83 2648.51 182.22 o -9 9 1 663.63 704.09 136.94 o -7 9 1 1058.26 919.82 73.59 o -5 9 1 1851.09 1778.48 240.74 o -3 9 1 20.15 55.70 45.26 o -1 9 1 499.86 575.48 37.24 o 1 9 1 4430.42 3658.53 215.25 o 3 9 1 281.87 189.44 37.99 o 5 9 1 4408.38 4321.90 132.98 o 7 9 1 10709.44 11705.16 317.53 o 9 9 1 29.18 -79.19 158.37 o 11 9 1 2022.39 1803.07 193.19 o 13 9 1 1832.49 1507.06 243.26 o -12 10 1 242.60 148.42 171.15 o -10 10 1 1109.98 1129.80 142.82 o -8 10 1 5871.49 5808.43 208.19 o -6 10 1 1083.46 1020.49 84.06 o -4 10 1 10070.63 9433.03 1164.05 o -2 10 1 21506.28 19292.38 1579.66 o 0 10 1 1699.40 1739.36 73.09 o 2 10 1 14971.21 13518.08 1421.64 o 4 10 1 9745.95 8935.02 674.77 o 6 10 1 216.59 150.72 55.94 o 8 10 1 1682.98 1777.47 123.68 o 10 10 1 0.78 -22.99 135.38 o 12 10 1 95.06 222.24 180.85 o -11 11 1 5154.31 4130.27 324.97 o -9 11 1 8111.71 8188.55 356.91 o -7 11 1 45.57 5.11 102.69 o -5 11 1 2968.95 3092.99 134.97 o -3 11 1 27304.77 27298.88 3654.06 o -1 11 1 3456.94 3291.67 370.60 o 1 11 1 657.36 642.48 83.93 o 3 11 1 5510.85 5240.60 662.75 o 5 11 1 12777.86 13517.24 317.68 o 7 11 1 2703.00 2444.68 160.00 o 9 11 1 432.02 450.63 178.06 o 11 11 1 2002.86 1479.78 190.63 o -12 12 1 5421.99 4515.81 346.70 o -10 12 1 6933.10 6670.93 289.02 o -8 12 1 1001.25 812.72 141.29 o -6 12 1 1724.15 2065.23 156.13 o -4 12 1 7220.46 7187.22 180.13 o -2 12 1 14373.20 15011.25 372.18 o 0 12 1 8262.30 8210.69 1446.01 o 2 12 1 621.70 559.72 62.48 o 4 12 1 14908.73 12821.03 1453.86 o 6 12 1 22025.29 22181.43 890.22 o 8 12 1 5240.58 5155.95 254.17 o 10 12 1 1687.21 1743.40 202.63 o -11 13 1 3761.82 3427.69 272.22 o -9 13 1 1508.05 1191.96 157.14 o -7 13 1 45.56 137.43 130.28 o -5 13 1 1811.07 1743.53 101.19 o -3 13 1 4471.06 4065.77 122.48 o -1 13 1 4052.36 4400.93 161.08 o 1 13 1 2535.36 2648.64 119.61 o 3 13 1 197.18 39.62 270.78 o 5 13 1 11497.60 11551.39 435.03 o 7 13 1 9509.31 10401.04 319.89 o 9 13 1 120.96 207.42 179.07 o 11 13 1 2908.90 2664.03 375.68 o -10 14 1 1.57 -55.94 249.56 o -8 14 1 285.15 258.26 143.05 o -6 14 1 77.85 40.62 132.58 o -4 14 1 323.52 288.41 97.84 o -2 14 1 1309.57 1387.93 112.94 o 0 14 1 323.66 347.93 120.58 o 2 14 1 364.99 370.93 97.33 o 4 14 1 493.12 344.11 127.48 o 6 14 1 199.52 84.55 115.21 o 8 14 1 5.42 -30.91 171.91 o 10 14 1 87.86 -2.55 473.08 o -9 15 1 42.13 92.21 189.28 o -7 15 1 880.81 910.53 149.46 o -5 15 1 56.34 53.64 151.22 o -3 15 1 30.81 107.29 106.77 o -1 15 1 24.05 -25.54 135.38 o 1 15 1 1399.66 1284.46 108.59 o 3 15 1 96.34 92.22 125.17 o 5 15 1 836.01 723.01 152.27 o 7 15 1 2200.91 2519.64 299.49 o 9 15 1 58.40 55.94 459.03 o -8 16 1 755.10 446.31 303.25 o -6 16 1 467.88 510.41 182.65 o -4 16 1 2945.74 2545.58 203.95 o -2 16 1 5470.80 4736.47 166.98 o 0 16 1 2153.50 2134.83 158.95 o 2 16 1 66.47 104.22 196.18 o 4 16 1 4201.92 3786.27 248.99 o 6 16 1 7183.74 6937.96 446.57 o 8 16 1 2217.08 2033.31 346.51 o -7 17 1 275.58 189.03 416.90 o -5 17 1 1358.55 1049.86 229.18 o -3 17 1 12056.33 10158.32 754.69 o 1 17 1 16.64 -97.07 197.20 o 3 17 1 2039.05 2315.90 345.48 o 5 17 1 7461.62 6458.06 577.03 o 2 18 1 2009.78 2005.91 362.34 o 4 18 1 4438.55 3252.71 426.66 o -16 0 2 344.36 370.92 447.81 o -14 0 2 4109.23 3804.91 280.69 o -12 0 2 15551.53 17205.22 677.36 o -10 0 2 25358.72 26851.80 1096.61 o -8 0 2 68.05 66.16 78.93 o -6 0 2 178387.41 180704.73 5113.34 o -4 0 2 225858.27 236560.19 6534.23 o -2 0 2 3738.53 5452.86 156.98 o 0 0 2 73387.55 64342.24 2286.07 o 4 0 2 1279.38 1934.59 71.06 o 6 0 2 108.27 135.13 65.91 o 8 0 2 11465.80 8835.87 666.20 o 10 0 2 2472.26 2560.94 225.17 o 12 0 2 4061.63 4149.36 319.30 o 14 0 2 1999.50 2315.87 389.17 o -15 1 2 251.50 214.99 158.67 o -13 1 2 3731.44 3815.80 221.25 o -11 1 2 9955.22 11103.18 319.77 o -9 1 2 1472.73 1142.02 67.67 o -7 1 2 30583.29 33542.31 690.05 o -5 1 2 83753.95 85199.52 1563.63 o -3 1 2 7636.55 7574.56 152.02 o -1 1 2 15115.66 13899.73 427.89 o 1 1 2 59900.39 56875.76 1226.29 o 3 1 2 16686.02 17966.87 360.87 o 5 1 2 2417.70 3303.76 75.90 o 7 1 2 968.44 836.24 54.59 o 11 1 2 4053.28 4086.04 179.49 o 13 1 2 1484.78 1781.76 266.24 o -16 2 2 186.88 122.62 232.71 o -14 2 2 1081.38 1198.77 241.44 o -12 2 2 682.43 571.59 174.87 o -10 2 2 2058.89 2328.69 143.50 o -8 2 2 287.12 360.47 59.72 o -6 2 2 169.73 144.90 41.38 o -4 2 2 431.75 273.74 32.03 o -2 2 2 19470.54 19396.52 405.59 o 0 2 2 4331.39 3094.99 75.81 o 2 2 2 4123.21 4345.83 110.01 o 4 2 2 24488.92 23627.43 478.11 o 6 2 2 6195.95 5504.10 114.01 o 8 2 2 3063.67 2992.09 97.52 o 10 2 2 7459.24 8013.91 238.57 o 12 2 2 377.11 294.19 154.37 o 14 2 2 272.45 288.75 211.44 o -15 3 2 146.94 260.04 202.06 o -13 3 2 417.71 526.50 171.67 o -11 3 2 8126.61 8439.53 269.47 o -9 3 2 5693.45 6026.01 150.83 o -7 3 2 13928.03 13323.98 723.92 o -5 3 2 73436.43 70577.30 1286.96 o -3 3 2 4206.71 4238.61 79.22 o -1 3 2 26106.47 23029.22 480.05 o 1 3 2 58572.26 50460.18 1086.50 o 3 3 2 1575.39 2458.16 72.60 o 5 3 2 8712.52 7483.61 197.32 o 7 3 2 1768.65 1607.32 71.05 o 9 3 2 1168.90 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