#------------------------------------------------------------------------------
#$Date: 2011-02-15 17:23:33 +0200 (Tue, 15 Feb 2011) $
#$Revision: 11387 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2228446.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2228446_Fobs
loop_
_publ_author_name
'Blasberg, Florian'
'Lerner, Hans-Wolfram'
'Bolte, Michael'
_publ_section_title
;
 Tetra-\m~3~-<i>tert</i>-butanolato-tetrathallium(I)
;
_journal_coeditor_code           KJ2165
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1621
_journal_volume                  66
_journal_year                    2010
_space_group_IT_number           218
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   17.1500
_cell_length_b                   17.1500
_cell_length_c                   17.1500
_exptl_crystal_F_000             3904.00
_reflns_d_resolution_high        0.8408
_[local]_cod_data_source_file    kj2165Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' wa1126 in   P -4 3 n'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            1397.80
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y+1/2, -x+1/2, -z+1/2'
'-x, -y, z'
'-y+1/2, x+1/2, -z+1/2'
'x, -y, -z'
'-y+1/2, -x+1/2, z+1/2'
'-x, y, -z'
'y+1/2, x+1/2, z+1/2'
'z, x, y'
'x+1/2, -z+1/2, -y+1/2'
'-z, -x, y'
'-x+1/2, z+1/2, -y+1/2'
'z, -x, -y'
'-x+1/2, -z+1/2, y+1/2'
'-z, x, -y'
'x+1/2, z+1/2, y+1/2'
'y, z, x'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'y, -z, -x'
'-y, -z, x'
'-y, z, -x'
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 2 2 498.82 1488.60 2059.80 o
2 2 2 720644.13 488652.44 167563.06 o
0 1 3 24.40 159.41 790.15 o
-1 2 3 6526.73 5697.96 2781.19 o
0 2 3 4587.76 5407.03 1683.03 o
1 2 3 6245.22 5063.67 2190.79 o
-2 3 3 247.36 -1679.33 3591.58 o
0 3 3 4289.66 5139.88 3351.54 o
2 3 3 173.51 954.09 3164.02 o
0 0 4 1540675.50 1010912.56 116997.45 o
-1 1 4 9455.30 11826.69 2783.03 o
0 1 4 5757.57 7896.41 2090.68 o
1 1 4 10481.31 12696.42 3412.72 o
-2 2 4 507374.34 496729.44 51281.13 o
-1 2 4 179223.84 186986.36 8872.47 o
0 2 4 70934.49 75367.23 2739.86 o
1 2 4 173413.34 178605.64 4187.28 o
2 2 4 512384.94 532475.13 11739.65 o
-3 3 4 902278.88 866838.69 27150.65 o
-2 3 4 640637.69 608267.75 17940.87 o
-1 3 4 162128.86 174516.97 13447.98 o
0 3 4 650.62 6439.56 2512.65 o
1 3 4 161035.30 163990.34 4304.54 o
2 3 4 649586.50 684446.06 13060.78 o
3 3 4 896817.94 935825.38 23504.68 o
-4 4 4 555399.31 526828.63 14231.86 o
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0 4 4 156790.00 175168.98 8784.93 o
2 4 4 13599.63 21232.51 5074.69 o
4 4 4 533521.19 545896.56 14698.77 o
0 1 5 9.24 1044.44 1894.63 o
-1 2 5 123387.13 142129.34 6170.68 o
0 2 5 150162.98 175091.39 7252.73 o
1 2 5 121473.69 141367.86 3978.39 o
-2 3 5 8990.78 7288.98 2377.99 o
-1 3 5 6996.75 7827.55 2313.87 o
0 3 5 56.74 1448.01 2083.02 o
1 3 5 7010.16 7196.55 2036.83 o
2 3 5 9396.15 10881.90 2406.80 o
-3 4 5 269576.56 252618.28 4195.63 o
-2 4 5 193964.31 200931.70 7854.51 o
-1 4 5 86879.06 91655.19 3077.80 o
0 4 5 841.02 2210.56 2636.19 o
1 4 5 86622.23 94395.77 3961.31 o
2 4 5 186941.42 187826.16 3637.37 o
3 4 5 276637.75 290651.94 5417.91 o
-4 5 5 55038.72 52434.92 3423.62 o
-2 5 5 97902.70 105993.33 11074.20 o
0 5 5 3508.02 2990.06 2672.75 o
2 5 5 91443.47 89669.24 6090.75 o
4 5 5 50221.83 50558.03 2731.31 o
0 0 6 1307912.38 1368538.13 86082.31 o
-1 1 6 814078.69 791000.63 43412.40 o
0 1 6 992015.38 975133.25 35200.24 o
1 1 6 819251.88 801061.06 17622.05 o
-2 2 6 154781.39 162399.23 6084.73 o
-1 2 6 19737.84 21536.91 1985.22 o
0 2 6 222.78 4256.87 1898.85 o
1 2 6 19003.10 20674.00 2226.91 o
2 2 6 149373.34 161765.78 7221.28 o
-3 3 6 3819.73 3123.55 3322.04 o
-2 3 6 12946.79 13872.65 2275.45 o
-1 3 6 4751.50 5489.25 2069.58 o
0 3 6 16054.37 20458.03 2002.89 o
1 3 6 4275.39 5217.57 2016.20 o
2 3 6 12046.70 11925.65 1998.75 o
3 3 6 5429.21 6839.26 2884.10 o
-4 4 6 37279.79 39359.85 3224.57 o
-3 4 6 2622.21 3513.65 2118.09 o
-2 4 6 6873.42 10026.42 1852.64 o
-1 4 6 140539.91 140685.59 6304.48 o
0 4 6 187432.63 197785.56 7933.69 o
1 4 6 141107.64 147599.47 3330.47 o
2 4 6 5028.82 6104.49 1931.95 o
3 4 6 1435.51 3358.67 1996.70 o
4 4 6 34396.64 37092.55 3427.68 o
-5 5 6 223514.44 216821.81 5138.46 o
-4 5 6 49458.36 43650.14 2452.70 o
-3 5 6 13668.66 11415.41 2067.92 o
-2 5 6 1454.71 2351.81 1639.39 o
-1 5 6 359560.97 345238.50 9310.64 o
0 5 6 467963.91 463168.78 10252.67 o
1 5 6 363589.06 385102.13 10003.86 o
2 5 6 1296.28 2670.89 2359.53 o
3 5 6 13699.00 13587.22 2194.07 o
4 5 6 43241.84 43894.21 2282.73 o
5 5 6 224161.92 222655.38 4198.93 o
-6 6 6 518624.25 451429.22 10134.40 o
-4 6 6 8099.14 10246.61 3020.18 o
-2 6 6 217180.64 199908.56 11986.85 o
0 6 6 38.53 6745.24 3237.81 o
2 6 6 231639.34 229202.45 7790.47 o
4 6 6 9430.87 12922.55 2627.17 o
6 6 6 530118.31 481650.06 8195.40 o
0 1 7 41.74 1510.09 1780.25 o
-1 2 7 251581.42 261935.70 6414.89 o
0 2 7 349140.56 366228.19 11545.55 o
1 2 7 248984.69 270984.16 6883.06 o
-2 3 7 4300.69 3461.68 1845.85 o
-1 3 7 8090.00 9073.22 2024.10 o
0 3 7 1493.79 1885.10 1738.31 o
1 3 7 8352.07 10146.70 2231.07 o
2 3 7 4717.03 4885.81 1913.16 o
-3 4 7 91984.54 90588.50 3382.65 o
-2 4 7 65707.09 65271.25 2617.71 o
-1 4 7 3752.56 5313.05 2115.70 o
0 4 7 1277.63 4759.32 2031.46 o
1 4 7 3948.97 7856.71 1957.38 o
2 4 7 69399.36 68749.77 2399.40 o
3 4 7 94866.73 96069.93 2736.93 o
-4 5 7 44686.98 43387.76 2462.57 o
-3 5 7 12689.45 12617.71 1832.46 o
-2 5 7 146121.59 147001.84 6943.55 o
-1 5 7 15671.75 24437.53 2326.12 o
0 5 7 2171.48 2575.79 2073.08 o
1 5 7 15994.88 16719.77 2400.54 o
2 5 7 146859.39 144921.97 4541.19 o
3 5 7 12123.97 12271.98 1907.38 o
4 5 7 43193.79 44288.25 2280.58 o
-5 6 7 346194.28 313910.00 7139.34 o
-4 6 7 100134.31 91932.81 2852.93 o
-3 6 7 6892.31 6412.41 1702.84 o
-2 6 7 2051.45 4519.27 1697.86 o
-1 6 7 614001.69 582206.19 12445.84 o
0 6 7 823205.75 750555.00 18460.07 o
1 6 7 608441.56 590464.00 20842.82 o
2 6 7 2209.90 4182.27 2483.94 o
3 6 7 7697.34 8470.65 2013.85 o
4 6 7 103385.58 95904.67 3114.02 o
5 6 7 343143.63 316164.38 3692.73 o
-6 7 7 484381.09 453057.97 14620.69 o
-4 7 7 37430.26 34889.59 3157.36 o
-2 7 7 211426.55 193512.00 9380.56 o
0 7 7 151.53 823.80 2821.20 o
2 7 7 213006.72 203104.95 9549.16 o
4 7 7 39346.32 34153.02 2768.23 o
6 7 7 488110.56 446189.97 12035.97 o
0 0 8 1953846.75 1941445.00 147067.59 o
-1 1 8 19191.67 20119.20 2307.36 o
0 1 8 5823.54 6152.27 1742.38 o
1 1 8 19605.42 21309.09 2602.57 o
-2 2 8 81457.27 87390.76 3284.67 o
-1 2 8 107724.55 111204.26 2383.82 o
0 2 8 142779.36 153854.19 5392.62 o
1 2 8 123323.68 131229.67 3314.28 o
2 2 8 85620.14 92491.98 3762.69 o
-3 3 8 443229.84 408014.69 17133.35 o
-2 3 8 252743.53 244224.80 10829.40 o
-1 3 8 122223.04 120743.69 3062.14 o
0 3 8 313.09 1046.31 1516.35 o
1 3 8 121073.74 127193.20 4290.06 o
2 3 8 263421.47 259587.48 5216.74 o
3 3 8 433986.09 443349.78 21565.58 o
-4 4 8 272901.50 241863.06 7781.25 o
-3 4 8 12121.16 10295.16 1892.98 o
-2 4 8 21649.32 20693.32 1865.93 o
-1 4 8 5479.17 5317.83 1784.09 o
0 4 8 245976.48 244866.95 8360.70 o
1 4 8 6060.74 7713.49 1880.03 o
2 4 8 22069.42 26508.86 2349.63 o
3 4 8 13379.50 13277.25 1851.76 o
4 4 8 264554.75 258248.09 9097.38 o
-5 5 8 35065.78 35234.61 7380.78 o
-4 5 8 17735.68 14722.45 2289.50 o
-3 5 8 145190.45 143349.52 5617.32 o
-2 5 8 231400.58 209837.72 7828.48 o
-1 5 8 70258.26 69591.23 2434.26 o
0 5 8 534.69 2827.37 2422.03 o
1 5 8 68779.22 69890.63 4063.90 o
2 5 8 223204.50 223196.45 4923.19 o
3 5 8 149757.81 144537.48 2673.92 o
4 5 8 18620.54 16370.83 1861.23 o
5 5 8 32049.89 33004.87 2972.02 o
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-4 6 8 53071.48 47752.13 2277.72 o
-3 6 8 31372.57 29652.44 1931.00 o
-2 6 8 6763.86 5805.79 1617.85 o
-1 6 8 222073.16 220536.94 4808.73 o
0 6 8 289402.97 282337.88 8640.38 o
1 6 8 221743.00 225574.27 6895.92 o
2 6 8 6245.00 7411.03 2339.03 o
3 6 8 29253.63 28603.50 2546.87 o
4 6 8 53895.16 51501.42 2275.08 o
5 6 8 187576.34 176676.13 2796.86 o
6 6 8 11995.15 11404.05 2675.89 o
-7 7 8 8634.69 8317.01 2820.49 o
-6 7 8 249530.98 239781.59 5295.39 o
-5 7 8 15168.62 12892.58 1981.85 o
-4 7 8 8120.35 7720.16 1607.30 o
-3 7 8 8516.55 8082.73 1696.22 o
-2 7 8 95391.25 87565.79 2881.39 o
-1 7 8 2408.81 2182.00 1805.79 o
0 7 8 3019.87 5174.08 2012.42 o
1 7 8 1639.59 2755.41 2090.59 o
2 7 8 100452.45 101450.52 3092.88 o
3 7 8 8454.68 6621.90 2040.11 o
4 7 8 8053.77 6748.17 1839.90 o
5 7 8 14485.67 12739.54 1845.21 o
6 7 8 248914.52 226774.72 3211.60 o
7 7 8 8986.61 9191.63 2778.14 o
-8 8 8 155063.28 147306.55 6600.79 o
-6 8 8 70512.93 68941.41 4195.99 o
-4 8 8 192751.97 188701.00 8591.44 o
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0 8 8 595665.81 581386.69 15534.85 o
2 8 8 34780.36 34393.30 3499.56 o
4 8 8 184785.22 166312.39 7156.51 o
6 8 8 69586.33 66515.77 3638.52 o
8 8 8 159095.83 136851.36 10546.71 o
0 1 9 2.91 1372.74 1715.80 o
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0 2 9 47995.51 49834.98 1946.02 o
1 2 9 26098.42 28525.67 2082.38 o
-2 3 9 18.47 613.56 1655.92 o
-1 3 9 9876.88 11179.59 1785.54 o
0 3 9 3048.00 3471.11 1848.23 o
1 3 9 9747.78 10270.87 1829.45 o
2 3 9 32.56 785.72 1907.85 o
-3 4 9 411159.25 392018.38 13694.80 o
-2 4 9 280464.19 269804.59 5724.66 o
-1 4 9 62840.55 61887.12 2320.34 o
0 4 9 3126.71 4385.45 1827.98 o
1 4 9 63112.59 64916.44 2373.39 o
2 4 9 275087.13 278050.56 7456.74 o
3 4 9 413911.34 410540.13 3892.99 o
-4 5 9 190357.66 173083.47 8003.44 o
-3 5 9 9639.04 8143.33 1688.06 o
-2 5 9 5325.19 4824.87 1765.02 o
-1 5 9 4284.37 5530.64 1661.12 o
0 5 9 10061.65 9448.78 2500.29 o
1 5 9 4590.78 5370.71 2151.64 o
2 5 9 5730.08 6350.71 1769.68 o
3 5 9 9898.98 9559.46 2031.13 o
4 5 9 188910.69 176207.88 3745.81 o
-5 6 9 26254.20 24577.78 1858.77 o
-4 6 9 26826.68 24645.80 1831.04 o
-3 6 9 1763.44 2930.39 1528.86 o
-2 6 9 7446.06 6732.36 1688.19 o
-1 6 9 83619.57 78142.35 2180.04 o
0 6 9 84222.94 80407.20 2843.82 o
1 6 9 84076.10 82208.59 3401.68 o
2 6 9 7343.80 6060.90 2543.36 o
3 6 9 2724.61 3506.73 2279.82 o
4 6 9 28722.79 28136.55 1816.12 o
5 6 9 25538.17 25157.20 1992.65 o
-6 7 9 50406.09 47470.40 2167.57 o
-5 7 9 12320.90 12215.11 2154.67 o
-4 7 9 40819.48 41591.75 1950.16 o
-3 7 9 6682.32 6035.67 1667.32 o
-2 7 9 15780.12 15844.92 1728.23 o
-1 7 9 6330.27 5501.49 1760.08 o
0 7 9 5057.41 4963.07 1824.63 o
1 7 9 6938.74 7574.53 1975.12 o
2 7 9 13906.85 13241.51 1927.67 o
3 7 9 7611.38 6503.77 1955.54 o
4 7 9 40355.92 39323.69 2217.20 o
5 7 9 11802.24 10509.77 2074.59 o
6 7 9 51039.16 48473.71 1986.81 o
-7 8 9 6768.40 7012.37 2064.49 o
-6 8 9 18312.63 18785.87 2372.14 o
-5 8 9 89116.70 88714.89 3015.83 o
-4 8 9 10520.18 10905.13 1813.58 o
-3 8 9 242113.03 222187.53 8003.33 o
-2 8 9 136597.11 123850.55 2676.64 o
-1 8 9 67445.23 65662.59 3351.45 o
0 8 9 6573.19 6978.48 1807.96 o
1 8 9 66796.09 67984.42 3122.52 o
2 8 9 142699.95 141263.86 2898.84 o
3 8 9 242760.56 235918.59 7198.42 o
4 8 9 10248.40 11687.01 2057.35 o
5 8 9 89717.77 80163.36 2341.03 o
6 8 9 16563.61 13916.15 2113.23 o
7 8 9 6791.70 8084.00 2176.47 o
-8 9 9 135049.61 128032.75 4394.64 o
-6 9 9 36749.18 36468.50 3006.55 o
-4 9 9 241599.56 239012.22 6650.48 o
-2 9 9 12712.34 11567.85 2241.17 o
0 9 9 13804.03 18908.63 3014.60 o
2 9 9 11513.07 8410.70 2827.13 o
4 9 9 244284.73 230984.70 7746.46 o
6 9 9 37303.14 31002.32 3500.87 o
8 9 9 138444.33 125224.79 5413.20 o
0 0 10 2326.76 9465.94 3843.84 o
-1 1 10 105414.59 115034.86 3208.39 o
0 1 10 31037.09 37200.24 2154.93 o
1 1 10 107232.58 119141.34 3409.74 o
-2 2 10 1091638.13 1034200.25 33672.48 o
-1 2 10 6971.88 8869.21 1660.07 o
0 2 10 2361.52 10634.73 2330.08 o
1 2 10 6000.91 6973.99 1716.11 o
2 2 10 1102848.25 1125334.00 38578.35 o
-3 3 10 1044.74 2875.31 2555.03 o
-2 3 10 8444.23 9846.47 1690.82 o
-1 3 10 8407.04 9014.44 1692.14 o
0 3 10 9753.67 11004.15 1940.19 o
1 3 10 8492.14 9094.61 1736.48 o
2 3 10 7100.03 8227.79 2034.90 o
3 3 10 1603.45 2172.40 2343.25 o
-4 4 10 252.23 1097.67 2144.28 o
-3 4 10 369140.88 340569.59 10001.97 o
-2 4 10 318100.72 303662.38 7298.64 o
-1 4 10 97277.12 96168.27 4085.52 o
0 4 10 699.41 4192.38 1782.67 o
1 4 10 101658.99 102762.12 3659.94 o
2 4 10 317997.06 327159.94 9704.45 o
3 4 10 363223.75 348694.28 12056.31 o
4 4 10 365.26 1688.51 2481.12 o
-5 5 10 6042.24 5059.17 2607.59 o
-4 5 10 136773.19 130828.48 3460.43 o
-3 5 10 5562.49 4849.67 1744.36 o
-2 5 10 8231.64 6459.43 1731.59 o
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0 5 10 42307.98 43903.27 2337.12 o
1 5 10 28829.49 28085.39 2203.82 o
2 5 10 7548.28 6806.50 1684.05 o
3 5 10 6018.96 7150.59 1819.20 o
4 5 10 129652.99 123388.70 2518.26 o
5 5 10 5935.83 4366.92 2044.16 o
-6 6 10 8166.34 13083.28 3731.94 o
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-3 6 10 12217.43 11608.21 1646.29 o
-2 6 10 25767.59 23897.40 1718.31 o
-1 6 10 9532.55 8621.26 2101.38 o
0 6 10 5300.72 7671.30 2039.05 o
1 6 10 9583.93 10138.54 2140.34 o
2 6 10 26996.55 26787.96 2415.52 o
3 6 10 11850.15 13042.15 1985.10 o
4 6 10 537.70 531.15 1705.05 o
5 6 10 17365.26 17112.54 1846.52 o
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-3 7 10 5693.41 5012.96 1550.61 o
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6 7 10 16185.38 14614.32 1882.55 o
7 7 10 30663.66 26087.13 2761.99 o
-8 8 10 2828.55 8083.45 4046.18 o
-7 8 10 35760.00 35922.82 2518.80 o
-6 8 10 4268.59 4324.67 1738.69 o
-5 8 10 134090.47 137229.50 2817.76 o
-4 8 10 1403.22 1623.10 1844.03 o
-3 8 10 209989.25 189874.23 5899.54 o
-2 8 10 87833.36 88147.79 2067.50 o
-1 8 10 32607.55 31826.48 1969.98 o
0 8 10 6.45 1932.74 1929.01 o
1 8 10 33099.20 35025.80 2004.87 o
2 8 10 87773.45 91172.25 3056.63 o
3 8 10 216153.92 207344.11 4202.93 o
4 8 10 1752.90 488.55 2383.06 o
5 8 10 129574.16 118493.76 2559.48 o
6 8 10 4056.51 3985.54 1899.41 o
7 8 10 38051.11 35343.79 2375.19 o
8 8 10 3825.16 4996.26 4368.14 o
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-8 9 10 109245.21 107470.52 2942.81 o
-7 9 10 19199.83 19523.73 2322.95 o
-6 9 10 4919.83 5640.11 2028.83 o
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1 9 10 16971.98 17592.79 2029.60 o
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4 9 10 209531.19 195527.73 3639.93 o
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