#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/31/2213199.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_2213199_Fobs
loop_
_publ_author_name
'Li, Jun-Ying'
'Harrison, William T. A.'
'Li, Tian-Duo'
_publ_section_title
;
 Octamethyl-1\k^2^<i>C</i>,2\k^2^<i>C</i>,3\k^2^<i>C</i>,4\k^2^<i>C</i>-bis(\m~2~-2-methylpyrazine-5-carboxylato)-1:2\k^2^<i>O</i>:<i>O</i>;3:4\k^2^<i>O</i>:<i>O</i>-bis(2-methylpyrazine-5-carboxylato)-1\k<i>O</i>,4\k<i>O</i>-di-\m~3~-oxido-1:2:3\k^3^<i>O</i>:<i>O</i>:<i>O</i>;2:3:4\k^3^<i>O</i>:<i>O</i>:<i>O</i>-tetratin(IV)
 hexahydrate
;
_journal_coeditor_code           CF2092
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1246
_journal_page_last               m1248
_journal_volume                  63
_journal_year                    2007
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 125.137
_cell_angle_gamma                90.000
_cell_length_a                   23.7350
_cell_length_b                   7.5430
_cell_length_c                   16.4680
_exptl_crystal_F_000             1264.00
_reflns_d_resolution_high        0.8107
_[local]_cod_data_source_file    cf2092Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' 0403268   C2/m         R = 0.04'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            677.98
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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 21141.87 21258.25 686.14 o
4 0 0 694.49 665.87 42.27 o
6 0 0 53977.27 59052.05 4695.71 o
8 0 0 26422.83 26719.46 2024.83 o
10 0 0 3042.04 3000.14 151.57 o
12 0 0 1533.94 1570.45 113.26 o
14 0 0 11497.25 10770.08 423.74 o
16 0 0 126.66 42.20 83.37 o
18 0 0 71.17 -60.98 101.61 o
20 0 0 167.90 116.19 128.18 o
22 0 0 164.70 91.71 157.88 o
1 1 0 185062.19 175229.19 18483.63 o
3 1 0 4741.27 4441.84 132.09 o
5 1 0 6310.03 5747.94 144.42 o
7 1 0 27930.10 26673.21 700.31 o
9 1 0 25144.22 24476.96 655.77 o
11 1 0 938.64 867.23 87.90 o
13 1 0 4195.84 4112.19 168.47 o
15 1 0 13925.95 14362.52 440.85 o
17 1 0 2106.31 2055.26 162.29 o
19 1 0 46.78 -61.45 61.45 o
21 1 0 331.78 183.58 103.91 o
23 1 0 296.06 344.46 128.02 o
0 2 0 459650.34 520738.09 21983.07 o
2 2 0 50.49 81.26 19.06 o
4 2 0 1.72 9.48 13.17 o
6 2 0 41812.84 40616.72 911.61 o
8 2 0 35092.73 34522.45 1275.70 o
10 2 0 5302.64 5319.00 264.97 o
12 2 0 2234.96 1904.71 107.28 o
14 2 0 12883.81 12293.80 386.69 o
16 2 0 46.29 16.78 56.06 o
18 2 0 54.51 -46.07 66.07 o
20 2 0 496.23 399.18 102.12 o
22 2 0 70.88 14.31 79.53 o
1 3 0 128992.52 143682.22 4306.36 o
3 3 0 4599.32 4537.99 128.49 o
5 3 0 8960.28 8621.52 300.03 o
7 3 0 25229.23 24600.74 1064.83 o
9 3 0 15120.96 15360.43 461.48 o
11 3 0 443.45 380.99 60.58 o
13 3 0 3052.29 2851.57 144.78 o
15 3 0 7366.34 7155.19 266.80 o
17 3 0 1096.63 1051.74 114.15 o
19 3 0 36.69 -64.09 64.09 o
21 3 0 137.81 -41.96 83.32 o
0 4 0 218842.23 209284.20 8857.08 o
2 4 0 14259.83 15002.92 718.17 o
4 4 0 6.42 -17.53 31.04 o
6 4 0 19356.11 18293.16 542.05 o
8 4 0 16356.79 16401.82 477.32 o
10 4 0 2305.34 2133.21 117.76 o
12 4 0 574.52 463.46 75.49 o
14 4 0 4772.99 4625.90 205.44 o
16 4 0 2.09 47.71 64.21 o
18 4 0 6.28 -61.25 61.25 o
20 4 0 70.58 33.12 113.67 o
1 5 0 36118.59 35678.78 2434.95 o
3 5 0 1663.40 1469.15 90.23 o
5 5 0 3848.76 3444.00 127.11 o
7 5 0 14824.83 14736.40 795.46 o
9 5 0 7551.10 7716.94 272.36 o
11 5 0 145.82 116.06 63.59 o
13 5 0 2303.00 2434.99 146.38 o
15 5 0 3427.03 3134.57 193.16 o
17 5 0 356.59 233.97 89.22 o
19 5 0 6.91 -89.34 89.34 o
0 6 0 40879.61 40728.91 1843.08 o
2 6 0 4296.33 4627.09 180.00 o
4 6 0 62.56 -13.35 39.20 o
6 6 0 8088.39 8000.74 399.10 o
8 6 0 9523.45 9812.46 429.81 o
10 6 0 1297.63 1180.28 147.61 o
12 6 0 557.35 672.38 136.51 o
14 6 0 2918.99 3032.20 217.46 o
16 6 0 25.02 1.53 91.84 o
18 6 0 46.28 -100.87 106.68 o
1 7 0 15950.98 15819.86 460.55 o
3 7 0 782.13 700.67 80.78 o
5 7 0 2010.11 2042.42 169.95 o
7 7 0 6706.74 6345.23 511.68 o
9 7 0 2499.34 2808.76 374.89 o
11 7 0 37.04 -24.04 90.32 o
13 7 0 704.52 723.87 147.20 o
15 7 0 811.47 898.75 154.34 o
2 8 0 2673.58 2568.28 250.60 o
4 8 0 40.76 -82.68 82.68 o
6 8 0 2869.75 2822.97 203.27 o
8 8 0 3036.35 3562.57 232.31 o
10 8 0 378.85 382.22 117.90 o
12 8 0 93.55 148.94 120.25 o
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-22 0 1 436.46 322.01 159.96 o
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-16 0 1 226.16 143.30 83.89 o
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-12 0 1 50.97 -5.51 39.58 o
-10 0 1 448.57 362.82 140.68 o
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-4 0 1 4927.31 4975.48 140.34 o
-2 0 1 56624.24 61942.26 2801.33 o
2 0 1 8.10 -12.96 13.44 o
4 0 1 129417.23 119272.41 5048.54 o
6 0 1 115957.36 119226.37 3706.74 o
8 0 1 41897.41 45894.23 1467.36 o
10 0 1 4256.79 4112.01 194.62 o
12 0 1 27497.04 26078.05 1216.57 o
14 0 1 12523.97 11593.83 625.99 o
16 0 1 2471.46 2196.22 231.86 o
18 0 1 1314.03 1176.00 216.75 o
20 0 1 4751.99 5508.92 423.40 o
22 0 1 1045.80 997.83 234.46 o
-23 1 1 2137.79 2096.50 197.35 o
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-19 1 1 4644.33 4658.99 210.23 o
-17 1 1 9075.47 8812.52 306.65 o
-15 1 1 60.45 -22.32 42.55 o
-13 1 1 680.20 566.69 65.69 o
-11 1 1 494.51 314.27 46.73 o
-9 1 1 55.48 -3.54 20.73 o
-7 1 1 8167.14 8302.16 204.28 o
-5 1 1 945.41 941.49 36.60 o
-3 1 1 46218.22 45987.77 885.75 o
-1 1 1 104181.05 104816.52 6786.12 o
1 1 1 5836.67 5655.49 171.55 o
3 1 1 6400.19 6153.50 258.35 o
5 1 1 100379.25 99550.14 4270.54 o
7 1 1 83745.04 90582.77 4359.48 o
9 1 1 4.55 43.06 29.93 o
11 1 1 22835.63 22311.04 820.69 o
13 1 1 17926.39 18196.62 758.55 o
15 1 1 8821.58 8481.45 297.17 o
17 1 1 82.63 -47.52 58.08 o
19 1 1 4979.01 5375.79 291.10 o
21 1 1 2295.90 2278.81 203.60 o
-24 2 1 3012.19 3080.11 202.64 o
-22 2 1 649.38 391.58 102.84 o
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-18 2 1 8661.02 8560.38 311.65 o
-16 2 1 46.33 61.24 76.09 o
-14 2 1 41.47 -35.41 35.41 o
-12 2 1 131.69 35.11 39.91 o
-10 2 1 1437.05 1248.85 56.83 o
-8 2 1 3922.63 3557.18 107.31 o
-6 2 1 676.57 789.19 41.39 o
-4 2 1 11183.60 11316.51 236.33 o
-2 2 1 32324.61 33061.94 1123.86 o
0 2 1 22127.05 22405.43 989.50 o
2 2 1 9479.22 10294.68 284.24 o
4 2 1 17713.33 17229.59 400.56 o
6 2 1 45954.23 44208.56 1143.09 o
8 2 1 23953.83 25288.99 1160.51 o
10 2 1 4853.81 4570.19 173.49 o
12 2 1 29078.98 28350.39 845.48 o
14 2 1 13100.47 12096.72 470.23 o
16 2 1 1325.87 1224.47 117.20 o
18 2 1 2261.69 2172.56 148.27 o
20 2 1 4518.97 4529.27 230.34 o
22 2 1 634.58 503.26 133.82 o
-23 3 1 1496.17 1586.42 156.30 o
-21 3 1 76.71 -66.48 66.48 o
-19 3 1 3150.16 2776.56 165.57 o
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-15 3 1 71.00 -12.86 45.98 o
-13 3 1 180.12 68.36 51.85 o
-11 3 1 43.41 40.47 88.39 o
-9 3 1 52.55 82.72 28.30 o
-7 3 1 2856.64 2934.77 145.30 o
-5 3 1 37.10 17.63 17.46 o
-3 3 1 27968.27 29140.02 855.76 o
-1 3 1 68163.55 70971.69 2448.76 o
1 3 1 4086.15 4156.86 182.97 o
3 3 1 8532.53 8035.23 354.62 o
5 3 1 68405.47 68280.68 3052.68 o
7 3 1 52657.64 52012.96 2516.55 o
9 3 1 47.56 -4.55 35.75 o
11 3 1 15354.86 15363.02 697.28 o
13 3 1 13330.78 13566.68 745.32 o
15 3 1 6114.53 5923.41 241.08 o
17 3 1 45.09 -50.50 62.98 o
19 3 1 3314.04 3406.29 194.83 o
21 3 1 1677.78 1769.80 167.16 o
-22 4 1 284.40 91.82 108.13 o
-20 4 1 418.52 344.78 94.62 o
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-14 4 1 587.23 533.93 87.62 o
-12 4 1 8.86 -27.43 47.20 o
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0 4 1 17629.82 18052.09 599.50 o
2 4 1 225.13 137.63 36.02 o
4 4 1 34089.61 35033.31 1978.57 o
6 4 1 46403.57 45492.54 1794.51 o
8 4 1 13944.51 14149.31 738.85 o
10 4 1 1950.67 1725.57 122.28 o
12 4 1 14033.16 13887.79 461.03 o
14 4 1 7032.55 7009.68 270.88 o
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20 4 1 2546.68 2819.59 192.40 o
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-13 5 1 77.51 -14.50 59.09 o
-11 5 1 18.17 64.32 54.84 o
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-7 5 1 1073.61 1083.20 90.68 o
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-3 5 1 10815.59 12213.19 668.96 o
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1 5 1 1942.25 2076.75 105.94 o
3 5 1 2031.49 1778.70 101.73 o
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9 5 1 206.49 251.55 65.75 o
11 5 1 7196.29 7288.26 290.11 o
13 5 1 8095.51 8251.27 642.70 o
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4 6 1 6767.70 6556.49 441.23 o
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10 6 1 991.06 954.43 120.82 o
12 6 1 7658.58 7957.97 306.13 o
14 6 1 3961.17 4320.54 298.55 o
16 6 1 245.05 205.87 114.78 o
-15 7 1 31.47 21.10 110.01 o
-13 7 1 4.29 -84.94 84.94 o
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11 7 1 2868.83 3227.54 400.41 o
13 7 1 3314.10 4053.46 292.55 o
-12 8 1 13.89 15.96 109.05 o
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0 8 1 2715.00 2763.47 205.96 o
4 8 1 3953.98 3308.16 291.80 o
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10 8 1 310.06 440.49 123.88 o
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4 0 2 40099.99 43803.66 1895.68 o
6 0 2 16042.78 16569.98 769.73 o
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12 0 2 19286.94 18255.26 901.49 o
14 0 2 4191.09 4160.07 310.03 o
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22 0 2 454.37 245.42 187.06 o
-25 1 2 3313.46 3837.61 264.68 o
-23 1 2 28.20 -69.09 69.09 o
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-19 1 2 7124.69 6705.98 260.32 o
-17 1 2 10884.22 10826.21 352.01 o
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-13 1 2 18053.30 17911.59 434.95 o
-11 1 2 34511.27 36359.38 824.65 o
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-7 1 2 2011.93 2219.54 63.63 o
-5 1 2 1738.41 1872.70 47.87 o
-3 1 2 2748.68 2542.20 85.45 o
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1 1 2 3345.70 3681.33 95.14 o
3 1 2 5358.19 4985.96 153.84 o
5 1 2 27303.29 28028.82 637.08 o
7 1 2 9358.03 10492.00 261.64 o
9 1 2 13469.15 13491.11 335.23 o
11 1 2 23429.85 23862.27 1394.74 o
13 1 2 6339.34 6159.65 233.09 o
15 1 2 1.73 -47.80 47.80 o
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19 1 2 9130.78 9602.31 533.81 o
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-7 3 2 49.44 24.88 21.25 o
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11 3 2 18270.75 18999.88 790.05 o
13 3 2 4875.26 4904.70 207.26 o
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14 4 2 2283.80 2150.11 141.46 o
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-9 5 2 1094.37 1123.17 94.24 o
-7 5 2 11.89 -28.83 28.83 o
-5 5 2 53.21 52.41 36.54 o
-3 5 2 37.95 388.32 369.43 o
-1 5 2 169.98 198.41 45.60 o
1 5 2 249.99 244.39 42.49 o
3 5 2 3774.03 3569.18 148.86 o
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7 5 2 1841.91 1753.96 126.09 o
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11 5 2 9269.72 9090.87 324.44 o
13 5 2 3064.07 3020.68 332.00 o
15 5 2 2.77 -69.30 69.30 o
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