#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/77/2207707.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_2207707_Fobs
loop_
_publ_author_name
'Che, Guang-Bo'
'Liu, Chun-Bo'
'Cui, Yun-Cheng'
'Li, Chuan-Bi'
_publ_section_title
;
 <i>catena</i>-Poly[[bromomercury(II)]-di-\m-bromo-\k^4^<i>Br</i>:<i>Br</i>-[bromomercury(II)]-\m-1,4-bis(benzylsulfanyl)butane-\k^2^<i>S</i>:<i>S</i>']
;
_journal_coeditor_code           XU6080
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2704
_journal_page_last               m2705
_journal_volume                  61
_journal_year                    2005
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                70.077
_cell_angle_beta                 75.259
_cell_angle_gamma                88.526
_cell_length_a                   7.8468
_cell_length_b                   8.8428
_cell_length_c                   9.6395
_exptl_crystal_F_000             462.00
_reflns_d_resolution_high        0.7700
_[local]_cod_data_source_file    xu6080Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' 1 in P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            220.97
_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'
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 17852.10 17838.60 600.56 o
3 0 0 9733.33 9720.02 259.46 o
4 0 0 111.51 125.65 10.81 o
5 0 0 8996.11 8725.54 257.25 o
6 0 0 1024.58 822.09 67.01 o
7 0 0 96.50 82.72 16.67 o
8 0 0 35.19 31.90 9.84 o
9 0 0 157.07 172.46 39.37 o
-9 1 0 995.75 923.48 38.09 o
-8 1 0 8.54 10.48 8.93 o
-7 1 0 168.25 149.32 16.43 o
-6 1 0 1740.56 1541.73 38.64 o
-5 1 0 779.78 845.09 35.80 o
-4 1 0 2421.70 2256.23 62.08 o
-3 1 0 16389.89 16389.78 542.44 o
-2 1 0 1022.13 1131.10 20.61 o
-1 1 0 288.82 396.46 6.67 o
1 1 0 959.69 1291.75 27.83 o
2 1 0 48826.02 41255.81 2192.29 o
3 1 0 5067.85 5405.38 139.65 o
4 1 0 1353.04 1387.86 32.20 o
5 1 0 11210.04 11264.39 336.35 o
6 1 0 82.71 92.58 9.38 o
7 1 0 1707.75 1749.93 94.54 o
8 1 0 3.07 5.89 17.37 o
9 1 0 2.94 1.71 43.22 o
-9 2 0 815.66 787.40 40.65 o
-8 2 0 139.33 137.90 14.20 o
-7 2 0 3523.03 3111.00 124.12 o
-6 2 0 1052.40 925.33 52.38 o
-5 2 0 104.72 133.86 9.01 o
-4 2 0 9948.75 9826.67 324.13 o
-3 2 0 98.18 135.77 14.55 o
-2 2 0 10602.58 10353.85 453.39 o
-1 2 0 7777.40 8057.32 620.08 o
0 2 0 4860.46 5116.06 114.82 o
1 2 0 1463.75 1558.09 75.34 o
2 2 0 28029.21 26308.22 1127.07 o
3 2 0 4994.17 4815.90 224.20 o
4 2 0 8744.05 8918.77 271.16 o
5 2 0 3628.07 3604.76 81.47 o
6 2 0 93.98 112.07 22.30 o
7 2 0 2318.05 2022.87 109.08 o
8 2 0 248.84 192.87 38.63 o
9 2 0 102.71 73.60 44.51 o
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-8 3 0 347.72 328.28 31.88 o
-7 3 0 3328.25 3450.68 121.03 o
-6 3 0 1738.81 1849.09 82.00 o
-5 3 0 4206.43 4254.22 137.91 o
-4 3 0 3806.35 3677.36 220.92 o
-3 3 0 2794.37 2959.37 119.27 o
-2 3 0 17560.56 17440.78 926.90 o
-1 3 0 196.16 246.17 16.50 o
0 3 0 13935.48 16327.80 757.24 o
1 3 0 95.17 122.86 7.38 o
2 3 0 890.61 948.23 38.83 o
3 3 0 3003.22 2780.86 64.39 o
4 3 0 9400.54 8561.79 393.58 o
5 3 0 3159.11 3081.72 252.05 o
6 3 0 1167.45 1220.41 108.81 o
7 3 0 1128.29 1126.98 92.04 o
8 3 0 493.43 485.28 89.01 o
9 3 0 370.05 509.24 108.70 o
-9 4 0 37.60 49.21 40.65 o
-8 4 0 5.71 15.41 32.95 o
-7 4 0 215.07 230.47 150.63 o
-6 4 0 1896.01 2160.44 237.08 o
-5 4 0 6553.00 7121.58 480.74 o
-4 4 0 2397.82 2787.03 207.50 o
-3 4 0 890.15 978.55 48.79 o
-2 4 0 8747.20 9367.88 809.65 o
-1 4 0 5737.02 6833.03 182.98 o
0 4 0 8989.92 9918.95 399.13 o
1 4 0 119.99 164.66 18.05 o
2 4 0 73.62 94.47 19.44 o
3 4 0 54.47 59.70 9.20 o
4 4 0 259.18 279.35 32.35 o
5 4 0 1940.04 1870.43 108.20 o
6 4 0 1738.03 1645.83 268.31 o
7 4 0 627.85 723.64 103.99 o
8 4 0 0.67 89.01 51.78 o
-9 5 0 238.17 146.78 39.80 o
-8 5 0 43.00 34.66 25.68 o
-7 5 0 18.65 32.52 22.68 o
-6 5 0 672.83 737.89 31.88 o
-5 5 0 374.50 403.45 51.14 o
-4 5 0 4001.00 4749.55 309.37 o
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-2 5 0 3760.98 4282.91 344.06 o
-1 5 0 1159.17 1338.46 108.48 o
0 5 0 6441.86 7152.03 276.43 o
1 5 0 3580.08 4145.91 151.11 o
2 5 0 3364.23 3478.30 145.84 o
3 5 0 191.88 191.28 20.68 o
4 5 0 108.21 80.88 30.81 o
5 5 0 18.13 50.50 31.67 o
6 5 0 180.52 160.05 97.57 o
7 5 0 198.80 202.41 67.19 o
8 5 0 199.37 205.41 77.46 o
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-7 6 0 198.00 126.24 38.94 o
-6 6 0 150.18 112.97 61.19 o
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-2 6 0 3106.21 3446.41 107.84 o
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0 6 0 1609.74 1808.20 86.23 o
1 6 0 3697.90 3920.24 136.08 o
2 6 0 374.78 387.04 24.16 o
3 6 0 2176.84 2231.69 148.57 o
4 6 0 70.80 73.36 3.39 o
5 6 0 28.66 72.32 36.80 o
6 6 0 76.61 47.07 41.08 o
7 6 0 0.49 -24.82 44.08 o
-7 7 0 247.57 178.45 55.63 o
-6 7 0 865.23 931.18 107.41 o
-5 7 0 28.56 42.37 32.10 o
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-3 7 0 788.15 890.96 79.60 o
-2 7 0 1594.39 1717.41 95.43 o
-1 7 0 86.77 46.34 7.89 o
0 7 0 1172.60 1222.22 56.92 o
1 7 0 363.01 344.12 26.53 o
2 7 0 225.88 252.01 20.97 o
3 7 0 1304.14 1184.24 106.18 o
4 7 0 173.48 154.87 38.94 o
5 7 0 393.86 408.68 72.75 o
6 7 0 24.51 14.55 35.95 o
7 7 0 9.78 39.37 93.29 o
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-5 8 0 13.93 -39.80 39.80 o
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0 8 0 312.33 250.96 28.03 o
1 8 0 170.42 200.78 37.24 o
2 8 0 216.47 219.46 16.00 o
3 8 0 67.96 67.78 12.58 o
4 8 0 52.40 144.21 40.23 o
5 8 0 309.90 446.33 78.74 o
6 8 0 47.68 36.37 41.94 o
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-4 9 0 930.93 1214.90 141.22 o
-3 9 0 96.73 131.80 41.94 o
-2 9 0 14.63 8.20 7.92 o
-1 9 0 411.03 396.12 26.81 o
0 9 0 66.80 69.54 11.39 o
1 9 0 125.11 154.78 22.36 o
2 9 0 46.12 45.21 10.08 o
3 9 0 167.22 123.42 15.68 o
4 9 0 20.00 45.36 29.96 o
-4 10 0 424.60 299.55 66.76 o
-3 10 0 133.98 132.66 79.17 o
-2 10 0 606.97 342.77 109.12 o
-1 10 0 135.96 120.68 62.05 o
0 10 0 30.71 26.95 8.67 o
1 10 0 154.10 179.07 16.72 o
2 10 0 49.79 47.68 14.06 o
3 10 0 3.98 13.27 20.54 o
-1 -10 1 115.28 109.44 14.10 o
0 -10 1 5.04 -9.59 14.56 o
1 -10 1 0.96 10.72 22.15 o
2 -10 1 120.94 60.91 32.93 o
3 -10 1 36.18 69.66 29.66 o
-4 -9 1 0.18 75.74 33.81 o
-3 -9 1 7.13 15.41 21.40 o
-2 -9 1 21.66 19.96 9.28 o
-1 -9 1 456.69 396.38 44.66 o
0 -9 1 9.91 -1.27 14.63 o
1 -9 1 234.59 177.16 17.18 o
2 -9 1 76.99 60.65 22.10 o
3 -9 1 17.34 55.63 32.10 o
4 -9 1 551.60 428.79 142.50 o
5 -9 1 94.44 158.34 58.63 o
-5 -8 1 183.82 210.54 58.20 o
-4 -8 1 10.03 18.83 26.53 o
-3 -8 1 81.39 59.82 14.91 o
-2 -8 1 198.12 203.76 24.19 o
-1 -8 1 4.88 11.57 12.10 o
0 -8 1 78.44 71.26 16.39 o
1 -8 1 1300.81 1431.70 75.89 o
2 -8 1 12.27 68.47 27.82 o
3 -8 1 14.99 12.84 45.79 o
4 -8 1 916.30 885.39 99.28 o
5 -8 1 33.43 -19.68 32.52 o
6 -8 1 784.83 886.25 135.23 o
-6 -7 1 8.62 17.12 38.09 o
-5 -7 1 895.47 966.27 120.25 o
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-3 -7 1 329.08 343.00 35.15 o
-2 -7 1 11.39 21.95 17.08 o
-1 -7 1 5.33 -0.18 22.68 o
0 -7 1 490.87 585.70 37.35 o
1 -7 1 404.19 484.26 37.23 o
2 -7 1 256.87 45.77 99.28 o
3 -7 1 1216.52 1299.63 106.13 o
4 -7 1 454.82 464.31 118.97 o
5 -7 1 50.27 11.55 26.96 o
6 -7 1 1482.90 1840.54 322.66 o
7 -7 1 40.66 33.38 41.94 o
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-2 -6 1 2057.61 2339.14 86.49 o
-1 -6 1 819.40 851.88 31.97 o
0 -6 1 969.37 1079.71 49.73 o
1 -6 1 328.54 319.43 37.66 o
2 -6 1 2052.94 1921.52 195.99 o
3 -6 1 534.60 931.61 86.01 o
4 -6 1 1014.34 967.99 87.30 o
5 -6 1 530.40 759.58 137.37 o
6 -6 1 654.16 680.84 84.30 o
7 -6 1 371.20 338.92 68.47 o
8 -6 1 882.31 921.34 113.40 o
-7 -5 1 67.25 126.67 58.20 o
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-5 -5 1 447.75 472.80 53.80 o
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-3 -5 1 2587.97 2801.03 73.50 o
-2 -5 1 4085.84 4282.33 105.20 o
-1 -5 1 6245.01 6277.90 220.11 o
0 -5 1 2989.54 3014.14 95.64 o
1 -5 1 23.09 37.08 11.13 o
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3 -5 1 2293.67 2624.94 161.76 o
4 -5 1 4481.94 4964.89 440.34 o
5 -5 1 282.41 391.56 53.06 o
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7 -5 1 5.99 26.10 26.10 o
8 -5 1 199.68 243.92 47.07 o
9 -5 1 528.73 468.59 70.18 o
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1 -4 1 8864.53 8670.50 319.12 o
2 -4 1 7315.00 7764.00 550.75 o
3 -4 1 2066.74 2224.40 123.67 o
4 -4 1 6243.54 7295.84 457.03 o
5 -4 1 2516.08 2422.96 145.93 o
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7 -4 1 3.01 -1.28 17.55 o
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9 -4 1 325.69 314.96 46.22 o
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-3 -3 1 3442.32 3290.51 98.98 o
-2 -3 1 329.01 309.53 22.83 o
-1 -3 1 3240.34 2985.07 78.23 o
0 -3 1 11471.76 11227.14 322.86 o
1 -3 1 10055.33 10761.19 532.13 o
2 -3 1 29811.35 29215.45 2784.14 o
3 -3 1 1161.05 1566.24 80.45 o
4 -3 1 8834.53 9284.87 563.16 o
5 -3 1 4921.98 4139.83 214.39 o
6 -3 1 2922.08 2624.94 138.65 o
7 -3 1 1827.99 2012.57 117.68 o
8 -3 1 314.40 300.41 33.81 o
9 -3 1 77.45 92.43 40.23 o
-9 -2 1 126.93 109.39 40.51 o
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-4 -2 1 4538.95 4503.76 92.66 o
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0 -2 1 1422.58 1650.14 31.79 o
1 -2 1 2515.19 2598.84 68.47 o
2 -2 1 27332.37 25518.96 2228.68 o
3 -2 1 1515.42 1411.66 29.40 o
4 -2 1 21887.64 20854.59 944.68 o
5 -2 1 427.62 457.61 21.55 o
6 -2 1 2122.43 2088.11 93.98 o
7 -2 1 5491.09 5331.42 209.44 o
8 -2 1 366.90 265.39 153.84 o
9 -2 1 602.78 549.04 34.66 o
-9 -1 1 4.61 0.48 20.77 o
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-6 -1 1 903.56 887.82 19.74 o
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-3 -1 1 1190.29 1300.91 18.88 o
-2 -1 1 28532.32 27849.56 1220.65 o
-1 -1 1 18964.04 19359.50 687.40 o
0 -1 1 10522.34 10545.35 308.28 o
2 -1 1 4688.32 4518.23 230.66 o
3 -1 1 143.87 159.76 6.62 o
4 -1 1 29733.91 27769.92 1451.99 o
5 -1 1 64.36 71.23 8.44 o
6 -1 1 4939.93 4803.02 138.56 o
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8 -1 1 122.53 117.86 17.76 o
9 -1 1 2512.55 2287.59 74.20 o
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-8 0 1 1.55 6.04 6.14 o
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-3 0 1 9038.23 9385.09 240.32 o
-2 0 1 19723.54 20016.95 708.15 o
-1 0 1 1842.41 1989.89 25.88 o
1 0 1 1140.90 1227.97 20.55 o
2 0 1 2965.19 2826.50 103.99 o
3 0 1 1342.95 1347.59 49.92 o
4 0 1 8117.81 7791.98 266.85 o
5 0 1 530.43 546.45 22.41 o
6 0 1 9122.67 7927.81 322.69 o
7 0 1 312.69 275.11 57.98 o
8 0 1 520.00 442.29 32.74 o
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10 0 1 4.27 32.95 25.68 o
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-5 1 1 2399.37 2581.17 91.81 o
-4 1 1 557.90 480.36 21.99 o
-3 1 1 20964.40 20335.76 750.64 o
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2 1 1 29086.67 22452.96 2256.92 o
3 1 1 281.64 322.58 17.15 o
4 1 1 372.71 391.76 20.42 o
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0 2 1 13155.13 13310.91 499.21 o
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3 2 1 1997.02 1858.09 90.29 o
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5 2 1 909.62 881.01 14.04 o
6 2 1 157.72 175.64 4.18 o
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8 2 1 262.72 307.26 60.34 o
9 2 1 121.31 73.18 39.80 o
-9 3 1 499.80 516.15 133.94 o
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-9 4 1 236.10 268.54 48.57 o
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9 4 1 162.14 190.43 132.23 o
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-5 5 1 1688.01 1761.97 59.37 o
-4 5 1 7541.94 7301.74 365.61 o
-3 5 1 1211.93 1082.68 55.07 o
-2 5 1 2408.24 2214.99 71.56 o
-1 5 1 3734.94 3653.37 389.85 o
0 5 1 2888.18 2629.16 204.98 o
1 5 1 3911.18 4369.72 282.00 o
2 5 1 476.67 469.08 53.06 o
3 5 1 568.96 568.15 32.21 o
4 5 1 84.49 277.30 85.16 o
5 5 1 80.32 97.14 36.80 o
6 5 1 738.33 1003.08 127.52 o
7 5 1 382.32 525.93 100.14 o
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-5 6 1 225.51 216.11 22.29 o
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