#------------------------------------------------------------------------------
#$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $
#$Revision: 31968 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/23/2232338.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_2232338_Fobs
loop_
_publ_author_name
'Liu, Ying-Ying'
'Wang, Shen-Tang'
'Yan, Yong-Sheng'
_publ_section_title
;
 Poly[[diaquabis(\m~3~-3-carboxylato-4-hydroxybenzenesulfonato)tri-\m~2~-pyrazine-tetrasilver(I)]
 dihydrate]
;
_journal_coeditor_code           HY2474
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1545
_journal_volume                  67
_journal_year                    2011
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                78.751
_cell_angle_beta                 73.436
_cell_angle_gamma                82.882
_cell_length_a                   7.6460
_cell_length_b                   10.3400
_cell_length_c                   11.3750
_exptl_crystal_F_000             574.00
_reflns_d_resolution_high        0.7690
_[local]_cod_data_source_file    hy2474Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' shelxl in P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            282.45
_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 11340.12 10979.53 394.43 o
3 0 0 8212.90 8575.14 1951.69 o
4 0 0 4.50 5.44 15.80 o
5 0 0 20.31 34.92 18.25 o
6 0 0 554.74 452.08 36.43 o
7 0 0 208.20 204.99 31.75 o
8 0 0 4.55 9.91 24.26 o
9 0 0 49.30 39.76 66.95 o
-9 1 0 10.08 3.99 44.64 o
-8 1 0 233.00 158.18 60.22 o
-7 1 0 202.26 239.52 26.55 o
-6 1 0 12.51 13.17 19.83 o
-5 1 0 1325.51 1227.73 62.21 o
-4 1 0 6219.65 6297.05 198.29 o
-3 1 0 92.40 109.81 25.42 o
-2 1 0 25609.87 22004.62 788.36 o
-1 1 0 30858.08 24028.39 732.78 o
1 1 0 136.95 148.65 12.18 o
2 1 0 16.62 13.01 16.41 o
3 1 0 36.21 38.03 11.89 o
4 1 0 70.43 56.76 32.33 o
5 1 0 1188.10 1272.32 58.71 o
6 1 0 2660.00 2974.19 138.86 o
7 1 0 10.03 2.55 17.95 o
8 1 0 652.20 692.59 46.01 o
9 1 0 65.02 88.49 40.97 o
-9 2 0 5.24 -2.51 46.85 o
-8 2 0 77.39 96.51 20.90 o
-7 2 0 2.28 8.36 13.53 o
-6 2 0 4027.11 4405.04 157.68 o
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-4 2 0 405.03 444.37 38.87 o
-3 2 0 7377.46 7986.25 468.45 o
-2 2 0 6994.59 7174.33 179.51 o
-1 2 0 1021.48 1048.90 52.19 o
0 2 0 353.67 345.11 35.86 o
1 2 0 402.59 428.47 26.43 o
2 2 0 3148.76 3334.06 79.24 o
3 2 0 3042.56 3638.68 579.16 o
4 2 0 3694.28 4134.52 262.71 o
5 2 0 1125.21 1167.99 50.67 o
6 2 0 944.24 1086.06 81.18 o
7 2 0 350.57 384.86 32.40 o
8 2 0 6.15 0.14 21.24 o
9 2 0 16.95 10.21 41.66 o
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-6 3 0 1.83 19.87 28.23 o
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-4 3 0 2703.74 2633.39 100.32 o
-3 3 0 651.34 614.54 43.30 o
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-1 3 0 364.23 359.25 40.68 o
0 3 0 8470.42 8489.80 265.60 o
1 3 0 416.32 408.11 47.64 o
2 3 0 5673.68 5864.43 221.12 o
3 3 0 4190.72 4097.96 173.74 o
4 3 0 45.44 56.09 14.78 o
5 3 0 97.61 95.66 13.13 o
6 3 0 243.41 248.06 21.19 o
7 3 0 29.71 38.17 30.77 o
8 3 0 41.19 46.22 38.43 o
9 3 0 17.02 12.83 31.62 o
-8 4 0 615.76 551.85 41.22 o
-7 4 0 5.17 11.46 36.44 o
-6 4 0 224.11 259.54 47.38 o
-5 4 0 561.86 683.74 87.35 o
-4 4 0 577.08 524.27 55.28 o
-3 4 0 300.43 321.26 38.49 o
-2 4 0 14398.91 13965.78 437.32 o
-1 4 0 6112.87 6272.02 200.15 o
0 4 0 4588.20 4799.16 201.82 o
1 4 0 23748.57 22575.58 719.33 o
2 4 0 5357.18 5778.41 252.44 o
3 4 0 67.76 52.30 29.30 o
4 4 0 688.20 803.47 52.76 o
5 4 0 115.21 127.17 29.65 o
6 4 0 15.44 13.61 16.69 o
7 4 0 230.31 212.90 45.25 o
8 4 0 251.58 220.97 55.06 o
9 4 0 0.09 -0.73 26.20 o
-8 5 0 1.21 6.59 39.38 o
-7 5 0 8.36 2.57 35.35 o
-6 5 0 12.30 1.95 35.20 o
-5 5 0 1297.41 1255.56 79.65 o
-4 5 0 2833.79 2972.25 119.20 o
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-2 5 0 418.87 479.86 46.39 o
-1 5 0 5888.13 6117.62 227.91 o
0 5 0 10015.63 9896.24 322.74 o
1 5 0 996.60 989.11 59.89 o
2 5 0 1407.08 1384.45 58.77 o
3 5 0 109.54 87.13 37.22 o
4 5 0 1225.21 1373.02 120.53 o
5 5 0 21.98 44.45 29.72 o
6 5 0 1547.60 1627.28 75.69 o
7 5 0 258.95 237.62 30.31 o
8 5 0 17.59 7.71 27.40 o
9 5 0 41.00 53.95 48.10 o
-8 6 0 3.98 3.29 39.37 o
-7 6 0 3.71 11.32 42.09 o
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-5 6 0 1367.54 1358.71 67.10 o
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-2 6 0 4672.22 4701.43 167.31 o
-1 6 0 1314.60 1413.85 80.70 o
0 6 0 42.61 32.24 33.75 o
1 6 0 2291.12 2242.37 95.61 o
2 6 0 1124.77 810.30 172.56 o
3 6 0 203.40 130.71 62.69 o
4 6 0 1615.62 1751.98 84.57 o
5 6 0 534.06 488.19 45.90 o
6 6 0 150.61 178.80 38.69 o
7 6 0 3.48 11.22 25.00 o
8 6 0 166.50 165.19 38.95 o
-7 7 0 428.87 404.29 66.24 o
-6 7 0 1678.80 1573.15 180.91 o
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-3 7 0 10.38 5.60 36.78 o
-2 7 0 1.00 3.03 33.14 o
-1 7 0 49.09 38.12 39.12 o
0 7 0 1486.35 1557.10 85.12 o
1 7 0 472.61 446.89 62.60 o
2 7 0 191.99 115.35 42.35 o
3 7 0 251.51 179.89 68.17 o
4 7 0 1464.59 1464.51 79.99 o
5 7 0 101.69 80.62 47.85 o
6 7 0 21.44 61.01 32.72 o
7 7 0 88.34 88.50 34.98 o
8 7 0 14.77 2.22 22.95 o
-7 8 0 149.95 105.93 100.87 o
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-3 8 0 26.97 14.99 41.54 o
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-1 8 0 1510.77 1492.23 97.71 o
0 8 0 2388.39 2439.92 113.39 o
1 8 0 29.66 17.21 39.54 o
2 8 0 2441.87 2374.34 109.30 o
3 8 0 650.80 662.77 60.61 o
4 8 0 30.28 39.24 31.41 o
5 8 0 6.70 8.17 22.78 o
6 8 0 5.10 1.29 28.44 o
7 8 0 7.52 8.09 28.13 o
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-5 9 0 0.90 10.69 46.42 o
-4 9 0 57.50 60.70 48.85 o
-3 9 0 380.76 365.84 61.56 o
-2 9 0 2102.23 2277.02 116.82 o
-1 9 0 247.14 298.72 58.95 o
0 9 0 1225.42 1232.70 85.63 o
1 9 0 1201.39 1130.77 80.66 o
2 9 0 30.34 32.08 41.58 o
3 9 0 0.29 -0.11 27.09 o
4 9 0 187.09 132.03 57.23 o
5 9 0 30.02 18.97 29.47 o
6 9 0 6.16 9.58 36.54 o
7 9 0 179.66 203.26 42.34 o
-5 10 0 0.04 13.48 51.12 o
-4 10 0 1148.32 1126.63 91.67 o
-3 10 0 221.46 285.98 61.43 o
-2 10 0 7.25 9.66 44.07 o
-1 10 0 1.60 0.70 36.68 o
0 10 0 127.60 142.24 53.68 o
1 10 0 22.28 17.18 36.77 o
2 10 0 224.31 169.35 67.42 o
3 10 0 240.11 146.49 69.32 o
4 10 0 256.61 202.42 69.72 o
5 10 0 94.82 97.57 43.40 o
6 10 0 530.58 561.28 68.69 o
-4 11 0 187.84 224.10 66.75 o
-3 11 0 15.87 17.45 57.07 o
-2 11 0 14.20 15.88 58.60 o
-1 11 0 249.95 221.75 61.01 o
0 11 0 233.92 146.87 84.46 o
1 11 0 137.08 85.36 47.57 o
2 11 0 1174.84 1069.54 238.72 o
3 11 0 79.22 79.16 41.57 o
4 11 0 616.76 571.53 180.25 o
5 11 0 136.05 94.85 42.68 o
-3 12 0 8.34 8.75 54.33 o
-2 12 0 330.58 374.05 74.80 o
-1 12 0 0.73 1.39 31.68 o
0 12 0 896.35 896.48 85.90 o
1 12 0 534.48 446.48 151.09 o
2 12 0 25.15 17.55 39.70 o
3 12 0 264.40 199.02 77.08 o
4 12 0 31.64 27.80 37.27 o
-4 -12 1 124.24 111.15 78.63 o
-3 -12 1 39.30 25.79 42.07 o
-2 -12 1 4.29 5.57 39.55 o
-1 -12 1 26.16 11.98 36.13 o
0 -12 1 0.17 1.17 33.13 o
1 -12 1 38.61 45.21 57.00 o
2 -12 1 232.94 265.61 73.13 o
3 -12 1 703.39 718.36 91.26 o
-5 -11 1 114.67 78.65 40.24 o
-4 -11 1 13.33 20.44 42.24 o
-3 -11 1 17.99 14.16 38.48 o
-2 -11 1 170.65 123.36 55.96 o
-1 -11 1 358.69 249.18 116.18 o
0 -11 1 73.68 67.86 55.55 o
1 -11 1 548.04 596.51 76.01 o
2 -11 1 500.26 498.46 74.40 o
3 -11 1 9.44 11.20 52.38 o
4 -11 1 11.67 15.75 54.31 o
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-4 -10 1 78.47 50.18 55.34 o
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-1 -10 1 420.17 442.84 65.29 o
0 -10 1 386.57 407.10 65.00 o
1 -10 1 312.18 290.76 62.94 o
2 -10 1 12.80 15.83 48.43 o
3 -10 1 56.98 76.32 55.44 o
4 -10 1 76.13 98.57 58.77 o
5 -10 1 20.00 18.92 52.52 o
-7 -9 1 7.06 20.35 46.19 o
-6 -9 1 25.16 12.54 35.10 o
-5 -9 1 170.63 131.69 61.77 o
-4 -9 1 200.56 154.06 76.98 o
-3 -9 1 58.23 43.52 41.09 o
-2 -9 1 446.80 285.10 126.25 o
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0 -9 1 135.47 128.06 54.50 o
1 -9 1 797.63 770.11 76.53 o
2 -9 1 47.10 54.23 50.83 o
3 -9 1 435.60 424.82 65.51 o
4 -9 1 38.66 41.99 49.23 o
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6 -9 1 307.65 329.55 66.76 o
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-6 -8 1 111.48 141.00 38.14 o
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2 -8 1 0.07 3.23 39.00 o
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4 -8 1 1556.80 1578.51 95.47 o
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7 -8 1 98.91 40.02 60.20 o
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3 -7 1 4266.63 4418.78 172.70 o
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5 -7 1 20.86 32.58 51.95 o
6 -7 1 7.60 1.19 30.19 o
7 -7 1 0.09 0.18 36.37 o
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-1 -6 1 4428.88 4661.13 173.77 o
0 -6 1 1275.88 1467.33 81.46 o
1 -6 1 5384.17 5443.61 191.71 o
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3 -6 1 140.41 129.98 43.81 o
4 -6 1 681.92 655.69 65.59 o
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6 -6 1 174.30 155.97 49.63 o
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-7 -5 1 0.17 -1.88 17.53 o
-6 -5 1 45.90 53.43 37.75 o
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-4 -5 1 1012.44 1029.31 67.80 o
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0 -5 1 4363.26 4188.72 160.42 o
1 -5 1 0.04 3.52 29.00 o
2 -5 1 13.64 17.90 31.19 o
3 -5 1 2708.70 2783.39 111.21 o
4 -5 1 8.26 11.27 32.58 o
5 -5 1 112.41 92.44 41.70 o
6 -5 1 1458.81 1391.35 83.71 o
7 -5 1 262.00 337.58 61.95 o
8 -5 1 3.91 0.46 32.83 o
-9 -4 1 4.98 0.00 37.84 o
-8 -4 1 68.32 96.82 49.66 o
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-5 -4 1 2783.96 2812.27 135.68 o
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0 -4 1 33.90 32.83 34.40 o
1 -4 1 1949.16 1949.49 83.83 o
2 -4 1 4967.47 4921.59 162.68 o
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4 -4 1 610.17 606.23 49.52 o
5 -4 1 9021.41 9081.60 250.86 o
6 -4 1 215.50 230.78 46.10 o
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8 -4 1 6.35 4.40 34.94 o
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-3 -3 1 150.49 128.10 31.05 o
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0 -3 1 7056.45 7179.53 236.56 o
1 -3 1 20013.12 19174.29 604.02 o
2 -3 1 45.97 50.87 28.10 o
3 -3 1 10397.50 10515.50 327.17 o
4 -3 1 2644.17 2654.30 98.67 o
5 -3 1 190.19 189.37 37.26 o
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7 -3 1 445.74 458.92 49.97 o
8 -3 1 0.21 2.22 13.26 o
9 -3 1 56.16 66.77 20.40 o
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0 -2 1 11820.67 11120.15 343.79 o
1 -2 1 2057.91 2166.25 85.12 o
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-2 -1 1 79778.15 73101.67 3701.34 o
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8 -1 1 175.32 243.17 27.79 o
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9 1 1 170.71 169.98 28.52 o
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3 2 1 1490.17 1627.05 118.67 o
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5 2 1 205.51 242.39 28.37 o
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