#------------------------------------------------------------------------------
#$Date: 2016-04-03 06:45:54 +0300 (Sun, 03 Apr 2016) $
#$Revision: 181287 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/65/2236508.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_2236508_Fobs
loop_
_publ_author_name
'Yang, Pan'
'Liu, Yan'
'Li, Hua Yun'
'Ding, Bin'
_publ_section_title
;
Poly[aqua-\m-bromido-(\m~2~-5-methylpyrazine-2-carboxylato-\k^4^N^1^,O^2^:O^2^,O^2'^)lead(II)]
;
_journal_coeditor_code NG5284
_journal_issue 9
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first m1139
_journal_volume 68
_journal_year 2012
_space_group_IT_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90.000
_cell_angle_beta 92.884
_cell_angle_gamma 90.000
_cell_length_a 7.5493
_cell_length_b 6.6775
_cell_length_c 19.3350
_exptl_crystal_F_000 792.00
_reflns_d_resolution_high 0.8104
_cod_data_source_file ng5284Isup2.hkl
_cod_data_source_block I
#BEGIN Tags that were not found in dictionaries:
_shelx_title ' 110610B in P2(1)/c'
_shelx_refln_list_code 4
_shelx_f_calc_maximum 359.22
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 24715.91 21934.64 1421.08 o
3 0 0 60545.43 55164.18 3542.26 o
4 0 0 46381.51 44207.11 2855.00 o
5 0 0 17507.44 16586.11 1109.63 o
6 0 0 4732.07 4230.51 340.81 o
7 0 0 22185.17 21753.37 1456.31 o
8 0 0 504.34 480.06 126.46 o
9 0 0 1417.32 1589.38 213.77 o
1 1 0 73468.77 77034.64 2926.35 o
2 1 0 45880.78 50063.16 1633.44 o
3 1 0 20686.47 22736.04 1073.58 o
4 1 0 32521.36 34456.23 1301.06 o
5 1 0 322.28 364.56 56.73 o
6 1 0 24975.17 27753.05 1286.16 o
7 1 0 1262.65 1280.13 115.66 o
8 1 0 5576.12 6396.47 752.19 o
9 1 0 4650.42 4641.80 343.07 o
0 2 0 15644.80 15007.86 958.16 o
1 2 0 7028.48 7120.38 274.65 o
2 2 0 46557.24 48267.25 1830.67 o
3 2 0 15512.94 16831.42 553.09 o
4 2 0 123.12 216.57 19.83 o
5 2 0 24693.64 25557.56 1177.64 o
6 2 0 210.10 252.74 56.58 o
7 2 0 6558.44 7649.72 609.36 o
8 2 0 3432.04 3791.22 242.53 o
9 2 0 3463.81 3484.22 156.05 o
1 3 0 28498.14 28971.66 1102.10 o
2 3 0 4861.40 5136.11 201.71 o
3 3 0 9540.53 9909.19 282.75 o
4 3 0 14923.61 15044.42 364.54 o
5 3 0 1344.94 1417.92 50.39 o
6 3 0 3386.52 3404.44 245.77 o
7 3 0 503.37 653.05 78.29 o
8 3 0 4518.15 5048.18 396.11 o
0 4 0 5031.18 4921.39 236.07 o
1 4 0 4316.36 4360.86 174.33 o
2 4 0 15272.83 15609.75 600.34 o
3 4 0 1629.23 1702.45 77.93 o
4 4 0 16.93 0.88 22.70 o
5 4 0 7564.38 7290.47 288.84 o
6 4 0 302.82 370.77 75.45 o
7 4 0 1852.07 1818.32 161.16 o
8 4 0 1287.36 1356.33 116.88 o
1 5 0 2957.72 2930.03 123.59 o
2 5 0 905.13 952.42 59.60 o
3 5 0 539.05 521.19 37.19 o
4 5 0 1048.36 1060.75 58.80 o
5 5 0 69.56 88.08 25.68 o
6 5 0 1006.05 917.58 77.83 o
7 5 0 274.28 237.62 57.75 o
0 6 0 3319.43 2964.27 233.23 o
1 6 0 1283.76 1240.62 64.67 o
2 6 0 1827.11 1843.18 88.74 o
3 6 0 1513.37 1419.16 58.76 o
4 6 0 1626.67 1626.31 84.13 o
5 6 0 381.42 406.93 42.43 o
6 6 0 784.63 812.64 77.62 o
1 7 0 1153.52 1141.83 62.88 o
2 7 0 63.92 68.56 27.60 o
3 7 0 202.95 198.11 34.02 o
4 7 0 549.59 545.55 67.67 o
0 8 0 2781.08 2798.88 244.72 o
1 8 0 4.19 -5.28 41.11 o
2 8 0 584.11 558.73 52.28 o
-9 1 1 154.47 143.72 33.49 o
-8 1 1 759.23 811.90 95.93 o
-7 1 1 1.06 -19.13 56.37 o
-6 1 1 2386.03 2642.12 163.44 o
-5 1 1 347.20 358.54 53.36 o
-4 1 1 2430.46 2573.23 110.77 o
-3 1 1 1488.46 1612.60 123.96 o
-2 1 1 24543.10 27522.28 900.74 o
-1 1 1 6468.47 6970.64 269.38 o
0 1 1 57.12 87.64 11.47 o
1 1 1 10096.70 10858.74 415.32 o
2 1 1 4616.25 5081.26 170.39 o
3 1 1 904.92 957.24 61.38 o
4 1 1 8803.55 9351.66 366.51 o
5 1 1 487.22 635.12 70.80 o
6 1 1 17.37 18.17 53.32 o
7 1 1 1425.82 1599.46 198.10 o
8 1 1 1432.19 1491.80 332.60 o
9 1 1 75.09 50.26 75.12 o
-9 2 1 2236.21 2149.02 82.21 o
-8 2 1 3123.77 3134.75 128.10 o
-7 2 1 1178.60 1253.90 112.27 o
-6 2 1 2783.20 2883.11 107.60 o
-5 2 1 11296.04 11613.76 372.07 o
-4 2 1 1832.03 1898.45 56.42 o
-3 2 1 86.45 166.68 19.55 o
-2 2 1 42694.53 46006.86 1284.28 o
-1 2 1 8324.02 8620.16 331.46 o
0 2 1 472.63 486.76 25.59 o
1 2 1 15432.25 15521.95 591.75 o
2 2 1 38536.50 40401.20 1533.49 o
3 2 1 5630.87 6361.89 213.83 o
4 2 1 994.61 976.93 43.78 o
5 2 1 20320.19 20313.16 1108.59 o
6 2 1 217.74 279.76 58.11 o
7 2 1 1295.58 1432.29 118.09 o
8 2 1 2604.76 3006.50 195.56 o
-8 3 1 4517.47 4862.72 269.70 o
-7 3 1 11.36 -23.92 45.88 o
-6 3 1 6141.11 6253.30 314.58 o
-5 3 1 3208.05 3192.60 104.74 o
-4 3 1 8523.26 8428.13 223.37 o
-3 3 1 13062.78 13671.73 387.75 o
-2 3 1 632.49 731.62 48.16 o
-1 3 1 23888.82 23685.28 902.68 o
0 3 1 1605.96 1702.06 60.55 o
1 3 1 34006.12 34381.59 1306.27 o
2 3 1 14360.10 14379.18 551.08 o
3 3 1 6426.30 6796.91 265.91 o
4 3 1 17519.84 18492.84 611.45 o
5 3 1 7.06 -2.91 18.96 o
6 3 1 6142.27 6032.37 746.56 o
7 3 1 2394.04 2491.01 161.83 o
8 3 1 2287.49 2412.51 164.99 o
-8 4 1 31.08 2.85 39.96 o
-7 4 1 11829.02 11733.17 566.83 o
-6 4 1 75.87 115.14 39.12 o
-5 4 1 4458.12 4496.09 184.52 o
-4 4 1 20748.55 20209.12 775.61 o
-3 4 1 12701.48 12670.18 490.11 o
-2 4 1 7727.28 8017.75 313.32 o
-1 4 1 747.73 746.07 33.58 o
0 4 1 57138.90 53851.32 1757.33 o
1 4 1 302.17 345.75 33.93 o
2 4 1 3676.96 3733.61 151.75 o
3 4 1 29045.53 29837.58 990.41 o
4 4 1 4950.29 5018.74 203.43 o
5 4 1 6711.02 6517.63 260.12 o
6 4 1 3071.02 2558.05 191.75 o
7 4 1 7435.61 7104.16 391.83 o
8 4 1 1193.86 1250.77 113.97 o
-7 5 1 30.78 85.76 34.25 o
-6 5 1 9899.00 9198.30 568.22 o
-5 5 1 2150.26 2089.45 97.58 o
-4 5 1 8678.55 8689.84 344.58 o
-3 5 1 7483.87 7418.82 368.72 o
-2 5 1 1844.05 1902.00 75.77 o
-1 5 1 23094.99 22723.65 871.57 o
0 5 1 154.60 165.02 33.21 o
1 5 1 13853.01 14129.44 546.72 o
2 5 1 18720.87 18682.43 625.86 o
3 5 1 8191.55 8192.34 324.52 o
4 5 1 9147.96 9282.26 367.76 o
5 5 1 416.10 469.02 61.51 o
6 5 1 14411.17 13305.29 663.41 o
7 5 1 929.24 918.24 186.61 o
-6 6 1 152.32 181.74 65.46 o
-5 6 1 7145.69 7652.77 305.87 o
-4 6 1 5642.12 5619.74 201.93 o
-3 6 1 5209.08 5175.65 213.54 o
-2 6 1 12806.47 12657.99 495.16 o
-1 6 1 754.42 796.15 43.60 o
0 6 1 21716.04 21349.65 839.30 o
1 6 1 2771.25 2775.32 106.65 o
2 6 1 8200.03 8089.43 323.08 o
3 6 1 10030.83 10544.39 417.63 o
4 6 1 999.92 1039.28 56.06 o
5 6 1 11229.25 11856.38 531.37 o
6 6 1 601.47 634.71 72.31 o
-4 7 1 3960.57 3966.95 208.60 o
-3 7 1 6881.70 6596.74 236.21 o
-2 7 1 2001.40 1979.58 97.16 o
-1 7 1 9567.75 9264.63 466.65 o
0 7 1 878.30 809.69 72.49 o
1 7 1 13459.40 13000.94 511.79 o
2 7 1 3698.57 3751.69 164.21 o
3 7 1 2611.41 2563.37 107.71 o
4 7 1 9742.07 10101.30 490.11 o
-2 8 1 8129.83 8093.98 421.51 o
-1 8 1 448.31 568.48 110.26 o
0 8 1 2521.77 2407.04 125.62 o
1 8 1 2778.80 2494.96 158.90 o
2 8 1 5882.64 5554.89 237.92 o
-9 0 2 3904.93 3652.65 165.30 o
-8 0 2 115.13 91.29 34.04 o
-7 0 2 27872.17 28504.31 1031.69 o
-6 0 2 23.04 51.64 70.51 o
-5 0 2 9201.18 10329.28 700.72 o
-4 0 2 57252.63 60053.96 3850.03 o
-2 0 2 10806.60 11205.42 352.09 o
-1 0 2 4103.17 3465.33 243.82 o
3 0 2 77228.18 59424.16 5276.80 o
4 0 2 8280.61 7582.21 444.40 o
6 0 2 12042.90 12096.08 837.04 o
7 0 2 11436.74 12465.14 868.97 o
8 0 2 7409.72 8198.73 607.25 o
9 0 2 153.34 71.05 125.01 o
-9 1 2 1761.15 1599.60 67.18 o
-8 1 2 11011.88 11127.39 298.29 o
-7 1 2 33.70 8.00 83.13 o
-6 1 2 17080.21 17573.18 881.97 o
-5 1 2 12861.99 13214.19 578.79 o
-4 1 2 16420.00 16831.35 532.16 o
-3 1 2 30973.01 34437.48 979.86 o
-2 1 2 2386.52 2677.48 73.42 o
-1 1 2 78019.85 84616.99 3162.34 o
0 1 2 1780.66 1794.82 128.65 o
1 1 2 51081.67 52194.70 1973.88 o
2 1 2 57488.97 60686.46 1976.57 o
3 1 2 19174.43 19587.31 864.13 o
4 1 2 30028.70 32523.84 1244.66 o
5 1 2 3150.70 3419.10 194.24 o
6 1 2 28778.42 31758.69 3273.91 o
7 1 2 5017.11 5344.55 980.07 o
8 1 2 1199.25 1434.35 239.53 o
9 1 2 7558.20 8823.29 527.75 o
-9 2 2 5725.19 5681.62 180.28 o
-8 2 2 1174.36 1119.75 50.56 o
-7 2 2 9822.29 10082.80 333.80 o
-6 2 2 5636.80 5938.22 229.11 o
-5 2 2 21306.75 22439.45 703.32 o
-4 2 2 18334.36 19561.45 506.27 o
-3 2 2 1365.59 1381.71 40.93 o
-2 2 2 66350.30 69699.30 1937.59 o
-1 2 2 834.89 936.61 29.94 o
0 2 2 24912.13 24884.31 812.12 o
1 2 2 24444.18 24594.36 934.08 o
2 2 2 31304.82 33108.25 1257.89 o
3 2 2 29634.27 31914.50 1044.69 o
4 2 2 141.11 119.60 19.91 o
5 2 2 28368.91 27435.76 2089.26 o
6 2 2 1872.86 1872.36 128.63 o
7 2 2 4607.39 5280.46 591.35 o
8 2 2 7282.85 7854.16 1040.80 o
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-4 3 2 2638.26 2644.21 75.55 o
-3 3 2 29290.16 29848.49 837.20 o
-2 3 2 4994.30 5004.22 144.30 o
-1 3 2 12624.88 12721.31 359.97 o
0 3 2 15872.79 15574.99 459.63 o
1 3 2 29850.03 30181.72 1147.15 o
2 3 2 1720.90 1661.96 71.22 o
3 3 2 82.33 94.60 15.84 o
4 3 2 34580.33 35278.25 1158.15 o
5 3 2 1.79 -7.39 18.87 o
6 3 2 1520.75 1622.55 113.97 o
7 3 2 7458.31 7431.45 378.60 o
8 3 2 3341.89 3469.09 244.13 o
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-3 4 2 31.40 43.49 13.78 o
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0 4 2 2123.85 2032.47 75.99 o
1 4 2 9776.41 9927.26 384.95 o
2 4 2 7405.83 7557.02 296.42 o
3 4 2 5758.07 5792.91 230.72 o
4 4 2 3.22 32.50 29.63 o
5 4 2 6114.35 6017.85 242.81 o
6 4 2 566.70 623.16 66.28 o
7 4 2 665.79 679.41 79.80 o
8 4 2 1064.71 954.73 102.20 o
-7 5 2 141.77 125.49 33.59 o
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-4 5 2 1130.92 1077.15 42.93 o
-3 5 2 56.25 63.71 21.95 o
-2 5 2 19.27 23.87 16.70 o
-1 5 2 3260.72 3154.26 132.66 o
0 5 2 2.20 10.89 13.84 o
1 5 2 228.34 269.97 24.87 o
2 5 2 2202.24 2173.62 97.39 o
3 5 2 778.00 792.90 48.42 o
4 5 2 765.48 788.50 50.12 o
5 5 2 471.56 493.92 41.26 o
6 5 2 1106.93 1096.86 150.36 o
7 5 2 135.37 97.57 52.26 o
-6 6 2 897.65 930.95 104.42 o
-5 6 2 78.21 145.10 58.05 o
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-3 6 2 1535.31 1483.24 75.58 o
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-1 6 2 81.36 90.14 22.62 o
0 6 2 2297.86 2179.44 128.97 o
1 6 2 1307.46 1248.14 65.50 o
2 6 2 643.81 673.91 46.48 o
3 6 2 545.53 543.84 43.82 o
4 6 2 261.98 274.41 35.94 o
5 6 2 262.27 348.09 41.45 o
6 6 2 314.60 395.73 58.72 o
-4 7 2 29.57 20.68 27.41 o
-3 7 2 324.86 344.78 40.30 o
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-1 7 2 168.42 198.80 42.92 o
0 7 2 757.88 706.12 69.83 o
1 7 2 366.76 395.04 38.73 o
2 7 2 129.72 139.25 30.65 o
3 7 2 21.08 41.08 30.66 o
4 7 2 1182.59 1316.37 94.62 o
-2 8 2 974.68 911.40 70.64 o
-1 8 2 52.26 84.20 52.94 o
0 8 2 1961.80 1908.12 132.39 o
1 8 2 153.48 153.17 51.39 o
2 8 2 324.07 341.68 46.37 o
-9 1 3 184.99 175.49 33.39 o
-8 1 3 150.32 165.77 27.10 o
-7 1 3 913.05 905.67 40.79 o
-6 1 3 4106.33 4036.56 129.69 o
-5 1 3 7.93 16.53 21.38 o
-4 1 3 1393.29 1383.34 39.39 o
-3 1 3 11720.22 12566.43 340.68 o
-2 1 3 8801.16 9108.66 277.61 o
-1 1 3 16.62 14.48 9.75 o
0 1 3 20497.84 19900.10 1335.01 o
1 1 3 5546.92 5885.62 227.98 o
2 1 3 8923.26 10162.17 337.81 o
3 1 3 2164.61 2108.89 80.70 o
4 1 3 18805.42 19000.24 732.22 o
5 1 3 155.38 255.44 55.76 o
6 1 3 366.06 387.25 134.92 o
7 1 3 3284.57 3728.11 542.03 o
8 1 3 1980.81 2085.41 177.35 o
9 1 3 89.90 2.87 73.68 o
-9 2 3 1769.22 1729.79 93.96 o
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-4 2 3 1901.97 1986.27 81.47 o
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0 2 3 2236.71 2190.48 87.99 o
1 2 3 15484.81 15489.13 591.00 o
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3 2 3 6218.82 6440.70 218.35 o
4 2 3 39.05 46.81 14.88 o
5 2 3 7098.25 6732.59 484.13 o
6 2 3 1212.88 1390.59 109.59 o
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2 3 3 17282.39 17462.85 668.91 o
3 3 3 60.40 132.23 19.04 o
4 3 3 15553.86 16269.22 540.25 o
5 3 3 614.38 654.54 46.02 o
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7 3 3 3752.10 3814.03 220.17 o
8 3 3 682.79 701.79 98.03 o
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4 4 3 12.19 20.50 19.05 o
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2 6 3 2891.65 2818.53 125.47 o
3 6 3 13948.45 13991.53 548.55 o
4 6 3 417.38 403.51 40.33 o
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6 6 3 2552.99 2442.74 149.19 o
-4 7 3 369.15 491.09 59.14 o
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1 7 3 6718.16 6562.36 269.49 o
2 7 3 3441.88 3685.51 162.43 o
3 7 3 27.60 36.18 30.08 o
4 7 3 11487.84 11381.40 549.41 o
-1 8 3 89.90 73.45 46.61 o
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1 8 3 3878.30 3947.28 228.94 o
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1 2 21 1789.93 1966.03 158.80 o
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3 2 21 1328.33 1617.51 202.50 o
-3 3 21 2943.87 2908.64 382.05 o
-2 3 21 1121.79 1235.41 135.66 o
-1 3 21 2040.28 1887.22 244.27 o
0 3 21 3674.99 3316.68 441.16 o
1 3 21 125.31 105.69 66.82 o
2 3 21 3713.62 4339.00 316.28 o
-4 0 22 6470.02 6713.91 828.37 o
-3 0 22 2728.75 3968.22 381.39 o
-2 0 22 4190.45 5747.91 506.56 o
-1 0 22 8614.15 11045.72 843.99 o
0 0 22 352.41 452.26 134.62 o
1 0 22 8597.10 12073.42 891.20 o
2 0 22 979.97 1474.40 189.74 o
3 0 22 6115.70 8681.63 652.82 o
-3 1 22 6126.99 6698.40 853.99 o
-2 1 22 3386.13 4693.37 302.45 o
-1 1 22 935.25 1281.11 138.55 o
0 1 22 10026.44 13733.73 712.64 o
1 1 22 11.90 51.18 69.30 o
2 1 22 4702.10 6338.04 354.80 o
-3 2 22 961.65 952.72 182.57 o
-2 2 22 2540.73 2957.53 435.31 o
-1 2 22 3848.19 4362.83 585.48 o
0 2 22 151.81 207.82 79.33 o
1 2 22 5556.48 7099.25 396.97 o
2 2 22 629.64 709.22 95.77 o
-1 3 22 2210.12 2291.91 386.17 o
0 3 22 1469.18 1293.22 175.47 o
-2 1 23 936.78 1326.01 233.78 o
-1 1 23 466.86 626.02 108.86 o
0 1 23 32.27 176.97 82.35 o
1 1 23 302.44 390.59 88.71 o
-1 2 23 1305.27 1722.72 160.73 o
0 2 23 66.49 59.14 76.08 o