#------------------------------------------------------------------------------
#$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $
#$Revision: 74188 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/68/2236833.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_2236833_Fobs
loop_
_publ_author_name
'Al-Far, Rawhi'
'Haddad, Salim F.'
'Ali, Basem F.'
_publ_section_title
;
 Bis(2,4-dimethylpyridinium) tetrabromidomercurate(II)
;
_journal_coeditor_code           BX2429
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1499
_journal_volume                  68
_journal_year                    2012
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 129.121
_cell_angle_gamma                90.000
_cell_length_a                   20.0215
_cell_length_b                   7.7985
_cell_length_c                   17.6510
_exptl_crystal_F_000             1352.00
_reflns_d_resolution_high        0.7290
_[local]_cod_data_source_file    bx2429Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' exp_514 in C2/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            525.66
_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
4 0 0 23493.93 23873.36 723.48 o
6 0 0 91099.34 90963.15 1441.97 o
8 0 0 21328.33 20734.48 1008.35 o
10 0 0 249.90 299.63 289.02 o
12 0 0 610.25 309.74 282.58 o
14 0 0 5183.31 4860.45 537.42 o
16 0 0 6279.87 6917.89 940.64 o
18 0 0 1713.32 2284.46 639.35 o
1 1 0 39717.14 39430.65 466.32 o
3 1 0 9952.27 10540.98 222.61 o
5 1 0 847.27 1249.93 122.53 o
7 1 0 74439.68 73902.68 871.70 o
9 1 0 20687.19 20134.13 668.27 o
11 1 0 1481.57 1605.55 265.69 o
13 1 0 1986.60 2079.77 375.14 o
15 1 0 7110.55 7171.98 926.65 o
17 1 0 205.65 523.49 412.82 o
19 1 0 1.51 167.07 302.81 o
0 2 0 1532.97 1798.13 314.01 o
2 2 0 113795.92 108570.55 1019.94 o
4 2 0 98068.35 95892.20 856.74 o
6 2 0 1779.67 2123.37 148.86 o
8 2 0 2017.48 2237.41 215.57 o
10 2 0 2280.85 2225.70 311.48 o
12 2 0 5908.77 6235.52 564.38 o
14 2 0 137.00 96.02 188.78 o
16 2 0 177.12 -53.72 241.49 o
18 2 0 1170.16 1257.22 401.52 o
1 3 0 182.76 62.14 110.33 o
3 3 0 36416.51 36146.37 522.48 o
5 3 0 55770.44 56237.56 680.20 o
7 3 0 11228.02 10894.71 463.95 o
9 3 0 29633.92 29323.43 542.80 o
11 3 0 43967.09 44029.59 1437.32 o
13 3 0 13554.83 12785.13 850.53 o
15 3 0 1838.96 1596.17 356.00 o
17 3 0 1324.58 846.18 345.54 o
19 3 0 667.00 1054.32 797.11 o
0 4 0 5014.41 6948.89 822.01 o
2 4 0 16231.21 17421.69 521.58 o
4 4 0 28036.78 26311.46 532.58 o
6 4 0 1045.49 879.69 110.87 o
8 4 0 1953.16 2247.38 250.27 o
10 4 0 551.86 672.04 272.94 o
12 4 0 788.88 1173.87 354.68 o
14 4 0 79.45 473.67 325.99 o
16 4 0 4.32 32.39 479.24 o
18 4 0 437.32 970.26 695.34 o
1 5 0 7958.17 9103.44 549.90 o
3 5 0 360.09 33.25 163.68 o
5 5 0 2822.52 2593.11 176.16 o
7 5 0 13603.21 12536.53 948.73 o
9 5 0 6448.59 5865.22 427.80 o
11 5 0 566.94 319.90 516.85 o
13 5 0 2041.30 1934.54 596.18 o
15 5 0 1476.36 1830.90 497.29 o
17 5 0 119.53 -137.02 577.48 o
2 6 0 21097.29 23540.14 1197.68 o
4 6 0 6357.74 6271.66 439.76 o
6 6 0 7894.19 8993.08 797.32 o
8 6 0 2476.85 2525.80 490.07 o
10 6 0 21.90 -267.89 283.77 o
12 6 0 90.16 -239.29 440.39 o
14 6 0 1054.11 518.85 941.37 o
16 6 0 843.85 541.58 624.39 o
1 7 0 23.53 279.87 245.32 o
3 7 0 403.80 227.23 259.79 o
5 7 0 64.11 108.56 266.47 o
7 7 0 1615.31 1516.28 525.39 o
9 7 0 454.17 -137.70 364.85 o
11 7 0 33.92 -219.71 677.28 o
13 7 0 491.54 -728.50 844.06 o
0 8 0 795.28 1425.49 670.43 o
2 8 0 2618.30 4044.59 984.83 o
4 8 0 1926.90 2060.31 728.29 o
6 8 0 166.37 -1025.73 1025.73 o
8 8 0 142.81 -70.42 480.87 o
10 8 0 624.03 -129.87 515.34 o
1 9 0 158.71 694.78 633.05 o
3 9 0 420.63 706.47 658.76 o
5 9 0 822.91 517.66 519.66 o
7 9 0 312.85 -337.66 774.02 o
2 10 0 117.38 267.48 614.61 o
4 10 0 25.18 215.35 565.27 o
-19 1 1 908.42 747.54 263.37 o
-17 1 1 316.63 424.14 322.80 o
-15 1 1 1192.18 1155.04 315.98 o
-13 1 1 2559.84 2547.40 297.91 o
-11 1 1 6559.20 6359.51 412.65 o
-9 1 1 16050.04 16306.38 566.18 o
-7 1 1 52877.85 53899.92 691.90 o
-5 1 1 145211.34 139235.14 929.49 o
-3 1 1 195268.48 171246.86 635.27 o
1 1 1 125698.30 114556.59 804.51 o
3 1 1 55010.88 54928.03 659.90 o
5 1 1 11452.63 12037.78 355.50 o
7 1 1 3473.66 4296.19 256.26 o
9 1 1 1032.83 996.80 214.35 o
11 1 1 5044.35 5008.73 479.72 o
13 1 1 4524.72 4410.77 506.67 o
15 1 1 4523.34 5146.51 824.79 o
17 1 1 2243.22 2202.49 468.97 o
-20 2 1 576.47 -127.80 633.65 o
-18 2 1 1527.91 1846.70 660.71 o
-16 2 1 3617.87 4637.58 595.57 o
-14 2 1 16537.03 16731.56 950.90 o
-12 2 1 25590.44 25230.13 1265.24 o
-10 2 1 22227.74 22910.00 876.44 o
-8 2 1 2291.80 2143.39 186.72 o
-6 2 1 9822.57 10402.21 233.55 o
-4 2 1 13205.80 12749.96 238.36 o
-2 2 1 26848.64 28808.62 670.16 o
0 2 1 28820.13 29543.72 491.35 o
2 2 1 44692.57 44050.53 474.53 o
4 2 1 76232.37 76434.58 858.49 o
6 2 1 96753.49 94271.11 1011.61 o
8 2 1 35872.78 35403.69 1085.44 o
10 2 1 21316.67 20713.26 934.21 o
12 2 1 11226.15 11448.26 771.18 o
14 2 1 1447.93 1329.78 334.09 o
16 2 1 188.10 -284.15 284.15 o
18 2 1 137.22 -564.01 564.01 o
-19 3 1 0.62 -205.34 513.46 o
-17 3 1 604.50 39.39 294.80 o
-15 3 1 32.39 -304.43 304.43 o
-13 3 1 105.63 47.90 349.63 o
-11 3 1 62.53 77.19 89.39 o
-9 3 1 2585.96 2599.87 174.49 o
-7 3 1 536.20 598.44 74.87 o
-5 3 1 1722.59 1764.82 99.20 o
-3 3 1 1743.27 1875.92 157.89 o
-1 3 1 13558.00 15531.65 620.27 o
1 3 1 193.65 153.73 83.85 o
3 3 1 614.73 595.03 127.16 o
5 3 1 427.18 561.94 115.33 o
7 3 1 910.74 1013.79 193.65 o
9 3 1 2682.82 2832.11 340.87 o
11 3 1 63.85 608.96 686.13 o
13 3 1 3.68 95.42 297.72 o
15 3 1 119.83 301.59 336.95 o
17 3 1 121.05 536.29 828.95 o
-18 4 1 1137.89 1540.49 479.83 o
-16 4 1 5157.49 4867.87 668.01 o
-14 4 1 4891.21 4889.24 617.35 o
-12 4 1 8408.46 8283.01 701.85 o
-10 4 1 19222.23 19034.17 963.60 o
-8 4 1 18622.48 18325.33 654.43 o
-6 4 1 2417.34 2500.25 217.86 o
-4 4 1 471.72 464.86 88.01 o
-2 4 1 8126.22 7916.71 425.50 o
0 4 1 19857.35 24094.14 1083.03 o
2 4 1 23926.54 24512.84 722.67 o
4 4 1 24042.52 23964.43 738.36 o
6 4 1 40130.41 39330.71 750.74 o
8 4 1 39708.46 40797.30 1109.53 o
10 4 1 12317.58 12304.32 856.19 o
12 4 1 1325.21 1954.44 399.05 o
14 4 1 1216.83 1308.32 406.20 o
16 4 1 858.58 810.33 739.90 o
-19 5 1 117.55 -754.58 833.18 o
-17 5 1 577.77 1150.90 447.85 o
-15 5 1 193.52 298.13 259.00 o
-13 5 1 26.68 -151.79 295.06 o
-11 5 1 1017.69 949.44 388.32 o
-9 5 1 8080.31 7753.61 537.17 o
-7 5 1 15568.19 14746.21 765.90 o
-5 5 1 16155.44 15403.87 529.27 o
-3 5 1 22229.01 20990.40 1022.53 o
1 5 1 24037.67 28552.48 1254.97 o
3 5 1 1764.94 1825.28 314.83 o
5 5 1 232.78 239.63 119.24 o
7 5 1 1388.56 1263.79 211.57 o
9 5 1 1747.56 1204.45 571.98 o
11 5 1 42.84 -160.66 455.47 o
13 5 1 219.71 423.38 321.05 o
15 5 1 2028.82 2017.41 512.49 o
17 5 1 860.66 1024.36 637.70 o
-16 6 1 33.01 -114.90 368.67 o
-14 6 1 171.93 -359.15 359.15 o
-12 6 1 634.40 270.76 280.43 o
-10 6 1 4.33 -54.99 373.78 o
-8 6 1 22.46 -200.25 272.29 o
-6 6 1 985.16 775.27 149.36 o
-4 6 1 2402.92 1911.60 283.21 o
-2 6 1 1011.28 937.12 345.62 o
0 6 1 276.16 273.57 186.35 o
2 6 1 1025.53 885.12 233.54 o
4 6 1 2916.64 2744.23 268.26 o
6 6 1 191.12 5.42 203.21 o
8 6 1 553.82 271.22 468.96 o
10 6 1 64.54 -102.79 336.15 o
12 6 1 516.73 -130.48 349.19 o
14 6 1 10.99 -390.53 390.53 o
-13 7 1 911.61 142.88 454.38 o
-11 7 1 640.37 -65.57 363.91 o
-9 7 1 1307.87 876.86 517.46 o
-7 7 1 2493.63 2345.84 490.12 o
-5 7 1 11799.09 10761.90 717.90 o
-3 7 1 11531.62 15713.09 1072.32 o
1 7 1 4595.71 6891.12 624.10 o
3 7 1 4586.52 4761.30 553.68 o
5 7 1 2696.73 2772.90 488.94 o
7 7 1 68.34 172.58 236.81 o
9 7 1 221.33 -135.15 585.79 o
11 7 1 1170.55 1422.60 813.35 o
-10 8 1 506.85 -213.05 694.54 o
-8 8 1 37.78 342.79 472.57 o
-6 8 1 360.36 -186.86 555.03 o
-4 8 1 289.02 576.75 492.49 o
-2 8 1 8.11 396.36 354.15 o
0 8 1 25.40 338.25 564.11 o
2 8 1 1348.41 2487.95 832.93 o
4 8 1 2290.18 2642.55 822.41 o
6 8 1 2394.73 2439.99 815.74 o
8 8 1 506.38 868.15 740.06 o
10 8 1 1032.46 893.05 747.73 o
-9 9 1 86.36 -363.49 622.50 o
-7 9 1 158.57 -959.37 959.37 o
-5 9 1 36.91 -535.73 598.70 o
-3 9 1 28.96 766.99 615.43 o
-1 9 1 251.64 1298.42 502.76 o
1 9 1 52.60 225.93 563.20 o
3 9 1 17.84 244.41 579.60 o
5 9 1 37.32 -530.67 741.76 o
7 9 1 246.93 -778.40 778.40 o
-4 10 1 56.38 150.45 545.25 o
-2 10 1 291.55 1012.25 715.08 o
0 10 1 275.85 1374.18 738.55 o
2 10 1 287.12 987.84 754.85 o
-20 0 2 21.92 464.66 492.43 o
-18 0 2 824.42 405.11 292.31 o
-16 0 2 3235.15 2373.02 651.98 o
-14 0 2 2808.02 2463.26 558.78 o
-12 0 2 1678.31 2080.02 471.49 o
-10 0 2 102023.45 101855.99 2600.30 o
-8 0 2 238186.52 215473.25 3411.92 o
-6 0 2 159199.83 151523.94 1587.73 o
-4 0 2 102202.95 98892.89 998.49 o
0 0 2 133522.08 125870.38 2408.92 o
2 0 2 6568.10 7099.80 291.44 o
4 0 2 12516.08 14653.60 855.02 o
6 0 2 26209.94 27084.70 1317.10 o
8 0 2 33820.12 33309.39 1371.47 o
10 0 2 4172.22 4796.54 587.47 o
12 0 2 13826.02 13999.70 1133.33 o
14 0 2 12985.18 14669.74 1292.96 o
16 0 2 5312.27 6921.76 993.42 o
18 0 2 738.08 1241.51 562.44 o
-19 1 2 295.26 222.30 665.28 o
-17 1 2 3713.51 3995.57 539.62 o
-15 1 2 6519.30 7112.51 522.68 o
-13 1 2 203.46 209.65 156.10 o
-11 1 2 276.58 555.63 171.86 o
-9 1 2 35100.64 36057.76 758.58 o
-7 1 2 5186.26 5162.60 204.64 o
-5 1 2 58426.54 59961.52 565.10 o
-3 1 2 33188.79 33019.68 377.60 o
-1 1 2 47024.04 47543.98 787.49 o
1 1 2 53130.57 53925.66 408.00 o
3 1 2 1773.03 1792.19 126.70 o
5 1 2 25461.68 23352.34 545.82 o
7 1 2 63661.36 63791.62 1132.70 o
9 1 2 2900.90 3294.78 368.32 o
11 1 2 188.04 64.95 234.85 o
13 1 2 914.77 796.82 397.83 o
15 1 2 721.47 905.61 316.78 o
17 1 2 1.66 220.94 270.93 o
-20 2 2 726.19 795.25 436.70 o
-18 2 2 105.65 85.14 353.26 o
-16 2 2 154.65 100.01 213.84 o
-14 2 2 1090.17 1557.42 491.01 o
-12 2 2 17832.58 17661.82 694.44 o
-10 2 2 8269.02 7836.76 419.16 o
-8 2 2 2816.46 2883.83 145.03 o
-6 2 2 67582.71 65436.60 555.91 o
-4 2 2 178086.03 164567.25 941.60 o
-2 2 2 372.82 410.49 72.69 o
0 2 2 2384.51 2393.27 177.83 o
2 2 2 30743.24 30834.23 409.43 o
4 2 2 10554.21 11424.74 359.12 o
6 2 2 587.69 462.63 121.13 o
8 2 2 253.65 245.20 144.24 o
10 2 2 16993.78 16059.83 868.47 o
12 2 2 5230.85 5409.32 563.35 o
14 2 2 642.14 80.98 319.60 o
16 2 2 595.95 -284.56 411.36 o
18 2 2 676.91 1187.94 595.09 o
-19 3 2 3658.61 4215.37 704.58 o
-17 3 2 3057.17 2749.49 491.84 o
-15 3 2 4789.92 5042.80 564.77 o
-13 3 2 16629.27 16582.96 569.36 o
-11 3 2 22851.10 23597.06 597.52 o
-9 3 2 331.65 401.22 98.89 o
-7 3 2 74.35 242.86 64.06 o
-5 3 2 46483.11 46178.12 571.48 o
-3 3 2 16998.30 18002.99 541.00 o
-1 3 2 6735.92 6852.23 420.70 o
1 3 2 73678.02 72680.83 849.34 o
3 3 2 196524.27 183211.16 1697.99 o
5 3 2 67973.91 67867.88 818.65 o
7 3 2 15049.99 15251.06 589.53 o
9 3 2 21589.40 21052.56 1011.61 o
11 3 2 12325.00 13022.02 875.07 o
13 3 2 32.86 550.10 853.65 o
15 3 2 84.16 1468.63 606.94 o
-20 4 2 116.66 624.42 671.33 o
-18 4 2 77.22 359.81 739.12 o
-16 4 2 378.55 773.19 363.47 o
-14 4 2 119.81 570.58 304.54 o
-12 4 2 5544.37 5975.16 315.08 o
-10 4 2 6152.80 6754.54 578.96 o
-8 4 2 339.83 463.58 131.85 o
-6 4 2 14870.14 14434.79 389.07 o
-4 4 2 68261.86 64687.07 1077.73 o
-2 4 2 897.91 983.34 197.92 o
0 4 2 437.31 489.58 109.82 o
2 4 2 7903.63 8461.71 490.13 o
4 4 2 682.71 589.03 99.92 o
6 4 2 3415.66 3575.07 222.29 o
8 4 2 5.01 191.28 123.00 o
10 4 2 4229.43 4444.09 575.96 o
12 4 2 1122.18 1026.53 361.04 o
14 4 2 108.04 270.52 314.33 o
16 4 2 359.67 1065.77 548.31 o
-19 5 2 61.83 -369.13 547.44 o
-17 5 2 925.07 1077.67 412.71 o
-15 5 2 2976.48 3554.01 575.18 o
-13 5 2 1145.09 603.48 267.77 o
-11 5 2 74.49 46.53 246.53 o
-9 5 2 7802.09 7383.30 648.98 o
-7 5 2 4307.07 4700.08 306.04 o
-5 5 2 29.37 21.79 98.80 o
-3 5 2 1676.48 1712.92 393.83 o
-1 5 2 22579.80 24774.97 1082.79 o
1 5 2 12535.03 14004.17 574.09 o
3 5 2 1538.56 1428.03 167.65 o
5 5 2 14422.47 15634.06 698.26 o
7 5 2 10824.40 10404.60 426.41 o
9 5 2 754.45 291.00 483.70 o
11 5 2 12.84 -286.17 286.17 o
13 5 2 1359.00 1212.08 351.09 o
15 5 2 198.33 63.08 311.31 o
-18 6 2 6.79 532.18 715.19 o
-16 6 2 790.07 196.54 1251.46 o
-14 6 2 905.39 220.19 429.51 o
-12 6 2 805.29 556.93 287.28 o
-10 6 2 7218.63 7036.53 1061.28 o
-8 6 2 21239.49 21144.48 1692.41 o
-6 6 2 20768.02 19930.15 666.20 o
-4 6 2 10557.88 11313.56 640.61 o
-2 6 2 16688.07 19840.64 1172.59 o
0 6 2 8558.47 10409.71 786.23 o
2 6 2 150.64 45.08 400.14 o
4 6 2 55.83 134.94 305.90 o
6 6 2 4487.25 4830.70 585.41 o
8 6 2 1493.17 786.35 716.96 o
10 6 2 1096.80 356.49 368.34 o
12 6 2 2845.53 1918.33 571.19 o
-13 7 2 44.78 -22.19 365.60 o
-11 7 2 106.34 -97.75 349.40 o
-9 7 2 165.72 45.86 722.58 o
-7 7 2 10.88 -385.03 385.03 o
-5 7 2 177.78 128.02 171.15 o
-3 7 2 0.84 -100.93 316.93 o
-1 7 2 869.80 1336.61 276.87 o
1 7 2 1142.85 1699.21 275.56 o
3 7 2 421.29 125.13 215.61 o
5 7 2 2456.25 1265.61 462.43 o
7 7 2 1128.90 1460.70 645.01 o
9 7 2 59.77 -327.83 610.96 o
11 7 2 9.77 -541.00 662.03 o
-12 8 2 596.13 -824.73 824.73 o
-10 8 2 524.58 235.09 616.34 o
-8 8 2 1117.54 1147.76 597.35 o
-6 8 2 1418.17 1567.10 420.85 o
-4 8 2 1777.61 3598.58 702.46 o
-2 8 2 1445.79 2060.70 387.78 o
0 8 2 418.26 1312.33 461.73 o
2 8 2 821.05 934.41 647.47 o
4 8 2 427.32 109.73 505.13 o
6 8 2 194.05 -781.61 781.61 o
8 8 2 599.81 -315.52 632.40 o
-9 9 2 238.62 23.03 599.67 o
-7 9 2 38.21 -740.30 740.30 o
-5 9 2 320.38 -298.08 694.30 o
-3 9 2 397.91 522.82 532.37 o
-1 9 2 868.84 2051.53 581.68 o
1 9 2 1597.78 3636.87 1026.50 o
3 9 2 1742.13 2778.83 967.43 o
5 9 2 1080.26 1620.22 863.92 o
-6 10 2 33.48 141.40 469.02 o
-4 10 2 101.18 440.08 511.10 o
0 10 2 3.60 1695.29 842.16 o
2 10 2 23.02 972.16 808.48 o
-21 1 3 328.55 296.47 689.11 o
-19 1 3 470.55 216.82 226.16 o
-17 1 3 1443.24 1397.27 356.03 o
-15 1 3 7854.19 7853.95 532.87 o
-13 1 3 23460.60 22508.58 799.84 o
-11 1 3 39642.91 39055.54 1167.56 o
-9 1 3 75055.41 74034.09 995.62 o
-7 1 3 110113.57 107308.20 1018.14 o
-5 1 3 63614.47 63117.61 560.59 o
-3 1 3 66446.56 66564.91 413.59 o
-1 1 3 4088.32 4002.17 175.87 o
1 1 3 666.46 914.81 73.42 o
3 1 3 10126.14 10670.83 371.58 o
5 1 3 11786.71 11397.92 473.77 o
7 1 3 15637.48 14765.58 920.75 o
9 1 3 20262.80 20349.42 1221.99 o
11 1 3 20964.56 19390.51 1332.18 o
13 1 3 7505.99 8178.61 676.93 o
15 1 3 2358.50 2237.83 817.52 o
17 1 3 817.38 835.49 379.34 o
-20 2 3 1785.39 1769.66 444.40 o
-18 2 3 2790.61 3098.58 501.48 o
-16 2 3 3516.56 3831.72 512.23 o
-14 2 3 5947.13 5646.28 440.17 o
-12 2 3 648.44 513.35 158.60 o
-10 2 3 96.23 127.22 102.97 o
-8 2 3 1259.85 1362.88 102.58 o
-6 2 3 19427.19 20163.25 307.16 o
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