#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218367.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_2218367_Fobs loop_ _publ_author_name 'Ali, Basem Fares' 'Al-Far, Rawhi H.' 'Haddad, Salim F.' _publ_section_title ; 3-Ammoniopyridinium tetrabromidomercurate(II) monohydrate ; _journal_coeditor_code CS2074 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m751 _journal_page_last m752 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.730 _cell_angle_gamma 90.000 _cell_length_a 8.1896 _cell_length_b 14.0245 _cell_length_c 11.5711 _exptl_crystal_F_000 1128.00 _reflns_d_resolution_high 0.7096 _[local]_cod_data_source_file cs2074Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rf001 in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 438.58 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 9563.64 8860.52 304.09 o 4 0 0 30330.43 29243.01 1058.52 o 6 0 0 8516.08 7896.41 257.01 o 8 0 0 12035.97 10338.39 573.23 o 10 0 0 677.49 586.24 145.34 o 1 1 0 184.58 201.37 10.86 o 2 1 0 26700.77 25963.29 601.99 o 3 1 0 596.50 589.22 29.29 o 4 1 0 69630.06 69260.56 1503.60 o 5 1 0 148.21 145.66 30.47 o 6 1 0 2412.67 2249.12 93.14 o 7 1 0 63.37 13.20 37.54 o 8 1 0 27.70 59.85 50.31 o 9 1 0 1.21 -12.72 67.88 o 10 1 0 1310.81 1007.53 124.72 o 11 1 0 52.82 21.85 90.02 o 0 2 0 140336.63 130998.92 5873.20 o 1 2 0 250.95 225.38 20.54 o 2 2 0 7554.12 7997.03 208.72 o 3 2 0 5060.40 5137.76 134.07 o 4 2 0 2077.36 2165.55 71.41 o 5 2 0 4949.43 4980.63 138.56 o 6 2 0 13537.22 13498.01 359.00 o 7 2 0 3617.22 3508.57 170.34 o 8 2 0 9970.13 9710.77 330.76 o 9 2 0 741.91 867.61 99.17 o 10 2 0 42.44 70.54 75.84 o 11 2 0 42.70 29.07 89.29 o 1 3 0 2245.98 2295.86 79.41 o 2 3 0 70505.82 71765.90 1647.76 o 3 3 0 4728.78 4930.36 128.83 o 4 3 0 10269.36 10178.48 272.56 o 5 3 0 2254.03 2348.88 116.61 o 6 3 0 19847.77 20314.60 523.78 o 7 3 0 5.21 79.00 44.76 o 8 3 0 2549.81 2515.18 165.72 o 9 3 0 16.09 57.06 65.03 o 10 3 0 495.06 455.24 92.21 o 11 3 0 114.96 241.58 211.17 o 0 4 0 14554.46 14787.93 695.21 o 1 4 0 18474.52 18136.59 529.35 o 2 4 0 10476.45 10819.35 258.65 o 3 4 0 9012.81 8980.56 281.56 o 4 4 0 3740.37 3896.74 175.42 o 5 4 0 260.18 265.08 37.66 o 6 4 0 17692.12 18593.71 685.65 o 7 4 0 43.05 -7.52 43.00 o 8 4 0 4344.91 3966.55 171.99 o 9 4 0 94.49 172.73 66.44 o 10 4 0 1489.20 1453.72 128.23 o 11 4 0 45.63 81.47 206.43 o 1 5 0 9693.20 9375.37 257.31 o 2 5 0 55791.08 56771.85 1293.16 o 3 5 0 2003.74 2107.75 80.54 o 4 5 0 928.44 1228.82 110.33 o 5 5 0 3464.70 3485.27 164.25 o 6 5 0 35720.16 34926.87 956.85 o 7 5 0 215.66 323.81 54.32 o 8 5 0 5046.03 5136.62 197.62 o 9 5 0 322.19 390.61 90.85 o 10 5 0 26.11 29.71 80.88 o 11 5 0 20.64 -11.82 205.64 o 0 6 0 39756.46 38972.41 1784.75 o 1 6 0 6065.53 6202.97 166.69 o 2 6 0 53787.58 52893.78 1403.55 o 3 6 0 11717.71 11902.92 291.84 o 4 6 0 1398.28 1470.75 80.71 o 5 6 0 2285.17 2070.27 94.84 o 6 6 0 1495.95 1542.26 87.77 o 7 6 0 76.76 40.08 47.08 o 8 6 0 415.26 328.11 60.50 o 9 6 0 547.23 491.05 81.27 o 10 6 0 481.36 571.14 94.94 o 1 7 0 5696.72 5478.93 170.14 o 2 7 0 28038.34 28080.46 757.64 o 3 7 0 2929.87 3083.25 99.98 o 4 7 0 843.19 817.97 52.24 o 5 7 0 3391.45 3456.68 131.51 o 6 7 0 14158.66 14210.08 417.93 o 7 7 0 312.92 321.54 75.36 o 8 7 0 2479.08 2531.88 123.29 o 9 7 0 450.70 537.13 90.93 o 10 7 0 27.21 -73.84 73.84 o 0 8 0 45812.09 46271.13 2506.96 o 1 8 0 674.14 676.68 71.57 o 2 8 0 1213.72 1214.94 54.58 o 3 8 0 174.37 226.78 27.23 o 4 8 0 162.50 239.11 54.14 o 5 8 0 7544.59 7062.07 228.73 o 6 8 0 3179.21 3328.77 136.92 o 7 8 0 2872.07 2980.55 135.21 o 8 8 0 2574.10 2289.04 119.78 o 9 8 0 1162.95 1315.79 144.26 o 10 8 0 4.02 80.66 81.75 o 1 9 0 134.16 159.66 34.76 o 2 9 0 5472.53 5709.55 171.44 o 3 9 0 6120.01 5880.10 187.72 o 4 9 0 8268.38 7983.29 272.91 o 5 9 0 1227.63 1383.61 135.67 o 6 9 0 1402.31 1226.82 84.46 o 7 9 0 4.60 3.96 53.16 o 8 9 0 50.60 80.47 66.37 o 9 9 0 51.27 57.84 76.41 o 10 9 0 102.21 203.15 114.20 o 0 10 0 23902.29 23027.21 1101.48 o 1 10 0 10463.83 9964.24 292.37 o 2 10 0 7963.93 7498.07 267.06 o 3 10 0 22.61 10.32 29.88 o 4 10 0 80.50 121.72 51.96 o 5 10 0 90.25 84.79 54.51 o 6 10 0 3457.71 3345.99 160.81 o 7 10 0 2254.39 2268.43 139.60 o 8 10 0 3565.29 3593.55 160.54 o 9 10 0 37.64 75.92 75.35 o 1 11 0 538.55 582.13 44.13 o 2 11 0 2015.61 1974.80 113.75 o 3 11 0 17245.69 16964.96 486.17 o 4 11 0 5179.97 5397.10 203.24 o 5 11 0 2593.81 2702.35 156.10 o 6 11 0 213.32 352.41 80.73 o 7 11 0 8.79 -120.34 120.34 o 8 11 0 0.03 48.56 85.65 o 9 11 0 3.91 -88.47 90.74 o 0 12 0 23402.75 23552.54 1136.49 o 1 12 0 13568.35 13365.97 433.15 o 2 12 0 207.87 317.14 54.76 o 3 12 0 613.20 586.08 88.68 o 4 12 0 2385.05 2352.61 214.52 o 5 12 0 292.11 218.50 73.63 o 6 12 0 328.83 443.14 89.14 o 7 12 0 1701.79 1892.85 149.51 o 8 12 0 316.70 266.49 102.74 o 9 12 0 39.30 371.26 197.76 o 1 13 0 5.63 41.70 54.00 o 2 13 0 915.44 936.59 99.96 o 3 13 0 4717.68 5024.29 266.80 o 4 13 0 14.00 -76.55 86.35 o 5 13 0 1160.51 1138.49 147.40 o 6 13 0 962.95 1013.12 144.26 o 7 13 0 21.31 62.32 110.80 o 8 13 0 31.18 -120.56 120.56 o 0 14 0 1110.16 1369.21 158.96 o 1 14 0 809.46 842.49 76.89 o 2 14 0 308.59 254.37 77.74 o 3 14 0 61.70 -30.23 75.95 o 4 14 0 242.90 322.79 92.89 o 5 14 0 1981.64 1761.75 173.68 o 6 14 0 62.45 102.95 114.42 o 7 14 0 978.79 880.83 158.78 o 1 15 0 1586.76 1733.06 133.55 o 2 15 0 939.80 1080.60 112.28 o 3 15 0 881.07 851.26 190.28 o 4 15 0 155.19 62.89 95.65 o 5 15 0 977.40 795.51 137.01 o 6 15 0 808.82 1161.50 169.60 o 7 15 0 84.02 92.97 184.22 o 0 16 0 64.05 52.55 73.31 o 1 16 0 464.38 434.60 89.86 o 2 16 0 145.29 161.94 93.18 o 3 16 0 1123.88 1290.87 143.48 o 4 16 0 155.85 196.59 101.55 o 5 16 0 1262.07 1149.24 165.80 o 6 16 0 201.91 405.25 155.98 o 1 17 0 953.98 990.38 114.74 o 2 17 0 69.71 85.95 91.47 o 3 17 0 140.08 -44.77 97.33 o 4 17 0 15.39 -3.66 100.73 o 5 17 0 512.32 323.61 393.19 o 0 18 0 431.00 784.24 155.58 o 1 18 0 1029.65 1017.82 250.46 o 2 18 0 35.29 140.31 119.32 o 3 18 0 667.24 670.65 129.79 o 4 18 0 62.32 110.94 238.26 o 1 19 0 46.79 -8.60 134.47 o 2 19 0 0.54 -70.92 155.09 o 3 19 0 431.32 158.88 263.85 o -11 0 1 865.79 589.57 153.86 o -9 0 1 633.11 820.16 140.74 o -7 0 1 370.32 484.99 87.36 o -5 0 1 10583.05 10691.62 379.70 o -3 0 1 3766.28 3818.90 149.63 o -1 0 1 39272.41 41484.95 1843.52 o 1 0 1 82359.15 86671.79 3292.66 o 3 0 1 91079.77 90945.36 2629.49 o 5 0 1 4994.13 5216.75 177.17 o 7 0 1 421.07 425.29 76.64 o 9 0 1 1786.46 1666.04 180.34 o 11 0 1 206.37 268.39 143.00 o -11 1 1 1207.86 941.00 121.97 o -10 1 1 2.85 -12.77 77.03 o -9 1 1 215.06 344.09 96.47 o -8 1 1 98.78 57.10 58.14 o -7 1 1 10888.55 10939.77 433.32 o -6 1 1 1871.68 1845.45 98.73 o -5 1 1 44765.00 44805.09 1037.38 o -4 1 1 6663.91 6952.83 179.88 o -3 1 1 8382.15 8156.85 202.51 o -2 1 1 3422.62 3675.33 120.75 o -1 1 1 83950.05 86745.84 2259.97 o 0 1 1 253.24 311.34 15.59 o 1 1 1 4075.31 4396.25 107.16 o 2 1 1 1264.69 1325.03 50.49 o 3 1 1 68383.46 68472.94 1574.81 o 4 1 1 7506.08 7443.88 219.86 o 5 1 1 2135.49 2203.58 75.18 o 6 1 1 1338.39 1490.54 74.55 o 7 1 1 22009.69 22695.35 1076.80 o 8 1 1 733.76 687.31 83.41 o 9 1 1 1107.26 778.84 93.77 o 10 1 1 267.83 218.91 114.85 o 11 1 1 182.62 131.75 188.17 o -11 2 1 37.43 -80.55 80.55 o -10 2 1 184.13 112.28 106.16 o -9 2 1 1457.19 1422.87 120.55 o -8 2 1 4570.51 4616.15 191.27 o -7 2 1 7959.80 8290.58 283.23 o -6 2 1 388.28 343.34 45.44 o -5 2 1 42719.81 43677.92 1087.37 o -4 2 1 2083.88 2121.06 81.73 o -3 2 1 564.49 729.11 46.63 o -2 2 1 32489.96 34355.45 849.65 o -1 2 1 6115.19 6217.27 158.48 o 1 2 1 85116.57 90684.34 2203.72 o 2 2 1 96580.06 100244.34 2675.15 o 3 2 1 10464.71 10371.71 252.00 o 4 2 1 212.83 250.56 24.60 o 5 2 1 1188.56 1262.19 90.25 o 6 2 1 4441.37 4462.11 171.53 o 7 2 1 3892.30 3994.00 210.63 o 8 2 1 1468.97 1446.45 100.62 o 9 2 1 5603.17 4919.97 226.34 o 10 2 1 45.79 -48.98 75.33 o 11 2 1 236.15 37.04 186.75 o -11 3 1 1112.50 1159.23 251.34 o -10 3 1 241.17 223.84 86.78 o -9 3 1 1612.34 1514.62 107.08 o -8 3 1 276.53 210.51 65.51 o -7 3 1 3489.95 3491.17 139.61 o -6 3 1 4676.45 4618.39 148.08 o -5 3 1 8573.46 8413.12 234.98 o -4 3 1 19087.87 19227.03 493.72 o -3 3 1 22777.09 22809.93 572.23 o -2 3 1 5706.76 5878.59 146.33 o -1 3 1 61526.82 62024.42 1507.99 o 0 3 1 3984.72 4288.33 175.33 o 1 3 1 7896.86 8008.97 276.14 o 2 3 1 3916.43 4047.39 113.83 o 3 3 1 18999.35 18902.04 482.66 o 4 3 1 10936.20 11201.58 274.88 o 5 3 1 11298.70 11247.35 341.77 o 6 3 1 3627.03 3528.74 136.01 o 7 3 1 10861.61 11042.99 395.38 o 8 3 1 2820.55 2690.14 165.31 o 9 3 1 286.31 168.58 72.85 o 10 3 1 383.70 346.81 91.16 o 11 3 1 167.77 -75.33 185.80 o -11 4 1 200.07 464.12 237.97 o -10 4 1 524.28 454.39 93.43 o -9 4 1 142.04 245.72 69.90 o -8 4 1 392.10 581.07 69.66 o -7 4 1 10964.48 11607.91 350.81 o -6 4 1 19.11 34.24 36.83 o -5 4 1 50693.19 51345.22 1277.83 o -4 4 1 1012.12 939.80 50.41 o -3 4 1 63.28 54.81 21.19 o -2 4 1 485.79 441.76 39.93 o -1 4 1 23909.80 25845.13 689.75 o 0 4 1 76434.70 72017.27 2294.29 o 1 4 1 143008.61 142701.19 3722.82 o 2 4 1 3020.55 3039.10 89.49 o 3 4 1 3031.02 3214.73 100.18 o 4 4 1 19025.27 19504.04 503.57 o 5 4 1 5.77 10.05 24.30 o 6 4 1 75.85 107.00 44.46 o 7 4 1 3826.03 3827.94 217.24 o 8 4 1 336.43 534.87 72.32 o 9 4 1 9197.80 8633.71 412.87 o 10 4 1 105.95 203.75 84.12 o 11 4 1 65.96 240.16 204.07 o -10 5 1 572.94 446.20 95.35 o -9 5 1 1370.49 1290.74 103.61 o -8 5 1 1.66 12.49 55.81 o -7 5 1 238.98 285.68 61.68 o -6 5 1 198.97 175.45 46.69 o -5 5 1 2616.72 2827.33 111.47 o -4 5 1 3468.37 3465.81 111.64 o -3 5 1 45923.96 46187.99 1069.44 o -2 5 1 9577.30 9978.04 281.36 o -1 5 1 20738.12 20533.28 961.88 o 0 5 1 12.90 32.47 26.93 o 1 5 1 1519.86 1633.72 53.54 o 2 5 1 734.40 671.32 30.84 o 3 5 1 19186.24 19495.83 499.25 o 4 5 1 6965.84 6902.47 281.45 o 5 5 1 17868.46 18362.43 523.23 o 6 5 1 578.05 706.86 68.81 o 7 5 1 3687.24 3717.52 163.98 o 8 5 1 90.38 131.64 55.55 o 9 5 1 10.87 30.55 62.27 o 10 5 1 34.06 1.37 80.93 o -10 6 1 21.57 24.21 70.08 o -9 6 1 286.24 182.23 70.87 o -8 6 1 62.66 34.46 50.59 o -7 6 1 3346.54 3288.78 175.11 o -6 6 1 3443.19 3433.67 145.56 o -5 6 1 5059.29 4546.48 159.11 o -4 6 1 24.57 -4.25 23.19 o -3 6 1 16609.25 16760.31 399.56 o -2 6 1 4038.99 4485.46 129.42 o -1 6 1 2146.46 2249.08 99.88 o 0 6 1 10597.46 10480.53 358.84 o 1 6 1 170642.27 167779.52 4407.86 o 2 6 1 28996.04 30476.85 752.87 o 3 6 1 4075.47 3963.70 121.18 o 4 6 1 139.12 146.78 32.01 o 5 6 1 7165.89 7167.90 290.83 o 6 6 1 41.13 83.40 45.87 o 7 6 1 661.51 616.28 66.55 o 8 6 1 677.82 643.91 72.07 o 9 6 1 2249.29 2131.19 226.36 o 10 6 1 245.16 173.79 89.14 o -10 7 1 508.97 532.89 92.20 o -9 7 1 157.87 181.69 69.34 o -8 7 1 688.93 744.82 91.54 o -7 7 1 1369.77 1355.99 87.39 o -6 7 1 1404.08 1512.65 93.10 o -5 7 1 3696.30 3806.14 141.58 o -4 7 1 314.28 256.27 31.59 o -3 7 1 25161.31 24891.14 674.58 o -2 7 1 37744.20 38508.18 948.28 o -1 7 1 9595.65 9651.15 322.70 o 0 7 1 17.12 1.13 32.52 o 1 7 1 13185.21 13425.42 373.03 o 2 7 1 327.30 344.60 25.54 o 3 7 1 23001.28 22975.38 631.02 o 4 7 1 2089.24 2146.31 92.79 o 5 7 1 5528.47 5255.32 245.20 o 6 7 1 11108.78 11504.96 350.99 o 7 7 1 4318.50 3942.60 157.05 o 8 7 1 324.73 348.65 79.02 o 9 7 1 33.88 48.16 65.51 o 10 7 1 53.93 25.81 78.84 o -10 8 1 462.43 456.98 92.38 o -9 8 1 91.96 106.53 70.50 o -8 8 1 364.45 292.06 64.19 o -7 8 1 3875.38 3745.62 153.77 o -6 8 1 9435.23 9811.29 348.34 o -5 8 1 3646.95 3486.22 158.21 o -4 8 1 13553.46 13228.62 375.94 o -3 8 1 358.97 334.85 30.64 o -2 8 1 14.82 -4.13 22.82 o -1 8 1 874.30 914.20 61.29 o 0 8 1 5566.41 5339.38 209.19 o 1 8 1 35004.15 35116.06 943.90 o 2 8 1 12898.65 12974.62 361.01 o 3 8 1 1180.23 1166.89 73.75 o 4 8 1 2365.82 2296.19 132.54 o 5 8 1 4464.26 4227.84 162.86 o 6 8 1 1310.59 1338.53 87.41 o 7 8 1 2441.88 2217.64 148.39 o 8 8 1 1601.71 1483.11 101.58 o 9 8 1 717.53 696.52 92.42 o 10 8 1 1230.50 1225.30 132.97 o -10 9 1 233.43 212.36 117.28 o -9 9 1 1.29 -17.17 70.27 o -8 9 1 1551.87 1806.08 110.67 o -7 9 1 3284.11 3010.98 133.90 o -6 9 1 1361.45 1368.40 85.60 o -5 9 1 7136.96 6804.01 243.46 o -4 9 1 389.89 491.47 78.43 o -3 9 1 3011.97 2836.50 104.40 o -2 9 1 18265.64 17575.68 449.68 o -1 9 1 1616.85 1858.62 89.00 o 0 9 1 1741.59 1588.23 98.24 o 1 9 1 7340.92 6878.19 205.79 o 2 9 1 3255.69 3209.38 121.92 o 3 9 1 17193.05 16995.36 480.26 o 4 9 1 1211.69 1259.24 88.92 o 5 9 1 201.01 198.64 73.31 o 6 9 1 6774.80 6792.53 231.68 o 7 9 1 3510.38 3324.18 163.48 o 8 9 1 120.91 141.09 64.11 o 9 9 1 19.40 125.65 71.84 o 10 9 1 0.31 -3.15 212.73 o -9 10 1 414.01 395.15 79.08 o -8 10 1 823.34 980.82 88.39 o -7 10 1 2179.81 2051.04 154.27 o -6 10 1 282.19 301.13 66.46 o -5 10 1 5230.45 4914.07 192.41 o -4 10 1 3920.82 4024.53 210.84 o -3 10 1 2489.10 2542.95 98.11 o -2 10 1 6146.69 5919.08 244.11 o -1 10 1 44.22 83.44 27.19 o 0 10 1 5834.14 5553.68 270.34 o 1 10 1 1607.26 1738.64 75.09 o 2 10 1 10229.66 10490.64 307.81 o 3 10 1 26.79 96.00 45.65 o 4 10 1 3418.92 3375.76 151.79 o 5 10 1 303.95 362.72 65.08 o 6 10 1 470.61 423.29 77.88 o 7 10 1 2693.12 2568.14 165.26 o 8 10 1 202.71 195.13 75.08 o 9 10 1 565.41 569.77 92.32 o -9 11 1 5.22 4.28 89.98 o -8 11 1 603.71 525.79 98.66 o -7 11 1 1190.33 1160.37 104.43 o -6 11 1 6.46 -26.80 58.52 o -5 11 1 3252.82 3367.98 199.98 o -4 11 1 3672.54 3510.39 146.58 o -3 11 1 61.54 125.45 35.36 o -2 11 1 1686.42 1621.55 78.42 o -1 11 1 4205.94 3937.44 135.33 o 0 11 1 6773.45 6554.58 260.04 o 1 11 1 625.70 752.71 63.38 o 2 11 1 710.80 799.42 110.89 o 3 11 1 5018.51 5431.56 246.86 o 4 11 1 1311.42 1262.04 97.59 o 5 11 1 12.79 96.55 67.83 o 6 11 1 1315.67 1378.17 157.13 o 7 11 1 2580.39 2545.82 167.76 o 8 11 1 355.93 124.68 106.58 o 9 11 1 237.16 147.89 96.76 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