#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/94/2209424.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_2209424_Fobs loop_ _publ_author_name 'Rademeyer, Melanie' 'Billing, David G.' 'Lemmerer, A.' _publ_section_title ; catena-Poly[(2-phenylethyl)ammonium [dichloromercurate(II)-\m~3~-chloro]] ; _journal_coeditor_code BT2121 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1716 _journal_page_last m1718 _journal_volume 62 _journal_year 2006 _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 96.184 _cell_angle_gamma 90.000 _cell_length_a 5.9927 _cell_length_b 7.8267 _cell_length_c 25.9712 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file bt2121Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 5aM1_a in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 427.10 _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 182414.86 119803.22 742.52 o 4 0 0 31647.74 28983.78 1350.37 o 6 0 0 5769.98 5197.41 341.87 o 1 1 0 7684.14 7695.98 104.16 o 2 1 0 146.95 237.39 21.30 o 3 1 0 6442.43 6255.92 106.06 o 4 1 0 7.07 52.37 26.52 o 5 1 0 1747.47 1714.03 81.68 o 6 1 0 0.74 59.37 42.37 o 7 1 0 310.63 225.62 80.49 o 0 2 0 64736.98 62519.31 6742.91 o 1 2 0 451.46 846.92 29.71 o 2 2 0 37707.82 36375.62 1209.25 o 3 2 0 14.38 22.28 28.01 o 4 2 0 8991.04 9030.14 164.00 o 5 2 0 43.47 -26.10 46.71 o 6 2 0 768.45 759.48 92.26 o 7 2 0 11.68 -78.55 137.64 o 1 3 0 253.06 644.96 82.22 o 2 3 0 21.72 161.55 31.76 o 3 3 0 3523.18 3628.93 139.67 o 4 3 0 340.22 696.82 161.08 o 5 3 0 2911.12 2518.72 91.15 o 6 3 0 140.57 290.33 67.05 o 7 3 0 522.66 620.67 117.18 o 0 4 0 74123.77 74815.02 7396.51 o 1 4 0 412.29 465.79 36.68 o 2 4 0 49678.06 49866.47 2388.30 o 3 4 0 602.35 770.92 45.96 o 4 4 0 13749.65 13633.19 803.88 o 5 4 0 80.12 134.40 50.79 o 6 4 0 1797.42 1622.69 104.53 o 7 4 0 12.68 -17.86 99.70 o 1 5 0 348.64 443.39 32.29 o 2 5 0 228.66 380.52 44.31 o 3 5 0 1410.82 1421.81 57.39 o 4 5 0 151.31 307.85 45.12 o 5 5 0 629.75 769.34 85.06 o 6 5 0 52.95 37.55 75.29 o 0 6 0 28017.73 28796.46 2361.10 o 1 6 0 2280.60 1945.44 88.38 o 2 6 0 18468.29 19058.32 465.61 o 3 6 0 408.79 412.30 48.79 o 4 6 0 5294.18 5327.39 266.10 o 5 6 0 90.51 164.00 55.64 o 6 6 0 805.04 744.75 124.99 o 1 7 0 369.68 629.54 58.42 o 2 7 0 413.34 1077.37 120.50 o 3 7 0 1766.95 1926.53 145.21 o 4 7 0 417.38 824.89 64.97 o 5 7 0 1285.76 1383.70 212.79 o 0 8 0 8476.85 8294.83 164.50 o 1 8 0 556.69 562.58 71.88 o 2 8 0 5359.59 5559.31 180.52 o 3 8 0 225.41 312.96 77.43 o 4 8 0 1456.98 1271.50 131.69 o 1 9 0 107.19 100.24 62.52 o 2 9 0 85.67 158.48 63.38 o 3 9 0 438.65 560.23 113.83 o 0 10 0 6226.31 6007.83 200.88 o 1 10 0 2918.47 1976.01 111.64 o 2 10 0 4517.79 4247.52 187.49 o -7 0 1 361.92 475.19 84.53 o -5 0 1 830.85 812.21 69.44 o -3 0 1 83.91 186.42 29.03 o -1 0 1 775.46 932.98 34.22 o 3 0 1 12145.32 12009.14 107.67 o 5 0 1 5470.03 5197.58 238.45 o 7 0 1 1075.53 1276.12 198.65 o -7 1 1 3.72 18.66 60.72 o -6 1 1 2567.71 2580.04 105.88 o -5 1 1 4.17 -32.35 32.35 o -4 1 1 16025.10 15090.31 114.48 o -3 1 1 423.30 493.39 23.48 o -2 1 1 42363.78 37634.51 721.58 o -1 1 1 3499.33 4124.76 84.82 o 0 1 1 68722.09 54305.96 650.63 o 1 1 1 1536.88 2241.68 60.26 o 2 1 1 47179.97 43088.25 368.45 o 3 1 1 140.66 211.18 20.67 o 4 1 1 9404.12 9681.76 699.21 o 5 1 1 38.29 72.16 39.74 o 6 1 1 761.40 744.96 53.09 o 7 1 1 0.18 -34.73 74.57 o -7 2 1 127.94 232.84 80.35 o -6 2 1 2.04 66.99 66.96 o -5 2 1 414.14 393.23 57.49 o -4 2 1 82.77 175.19 32.89 o -3 2 1 400.82 396.57 36.58 o -2 2 1 64.53 148.99 30.56 o -1 2 1 3227.11 3972.99 169.26 o 0 2 1 8420.48 9727.35 137.24 o 1 2 1 691.74 1011.26 48.73 o 2 2 1 639.45 684.17 56.22 o 3 2 1 2465.44 2357.62 71.84 o 4 2 1 79.83 96.62 30.98 o 5 2 1 920.48 861.29 70.23 o 6 2 1 144.25 185.28 64.66 o 7 2 1 80.38 12.60 79.55 o -7 3 1 15.81 22.54 81.65 o -6 3 1 4857.94 4235.75 117.44 o -5 3 1 99.87 143.79 41.61 o -4 3 1 24048.90 23605.91 1452.57 o -3 3 1 325.90 388.34 34.90 o -2 3 1 68610.90 65921.07 4078.16 o -1 3 1 802.96 861.11 36.04 o 0 3 1 101396.35 95008.76 6149.34 o 1 3 1 287.27 467.68 30.58 o 2 3 1 59605.49 56337.95 1995.23 o 3 3 1 236.55 333.04 74.46 o 4 3 1 13411.36 12205.92 141.49 o 5 3 1 36.81 177.82 50.76 o 6 3 1 1429.93 1280.79 99.81 o 7 3 1 0.33 53.28 107.14 o -7 4 1 238.85 279.75 115.32 o -6 4 1 33.75 180.53 66.69 o -5 4 1 590.34 709.95 55.04 o -4 4 1 12.10 259.49 41.44 o -3 4 1 308.97 377.41 39.47 o -2 4 1 197.34 325.28 52.36 o -1 4 1 2350.41 2568.71 76.00 o 0 4 1 137.21 291.84 63.25 o 1 4 1 8889.57 9188.22 254.13 o 2 4 1 496.44 733.36 51.55 o 3 4 1 7436.31 7504.75 361.68 o 4 4 1 662.68 887.69 81.87 o 5 4 1 3714.39 3398.45 231.79 o 6 4 1 178.24 247.45 74.84 o 7 4 1 777.69 882.39 130.20 o -6 5 1 537.24 392.81 81.47 o -5 5 1 17.55 10.62 48.01 o -4 5 1 4267.07 4591.50 209.79 o -3 5 1 41.81 47.41 32.14 o -2 5 1 17070.45 17339.25 915.70 o -1 5 1 268.58 399.22 28.69 o 0 5 1 18217.48 19807.09 646.90 o 1 5 1 74.20 167.59 25.23 o 2 5 1 8034.55 8814.01 373.06 o 3 5 1 21.25 81.62 32.57 o 4 5 1 2067.60 2115.01 148.84 o 5 5 1 23.46 47.53 49.19 o 6 5 1 101.64 77.38 93.00 o -6 6 1 70.56 81.84 101.18 o -5 6 1 369.77 559.78 62.03 o -4 6 1 9.05 235.64 49.52 o -3 6 1 158.97 158.10 46.36 o -2 6 1 143.01 380.63 35.51 o -1 6 1 449.25 630.06 49.40 o 0 6 1 419.63 835.51 75.92 o 1 6 1 3090.57 3194.40 101.80 o 2 6 1 855.58 1015.51 78.26 o 3 6 1 3716.59 3744.37 179.33 o 4 6 1 848.77 874.38 61.79 o 5 6 1 1700.26 1728.21 95.15 o 6 6 1 315.14 321.41 107.14 o -5 7 1 443.46 436.86 74.80 o -4 7 1 7729.84 7681.86 295.85 o -3 7 1 1344.87 1295.36 66.76 o -2 7 1 18549.13 19734.06 208.68 o -1 7 1 2226.44 2075.95 153.19 o 0 7 1 24000.86 23837.97 623.92 o 1 7 1 2530.52 2350.83 117.91 o 2 7 1 14701.46 15407.05 145.22 o 3 7 1 1250.84 1326.90 83.77 o 4 7 1 3547.15 3918.10 116.31 o 5 7 1 303.45 505.83 92.63 o -5 8 1 251.92 360.48 112.72 o -4 8 1 11.49 98.95 97.46 o -3 8 1 81.95 103.64 73.29 o -2 8 1 1.13 142.98 57.45 o -1 8 1 123.86 194.06 52.47 o 0 8 1 28.09 156.35 50.02 o 1 8 1 1209.19 1237.66 79.79 o 2 8 1 181.27 291.29 58.12 o 3 8 1 1814.43 1783.54 132.06 o 4 8 1 146.27 191.95 97.46 o -3 9 1 197.63 147.31 102.67 o -2 9 1 3997.51 4001.85 126.40 o -1 9 1 470.34 358.30 65.11 o 0 9 1 4868.26 4610.68 105.84 o 1 9 1 423.14 345.32 65.06 o 2 9 1 2589.08 2681.95 104.55 o 3 9 1 162.32 70.68 95.98 o -2 10 1 32.17 170.38 107.14 o -1 10 1 177.46 392.24 104.16 o 0 10 1 373.48 520.49 83.91 o 1 10 1 1243.08 1293.84 105.83 o -6 0 2 9137.32 8233.69 567.30 o -4 0 2 53430.05 48442.17 2215.27 o -2 0 2 140997.81 97014.38 627.94 o 0 0 2 84341.06 46629.70 775.25 o 2 0 2 46701.80 43039.88 318.43 o 4 0 2 8465.48 7865.66 576.60 o 6 0 2 322.07 296.49 64.02 o -7 1 2 88.55 52.94 63.86 o -6 1 2 4.45 113.15 42.16 o -5 1 2 324.12 396.36 37.66 o -4 1 2 3.96 90.01 27.36 o -3 1 2 587.80 656.05 34.32 o -2 1 2 48.03 50.16 19.30 o -1 1 2 22087.81 19916.98 199.39 o 0 1 2 3.54 58.60 16.22 o 2 1 2 30.20 65.73 34.26 o 3 1 2 10289.78 10142.54 188.35 o 4 1 2 6.75 14.97 25.62 o 5 1 2 3082.54 2888.18 77.64 o 6 1 2 1.29 8.33 47.46 o 7 1 2 361.80 497.89 82.18 o -7 2 2 15.81 54.17 77.30 o -6 2 2 2080.80 2187.50 304.67 o -5 2 2 6.58 -2.60 49.87 o -4 2 2 12684.67 12299.28 313.34 o -3 2 2 8.87 -18.61 28.84 o -2 2 2 41512.93 41251.99 1859.72 o -1 2 2 588.91 588.28 69.94 o 0 2 2 57255.02 57011.09 1491.63 o 1 2 2 13.27 166.33 25.08 o 2 2 2 17885.16 17788.88 622.07 o 3 2 2 33.96 81.40 23.55 o 4 2 2 1938.71 1850.55 70.88 o 5 2 2 2.16 6.41 50.10 o 6 2 2 103.34 116.65 61.33 o 7 2 2 0.09 -21.58 76.69 o -7 3 2 109.75 25.71 79.36 o -6 3 2 5.22 164.03 65.05 o -5 3 2 15.15 -13.60 52.90 o -4 3 2 10.80 135.78 44.59 o -3 3 2 671.35 744.18 38.61 o -2 3 2 25.55 82.22 40.38 o -1 3 2 7616.07 8312.40 548.27 o 0 3 2 5180.69 5275.53 107.55 o 1 3 2 31756.03 33962.16 1301.68 o 2 3 2 5651.82 5488.07 252.77 o 3 3 2 21757.76 20925.46 637.01 o 4 3 2 1402.74 1247.42 69.52 o 5 3 2 5641.71 5086.45 112.89 o 6 3 2 451.36 310.59 122.02 o 7 3 2 1134.96 1319.12 141.36 o -7 4 2 6.97 78.12 107.14 o -6 4 2 3942.88 3195.95 129.83 o -5 4 2 97.09 98.26 45.55 o -4 4 2 17810.52 17591.29 1162.67 o -3 4 2 713.42 830.49 43.71 o -2 4 2 42064.09 44010.46 2558.73 o -1 4 2 4246.05 4659.50 117.35 o 0 4 2 53588.38 55270.18 2526.40 o 1 4 2 2247.10 2391.04 145.21 o 2 4 2 21576.49 22686.66 921.17 o 3 4 2 398.41 708.86 92.09 o 4 4 2 3030.87 2756.43 88.29 o 5 4 2 183.21 279.25 48.00 o 6 4 2 180.13 127.97 86.30 o 7 4 2 45.11 174.10 117.55 o -6 5 2 14.91 24.29 71.63 o -5 5 2 299.49 315.38 52.93 o -4 5 2 5.32 112.82 42.19 o -3 5 2 14.91 -12.53 36.14 o -2 5 2 276.81 413.63 33.42 o -1 5 2 1257.43 1327.63 92.15 o 0 5 2 1293.22 1374.89 51.88 o 1 5 2 4536.22 4820.94 216.34 o 2 5 2 867.80 1001.41 63.54 o 3 5 2 3563.69 3758.76 156.89 o 4 5 2 448.52 514.31 49.68 o 5 5 2 1041.35 1147.40 102.97 o 6 5 2 123.40 139.13 93.00 o -6 6 2 1511.17 1431.10 179.68 o -5 6 2 150.39 102.36 55.93 o -4 6 2 8061.20 7878.53 342.90 o -3 6 2 1023.80 842.94 59.35 o -2 6 2 21737.79 22462.79 875.56 o -1 6 2 940.67 897.78 68.84 o 0 6 2 22911.93 23487.86 718.85 o 1 6 2 350.60 518.59 47.03 o 2 6 2 9341.23 9542.72 333.45 o 3 6 2 158.30 314.19 39.73 o 4 6 2 2008.33 2106.33 118.53 o 5 6 2 4.77 90.02 61.49 o 6 6 2 113.55 158.61 77.60 o -5 7 2 25.76 11.71 59.22 o -4 7 2 89.42 258.71 58.22 o -3 7 2 294.44 410.05 69.48 o -2 7 2 1315.93 1767.36 76.74 o -1 7 2 5049.61 5188.04 91.03 o 0 7 2 3579.94 3563.39 145.41 o 1 7 2 11422.46 11466.12 312.61 o 2 7 2 3365.44 3484.07 119.49 o 3 7 2 8360.49 8063.01 135.13 o 4 7 2 1858.91 1749.14 86.63 o 5 7 2 3490.72 3136.61 330.34 o -5 8 2 36.34 65.47 73.65 o -4 8 2 2293.24 2231.71 157.20 o -3 8 2 263.97 183.97 76.85 o -2 8 2 6039.37 5870.64 168.68 o -1 8 2 686.31 717.21 62.79 o 0 8 2 6011.61 5951.38 163.79 o 1 8 2 486.08 561.43 72.38 o 2 8 2 2446.52 2344.25 87.91 o 3 8 2 125.56 303.67 80.88 o 4 8 2 352.74 439.71 113.09 o -3 9 2 22.63 -0.35 88.03 o -2 9 2 137.77 104.54 83.36 o -1 9 2 678.15 675.58 77.10 o 0 9 2 538.17 452.98 70.12 o 1 9 2 1848.92 2070.51 87.46 o 2 9 2 753.81 647.23 76.88 o 3 9 2 1898.62 1897.95 148.80 o -1 10 2 1862.73 1414.61 106.14 o 0 10 2 4967.10 4679.77 134.15 o 1 10 2 1455.46 1259.13 108.66 o -7 0 3 0.51 62.29 75.14 o -5 0 3 589.58 656.36 60.55 o -3 0 3 5992.73 5517.03 106.39 o 1 0 3 52850.86 45198.98 318.43 o 3 0 3 35507.35 33947.31 247.75 o 5 0 3 9380.07 8461.46 380.19 o 7 0 3 1316.26 1418.61 178.93 o -7 1 3 6.36 -9.10 62.29 o -6 1 3 3680.80 3507.80 276.42 o -5 1 3 6.01 -26.90 32.39 o -4 1 3 15689.69 14984.07 180.20 o -3 1 3 132.12 188.72 20.83 o -2 1 3 45331.63 41881.36 488.71 o -1 1 3 1721.84 2069.52 45.42 o 0 1 3 46820.36 42041.43 347.45 o 1 1 3 1388.20 1891.26 49.85 o 2 1 3 13014.55 12771.51 344.22 o 3 1 3 778.58 966.28 59.39 o 4 1 3 702.75 682.68 51.03 o 5 1 3 99.19 127.04 51.87 o 6 1 3 57.08 28.37 47.18 o 7 1 3 61.65 50.47 130.20 o -7 2 3 133.77 -2.21 95.23 o -6 2 3 2.29 127.51 61.21 o -5 2 3 268.83 224.17 46.99 o -4 2 3 250.72 369.24 27.50 o -3 2 3 99.65 143.19 29.01 o -2 2 3 462.84 513.84 29.41 o -1 2 3 5120.86 5626.84 393.21 o 0 2 3 739.65 992.65 57.03 o 1 2 3 9621.33 9534.44 328.11 o 2 2 3 180.07 163.38 22.88 o 3 2 3 5804.26 5812.52 188.36 o 4 2 3 314.82 319.31 35.30 o 5 2 3 1478.53 1369.67 89.28 o 6 2 3 17.72 34.34 61.27 o 7 2 3 70.36 119.04 99.70 o -7 3 3 1.19 58.65 76.32 o -6 3 3 5090.46 4610.17 231.76 o -5 3 3 18.28 -51.01 51.01 o -4 3 3 21384.96 20902.95 1539.55 o -3 3 3 66.11 116.70 26.74 o -2 3 3 47208.13 47684.17 2026.41 o -1 3 3 17.05 1256.80 986.55 o 0 3 3 43344.88 46694.71 1449.95 o 1 3 3 199.62 1919.87 171.41 o 2 3 3 12420.44 12980.66 498.04 o 4 3 3 777.19 765.65 61.53 o 5 3 3 10.41 190.84 54.96 o 6 3 3 62.88 101.43 63.20 o 7 3 3 13.49 163.68 102.67 o -7 4 3 2.80 -61.01 96.72 o -6 4 3 63.89 134.19 90.40 o -5 4 3 205.72 159.28 48.01 o -4 4 3 203.32 558.67 144.48 o -3 4 3 3887.91 3803.86 275.27 o -2 4 3 415.63 559.68 64.65 o -1 4 3 11802.38 12990.69 439.89 o 0 4 3 2141.29 2219.44 60.89 o 1 4 3 24280.63 25268.66 960.13 o 2 4 3 3383.64 3404.55 131.12 o 3 4 3 17899.77 17264.64 620.25 o 4 4 3 1265.25 1226.30 80.44 o 5 4 3 4602.41 4210.85 406.97 o 6 4 3 408.96 361.59 100.44 o 7 4 3 531.81 518.57 124.25 o -6 5 3 830.54 882.22 91.38 o -5 5 3 96.62 25.26 49.43 o -4 5 3 4186.73 4185.05 124.51 o -3 5 3 113.90 111.58 38.62 o -2 5 3 8076.17 8673.78 450.28 o -1 5 3 442.33 605.19 35.06 o 0 5 3 10742.26 11834.37 428.69 o 1 5 3 874.19 1121.71 70.61 o 2 5 3 4012.91 4352.87 154.41 o 3 5 3 94.60 265.37 36.46 o 4 5 3 133.41 189.29 48.65 o 5 5 3 81.56 232.65 59.17 o 6 5 3 26.33 84.82 98.95 o -6 6 3 66.42 -6.70 95.23 o -5 6 3 39.20 28.92 51.93 o -4 6 3 381.32 631.06 56.61 o -3 6 3 1308.45 1250.34 84.78 o -2 6 3 725.13 813.52 62.91 o -1 6 3 6527.12 6532.44 144.41 o 0 6 3 2273.00 2176.55 66.16 o 1 6 3 12480.26 13278.11 347.44 o 2 6 3 3425.31 3046.33 137.68 o 3 6 3 8686.01 8910.78 293.53 o 4 6 3 1374.94 1134.70 85.73 o 5 6 3 2738.25 2710.47 111.60 o 6 6 3 323.07 300.62 82.02 o -5 7 3 323.34 331.90 67.68 o -4 7 3 6112.70 5806.47 195.47 o -3 7 3 1053.21 1069.08 68.96 o -2 7 3 13124.13 13849.05 332.04 o -1 7 3 1839.24 2199.30 126.61 o 0 7 3 11492.96 12035.84 271.80 o 1 7 3 1438.13 2135.90 76.19 o 2 7 3 3345.68 3886.29 89.34 o 3 7 3 507.50 1069.57 93.55 o 4 7 3 313.82 380.23 62.39 o 5 7 3 60.29 290.76 77.78 o -5 8 3 1.85 -35.60 70.47 o -4 8 3 29.52 147.26 60.64 o -3 8 3 296.94 381.31 82.15 o -2 8 3 392.32 554.55 62.52 o -1 8 3 2320.20 2279.59 79.34 o 0 8 3 759.15 807.22 61.81 o 1 8 3 4900.29 5054.25 140.72 o 2 8 3 694.11 815.56 71.34 o 3 8 3 3238.43 2997.88 129.78 o 4 8 3 517.23 515.59 119.78 o -3 9 3 238.20 205.40 96.62 o -2 9 3 3153.90 3236.60 228.54 o -1 9 3 261.37 262.12 62.35 o 0 9 3 3343.51 3188.41 98.91 o 1 9 3 215.77 347.68 67.96 o 2 9 3 1267.79 1257.41 85.39 o 3 9 3 87.23 281.23 111.60 o -1 10 3 2789.66 2662.55 116.27 o 0 10 3 2266.54 1819.70 108.31 o 1 10 3 4271.54 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