#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216641.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_2216641_Fobs loop_ _publ_author_name 'Wang, Da-Qi' 'Wang, Qiang' 'Dou, Jian-Min' _publ_section_title ; \m-Chlorido-1:2\k^2^Cl:Cl-trichlorido-2\k^3^Cl-[tris(2-aminoethyl)amine-1\k^4^N,N',N'',N''']dimercury(II) ; _journal_coeditor_code LH2568 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3162 _journal_page_last m3163 _journal_volume 63 _journal_year 2007 _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 99.395 _cell_angle_gamma 90.000 _cell_length_a 10.4378 _cell_length_b 11.5537 _cell_length_c 13.1306 _exptl_crystal_F_000 1240.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file lh2568Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070625c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 467.11 _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 1 0 0 36047.54 29780.20 1650.82 o 2 0 0 92670.13 82776.41 4545.66 o 3 0 0 3787.13 4411.74 271.20 o 4 0 0 920.95 1141.85 107.22 o 5 0 0 175501.53 186323.88 13790.47 o 6 0 0 37662.78 43338.94 3759.88 o 7 0 0 46880.04 53391.81 3764.72 o 8 0 0 16796.71 17961.77 1320.47 o 9 0 0 140.80 121.65 202.75 o 10 0 0 4384.85 5274.44 595.01 o 11 0 0 4844.10 5846.02 649.08 o 12 0 0 6980.24 7434.82 788.77 o 1 1 0 2245.41 3434.79 170.16 o 2 1 0 44108.93 43773.19 1706.57 o 3 1 0 47166.08 39576.21 1546.31 o 4 1 0 1392.00 1257.27 114.48 o 5 1 0 39181.58 40343.07 1869.03 o 6 1 0 1962.43 2222.44 126.01 o 7 1 0 6843.15 8175.59 353.83 o 8 1 0 2694.83 2846.97 161.66 o 9 1 0 89.73 120.93 143.99 o 10 1 0 14362.72 17875.54 1122.35 o 11 1 0 3837.12 4575.01 402.57 o 12 1 0 261.64 472.32 193.71 o 0 2 0 29659.91 28716.75 2212.09 o 1 2 0 742.46 790.00 50.91 o 2 2 0 85714.31 87021.47 2916.33 o 3 2 0 4005.62 4008.99 172.60 o 4 2 0 18040.36 16359.56 654.14 o 5 2 0 4037.13 3555.58 170.59 o 6 2 0 336.56 165.27 60.74 o 7 2 0 13132.04 14421.00 704.93 o 8 2 0 533.06 707.23 91.97 o 9 2 0 4113.13 4424.80 277.74 o 10 2 0 90.72 56.57 164.53 o 11 2 0 753.24 788.11 205.24 o 12 2 0 263.99 597.39 214.19 o 1 3 0 18702.34 19050.92 710.75 o 2 3 0 104839.06 106363.58 3560.58 o 3 3 0 157840.86 158953.36 6165.92 o 4 3 0 12522.73 12310.31 495.64 o 5 3 0 36346.13 34295.35 1829.19 o 6 3 0 1365.08 1172.61 120.95 o 7 3 0 41.97 61.03 83.41 o 8 3 0 24362.27 28461.27 1096.42 o 9 3 0 306.45 680.12 175.43 o 10 3 0 13120.20 14457.70 932.07 o 11 3 0 265.92 502.06 191.56 o 0 4 0 94826.55 78794.35 5451.98 o 1 4 0 24391.67 24285.88 794.34 o 2 4 0 211.87 466.73 36.13 o 3 4 0 23720.19 24411.12 826.94 o 4 4 0 21089.16 20359.19 810.03 o 5 4 0 27527.68 25103.28 1296.61 o 6 4 0 2442.60 2099.69 162.91 o 7 4 0 10305.70 11655.07 638.29 o 8 4 0 16726.99 18437.58 1835.17 o 9 4 0 5481.09 5979.03 290.80 o 10 4 0 1430.64 1684.80 182.73 o 11 4 0 97.22 41.76 182.47 o 1 5 0 83771.84 81729.16 2632.99 o 2 5 0 27331.40 27205.22 897.62 o 3 5 0 280.01 355.78 44.82 o 4 5 0 25740.55 23923.36 937.29 o 5 5 0 1210.22 1337.51 184.69 o 6 5 0 32679.96 31269.81 3183.46 o 7 5 0 23597.11 22962.17 1326.88 o 8 5 0 903.68 852.83 111.82 o 9 5 0 9.47 -72.21 119.93 o 10 5 0 223.00 242.73 111.41 o 11 5 0 3951.64 3722.96 284.34 o 0 6 0 48245.16 48156.06 2408.39 o 1 6 0 178.06 197.33 42.26 o 2 6 0 45670.04 46429.61 1512.77 o 3 6 0 10142.46 9337.52 470.62 o 4 6 0 12149.47 11720.16 410.74 o 5 6 0 5955.62 6484.34 291.05 o 6 6 0 3484.81 3796.26 369.93 o 7 6 0 9492.08 10352.73 789.34 o 8 6 0 103.09 -9.56 94.37 o 9 6 0 13319.24 14670.14 1036.54 o 10 6 0 57.86 -9.79 107.69 o 11 6 0 3814.49 4178.77 370.03 o 1 7 0 9979.47 10295.48 360.09 o 2 7 0 4567.24 4265.59 172.79 o 3 7 0 4266.82 4232.37 170.30 o 4 7 0 503.37 441.24 83.54 o 5 7 0 1429.15 1442.25 115.78 o 6 7 0 6152.77 6202.32 517.77 o 7 7 0 730.77 716.41 152.28 o 8 7 0 777.92 869.94 141.71 o 9 7 0 6.63 -59.23 108.48 o 10 7 0 1017.86 1157.35 171.62 o 0 8 0 9.18 -53.48 54.30 o 1 8 0 19244.93 20446.49 686.08 o 2 8 0 19111.17 19778.97 667.26 o 3 8 0 13624.41 13958.56 537.88 o 4 8 0 38154.13 38547.37 2244.44 o 5 8 0 86.78 64.79 80.68 o 6 8 0 314.94 297.07 91.51 o 7 8 0 3463.23 3914.78 422.07 o 8 8 0 4353.34 4486.93 380.21 o 9 8 0 12915.78 14671.00 1316.55 o 1 9 0 21560.05 22849.18 836.70 o 2 9 0 2658.55 2740.62 157.64 o 3 9 0 403.27 228.30 134.02 o 4 9 0 5884.18 5332.46 967.32 o 5 9 0 250.51 162.85 144.91 o 6 9 0 19557.45 20960.32 1127.42 o 7 9 0 10248.94 11034.65 1082.10 o 8 9 0 409.20 555.74 209.97 o 9 9 0 782.90 1308.71 218.84 o 0 10 0 4044.00 4279.76 310.72 o 1 10 0 217.42 157.21 88.19 o 2 10 0 90.32 -0.55 85.54 o 3 10 0 282.81 250.35 156.34 o 4 10 0 309.84 483.83 167.59 o 5 10 0 3490.01 2930.53 281.86 o 6 10 0 11.33 56.02 158.44 o 7 10 0 487.58 542.34 187.47 o 8 10 0 104.27 136.64 174.09 o 1 11 0 7343.98 8154.34 353.54 o 2 11 0 47.20 45.39 152.08 o 3 11 0 466.87 421.33 182.67 o 4 11 0 2480.83 2271.74 260.89 o 5 11 0 602.09 450.63 215.94 o 6 11 0 5573.74 6343.51 456.45 o 7 11 0 896.48 1248.17 242.96 o 0 12 0 149.85 196.22 144.92 o 1 12 0 3006.30 3892.60 258.19 o 2 12 0 2056.39 2580.99 286.37 o 3 12 0 1507.76 1713.63 249.35 o 4 12 0 7631.53 7585.44 517.42 o 5 12 0 822.10 798.82 336.46 o 1 13 0 64.31 49.34 171.10 o 2 13 0 3073.30 4108.15 366.96 o 3 13 0 3046.08 3468.53 348.74 o -12 1 1 772.24 1058.54 221.71 o -11 1 1 13015.39 15174.90 975.03 o -10 1 1 19186.82 20934.59 1292.40 o -9 1 1 3656.50 4327.30 351.04 o -8 1 1 5871.70 6624.34 521.93 o -7 1 1 2474.48 2388.81 133.38 o -6 1 1 10513.80 9697.80 1998.05 o -5 1 1 86908.32 80008.12 6774.14 o -4 1 1 3959.04 3974.40 176.98 o -3 1 1 98180.40 95630.09 5248.12 o -2 1 1 4666.34 4873.61 305.77 o -1 1 1 46.41 156.38 20.66 o 0 1 1 67094.13 70434.35 4468.31 o 1 1 1 277.71 510.18 28.48 o 2 1 1 126447.41 114928.78 5641.25 o 3 1 1 107048.13 102559.41 3058.22 o 4 1 1 5380.96 4889.73 173.10 o 5 1 1 1896.01 1568.63 108.77 o 6 1 1 367.32 453.73 54.69 o 7 1 1 27430.40 32549.83 1373.68 o 8 1 1 16095.96 18229.51 882.30 o 9 1 1 4804.85 5291.82 307.35 o 10 1 1 9046.40 10949.67 740.17 o 11 1 1 145.17 141.79 175.36 o 12 1 1 960.79 1438.73 302.10 o -12 2 1 2691.26 2991.02 325.05 o -11 2 1 410.34 692.30 198.87 o -10 2 1 464.96 857.26 192.06 o -9 2 1 4533.35 4647.38 284.48 o -8 2 1 41761.50 42842.89 1998.58 o -7 2 1 14535.78 14037.89 1405.01 o -6 2 1 49464.07 44859.41 2465.93 o -5 2 1 8970.21 8130.31 526.32 o -4 2 1 52.14 160.80 78.84 o -3 2 1 39102.61 37698.18 1944.90 o -2 2 1 45394.04 45978.77 2103.25 o -1 2 1 89701.01 86089.32 3226.45 o 0 2 1 216322.84 148840.59 17229.81 o 1 2 1 1117.17 1527.94 65.98 o 2 2 1 6549.57 7278.95 480.24 o 3 2 1 2808.85 2754.90 114.04 o 4 2 1 43797.66 45801.75 2026.74 o 5 2 1 162042.02 172050.97 7234.43 o 6 2 1 2296.93 2407.77 212.23 o 7 2 1 13985.90 15682.49 1070.75 o 8 2 1 3641.92 3982.40 204.41 o 9 2 1 2821.75 3134.56 226.50 o 10 2 1 18810.00 21961.64 1365.78 o 11 2 1 381.45 382.80 321.25 o -12 3 1 1072.75 1498.75 253.26 o -11 3 1 4122.01 4857.58 419.40 o -10 3 1 3131.33 3679.03 525.39 o -9 3 1 5109.85 5123.83 319.87 o -8 3 1 57.65 -11.78 94.91 o -7 3 1 21336.88 18986.07 1563.25 o -6 3 1 16534.18 14854.59 721.10 o -5 3 1 3103.98 3069.18 189.90 o -4 3 1 66.02 29.86 64.60 o -3 3 1 77.46 143.05 43.52 o -2 3 1 53021.50 54535.56 1832.07 o -1 3 1 40974.21 40852.37 1732.30 o 0 3 1 6534.54 6285.72 492.13 o 1 3 1 34812.84 33177.30 2599.38 o 2 3 1 12228.90 11969.97 392.43 o 3 3 1 32239.27 30046.83 1416.65 o 4 3 1 8569.63 7706.17 358.89 o 5 3 1 191.11 159.76 43.71 o 6 3 1 15428.71 16411.56 644.85 o 7 3 1 10335.14 12045.42 762.76 o 8 3 1 2005.67 2266.89 227.47 o 9 3 1 627.42 582.45 130.59 o 10 3 1 4274.65 4870.35 359.37 o 11 3 1 4125.87 4309.91 397.34 o -11 4 1 4593.16 5422.09 447.66 o -10 4 1 1008.86 925.68 152.52 o -9 4 1 5029.89 4941.24 309.14 o -8 4 1 12916.00 11669.79 897.17 o -7 4 1 133.62 -99.14 85.23 o -6 4 1 27155.76 24950.38 1181.77 o -5 4 1 9.30 50.05 63.87 o -4 4 1 83660.52 84950.34 3894.41 o -3 4 1 4590.98 5314.39 256.80 o -2 4 1 63873.30 63799.77 2149.31 o -1 4 1 5792.34 5317.97 714.44 o 0 4 1 10862.97 10257.51 656.71 o 1 4 1 49228.66 47300.40 3384.88 o 2 4 1 11455.53 10900.38 465.21 o 3 4 1 63401.50 62054.86 1862.82 o 4 4 1 606.71 641.59 83.06 o 5 4 1 9745.09 9665.13 350.61 o 6 4 1 3059.55 3694.70 254.15 o 7 4 1 17668.57 20317.68 796.36 o 8 4 1 9568.60 10233.57 774.73 o 9 4 1 4228.55 4624.96 296.77 o 10 4 1 1552.02 1735.97 269.84 o 11 4 1 94.40 275.68 201.70 o -11 5 1 4131.26 4120.53 382.88 o -10 5 1 6391.17 6728.31 322.65 o -9 5 1 1768.33 1931.11 150.09 o -8 5 1 2074.93 1543.72 165.04 o -7 5 1 30.07 -45.85 91.83 o -6 5 1 4434.35 3746.73 236.14 o -5 5 1 10901.37 11192.96 566.65 o -4 5 1 902.00 961.65 80.81 o -3 5 1 29013.02 29933.86 1015.87 o -2 5 1 101.70 84.91 35.53 o -1 5 1 5506.74 5598.24 304.61 o 0 5 1 12980.89 11802.26 451.20 o 1 5 1 5.89 -36.77 42.11 o 2 5 1 72789.39 72245.24 2315.15 o 3 5 1 28327.59 27199.40 826.36 o 4 5 1 1268.07 1288.44 88.02 o 5 5 1 837.23 826.07 87.67 o 6 5 1 556.28 577.20 88.45 o 7 5 1 13010.85 15594.27 747.89 o 8 5 1 13857.70 17022.33 973.64 o 9 5 1 1749.00 2127.56 299.88 o 10 5 1 4451.69 4464.75 534.26 o 11 5 1 118.83 100.68 150.74 o -11 6 1 3218.23 3193.39 269.21 o -10 6 1 1812.76 2045.63 174.16 o -9 6 1 15753.40 15813.76 1412.78 o -8 6 1 6286.06 6084.12 670.11 o -7 6 1 1546.18 1650.36 161.51 o -6 6 1 4282.91 3988.94 247.90 o -5 6 1 7200.09 7497.37 389.71 o -4 6 1 64840.68 67078.15 2533.69 o -3 6 1 20762.13 22155.73 755.72 o -2 6 1 3647.17 3787.20 169.90 o -1 6 1 1119.31 1030.92 100.52 o 0 6 1 8820.60 8603.94 300.65 o 1 6 1 59951.20 62524.44 2006.23 o 2 6 1 19010.10 18869.30 710.49 o 3 6 1 11563.26 10912.92 372.61 o 4 6 1 21207.26 19174.15 672.56 o 5 6 1 7025.14 6640.57 300.82 o 6 6 1 10307.38 10126.19 584.45 o 7 6 1 8.92 74.42 92.06 o 8 6 1 11682.18 13180.97 646.72 o 9 6 1 7608.05 8585.34 587.79 o 10 6 1 335.57 216.41 132.86 o -10 7 1 11.99 -20.34 124.31 o -9 7 1 9276.78 10031.07 812.82 o -8 7 1 1696.27 1851.63 225.77 o -7 7 1 26262.80 25527.51 1096.83 o -6 7 1 9519.49 8802.01 459.89 o -5 7 1 3064.98 3125.03 204.67 o -4 7 1 63.70 19.65 58.03 o -3 7 1 800.96 797.40 67.85 o -2 7 1 49603.43 50888.77 1882.97 o -1 7 1 38117.36 36133.48 1183.20 o 0 7 1 12740.91 12800.35 436.94 o 1 7 1 29312.46 30179.53 986.57 o 2 7 1 142.91 190.88 71.77 o 3 7 1 9947.01 9328.90 331.33 o 4 7 1 28392.81 27156.38 1204.11 o 5 7 1 830.86 755.56 95.50 o 6 7 1 33507.30 35060.88 1991.37 o 7 7 1 3049.01 3739.48 268.18 o 8 7 1 66.08 123.86 107.13 o 9 7 1 3678.68 4163.09 470.48 o 10 7 1 6.68 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966.66 179.91 o 4 9 1 6393.91 6122.65 588.93 o 5 9 1 301.97 -0.68 153.75 o 6 9 1 4129.08 4284.19 352.50 o 7 9 1 4.46 32.83 261.89 o 8 9 1 82.50 169.76 174.32 o 9 9 1 716.45 456.73 203.33 o -8 10 1 97.84 289.05 178.88 o -7 10 1 190.97 323.23 164.16 o -6 10 1 4079.38 4404.29 347.37 o -5 10 1 4889.55 4930.18 362.61 o -4 10 1 26069.19 23547.43 3680.35 o -3 10 1 961.14 734.19 169.63 o -2 10 1 5820.56 5943.86 306.04 o -1 10 1 82.00 61.78 78.97 o 0 10 1 3491.62 3843.75 217.42 o 1 10 1 29543.30 32711.93 1379.13 o 2 10 1 2351.59 2548.70 234.94 o 3 10 1 14637.57 16354.98 1002.80 o 4 10 1 8746.08 9888.22 609.83 o 5 10 1 1.00 -109.26 164.37 o 6 10 1 7156.09 8222.32 538.92 o 7 10 1 2510.54 3119.60 309.43 o 8 10 1 4652.68 5726.85 431.97 o -7 11 1 3333.12 3782.70 328.42 o -6 11 1 4143.26 4565.22 360.03 o -5 11 1 3078.00 2472.48 422.16 o -4 11 1 677.36 496.97 170.77 o -3 11 1 2892.91 2832.15 316.88 o -2 11 1 8200.70 8993.89 561.25 o -1 11 1 6570.19 7553.19 376.71 o 0 11 1 24.82 51.65 90.89 o 1 11 1 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