#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204902.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_2204902_Fobs loop_ _publ_author_name 'Chen, Jin-Xiang' 'Zhang, Wen-Hua' 'Ren, Zhi-Gang' 'Zhang, Yong' 'Lang, Jian-Ping' _publ_section_title ; Bis[4-(trimethylammonio)phenyl] disulfide tetraiodomercurate(II) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m60 _journal_page_last m62 _journal_volume 61 _journal_year 2005 _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 95.332 _cell_angle_gamma 90.000 _cell_length_a 10.4974 _cell_length_b 20.3856 _cell_length_c 13.2263 _exptl_crystal_F_000 1888.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file is6020Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _L040427a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 561.68 _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 4 0 0 4284.49 4542.78 189.05 o 6 0 0 15065.00 15623.24 542.17 o 8 0 0 1228.06 1387.25 158.21 o 10 0 0 794.88 931.15 189.98 o 12 0 0 793.51 853.25 249.43 o 2 1 0 7109.81 6701.41 260.45 o 3 1 0 4692.67 4935.84 160.67 o 4 1 0 688.93 610.46 87.50 o 5 1 0 9706.40 9875.09 492.16 o 6 1 0 50324.30 53116.04 1887.49 o 7 1 0 942.10 1030.53 100.62 o 8 1 0 2235.33 2670.77 139.24 o 9 1 0 1673.16 1762.83 133.95 o 10 1 0 12759.20 14917.89 511.89 o 11 1 0 12438.23 16166.27 757.68 o 12 1 0 7392.88 9499.92 608.50 o 13 1 0 3064.85 3792.54 361.26 o 2 2 0 46686.16 43845.93 849.48 o 3 2 0 13375.45 12027.91 201.64 o 4 2 0 44121.40 43282.01 1083.51 o 5 2 0 22176.74 22541.43 1147.91 o 6 2 0 32679.28 34732.06 1064.08 o 7 2 0 5735.94 5990.75 306.36 o 8 2 0 3084.43 3110.96 138.02 o 9 2 0 1056.16 1046.00 122.45 o 10 2 0 331.36 325.40 83.18 o 11 2 0 866.71 1250.43 186.38 o 12 2 0 1048.00 1241.05 163.55 o 13 2 0 18.76 195.56 81.18 o 2 3 0 17814.39 16936.71 315.35 o 3 3 0 58687.57 55498.29 496.57 o 4 3 0 7125.33 6855.14 245.19 o 5 3 0 27616.72 26456.88 1031.51 o 6 3 0 7254.91 7273.28 298.76 o 7 3 0 22599.53 22724.63 858.49 o 8 3 0 15206.15 17198.04 578.57 o 9 3 0 10272.58 12077.66 610.71 o 10 3 0 1468.89 1747.37 177.63 o 11 3 0 10343.43 13150.05 687.97 o 12 3 0 952.05 1050.26 184.31 o 13 3 0 172.56 192.98 89.61 o 0 4 0 177441.81 190061.13 2676.98 o 1 4 0 9176.21 10015.79 133.45 o 2 4 0 222646.50 192628.03 4042.15 o 3 4 0 15308.86 13185.95 231.06 o 4 4 0 46900.32 45385.01 1128.23 o 5 4 0 18258.95 18123.87 513.38 o 6 4 0 47003.91 51846.55 1459.99 o 7 4 0 1648.67 1612.15 138.96 o 8 4 0 2798.28 3141.87 148.70 o 9 4 0 746.02 620.00 97.93 o 10 4 0 19261.08 24132.11 710.67 o 11 4 0 122.91 14.75 105.57 o 12 4 0 381.19 424.15 115.58 o 13 4 0 644.38 651.09 162.09 o 1 5 0 33740.94 36112.02 453.64 o 2 5 0 51941.44 50372.16 2640.30 o 3 5 0 22287.81 19586.81 271.31 o 4 5 0 57573.39 54642.99 935.15 o 5 5 0 4618.63 4644.68 145.71 o 6 5 0 1447.58 1489.70 100.21 o 7 5 0 23269.72 25516.64 959.81 o 8 5 0 5175.24 5517.55 256.71 o 9 5 0 20526.69 24121.24 985.17 o 10 5 0 6336.92 7274.65 373.28 o 11 5 0 1049.87 1227.99 137.40 o 12 5 0 6170.66 7773.10 511.90 o 13 5 0 835.92 871.05 235.67 o 0 6 0 81694.48 95201.89 1130.02 o 1 6 0 128441.26 134931.70 1612.10 o 2 6 0 18552.56 19092.79 283.57 o 3 6 0 102310.31 99451.75 916.34 o 4 6 0 31520.08 29836.78 622.51 o 5 6 0 5092.84 4945.29 164.46 o 6 6 0 4538.76 5072.85 228.84 o 7 6 0 12088.61 13241.46 352.90 o 8 6 0 6003.38 6447.57 274.21 o 9 6 0 2155.99 2297.28 160.35 o 10 6 0 2470.31 2849.93 208.20 o 11 6 0 150.66 199.75 95.62 o 12 6 0 3178.33 4085.89 314.20 o 13 6 0 9.39 258.05 85.66 o 1 7 0 1951.57 1966.58 82.37 o 2 7 0 10329.63 10205.64 162.55 o 3 7 0 69608.59 71467.66 725.80 o 4 7 0 39002.43 35865.20 867.31 o 5 7 0 6740.72 6245.04 228.38 o 6 7 0 1526.46 1682.62 107.38 o 7 7 0 1007.65 926.23 88.42 o 8 7 0 2968.44 2934.90 182.74 o 9 7 0 11620.48 12343.23 499.28 o 10 7 0 1030.10 1265.84 184.32 o 11 7 0 11067.80 12483.37 1008.59 o 12 7 0 52.64 135.13 80.74 o 13 7 0 7272.79 8296.99 459.62 o 0 8 0 315485.09 341293.13 4230.96 o 1 8 0 23314.80 25886.70 370.76 o 2 8 0 90986.32 89981.12 1441.17 o 3 8 0 5257.70 5811.94 149.09 o 4 8 0 17702.71 17529.35 320.22 o 5 8 0 327.97 382.46 50.36 o 6 8 0 760.51 867.61 77.48 o 7 8 0 22380.63 24075.16 800.43 o 8 8 0 475.36 508.36 68.50 o 9 8 0 3043.83 3031.71 174.21 o 10 8 0 3467.38 3491.17 258.83 o 11 8 0 112.29 39.58 96.30 o 12 8 0 969.68 1233.76 147.68 o 1 9 0 73137.05 78960.49 889.61 o 2 9 0 6749.42 6826.50 70.60 o 3 9 0 25.03 84.58 35.97 o 4 9 0 372.70 363.02 111.69 o 5 9 0 11672.94 10422.22 237.28 o 6 9 0 6576.55 6820.01 178.47 o 7 9 0 96.52 187.75 38.93 o 8 9 0 1259.66 1260.66 106.83 o 9 9 0 54.43 162.61 57.69 o 10 9 0 9040.95 9061.07 446.15 o 11 9 0 2834.61 2792.78 319.25 o 12 9 0 5611.09 5764.70 545.56 o 0 10 0 660.80 800.42 123.90 o 1 10 0 69067.30 74263.03 642.83 o 2 10 0 1507.72 1297.83 84.26 o 3 10 0 32986.86 32313.19 554.28 o 4 10 0 9384.41 8976.44 303.40 o 5 10 0 20510.25 20547.71 472.60 o 6 10 0 34038.36 36456.14 1126.44 o 7 10 0 11064.02 10955.66 343.89 o 8 10 0 214.76 222.98 57.34 o 9 10 0 3286.47 3250.06 181.04 o 10 10 0 1211.25 1338.32 155.72 o 11 10 0 241.89 212.23 94.06 o 12 10 0 1.40 32.15 84.77 o 1 11 0 10166.85 10773.85 267.23 o 2 11 0 10263.47 11205.71 254.77 o 3 11 0 9501.68 9100.27 182.16 o 4 11 0 4498.89 4132.84 130.94 o 5 11 0 1516.08 1552.62 92.02 o 6 11 0 8521.39 8141.62 227.22 o 7 11 0 29961.83 31044.32 1048.82 o 8 11 0 2693.30 2527.95 182.83 o 9 11 0 6273.74 6003.73 318.35 o 10 11 0 316.72 372.53 76.99 o 11 11 0 6820.04 6515.91 584.96 o 12 11 0 50.85 120.96 47.85 o 0 12 0 388.56 593.58 95.40 o 1 12 0 2283.12 2288.36 78.26 o 2 12 0 49130.43 51865.13 852.41 o 3 12 0 791.26 874.03 51.40 o 4 12 0 72608.63 79988.51 1867.84 o 5 12 0 29054.86 28141.78 894.19 o 6 12 0 982.39 1014.23 78.78 o 7 12 0 336.62 300.46 68.96 o 8 12 0 544.13 582.92 87.24 o 9 12 0 827.87 674.02 94.42 o 10 12 0 519.06 674.33 156.38 o 11 12 0 0.07 110.12 56.98 o 12 12 0 549.10 520.50 152.76 o 1 13 0 11371.80 11886.94 249.36 o 2 13 0 2210.87 2591.34 795.71 o 3 13 0 3027.47 3117.41 139.88 o 4 13 0 100.12 159.30 39.87 o 5 13 0 10146.91 9441.76 440.35 o 6 13 0 3443.12 3649.86 167.05 o 7 13 0 525.20 481.09 60.94 o 8 13 0 13155.13 12477.03 436.60 o 9 13 0 7483.38 7176.42 357.75 o 10 13 0 5083.10 4615.41 335.31 o 11 13 0 2029.79 1818.86 164.99 o 0 14 0 25165.88 26779.21 992.71 o 1 14 0 1011.54 1186.82 78.99 o 2 14 0 9792.74 10090.00 277.91 o 3 14 0 72800.67 77578.49 1698.65 o 4 14 0 183.54 216.86 32.73 o 5 14 0 531.07 576.67 59.91 o 6 14 0 19.01 77.71 31.68 o 7 14 0 766.55 626.45 65.13 o 8 14 0 2456.38 2185.42 133.71 o 9 14 0 1025.81 1052.22 114.09 o 10 14 0 3525.16 3213.60 218.92 o 11 14 0 134.37 93.27 61.87 o 1 15 0 1528.23 1498.41 60.13 o 2 15 0 2156.08 2397.54 96.89 o 3 15 0 30372.54 31944.40 721.49 o 4 15 0 1445.88 1493.88 122.10 o 5 15 0 559.58 410.81 95.03 o 6 15 0 665.07 597.18 66.45 o 7 15 0 841.57 878.37 95.68 o 8 15 0 1439.32 1185.12 89.49 o 9 15 0 9674.64 8084.39 949.27 o 10 15 0 7.28 54.99 101.03 o 11 15 0 353.10 320.32 134.90 o 0 16 0 19601.94 20637.51 869.02 o 1 16 0 435.67 527.94 40.17 o 2 16 0 34684.63 38146.93 983.78 o 3 16 0 12016.53 11615.79 411.66 o 4 16 0 1527.33 1650.90 114.92 o 5 16 0 7783.35 7506.03 314.10 o 6 16 0 1667.87 1580.35 99.19 o 7 16 0 295.92 216.53 50.40 o 8 16 0 315.00 168.84 66.98 o 9 16 0 991.81 938.13 128.95 o 10 16 0 371.79 332.62 110.71 o 1 17 0 7020.02 6640.40 426.25 o 2 17 0 9172.91 10030.11 358.48 o 3 17 0 25.97 81.26 65.86 o 4 17 0 2433.43 2663.69 168.45 o 5 17 0 1.31 52.01 63.23 o 6 17 0 121.00 96.25 52.13 o 7 17 0 2083.50 1848.19 133.67 o 8 17 0 8609.41 8478.66 697.76 o 9 17 0 1793.98 1752.43 184.43 o 10 17 0 1087.82 911.86 215.82 o 0 18 0 8016.58 10433.80 1029.20 o 1 18 0 22418.50 22402.45 1444.16 o 2 18 0 8787.40 8554.63 351.38 o 3 18 0 3432.51 3446.60 171.64 o 4 18 0 8820.51 8650.81 284.82 o 5 18 0 2002.84 2189.62 143.34 o 6 18 0 1630.41 1635.93 177.23 o 7 18 0 2180.32 1768.75 200.88 o 8 18 0 466.96 381.15 173.44 o 9 18 0 662.25 387.74 110.54 o 1 19 0 1588.34 1674.56 249.30 o 2 19 0 954.52 817.17 85.18 o 3 19 0 2519.53 2175.46 137.39 o 4 19 0 57.91 158.89 63.29 o 5 19 0 472.66 498.31 90.65 o 6 19 0 41.46 124.45 57.66 o 7 19 0 14126.45 13700.34 908.22 o 8 19 0 3480.01 3199.94 300.94 o 9 19 0 3165.48 2659.60 365.54 o 0 20 0 7793.53 9218.16 725.44 o 1 20 0 546.20 636.72 315.71 o 2 20 0 793.69 792.38 81.33 o 3 20 0 2705.46 2441.71 130.57 o 4 20 0 9055.83 9248.96 432.55 o 5 20 0 4616.72 4138.24 573.16 o 6 20 0 2053.68 1785.17 186.51 o 7 20 0 441.16 278.28 85.96 o 8 20 0 250.61 263.01 84.73 o 1 21 0 10592.97 11589.78 786.65 o 2 21 0 131.32 226.61 136.08 o 3 21 0 3732.37 4457.89 366.74 o 4 21 0 695.33 638.04 119.82 o 5 21 0 313.95 222.51 92.65 o 6 21 0 9211.28 9100.56 833.71 o 7 21 0 31.92 195.30 95.15 o 8 21 0 2132.19 1793.14 217.18 o 0 22 0 9075.82 9056.02 1006.18 o 1 22 0 2595.25 3091.69 343.00 o 2 22 0 616.04 507.47 312.44 o 3 22 0 2865.03 2874.02 298.37 o 4 22 0 924.43 507.30 150.63 o 5 22 0 1393.44 1174.55 153.88 o 6 22 0 547.58 230.84 73.74 o 7 22 0 1022.44 1059.19 199.70 o 1 23 0 200.23 124.35 118.05 o 2 23 0 6332.17 7176.90 659.38 o 3 23 0 4143.92 4326.66 479.77 o 4 23 0 417.09 344.09 141.20 o 5 23 0 2438.01 2549.92 345.36 o 6 23 0 109.30 248.39 118.08 o 0 24 0 6231.34 7526.32 986.19 o 1 24 0 2124.87 1658.71 270.03 o 2 24 0 8099.39 8562.13 686.36 o 3 24 0 1570.65 1447.05 228.62 o 4 24 0 299.29 377.23 124.37 o 5 24 0 235.66 177.14 164.35 o 1 25 0 64.86 236.26 151.47 o 2 25 0 30.69 -59.69 265.70 o 3 25 0 108.06 164.50 117.13 o 4 25 0 4969.19 5428.27 969.19 o 0 26 0 307.95 951.46 280.34 o 1 26 0 6165.35 6691.26 585.97 o 2 26 0 2282.84 2036.39 340.94 o -13 0 1 1638.35 2235.48 555.79 o -11 0 1 61.84 119.72 157.67 o -9 0 1 2987.24 3239.10 280.16 o -7 0 1 53.25 465.35 221.40 o -5 0 1 123666.13 120193.91 1715.81 o -3 0 1 662.73 805.58 118.64 o 3 0 1 46349.02 44801.37 789.34 o 5 0 1 409.60 501.15 122.71 o 7 0 1 363.58 271.12 139.90 o 9 0 1 6544.57 6647.66 545.56 o 11 0 1 123.04 378.61 225.84 o 13 0 1 43.90 179.62 1240.91 o -13 1 1 134.23 160.84 76.11 o -12 1 1 5463.23 6708.68 474.73 o -11 1 1 17450.29 22247.74 981.22 o -10 1 1 5913.50 6272.35 302.90 o -9 1 1 717.51 722.07 113.11 o -8 1 1 9868.06 10931.02 311.80 o -7 1 1 292.71 456.39 83.68 o -6 1 1 171.28 221.04 63.75 o -5 1 1 42084.68 39757.27 827.03 o -4 1 1 73319.20 66190.33 1620.03 o -3 1 1 20006.08 19120.91 288.60 o -2 1 1 133202.97 125916.68 1417.95 o 2 1 1 634.71 836.29 83.98 o 3 1 1 49234.68 45940.32 511.32 o 4 1 1 2127.38 1991.97 119.66 o 5 1 1 41602.32 41024.37 1499.73 o 6 1 1 1434.42 1378.33 105.01 o 7 1 1 23400.82 25567.89 523.64 o 8 1 1 202.74 166.30 56.14 o 9 1 1 1113.33 1088.51 124.33 o 10 1 1 8355.28 10236.91 421.10 o 11 1 1 19583.78 26168.29 1415.84 o 12 1 1 9777.93 13262.52 785.89 o 13 1 1 568.77 570.33 130.62 o -13 2 1 26.52 82.51 114.73 o -12 2 1 334.92 305.04 108.41 o -11 2 1 1193.66 1413.26 155.01 o -10 2 1 2767.22 2977.50 195.96 o -9 2 1 2041.38 1954.14 158.49 o -8 2 1 909.05 1050.44 100.88 o -7 2 1 3809.44 3907.94 202.59 o -6 2 1 68332.18 70087.46 1131.52 o -5 2 1 67814.23 65283.66 991.03 o -4 2 1 87385.79 79109.20 2565.89 o -3 2 1 29652.31 27285.05 332.75 o -2 2 1 32239.34 31368.07 499.61 o -1 2 1 2055.72 2082.62 31.37 o 1 2 1 7792.71 7299.36 76.79 o 2 2 1 30623.00 28752.53 538.97 o 3 2 1 18780.46 18272.65 293.17 o 4 2 1 485.37 427.43 75.24 o 5 2 1 39380.22 34367.75 1451.58 o 6 2 1 10443.59 9988.80 269.05 o 7 2 1 736.96 911.29 99.07 o 8 2 1 4544.01 4856.14 180.48 o 9 2 1 259.09 217.92 87.74 o 10 2 1 249.18 328.13 117.04 o 11 2 1 2028.28 2782.48 250.62 o 12 2 1 85.74 395.08 96.69 o 13 2 1 99.98 202.67 105.70 o -13 3 1 3422.24 4608.67 378.28 o -12 3 1 312.37 299.87 115.13 o -11 3 1 48.63 119.60 90.52 o -10 3 1 12906.63 15025.54 419.00 o -9 3 1 4060.56 4364.35 236.51 o -8 3 1 216.59 237.08 72.95 o -7 3 1 1363.88 1417.21 115.53 o -6 3 1 20494.00 21215.70 476.98 o -5 3 1 7016.60 6839.75 234.77 o -4 3 1 22249.34 20409.00 653.92 o -3 3 1 122114.81 116353.02 1041.66 o -2 3 1 3887.26 4329.79 129.06 o -1 3 1 57.50 165.99 30.31 o 0 3 1 119.94 116.13 22.14 o 1 3 1 47572.16 44841.76 1006.98 o 2 3 1 157056.30 150528.11 1810.24 o 3 3 1 9608.52 9168.53 212.75 o 4 3 1 4800.42 4291.12 160.10 o 5 3 1 4894.74 4679.67 147.63 o 6 3 1 97446.05 99184.16 1415.76 o 7 3 1 3012.98 3104.90 154.10 o 8 3 1 8564.13 9182.24 317.57 o 9 3 1 20499.89 22689.93 710.78 o 10 3 1 2971.46 3504.74 260.64 o 11 3 1 1175.23 1450.74 225.83 o 12 3 1 2992.16 4003.49 328.51 o 13 3 1 4500.57 5451.49 353.31 o -13 4 1 37.94 124.98 103.21 o -12 4 1 87.36 136.61 71.76 o -11 4 1 2939.09 3294.50 218.84 o -10 4 1 16.07 129.44 73.85 o -9 4 1 13992.70 15702.27 449.05 o -8 4 1 4229.42 4613.98 167.10 o -7 4 1 43443.73 48413.96 1260.34 o -6 4 1 4819.71 4939.69 153.58 o -5 4 1 85035.96 85137.02 934.07 o -4 4 1 17.80 31.35 53.29 o -3 4 1 141133.30 134921.75 1323.28 o -2 4 1 29663.50 30670.37 327.19 o -1 4 1 23232.81 24795.92 249.60 o 0 4 1 26179.10 29106.29 350.61 o 1 4 1 11721.20 11242.41 268.67 o 2 4 1 226.20 305.82 65.69 o 3 4 1 51439.84 47977.65 792.88 o 4 4 1 3337.33 2857.80 111.99 o 5 4 1 612.11 557.23 74.69 o 6 4 1 2841.04 2671.52 135.54 o 7 4 1 23470.35 25405.62 620.96 o 8 4 1 494.99 554.19 93.99 o 9 4 1 9789.07 11422.11 477.14 o 10 4 1 25.70 128.84 59.92 o 11 4 1 202.71 237.86 102.51 o 12 4 1 645.47 576.16 122.75 o 13 4 1 2633.17 3432.64 405.33 o -13 5 1 1176.03 1583.37 197.54 o -12 5 1 46.65 89.31 78.12 o -11 5 1 1844.21 2027.58 173.05 o -10 5 1 99.72 97.73 76.31 o -9 5 1 13240.33 14331.66 399.00 o -8 5 1 24070.03 27451.81 711.61 o -7 5 1 210.96 258.65 75.14 o -6 5 1 3572.67 3896.98 136.75 o -5 5 1 16739.38 16778.42 413.20 o -4 5 1 3687.63 3440.52 111.46 o -3 5 1 51614.56 50080.20 538.05 o -2 5 1 440.03 307.86 37.59 o -1 5 1 30433.35 32472.15 357.58 o 0 5 1 34005.92 34091.04 564.07 o 1 5 1 122817.43 128350.13 1175.13 o 2 5 1 57393.55 54737.02 1255.58 o 3 5 1 3264.14 2995.82 94.02 o 4 5 1 559.41 572.86 62.81 o 5 5 1 33823.94 33059.25 495.97 o 6 5 1 491.55 574.41 87.54 o 7 5 1 12149.04 13039.92 399.48 o 8 5 1 37939.35 43410.44 1557.40 o 9 5 1 5933.82 6303.53 283.55 o 10 5 1 2881.89 2877.15 187.78 o 11 5 1 1478.38 1907.67 220.53 o 12 5 1 128.32 180.99 93.53 o 13 5 1 4541.89 5993.78 429.89 o -13 6 1 128.78 187.36 128.93 o -12 6 1 348.22 485.70 102.76 o -11 6 1 2295.33 2819.04 302.72 o -10 6 1 4685.35 5518.80 349.34 o -9 6 1 901.42 1125.20 112.73 o -8 6 1 2086.64 2124.99 124.08 o -7 6 1 2999.60 3408.87 147.70 o -6 6 1 20738.90 21115.29 625.92 o -5 6 1 26120.64 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