#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/17/2011772.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_2011772_Fobs loop_ _publ_author_name 'Yu, Wen-Tao' 'Wang, Xin-Qiang' 'Xu, Dong' 'Lu, Meng-Kai' 'Yuan, Duo-Rong' _publ_section_title ; Tetrathioureamercury(II) tetrathiocyanatomanganate(II) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 145 _journal_page_last 146 _journal_volume 57 _journal_year 2001 _space_group_IT_number 82 _symmetry_space_group_name_Hall 'I -4' _symmetry_space_group_name_H-M 'I -4' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 17.4297 _cell_length_b 17.4297 _cell_length_c 4.1754 _exptl_crystal_F_000 762.00 _reflns_d_resolution_high 0.7117 _[local]_cod_data_source_file sk1404Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0025 in I-4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 261.38 _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' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+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 0 2 0 49092.48 45292.55 275.14 o 2 2 0 22566.05 19953.52 299.72 o -1 3 0 13402.64 14681.89 563.22 o 1 3 0 16266.55 16733.13 219.98 o 3 3 0 1621.89 2101.67 72.06 o -2 4 0 8784.08 9256.40 278.45 o 0 4 0 15090.33 15274.13 239.95 o 2 4 0 56258.89 49967.16 604.61 o 4 4 0 17682.93 16433.55 397.45 o -3 5 0 20668.13 20310.73 455.90 o -1 5 0 5699.93 6702.20 282.18 o 1 5 0 21704.50 22447.62 513.68 o 3 5 0 409.96 512.82 26.45 o 5 5 0 557.51 652.90 34.30 o -4 6 0 3712.96 3506.75 154.08 o -2 6 0 38819.44 38595.68 658.08 o 0 6 0 45866.72 46616.54 507.13 o 2 6 0 569.97 636.42 30.47 o 4 6 0 23729.09 22980.03 538.11 o 6 6 0 22441.54 22155.42 578.93 o -5 7 0 2694.39 2570.03 109.23 o -3 7 0 23319.73 24233.71 589.09 o -1 7 0 27280.98 28733.14 435.66 o 1 7 0 27082.07 29272.69 440.30 o 3 7 0 3498.95 3521.12 132.04 o 5 7 0 580.61 555.74 34.49 o 7 7 0 18455.71 17240.91 550.00 o -6 8 0 14574.17 14295.47 506.49 o -4 8 0 39428.58 37866.12 772.29 o -2 8 0 27158.50 28860.57 661.14 o 0 8 0 32285.97 32978.92 500.83 o 2 8 0 22021.22 22843.58 581.62 o 4 8 0 22797.09 21615.96 598.86 o 6 8 0 40551.18 38198.23 825.95 o 8 8 0 20371.20 19314.61 638.15 o -7 9 0 8095.55 8226.74 297.80 o -5 9 0 1207.29 1097.69 49.25 o -3 9 0 5652.34 5789.13 197.96 o -1 9 0 19473.77 20158.88 420.64 o 1 9 0 5226.00 5757.29 170.56 o 3 9 0 4713.76 4625.52 173.05 o 5 9 0 17754.64 17855.87 582.19 o 7 9 0 3966.96 4033.94 150.05 o 9 9 0 4463.44 3986.03 110.19 o -8 10 0 10945.30 9947.06 328.46 o -6 10 0 5125.54 4926.58 174.20 o -4 10 0 3805.64 3812.02 158.10 o -2 10 0 17496.44 16718.51 589.09 o 0 10 0 22885.81 22367.86 468.24 o 2 10 0 21969.27 22584.68 659.61 o 4 10 0 4027.98 3763.92 149.48 o 6 10 0 24087.75 23174.54 710.78 o 8 10 0 31958.70 30602.54 840.13 o 10 10 0 2649.43 2359.23 96.39 o -9 11 0 3675.64 3742.46 171.32 o -7 11 0 130.56 116.71 32.96 o -5 11 0 1880.56 1922.68 72.82 o -3 11 0 3465.93 3611.38 155.80 o -1 11 0 1869.69 2077.16 66.69 o 1 11 0 9100.78 9744.22 333.81 o 3 11 0 1115.94 1115.90 56.15 o 5 11 0 2716.56 2581.91 104.25 o 7 11 0 3358.30 3560.21 150.05 o 9 11 0 3332.12 3041.07 109.62 o 11 11 0 2008.67 2055.87 81.83 o -10 12 0 6681.28 6288.92 256.22 o -8 12 0 6259.23 6100.73 216.93 o -6 12 0 3132.24 3292.50 129.16 o -4 12 0 3479.94 3726.74 120.16 o -2 12 0 23600.79 24884.31 762.52 o 0 12 0 5067.75 5338.35 143.00 o 2 12 0 1483.85 1623.35 65.73 o 4 12 0 6122.75 6693.84 252.19 o 6 12 0 3901.34 3849.01 130.89 o 8 12 0 6225.93 6102.26 246.06 o 10 12 0 1851.79 1904.48 81.83 o 12 12 0 1849.87 1737.95 87.00 o -11 13 0 1308.59 1367.51 76.85 o -9 13 0 6180.24 6546.67 274.42 o -7 13 0 2801.95 2900.99 133.95 o -5 13 0 257.23 368.32 48.10 o -3 13 0 2845.27 2891.60 114.02 o -1 13 0 1691.44 1797.33 51.76 o 1 13 0 266.10 285.53 44.17 o 3 13 0 320.10 386.91 44.84 o 5 13 0 884.21 915.83 61.32 o 7 13 0 7260.58 7373.19 306.62 o 9 13 0 275.56 199.88 41.01 o 11 13 0 284.81 310.26 51.93 o 13 13 0 2021.03 2136.36 102.53 o -12 14 0 4380.92 4073.80 202.56 o -10 14 0 6563.08 7015.60 262.92 o -8 14 0 2552.30 2580.00 103.87 o -6 14 0 6161.06 6105.33 220.38 o -4 14 0 6831.28 7082.29 258.52 o -2 14 0 6946.30 7015.03 275.96 o 0 14 0 8447.17 8730.61 323.86 o 2 14 0 6531.83 6873.02 256.60 o 4 14 0 5671.24 5850.46 213.87 o 6 14 0 4686.15 4658.48 201.60 o 8 14 0 3532.51 3392.92 141.62 o 10 14 0 3458.70 3308.40 141.43 o 12 14 0 1283.35 1178.56 81.25 o 14 14 0 2577.08 2773.36 116.13 o -13 15 0 794.49 761.56 83.55 o -11 15 0 2637.71 2683.10 108.66 o -9 15 0 3391.34 3249.76 151.78 o -7 15 0 3672.83 3813.56 169.02 o -5 15 0 1099.33 1132.19 75.89 o -3 15 0 6525.82 7579.20 285.54 o -1 15 0 7625.94 7941.79 215.76 o 1 15 0 622.72 608.01 43.88 o 3 15 0 5485.48 5431.92 218.08 o 5 15 0 5997.78 6306.93 270.02 o 7 15 0 1859.56 1944.72 90.45 o 9 15 0 1885.46 1780.11 85.09 o 11 15 0 63.32 46.76 48.29 o 13 15 0 571.90 645.43 72.63 o 15 15 0 464.01 399.37 71.29 o -14 16 0 1368.47 1496.68 95.63 o -12 16 0 2188.55 2320.14 106.93 o -10 16 0 5180.71 4916.23 221.34 o -8 16 0 7436.78 7452.92 298.95 o -6 16 0 3941.05 4156.78 176.31 o -4 16 0 5216.24 5683.35 252.38 o -2 16 0 15489.78 15644.97 776.32 o 0 16 0 11388.25 11892.72 374.84 o 2 16 0 4806.73 5025.27 191.06 o 4 16 0 3279.08 3384.29 135.87 o 6 16 0 7929.78 8432.56 340.35 o 8 16 0 3261.67 3242.48 112.49 o 10 16 0 1647.83 1745.42 90.64 o 12 16 0 3330.96 3145.70 182.82 o 14 16 0 2307.02 2439.14 118.05 o 16 16 0 997.98 926.56 92.56 o -15 17 0 133.72 227.28 88.15 o -13 17 0 250.10 213.87 64.77 o -11 17 0 1579.96 1538.45 98.88 o -9 17 0 895.93 1023.14 80.68 o -7 17 0 1386.47 1517.37 89.88 o -5 17 0 2776.15 2582.68 108.08 o -3 17 0 648.69 665.17 70.52 o -1 17 0 3876.73 3958.83 124.28 o 1 17 0 2680.39 2983.00 232.93 o 3 17 0 723.65 613.43 61.13 o 5 17 0 3130.88 3483.37 154.65 o 7 17 0 2353.67 2474.98 145.45 o 9 17 0 2693.89 2411.36 129.93 o 11 17 0 709.17 706.95 92.56 o 13 17 0 862.40 920.04 89.49 o 15 17 0 2188.17 2286.03 134.72 o 17 17 0 575.97 608.64 89.88 o -16 18 0 448.99 573.37 81.83 o -14 18 0 58.70 9.20 66.11 o -12 18 0 1509.25 1499.17 99.46 o -10 18 0 2920.06 3019.61 128.40 o -8 18 0 960.51 1081.98 83.74 o -6 18 0 881.55 946.11 75.50 o -4 18 0 2392.77 2663.93 112.11 o -2 18 0 6677.41 6502.02 260.05 o 0 18 0 1713.21 1811.73 66.82 o 2 18 0 1641.11 1607.44 89.11 o 4 18 0 4910.49 4900.71 172.09 o 6 18 0 5434.91 5505.51 229.00 o 8 18 0 4336.73 4073.22 192.59 o 10 18 0 2292.27 2255.56 127.25 o 12 18 0 1952.92 2033.07 112.68 o 14 18 0 2758.38 2636.91 129.16 o 16 18 0 1286.97 1326.50 114.60 o -15 19 0 140.90 154.08 76.65 o -13 19 0 66.66 241.84 107.12 o -11 19 0 269.17 246.25 67.65 o -9 19 0 768.30 735.31 82.79 o -7 19 0 47.91 70.52 51.55 o -5 19 0 184.67 150.63 58.07 o -3 19 0 1062.58 1151.54 95.82 o -1 19 0 1246.32 1291.23 102.43 o 1 19 0 538.75 494.03 47.23 o 3 19 0 188.39 214.44 55.96 o 5 19 0 2063.50 2249.23 106.74 o 7 19 0 1359.84 1347.58 94.09 o 9 19 0 105.74 132.42 55.57 o 11 19 0 712.17 748.15 82.21 o 13 19 0 917.84 920.24 95.43 o 15 19 0 323.85 192.59 83.17 o -14 20 0 374.43 388.25 85.47 o -12 20 0 704.49 806.98 92.37 o -10 20 0 1257.39 1192.93 100.03 o -8 20 0 584.62 568.20 77.42 o -6 20 0 1430.46 1408.14 101.95 o -4 20 0 740.48 681.07 76.08 o -2 20 0 775.72 768.08 95.63 o 0 20 0 1501.22 1556.45 126.10 o 2 20 0 535.06 530.83 81.25 o 4 20 0 1177.01 1178.56 87.96 o 6 20 0 2077.13 2240.61 113.64 o 8 20 0 691.88 557.85 70.71 o 10 20 0 317.56 277.68 63.81 o 12 20 0 270.79 270.97 69.95 o 14 20 0 1215.85 1188.33 101.18 o -11 21 0 593.17 624.35 88.15 o -9 21 0 344.10 299.53 83.17 o -7 21 0 34.44 95.82 69.37 o -5 21 0 291.38 274.81 74.55 o -3 21 0 1207.71 1086.19 99.65 o -1 21 0 324.93 287.30 47.75 o 1 21 0 62.35 66.08 36.72 o 3 21 0 305.71 342.45 66.69 o 5 21 0 105.82 6.13 50.40 o 7 21 0 121.36 165.77 61.32 o 9 21 0 122.50 182.82 66.31 o 11 21 0 137.62 90.64 65.73 o -10 22 0 1742.88 1682.56 150.63 o -8 22 0 1557.41 1543.24 110.19 o -6 22 0 600.41 640.06 82.60 o -2 22 0 1600.39 1672.60 110.19 o 0 22 0 1266.15 1162.85 69.58 o 2 22 0 837.64 751.60 91.41 o 4 22 0 967.58 990.18 98.31 o 6 22 0 1562.37 1350.65 103.87 o 8 22 0 319.10 319.07 68.41 o 10 22 0 398.23 371.58 85.85 o -7 23 0 546.20 418.92 76.46 o -5 23 0 743.19 793.18 86.43 o -3 23 0 937.61 917.55 88.92 o -1 23 0 1471.62 1362.86 73.44 o 1 23 0 249.08 189.83 47.90 o 3 23 0 134.58 85.66 60.56 o 5 23 0 705.74 535.81 98.50 o 7 23 0 550.10 436.36 81.83 o -4 24 0 1488.98 1160.93 99.27 o -2 24 0 1381.65 1261.92 100.80 o 0 24 0 654.85 735.45 62.17 o 2 24 0 1079.47 1131.61 101.57 o 4 24 0 1088.04 963.74 100.42 o 1 0 1 16458.03 14454.48 303.58 o 3 0 1 53875.78 50843.34 1271.22 o 5 0 1 24208.90 22209.23 838.02 o 7 0 1 2664.94 2786.95 192.21 o 9 0 1 5028.98 5016.35 138.36 o 11 0 1 10651.93 10799.57 458.78 o 13 0 1 4070.32 4436.80 131.50 o 15 0 1 3197.13 3463.21 77.71 o 17 0 1 2583.01 2848.71 76.63 o 19 0 1 2155.44 2052.63 73.24 o 21 0 1 1506.71 1444.48 76.20 o 23 0 1 338.61 371.41 50.26 o -24 1 1 627.70 463.65 92.66 o -22 1 1 1564.08 1450.77 183.59 o -20 1 1 1425.52 1405.22 67.41 o -18 1 1 2976.48 2897.48 167.49 o -16 1 1 4467.52 4990.25 137.82 o -14 1 1 3695.15 3642.37 157.05 o -12 1 1 9413.59 9809.92 246.22 o -10 1 1 10566.86 10274.92 342.55 o -8 1 1 11025.37 11131.18 499.31 o -6 1 1 13055.72 12589.51 350.02 o -4 1 1 8731.16 9207.48 248.17 o -2 1 1 14881.44 13258.33 545.11 o 0 1 1 17847.88 16042.80 189.03 o 2 1 1 10594.71 10683.98 717.77 o 4 1 1 16989.99 17435.91 308.48 o 6 1 1 14018.79 13712.07 692.28 o 8 1 1 11888.30 10988.68 319.84 o 10 1 1 3867.57 4032.06 121.50 o 12 1 1 6014.30 6071.26 169.88 o 14 1 1 4007.64 4196.55 167.68 o 16 1 1 1715.97 2011.92 69.15 o 18 1 1 1497.46 1436.86 124.37 o 20 1 1 1037.42 1151.39 129.16 o 22 1 1 657.36 670.72 58.06 o 24 1 1 619.72 526.81 67.17 o -23 2 1 596.45 547.12 80.49 o -21 2 1 1863.88 1814.41 106.93 o -19 2 1 2652.77 2585.55 120.92 o -17 2 1 1613.20 1754.43 92.75 o -15 2 1 5818.52 6384.74 247.21 o -13 2 1 8336.03 8897.66 333.25 o -11 2 1 7343.24 8221.95 294.54 o -9 2 1 9844.66 9755.23 482.54 o -7 2 1 5820.64 5935.35 225.17 o -5 2 1 38632.91 38501.78 714.04 o -3 2 1 48616.93 44952.63 640.64 o -1 2 1 9181.43 9596.77 346.96 o 1 2 1 18760.68 17897.97 515.60 o 3 2 1 6649.69 6235.64 258.33 o 5 2 1 13199.12 12322.00 388.45 o 7 2 1 18062.96 17193.77 515.69 o 9 2 1 6348.00 6181.41 232.07 o 11 2 1 6365.78 6518.11 236.86 o 13 2 1 9028.15 8582.22 317.54 o 15 2 1 2567.49 2821.65 118.43 o 17 2 1 1562.80 1683.71 89.69 o 19 2 1 1239.37 1302.74 87.39 o 21 2 1 1267.60 954.54 96.78 o 23 2 1 406.72 237.05 66.11 o -22 3 1 1077.97 937.87 93.52 o -20 3 1 2205.75 2213.20 115.75 o -18 3 1 1412.53 1270.93 86.04 o -16 3 1 5111.58 5210.01 200.07 o -14 3 1 6543.39 6381.86 252.77 o -12 3 1 10884.79 12733.44 567.24 o -10 3 1 22063.78 22520.68 714.04 o -8 3 1 17621.23 17735.33 588.32 o -6 3 1 22991.92 23121.46 577.78 o -4 3 1 25985.31 24924.37 544.25 o -2 3 1 10479.19 11258.23 359.89 o 0 3 1 68318.58 66441.87 2852.50 o 2 3 1 45157.80 37916.52 589.47 o 4 3 1 39272.68 35597.54 630.48 o 6 3 1 14266.66 13686.26 457.24 o 8 3 1 4891.70 4717.31 181.86 o 10 3 1 8296.89 7952.51 286.30 o 12 3 1 6485.66 6816.68 272.12 o 14 3 1 3641.33 4070.16 169.41 o 16 3 1 2388.93 1595.56 108.08 o 18 3 1 1388.94 1443.21 96.39 o 20 3 1 1422.29 1334.17 98.69 o 22 3 1 536.15 452.45 79.91 o -23 4 1 478.32 480.05 91.60 o -21 4 1 942.49 827.87 84.89 o -19 4 1 1445.93 1219.57 90.84 o -17 4 1 2236.16 2287.37 102.14 o -15 4 1 4344.51 4561.89 167.49 o -13 4 1 5947.46 6283.55 246.64 o -11 4 1 3328.10 3615.60 94.48 o -9 4 1 8363.79 8858.18 448.43 o -7 4 1 17843.19 17375.06 544.05 o -5 4 1 20002.51 19250.22 511.48 o -3 4 1 40310.60 41974.22 727.45 o -1 4 1 14436.17 15071.50 293.92 o 1 4 1 9845.65 9895.12 318.31 o 3 4 1 25718.81 22213.87 499.02 o 5 4 1 17408.66 15202.29 454.56 o 7 4 1 14562.23 13108.86 479.66 o 9 4 1 10956.25 10640.20 474.49 o 11 4 1 10342.67 10506.25 521.63 o 13 4 1 8496.23 8287.87 340.54 o 15 4 1 2273.43 2470.76 95.82 o 17 4 1 1112.28 1200.79 79.72 o 19 4 1 2001.58 1965.23 102.53 o 21 4 1 1054.39 1096.92 86.24 o 23 4 1 518.40 484.46 78.19 o -22 5 1 453.76 473.15 83.17 o -20 5 1 1614.93 1517.18 100.03 o -18 5 1 1228.22 1241.42 89.69 o -16 5 1 1016.48 1144.45 78.38 o -14 5 1 5871.62 6364.61 260.82 o -12 5 1 5098.34 5526.59 213.48 o -10 5 1 10997.11 11669.87 538.11 o -8 5 1 12754.48 12645.29 499.60 o -6 5 1 9379.15 9097.54 395.92 o -4 5 1 21647.50 21834.62 562.83 o -2 5 1 16170.14 15917.67 470.27 o 0 5 1 28799.41 28882.68 467.11 o 2 5 1 41310.20 38542.79 669.19 o 4 5 1 21337.83 20004.30 516.46 o 6 5 1 22076.89 20878.74 586.98 o 8 5 1 15622.39 14683.15 531.60 o 10 5 1 10239.37 10404.49 498.45 o 12 5 1 9805.17 9404.73 336.70 o 14 5 1 3603.54 3636.87 153.88 o 16 5 1 6171.06 5759.04 251.04 o 18 5 1 2736.98 2782.36 127.05 o 20 5 1 1963.77 1889.15 105.02 o 22 5 1 913.16 729.37 87.58 o -23 6 1 405.44 327.31 77.04 o -21 6 1 817.96 780.72 88.92 o -19 6 1 1336.15 1411.59 94.09 o -17 6 1 1041.81 1172.62 82.02 o -15 6 1 1174.64 1296.42 91.22 o -13 6 1 6079.36 5861.95 242.99 o -11 6 1 5273.95 5182.99 218.66 o -9 6 1 3545.20 3588.77 135.29 o -7 6 1 9319.63 8619.59 426.01 o -5 6 1 17647.22 17611.54 533.51 o -3 6 1 11707.84 12916.46 450.92 o -1 6 1 16275.84 16347.81 347.28 o 1 6 1 11803.83 10709.77 517.13 o 3 6 1 19360.38 18368.50 511.09 o 5 6 1 12150.13 11772.20 424.67 o 7 6 1 5208.43 4689.52 195.47 o 9 6 1 15157.84 15378.02 578.17 o 11 6 1 9322.50 9023.18 333.06 o 13 6 1 3715.83 3778.87 141.81 o 15 6 1 3783.19 4116.34 181.67 o 17 6 1 1933.49 1806.74 94.67 o 19 6 1 1662.49 1434.01 93.90 o 21 6 1 1103.46 1079.29 108.66 o 23 6 1 587.30 517.42 86.24 o -22 7 1 548.49 458.01 85.85 o -20 7 1 677.66 665.17 87.39 o -18 7 1 2114.84 2105.50 110.77 o -16 7 1 880.59 908.35 73.40 o -14 7 1 2741.90 2709.92 97.93 o -12 7 1 4220.70 4353.78 167.87 o -10 7 1 2523.35 2526.34 114.02 o -8 7 1 5900.31 6212.84 236.29 o -6 7 1 5132.07 4900.52 192.98 o -4 7 1 12346.63 13651.57 482.73 o -2 7 1 17814.28 17855.68 561.11 o 0 7 1 3575.59 3659.46 93.65 o 2 7 1 7605.92 7189.99 347.05 o 4 7 1 15428.57 14469.47 487.33 o 6 7 1 9222.54 8051.39 270.59 o 8 7 1 13721.17 12400.96 505.73 o 10 7 1 4038.27 3739.39 142.77 o 12 7 1 5751.37 5654.22 223.83 o 14 7 1 4382.37 4620.54 201.41 o 16 7 1 3538.30 3794.97 149.67 o 18 7 1 2689.75 2924.37 117.09 o 20 7 1 1182.04 1267.10 93.52 o 22 7 1 986.59 828.44 88.34 o -21 8 1 1121.00 910.85 94.67 o -19 8 1 805.30 776.32 79.53 o -17 8 1 532.12 417.77 61.32 o -15 8 1 2254.90 2155.52 94.48 o -13 8 1 6940.90 6733.90 286.69 o -11 8 1 4613.36 4515.14 160.02 o -9 8 1 3456.79 3417.25 146.98 o -7 8 1 9772.89 9185.30 452.07 o -5 8 1 11762.56 11754.76 519.53 o -3 8 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