#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/11/2201161.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_2201161_Fobs loop_ _publ_author_name 'Tran, M. Linh' 'Bernhardt, Paul V.' 'Gentle, Ian R.' _publ_section_title ; Bis(diethylenetriamine)mercury(II) bis(thiocyanate) ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m150 _journal_page_last m151 _journal_volume 58 _journal_year 2002 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.809 _cell_angle_gamma 90.000 _cell_length_a 7.6710 _cell_length_b 13.9712 _cell_length_c 16.6390 _exptl_crystal_F_000 1016.00 _reflns_d_resolution_high 0.8419 _[local]_cod_data_source_file ob6118Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1842lt1 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 378.99 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 26526.72 27530.73 194.22 o 4 0 0 24808.66 25250.74 232.10 o 6 0 0 13777.13 13330.94 196.73 o 8 0 0 16519.78 16795.76 284.08 o 1 1 0 32275.16 34090.11 161.17 o 3 1 0 7719.44 7714.44 96.63 o 5 1 0 26931.29 26776.28 270.36 o 7 1 0 17726.53 17560.84 260.12 o 9 1 0 1186.27 1259.04 126.97 o 0 2 0 4545.61 4290.59 60.49 o 2 2 0 2644.07 2795.59 60.10 o 4 2 0 21991.25 22651.88 225.91 o 6 2 0 2922.26 3120.25 121.17 o 8 2 0 563.68 767.60 104.55 o 1 3 0 125036.66 129108.63 392.69 o 3 3 0 51791.09 53449.36 344.18 o 5 3 0 18807.20 18518.41 191.13 o 7 3 0 9480.08 9797.51 204.85 o 0 4 0 928.93 1063.66 68.60 o 2 4 0 26980.36 28291.96 239.25 o 4 4 0 42503.68 45417.01 382.83 o 6 4 0 42170.26 44330.93 417.81 o 8 4 0 6290.61 6667.21 196.73 o 1 5 0 205.71 78.85 66.87 o 3 5 0 1453.16 1641.87 66.67 o 5 5 0 206.93 268.81 70.92 o 7 5 0 666.79 737.26 101.26 o 0 6 0 59380.93 58816.94 418.97 o 2 6 0 45482.43 46809.79 349.59 o 4 6 0 12347.56 12978.06 163.49 o 6 6 0 17057.04 17316.77 254.32 o 8 6 0 8267.58 8482.23 223.98 o 1 7 0 25817.44 25739.09 229.39 o 3 7 0 24836.51 24536.48 252.39 o 5 7 0 52902.32 52930.09 499.17 o 7 7 0 16535.74 16368.67 281.38 o 0 8 0 12624.70 13162.81 175.86 o 2 8 0 4456.94 4727.34 105.71 o 4 8 0 78.42 -33.63 99.52 o 6 8 0 363.20 575.12 95.47 o 1 9 0 18257.36 18547.98 188.61 o 3 9 0 10999.41 11243.04 180.69 o 5 9 0 7391.96 7073.42 165.81 o 7 9 0 6024.15 5885.11 194.22 o 0 10 0 32668.60 34137.45 340.32 o 2 10 0 25642.73 26161.93 267.46 o 4 10 0 25709.57 26133.13 298.38 o 6 10 0 20692.04 20400.11 314.61 o 1 11 0 17604.25 17821.73 232.87 o 3 11 0 3920.39 3964.57 134.89 o 5 11 0 1255.86 1284.55 116.14 o 0 12 0 1214.17 1457.32 139.53 o 2 12 0 6222.78 6368.44 161.37 o 4 12 0 2830.93 2797.71 133.15 o 6 12 0 1102.18 1133.81 140.88 o 1 13 0 17460.59 17585.39 260.70 o 3 13 0 22350.49 21869.99 295.48 o 5 13 0 13450.61 13106.96 254.32 o 0 14 0 14920.00 15191.96 303.02 o 2 14 0 6831.29 7121.54 190.55 o 4 14 0 10986.46 10477.95 238.28 o 1 15 0 948.21 774.94 135.86 o 3 15 0 19.11 47.54 140.30 o 0 16 0 15104.60 15050.69 331.04 o 2 16 0 8623.67 8149.65 224.37 o -9 1 1 7912.14 7879.87 227.65 o -7 1 1 15040.59 14946.33 241.37 o -5 1 1 18319.63 18006.48 182.04 o -3 1 1 44073.19 46180.16 308.24 o -1 1 1 89916.05 90620.48 264.95 o 1 1 1 74181.85 75929.44 250.46 o 3 1 1 41744.21 43452.99 303.60 o 5 1 1 27395.23 26801.79 271.91 o 7 1 1 8275.31 8644.76 190.35 o 9 1 1 8316.64 8156.60 232.68 o -8 2 1 14299.44 14380.10 264.95 o -6 2 1 23103.42 23859.52 269.78 o -4 2 1 30773.24 31317.90 301.86 o -2 2 1 131687.84 138189.38 451.24 o 0 2 1 86108.37 76251.31 3669.86 o 2 2 1 44579.55 46907.57 269.39 o 4 2 1 46277.38 47815.66 375.88 o 6 2 1 20925.22 21577.40 258.57 o 8 2 1 14423.80 13393.74 257.41 o -7 3 1 3564.69 3628.89 138.56 o -5 3 1 4129.17 4088.64 103.39 o -3 3 1 794.17 907.51 51.41 o -1 3 1 17505.83 18085.14 160.21 o 1 3 1 3653.27 4091.54 66.29 o 3 3 1 10264.21 10883.59 116.53 o 5 3 1 6802.61 7107.44 127.16 o 7 3 1 3070.57 3223.45 135.47 o -8 4 1 4320.45 4463.55 171.61 o -6 4 1 12867.90 13695.99 219.15 o -4 4 1 24415.30 26525.43 255.29 o -2 4 1 11118.12 11634.18 113.25 o 0 4 1 31310.08 31293.65 612.71 o 2 4 1 25563.21 26756.95 235.38 o 4 4 1 32553.85 35117.82 342.25 o 6 4 1 2933.74 3147.69 129.29 o 8 4 1 6456.96 6095.95 190.35 o -7 5 1 14753.31 15177.85 253.93 o -5 5 1 34269.54 34190.21 329.30 o -3 5 1 67566.48 68467.77 428.05 o -1 5 1 63279.04 63142.32 351.53 o 1 5 1 41508.61 41633.71 283.31 o 3 5 1 58657.99 60239.28 406.22 o 5 5 1 25252.68 25441.67 257.41 o 7 5 1 16420.57 17037.90 271.71 o -8 6 1 4323.71 4106.23 173.73 o -6 6 1 11183.16 11547.02 214.32 o -4 6 1 13433.74 14293.14 170.26 o -2 6 1 5392.96 5545.38 95.66 o 0 6 1 1387.14 1134.09 137.21 o 2 6 1 25202.48 26484.66 232.68 o 4 6 1 30886.25 32328.22 306.88 o 6 6 1 6466.60 6854.85 173.73 o 8 6 1 2303.41 2578.76 152.67 o -7 7 1 5028.04 5296.66 172.96 o -5 7 1 6762.89 6765.19 157.89 o -3 7 1 595.45 577.44 62.23 o -1 7 1 8847.30 9591.70 125.03 o 1 7 1 4871.21 4962.53 95.66 o 3 7 1 2630.44 2517.50 84.84 o 5 7 1 9410.83 9200.75 177.21 o 7 7 1 4138.60 4182.95 165.04 o -6 8 1 16953.18 17663.85 270.55 o -4 8 1 19536.36 20296.14 239.25 o -2 8 1 52136.43 53447.42 426.70 o 0 8 1 63905.68 65009.80 357.57 o 2 8 1 21576.56 22481.05 220.31 o 4 8 1 18171.63 18760.36 234.99 o 6 8 1 28927.96 29025.54 342.06 o -7 9 1 16797.46 16794.21 299.93 o -5 9 1 10648.07 10872.57 200.98 o -3 9 1 8390.69 8231.78 156.34 o -1 9 1 21886.60 21952.31 211.42 o 1 9 1 17659.79 17819.61 183.98 o 3 9 1 25575.73 24760.07 257.22 o 5 9 1 23483.81 22573.42 282.92 o 7 9 1 6571.57 6426.41 205.43 o -6 10 1 2021.79 2002.67 140.88 o -4 10 1 260.11 149.58 114.60 o -2 10 1 1234.01 1205.32 100.10 o 0 10 1 1759.74 1729.69 181.85 o 2 10 1 3355.47 3328.00 126.39 o 4 10 1 815.55 766.25 101.07 o 6 10 1 1715.76 1763.62 132.57 o -5 11 1 13283.72 13252.09 241.57 o -3 11 1 15307.72 14795.60 223.98 o -1 11 1 31313.92 31295.68 316.35 o 1 11 1 20500.00 21205.00 247.75 o 3 11 1 17701.46 17252.03 240.60 o 5 11 1 8775.70 8783.90 205.43 o -6 12 1 14558.15 14406.00 291.62 o -4 12 1 14250.91 14243.09 244.85 o -2 12 1 12732.00 12860.37 218.38 o 0 12 1 16804.00 16801.66 677.74 o 2 12 1 24115.80 24113.26 286.21 o 4 12 1 24224.22 23486.54 307.66 o 6 12 1 9072.25 8924.01 239.83 o -5 13 1 480.65 369.50 115.18 o -3 13 1 3101.43 3169.53 143.20 o -1 13 1 4558.38 4465.29 165.81 o 1 13 1 862.51 1038.34 107.64 o 3 13 1 91.06 264.18 94.50 o 5 13 1 94.16 231.52 105.32 o -4 14 1 5761.48 5316.57 191.13 o -2 14 1 8483.86 8551.03 207.55 o 0 14 1 18571.94 18629.64 224.22 o 2 14 1 5153.60 4883.68 169.10 o 4 14 1 3965.89 3785.04 169.48 o -3 15 1 10368.33 9623.39 235.96 o -1 15 1 11532.80 11549.73 269.78 o 1 15 1 17531.20 16918.67 284.08 o 3 15 1 12060.91 12485.84 256.83 o -2 16 1 5545.07 5413.19 195.57 o 0 16 1 4408.79 4573.84 214.22 o 2 16 1 1429.01 1481.28 143.97 o -8 0 2 13013.70 12029.77 243.30 o -6 0 2 21617.61 20897.73 242.53 o -4 0 2 91528.36 95006.93 511.73 o -2 0 2 128306.44 129612.63 422.45 o 0 0 2 101600.88 77047.31 960.27 o 2 0 2 3951.62 4421.23 69.57 o 4 0 2 40878.37 42230.86 353.27 o 6 0 2 39389.63 37015.95 362.73 o 8 0 2 28250.27 28398.82 362.54 o -9 1 2 6911.69 6721.70 213.54 o -7 1 2 16740.24 17510.02 258.19 o -5 1 2 4085.43 3789.29 96.24 o -3 1 2 9985.13 10479.88 111.12 o -1 1 2 24625.26 24184.38 160.40 o 1 1 2 42002.73 44550.28 223.98 o 3 1 2 31517.00 32607.47 271.91 o 5 1 2 18788.29 18599.57 190.55 o 7 1 2 2948.68 2954.64 125.23 o -8 2 2 6501.80 6327.86 192.09 o -6 2 2 5402.71 5321.98 145.52 o -4 2 2 7124.62 8134.19 115.37 o -2 2 2 7385.70 8426.19 89.67 o 0 2 2 7504.82 6953.01 261.47 o 2 2 2 38221.04 40069.91 263.21 o 4 2 2 12757.50 12927.23 146.49 o 6 2 2 345.09 448.93 85.61 o 8 2 2 462.06 414.53 106.87 o -7 3 2 13674.42 13659.66 237.12 o -5 3 2 50327.97 49685.57 432.50 o -3 3 2 89682.77 91019.55 452.60 o -1 3 2 79641.59 79833.33 339.93 o 1 3 2 38786.49 39576.54 249.88 o 3 3 2 41526.98 42754.39 319.06 o 5 3 2 20530.61 20003.17 202.53 o 7 3 2 28475.72 28657.39 336.45 o -8 4 2 10016.82 9824.18 231.52 o -6 4 2 23672.08 24420.53 283.11 o -4 4 2 11952.57 12349.99 148.80 o -2 4 2 16364.91 16582.60 166.78 o 0 4 2 41885.07 40031.63 1600.42 o 2 4 2 131335.20 137033.33 535.89 o 4 4 2 28724.42 30471.65 279.06 o 6 4 2 8638.57 8768.05 181.66 o 8 4 2 6158.86 5812.65 192.48 o -7 5 2 1977.99 2034.17 121.56 o -5 5 2 217.17 144.94 93.92 o -3 5 2 889.67 941.14 56.62 o -1 5 2 1406.81 1708.93 62.81 o 1 5 2 720.31 914.08 57.59 o 3 5 2 4024.18 4042.65 89.48 o 5 5 2 115.28 137.40 101.84 o 7 5 2 471.03 479.46 101.84 o -8 6 2 5338.97 5684.52 196.15 o -6 6 2 13142.10 13750.49 226.88 o -4 6 2 25984.74 26547.27 251.03 o -2 6 2 88864.80 92951.30 499.56 o 0 6 2 32428.21 31527.34 1044.24 o 2 6 2 21767.05 23770.43 226.69 o 4 6 2 14834.18 15067.69 178.18 o 6 6 2 20514.73 20581.19 278.67 o 8 6 2 13961.27 13495.20 276.93 o -7 7 2 17165.45 17331.65 286.59 o -5 7 2 19292.27 19242.14 242.72 o -3 7 2 11901.57 12114.61 151.32 o -1 7 2 45359.16 45947.11 380.90 o 1 7 2 56094.76 57084.63 409.89 o 3 7 2 63188.45 63039.13 464.77 o 5 7 2 20100.07 20060.76 252.77 o 7 7 2 10802.48 10183.05 228.81 o -6 8 2 1455.08 1575.39 111.51 o -4 8 2 3561.79 3713.34 123.30 o -2 8 2 2580.46 2800.03 92.18 o 0 8 2 2999.43 3043.49 85.97 o 2 8 2 1130.78 1258.65 74.98 o 4 8 2 221.61 415.30 82.13 o 6 8 2 2860.02 2720.41 139.91 o -7 9 2 3393.69 3661.36 169.48 o -5 9 2 4487.55 4724.44 147.45 o -3 9 2 26750.06 26313.63 265.72 o -1 9 2 20106.92 20111.58 216.25 o 1 9 2 9102.57 9119.39 146.68 o 3 9 2 9903.78 9964.87 174.89 o 5 9 2 12550.05 12383.42 220.11 o 7 9 2 5890.56 6042.62 199.24 o -6 10 2 17806.17 17979.04 296.84 o -4 10 2 12302.04 12152.87 213.74 o -2 10 2 29627.53 29981.17 292.97 o 0 10 2 27600.82 27963.35 234.54 o 2 10 2 37078.53 38656.66 362.15 o 4 10 2 40464.31 41017.43 412.59 o 6 10 2 10438.00 10703.09 240.02 o -5 11 2 3675.51 3309.64 147.45 o -3 11 2 12303.79 11971.21 208.71 o -1 11 2 9556.31 9459.12 204.85 o 1 11 2 3037.73 2988.07 133.73 o 3 11 2 3426.38 3264.61 131.03 o 5 11 2 5337.59 5174.91 171.61 o -6 12 2 2403.66 2819.75 151.51 o -4 12 2 1877.47 1819.08 121.75 o -2 12 2 4394.28 4267.40 148.22 o 0 12 2 2536.04 2625.47 115.25 o 2 12 2 5308.66 5171.82 154.41 o 4 12 2 3768.15 3590.24 149.96 o 6 12 2 1757.93 1650.38 146.68 o -5 13 2 11556.03 11232.99 242.92 o -3 13 2 15785.13 15074.27 256.25 o -1 13 2 15315.35 15283.56 278.09 o 1 13 2 20263.60 20092.26 275.96 o 3 13 2 23589.05 22878.96 303.41 o 5 13 2 11449.70 10980.02 240.02 o -4 14 2 10836.77 10495.92 240.99 o -2 14 2 10461.23 10278.51 229.20 o 0 14 2 9196.33 9199.15 174.10 o 2 14 2 6983.25 7069.56 197.50 o 4 14 2 6387.38 6105.42 194.99 o -3 15 2 118.66 -6.96 141.85 o -1 15 2 440.85 448.73 144.17 o 1 15 2 43.84 -121.94 151.70 o 3 15 2 125.47 437.14 105.32 o -2 16 2 11878.46 11882.51 270.17 o 0 16 2 10291.38 10056.55 197.70 o 2 16 2 5880.18 5816.90 197.89 o -9 1 3 6710.01 6721.90 213.54 o -7 1 3 21947.49 21540.30 285.43 o -5 1 3 20165.65 19830.79 193.83 o -3 1 3 85447.45 91096.85 448.93 o -1 1 3 13483.03 13964.80 126.58 o 1 1 3 27158.13 26919.86 211.03 o 3 1 3 32727.44 32936.77 283.69 o 5 1 3 29942.38 29333.78 294.32 o 7 1 3 17378.83 17540.55 268.23 o -8 2 3 17137.20 17142.64 288.14 o -6 2 3 21969.19 23123.61 268.81 o -4 2 3 49070.21 51681.48 394.81 o -2 2 3 87102.43 91158.70 398.87 o 0 2 3 39936.52 34863.11 211.77 o 2 2 3 32867.37 33635.77 257.41 o 4 2 3 59077.66 60632.93 438.30 o 6 2 3 25931.90 26250.82 294.13 o 8 2 3 15094.87 14911.74 280.99 o -7 3 3 171.35 393.27 82.52 o -5 3 3 556.33 520.82 64.35 o -3 3 3 98.12 264.76 45.99 o -1 3 3 52771.52 52310.52 304.95 o 1 3 3 1559.91 1511.23 62.23 o 3 3 3 22318.31 23315.13 215.09 o 5 3 3 661.73 701.51 76.14 o 7 3 3 232.96 395.97 92.18 o -8 4 3 5592.29 5397.54 186.49 o -6 4 3 13477.63 14204.63 223.59 o -4 4 3 12858.22 13706.04 157.89 o -2 4 3 16062.59 16217.74 170.45 o 0 4 3 36416.85 34145.67 614.35 o 2 4 3 24030.03 24545.56 213.35 o 4 4 3 14544.08 15010.68 167.55 o 6 4 3 5634.39 5708.29 156.53 o 8 4 3 9821.31 9684.26 237.51 o -7 5 3 17029.12 17431.95 275.38 o -5 5 3 32212.66 32837.64 327.56 o -3 5 3 49404.09 49521.70 377.62 o -1 5 3 65671.00 66178.31 407.76 o 1 5 3 80412.23 83038.42 467.09 o 3 5 3 45804.30 46884.38 374.52 o 5 5 3 26075.54 25869.15 265.14 o 7 5 3 21871.78 21820.32 309.98 o -8 6 3 5233.98 5263.04 193.25 o -6 6 3 4100.33 4088.45 141.07 o -4 6 3 1373.58 1370.74 79.62 o -2 6 3 24515.00 25228.13 239.05 o 0 6 3 26936.57 25642.81 727.69 o 2 6 3 48968.60 51633.56 393.85 o 4 6 3 4760.99 4820.29 114.02 o 6 6 3 3144.21 3391.19 134.12 o 8 6 3 2399.93 2546.87 154.02 o -7 7 3 598.35 414.91 112.28 o -5 7 3 996.00 882.20 92.18 o -3 7 3 2560.88 2560.01 87.16 o -1 7 3 10911.45 10860.20 148.42 o 1 7 3 12693.75 12767.80 160.21 o 3 7 3 10507.33 10005.45 143.59 o 5 7 3 1125.70 1149.27 100.30 o 7 7 3 797.61 964.52 118.66 o -6 8 3 11884.18 12854.18 235.96 o -4 8 3 32840.52 34148.27 350.75 o -2 8 3 57211.19 58111.38 469.02 o 0 8 3 21773.97 22300.98 362.93 o 2 8 3 43031.82 44776.19 413.95 o 4 8 3 23401.39 24504.21 269.78 o 6 8 3 27165.50 28323.07 348.24 o -7 9 3 8339.14 8584.46 229.00 o -5 9 3 4513.92 4264.50 141.85 o -3 9 3 16741.87 17131.63 220.11 o -1 9 3 26529.84 25346.59 253.74 o 1 9 3 23725.49 24036.73 242.15 o 3 9 3 22850.48 22677.97 252.58 o 5 9 3 12594.71 12825.39 223.01 o 7 9 3 4114.51 4177.54 174.31 o -6 10 3 98.75 -94.89 133.54 o -4 10 3 290.52 195.96 119.43 o -2 10 3 20.68 17.97 113.63 o 0 10 3 3244.89 3431.16 127.18 o 2 10 3 10031.93 10232.13 187.07 o 4 10 3 521.81 516.37 102.81 o 6 10 3 262.17 20.87 151.70 o -5 11 3 24255.93 23738.93 315.00 o -3 11 3 18834.09 18776.59 254.51 o -1 11 3 15120.81 15224.23 257.99 o 1 11 3 14498.59 15079.29 247.56 o 3 11 3 21321.28 20128.97 265.53 o 5 11 3 10064.68 9993.27 219.92 o -6 12 3 7679.80 7720.82 224.75 o -4 12 3 16488.64 15569.18 261.28 o -2 12 3 11358.61 11065.25 216.06 o 0 12 3 23355.33 24930.55 259.98 o 2 12 3 27366.23 26411.42 306.88 o 4 12 3 13777.17 13429.69 246.40 o 6 12 3 5608.05 5589.83 206.01 o -5 13 3 1949.22 1936.00 145.71 o -3 13 3 3913.63 3733.25 148.42 o -1 13 3 37.92 -170.84 170.84 o 1 13 3 31.21 109.38 142.62 o 3 13 3 429.10 530.86 106.29 o 5 13 3 629.56 725.86 123.49 o -4 14 3 9673.85 9609.86 237.12 o -2 14 3 7961.39 8116.99 217.80 o 0 14 3 4528.13 4759.30 304.37 o 2 14 3 3307.82 3294.37 153.83 o 4 14 3 6397.28 6303.51 197.12 o -3 15 3 13052.13 12458.98 265.34 o -1 15 3 11834.13 11410.59 297.42 o 1 15 3 23630.63 23791.30 363.12 o 3 15 3 10062.15 10082.94 239.44 o -2 16 3 3669.84 3438.54 186.10 o 0 16 3 2122.03 2401.39 136.78 o -8 0 4 15796.23 15152.92 273.26 o -6 0 4 41363.99 39841.88 375.49 o -4 0 4 92265.99 95458.56 535.70 o -2 0 4 52348.03 52654.89 310.94 o 0 0 4 1620.01 1584.42 66.58 o 2 0 4 79609.06 80919.60 411.05 o 4 0 4 65053.21 64666.69 461.49 o 6 0 4 47977.03 45549.78 414.14 o 8 0 4 16806.49 16267.79 292.78 o -9 1 4 6403.04 6455.02 215.86 o -7 1 4 1545.78 1383.49 110.54 o -5 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