#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/49/2014973.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_2014973_Fobs loop_ _publ_author_name 'D\"ur\"ust, Ya\,sar' 'Altu\(g, Cevher' 'Bozkurt, \,Cetin' 'Fronczek, Frank R.' _publ_section_title ; Bis(3-phenyl-1,2,4-thiadiazole-5-thiolato)mercury(II) ; _journal_coeditor_code EM1000 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m442 _journal_page_last m444 _journal_volume 61 _journal_year 2005 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.871 _cell_angle_gamma 90.000 _cell_length_a 23.0661 _cell_length_b 5.0026 _cell_length_c 8.0220 _exptl_crystal_F_000 556.00 _reflns_d_resolution_high 0.7507 _[local]_cod_data_source_file em1000Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PhSSHg1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 295.21 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' 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 -5 0 7999.79 8013.34 433.59 o 3 -5 0 8798.67 9081.77 681.23 o 5 -5 0 4050.36 4147.08 264.72 o 7 -5 0 5710.44 5656.04 409.65 o 9 -5 0 6077.12 5822.12 489.54 o 0 -4 0 5934.50 5996.90 253.32 o 2 -4 0 11428.84 11901.10 463.63 o 4 -4 0 15004.46 16242.64 651.08 o 6 -4 0 13927.10 14990.93 535.73 o 8 -4 0 8505.80 8869.30 342.30 o 10 -4 0 4185.30 4141.17 202.28 o 12 -4 0 6147.57 6257.66 325.67 o 1 -3 0 25965.22 27244.04 708.95 o 3 -3 0 15393.38 16712.16 472.92 o 5 -3 0 9969.57 10659.94 326.07 o 7 -3 0 12924.45 13253.16 406.09 o 9 -3 0 17794.19 19442.81 713.85 o 11 -3 0 15784.01 16733.97 787.11 o 13 -3 0 7816.34 8085.55 414.14 o 15 -3 0 7173.95 6198.26 476.79 o 0 -2 0 28005.39 28544.30 941.63 o 2 -2 0 22313.91 23201.99 656.71 o 4 -2 0 29807.13 32722.37 1052.46 o 6 -2 0 26715.33 27144.38 1035.24 o 8 -2 0 17703.04 17802.06 831.92 o 10 -2 0 24756.40 25172.14 855.77 o 12 -2 0 14811.65 14618.41 471.07 o 14 -2 0 11390.66 11306.56 374.67 o 16 -2 0 9958.67 10482.80 472.03 o 18 -2 0 6231.91 6807.95 269.71 o 20 -2 0 6423.36 6936.75 352.81 o 22 -2 0 5273.14 6023.46 309.94 o 24 -2 0 4508.07 4336.10 326.51 o 26 -2 0 3528.98 3241.98 261.58 o 1 -1 0 22123.99 22295.35 617.83 o 3 -1 0 35181.02 36635.43 1311.76 o 5 -1 0 87150.34 94420.88 2884.56 o 7 -1 0 30731.82 31240.60 923.00 o 9 -1 0 18052.86 17528.81 519.12 o 11 -1 0 19140.30 19015.98 540.11 o 13 -1 0 14914.52 14741.97 414.20 o 15 -1 0 17077.28 17016.98 572.44 o 17 -1 0 9543.37 9774.18 311.96 o 19 -1 0 8747.84 9227.68 337.56 o 21 -1 0 6215.79 6277.08 278.05 o 23 -1 0 4055.07 4000.00 259.94 o 25 -1 0 4849.54 5014.93 308.31 o 27 -1 0 3262.09 3465.33 291.85 o 4 0 0 5462.78 5075.04 182.60 o 6 0 0 28328.38 27430.20 1099.40 o 8 0 0 33153.12 31899.65 1180.71 o 10 0 0 31439.35 30433.15 993.73 o 12 0 0 15203.37 14665.04 428.39 o 14 0 0 20727.28 21034.47 602.90 o 16 0 0 10622.02 11031.77 357.17 o 18 0 0 7781.12 7730.79 287.88 o 20 0 0 11812.91 12371.89 405.04 o 22 0 0 5573.53 5821.40 277.14 o 24 0 0 2718.84 2745.28 170.92 o 26 0 0 3638.64 3552.41 309.86 o 28 0 0 2626.39 2261.45 253.02 o 1 1 0 23543.91 24868.70 555.04 o 3 1 0 38886.55 40624.42 1439.27 o 5 1 0 85484.61 89781.74 2887.92 o 9 1 0 19484.72 18927.00 708.77 o 11 1 0 21739.69 21275.95 572.05 o 13 1 0 14448.91 13603.14 383.55 o 15 1 0 15935.12 15491.02 530.59 o 17 1 0 10034.34 10215.70 343.39 o 19 1 0 9507.11 10128.51 317.21 o 21 1 0 6007.67 6391.39 251.63 o 23 1 0 3924.79 3751.39 207.27 o 25 1 0 4362.34 4007.77 214.24 o 27 1 0 3220.98 2899.80 175.69 o 0 2 0 26489.24 26965.79 954.84 o 2 2 0 20122.79 19733.28 431.99 o 4 2 0 31447.52 30018.37 772.96 o 6 2 0 28958.06 29160.61 780.02 o 8 2 0 18746.76 17941.76 442.55 o 10 2 0 23076.59 22220.78 620.74 o 12 2 0 12564.22 11978.34 346.04 o 14 2 0 12693.05 12651.64 327.90 o 16 2 0 11038.57 10869.76 303.83 o 18 2 0 6106.28 6240.00 181.74 o 20 2 0 5502.33 5812.09 193.66 o 22 2 0 5470.55 5402.56 186.65 o 24 2 0 5006.62 4989.79 205.20 o 26 2 0 3271.04 3004.72 205.28 o 1 3 0 26115.55 25967.91 533.98 o 3 3 0 15291.18 14577.21 411.94 o 5 3 0 9648.13 9403.71 317.83 o 7 3 0 11705.06 10561.40 274.79 o 9 3 0 18866.53 18259.04 593.43 o 11 3 0 16680.58 16294.71 357.58 o 13 3 0 8101.37 8043.98 206.39 o 15 3 0 6417.81 6454.05 175.20 o 17 3 0 6136.40 6048.45 160.08 o 19 3 0 5910.53 5702.52 164.39 o 21 3 0 5378.90 5000.38 179.66 o 23 3 0 3260.70 3065.16 153.79 o 25 3 0 2018.59 1982.43 150.73 o 0 4 0 6838.89 6957.32 232.27 o 2 4 0 11253.68 11092.11 319.84 o 4 4 0 14469.00 13965.13 488.53 o 6 4 0 13615.87 13282.83 363.94 o 8 4 0 8925.23 9010.41 333.61 o 10 4 0 4607.43 4565.69 204.55 o 12 4 0 5749.14 5776.96 165.53 o 14 4 0 7271.71 7011.37 223.24 o 16 4 0 8142.70 8043.46 271.73 o 18 4 0 4800.19 4955.30 221.27 o 20 4 0 2649.25 2360.23 158.47 o 22 4 0 2340.24 2025.93 157.69 o 1 5 0 7163.48 7538.38 336.52 o 3 5 0 9410.80 10070.34 316.18 o 5 5 0 5090.96 5147.31 191.02 o 7 5 0 5346.11 5305.29 220.32 o 9 5 0 5278.26 5545.27 225.41 o 11 5 0 6268.19 6216.54 238.37 o 13 5 0 5074.58 5050.10 257.88 o 15 5 0 3187.91 2645.30 174.23 o 17 5 0 3165.39 2726.52 340.77 o 19 5 0 2174.03 2203.39 289.43 o 0 6 0 3655.52 4183.45 422.40 o 2 6 0 5195.68 5223.44 384.81 o 4 6 0 3629.01 3538.01 294.86 o 6 6 0 2912.71 2984.37 178.22 o 8 6 0 4839.69 4727.23 240.97 o 10 6 0 3743.68 3437.79 205.70 o 12 6 0 3411.23 2645.33 317.06 o -11 -5 1 3057.68 2880.37 227.21 o -9 -5 1 3126.37 2965.82 230.53 o -7 -5 1 2870.80 3051.59 207.12 o -5 -5 1 4431.88 4711.60 190.92 o -3 -5 1 7181.76 7021.59 203.08 o -1 -5 1 1588.69 1648.04 78.46 o 1 -5 1 2676.38 2682.41 100.08 o 3 -5 1 4598.34 4629.56 164.61 o 5 -5 1 3980.02 3863.69 330.87 o 7 -5 1 2111.03 2215.16 483.33 o -14 -4 1 3060.96 3019.03 185.97 o -12 -4 1 4971.16 4967.29 196.17 o -10 -4 1 8542.21 8562.08 392.54 o -8 -4 1 11085.22 11546.68 417.11 o -6 -4 1 2823.06 3006.10 145.81 o -4 -4 1 3748.39 4063.51 154.36 o -2 -4 1 8872.50 9293.72 257.33 o 0 -4 1 8255.73 8701.87 316.70 o 2 -4 1 4609.59 4849.95 159.98 o 4 -4 1 2348.62 2402.43 82.92 o 6 -4 1 4088.73 4613.52 164.26 o 8 -4 1 4993.48 5306.60 202.80 o 10 -4 1 5281.63 5422.24 258.46 o 12 -4 1 2866.25 2450.52 179.37 o -17 -3 1 7829.62 7491.40 576.71 o -15 -3 1 13666.70 13416.29 577.00 o -13 -3 1 6878.36 7628.75 275.15 o -11 -3 1 5483.35 5608.47 498.83 o -9 -3 1 6157.99 6267.77 201.44 o -7 -3 1 12610.00 13433.09 423.02 o -5 -3 1 12352.71 12728.63 315.53 o -3 -3 1 11227.86 11974.13 332.61 o -1 -3 1 6317.19 6410.79 164.95 o 1 -3 1 5357.87 5407.60 160.34 o 3 -3 1 9188.96 9541.01 249.13 o 5 -3 1 10024.86 10356.96 321.51 o 7 -3 1 5344.34 5456.59 196.87 o 9 -3 1 3781.56 4056.98 215.87 o 11 -3 1 4261.36 4582.63 237.51 o 13 -3 1 4576.70 4739.34 183.35 o 15 -3 1 4146.65 3797.90 163.85 o 17 -3 1 1841.05 1902.75 136.88 o 19 -3 1 1231.32 1160.44 209.76 o -22 -2 1 2937.49 2783.95 184.84 o -20 -2 1 6256.24 6172.53 237.77 o -18 -2 1 9279.94 9255.99 303.19 o -16 -2 1 8393.16 9057.48 472.92 o -12 -2 1 15876.22 16326.47 731.78 o -8 -2 1 5119.16 5208.48 227.29 o -4 -2 1 15375.39 15053.59 360.25 o -2 -2 1 14304.12 13983.29 376.09 o 0 -2 1 11351.31 11118.78 270.03 o 2 -2 1 13368.40 13817.79 401.97 o 4 -2 1 16759.23 16835.06 365.25 o 6 -2 1 6546.31 6189.83 181.40 o 8 -2 1 6919.30 6772.60 229.51 o 10 -2 1 6833.45 6796.06 249.86 o 12 -2 1 3835.78 3762.99 133.58 o 14 -2 1 5355.43 5399.86 480.34 o 16 -2 1 3442.62 3833.72 172.20 o 18 -2 1 3197.84 3339.79 167.74 o 20 -2 1 2909.23 2978.62 197.99 o 22 -2 1 1803.68 2009.41 194.88 o 24 -2 1 1444.39 1461.88 175.48 o -29 -1 1 2618.73 2930.96 294.26 o -27 -1 1 2729.27 2032.09 272.41 o -25 -1 1 3074.43 3338.38 188.49 o -23 -1 1 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