#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:46:20 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181288 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/66/2236681.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_2236681_Fobs loop_ _publ_author_name 'Warad, Ismail' 'Hadda, Taibi Ben' 'Hammouti, Belkheir' 'Haddad, Salim F.' _publ_section_title ; (2,9-Dimethyl-1,10-phenanthroline-\k^2^N,N')bis(thiocyanato-\kS)mercury(II) ; _journal_coeditor_code VN2049 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1259 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 77.205 _cell_angle_beta 84.015 _cell_angle_gamma 89.802 _cell_length_a 8.1593 _cell_length_b 11.2985 _cell_length_c 18.9456 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.8401 _cod_data_source_file vn2049Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' exp_434 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 368.49 _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' 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 4449.86 4422.12 92.40 o 3 0 0 4527.40 4536.27 130.85 o 4 0 0 23977.33 24083.06 1380.92 o 5 0 0 26191.29 26783.97 517.79 o 6 0 0 259.29 243.36 47.18 o 7 0 0 18.91 11.80 46.93 o 8 0 0 84.58 25.62 53.07 o 9 0 0 1212.15 931.63 169.56 o -9 1 0 479.77 554.00 129.07 o -8 1 0 186.28 245.17 88.03 o -7 1 0 609.02 781.06 137.40 o -6 1 0 13481.34 14406.13 551.55 o -5 1 0 192.98 161.80 53.88 o -4 1 0 7997.35 7820.78 297.59 o -3 1 0 1356.68 1357.69 44.18 o -2 1 0 5267.60 5470.54 136.87 o 1 1 0 12136.55 12246.08 336.24 o 2 1 0 9137.19 9304.04 237.81 o 3 1 0 17794.65 17641.71 408.04 o 4 1 0 32351.71 32953.81 1881.08 o 5 1 0 4406.67 4445.07 135.22 o 6 1 0 63.40 69.96 30.04 o 7 1 0 123.41 133.50 43.28 o 8 1 0 5889.51 5411.72 364.72 o 9 1 0 368.33 408.43 122.49 o -9 2 0 24.73 27.04 64.48 o -8 2 0 652.81 515.50 115.74 o -7 2 0 5016.20 5145.82 350.92 o -6 2 0 1794.45 2171.84 206.29 o -5 2 0 6312.48 6347.99 325.61 o -4 2 0 481.98 553.80 82.51 o -3 2 0 29163.49 28541.23 1408.39 o -2 2 0 58761.89 59056.47 1878.85 o -1 2 0 19217.11 19621.11 482.01 o 0 2 0 20014.96 19538.58 1088.96 o 1 2 0 784.89 913.29 32.41 o 2 2 0 109904.71 103879.59 1572.30 o 3 2 0 6780.33 6706.00 160.88 o 4 2 0 25010.34 24495.88 478.49 o 5 2 0 1798.15 1811.73 80.32 o 6 2 0 169.11 179.89 33.26 o 7 2 0 4831.65 4808.61 208.81 o 8 2 0 18.59 59.61 39.38 o 9 2 0 1433.81 1810.77 225.70 o -9 3 0 65.66 62.09 66.40 o -8 3 0 723.15 676.62 116.98 o -7 3 0 4717.52 4523.27 198.13 o -6 3 0 8077.45 7766.59 295.80 o -5 3 0 55.11 87.36 28.39 o -4 3 0 7411.84 7713.77 216.28 o -3 3 0 543.84 682.12 47.01 o 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0 2831.32 2930.69 169.14 o -6 5 0 229.55 218.70 126.58 o -5 5 0 3181.38 3397.80 287.56 o -4 5 0 23292.59 24535.82 514.74 o -3 5 0 1867.16 1826.82 168.58 o -2 5 0 805.34 679.50 93.41 o -1 5 0 1764.40 1933.35 141.69 o 0 5 0 28513.32 27369.15 674.88 o 1 5 0 27908.08 26402.63 647.62 o 2 5 0 4034.27 4243.69 137.92 o 3 5 0 48.12 29.58 17.41 o 4 5 0 539.27 490.67 50.41 o 5 5 0 9481.20 9553.75 318.36 o 6 5 0 456.52 485.27 75.96 o 7 5 0 562.83 671.21 62.35 o 8 5 0 129.10 127.31 37.67 o -8 6 0 1428.01 1383.70 230.15 o -7 6 0 55.37 66.48 47.41 o -6 6 0 1176.60 1131.76 107.35 o -5 6 0 6778.38 7174.90 405.68 o -4 6 0 4329.68 4582.37 302.06 o -3 6 0 5852.40 5911.01 319.44 o -2 6 0 3.08 10.11 41.26 o -1 6 0 18676.72 17394.02 538.96 o 0 6 0 9842.90 9410.74 345.39 o 1 6 0 20363.87 19608.71 549.92 o 2 6 0 910.06 844.95 64.78 o 3 6 0 1458.78 1453.53 73.46 o 4 6 0 14241.72 14700.18 536.28 o 5 6 0 108.53 151.62 34.56 o 6 6 0 620.46 749.86 73.78 o 7 6 0 2.92 24.73 25.86 o 8 6 0 593.22 470.12 78.42 o -8 7 0 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0 677.92 801.34 151.60 o -4 9 0 5.54 107.56 68.27 o -3 9 0 6665.57 6847.02 388.72 o -2 9 0 5340.72 5371.07 325.95 o -1 9 0 3107.53 2916.74 228.52 o 0 9 0 62.33 85.82 55.43 o 1 9 0 233.10 279.91 70.82 o 2 9 0 4763.64 4844.68 195.28 o 3 9 0 3963.93 4292.26 213.17 o 4 9 0 453.88 465.75 60.64 o 5 9 0 30.10 96.21 43.96 o 6 9 0 18.09 -1.36 60.49 o -6 10 0 941.32 942.83 178.36 o -5 10 0 56.35 14.04 61.86 o -4 10 0 3195.63 2853.94 268.29 o -3 10 0 364.41 548.94 126.08 o -2 10 0 4691.44 4623.88 317.44 o -1 10 0 177.74 241.68 78.98 o 0 10 0 628.81 427.58 91.42 o 1 10 0 5715.70 5704.07 320.41 o 2 10 0 80.24 80.48 36.97 o 3 10 0 2059.04 2181.64 135.99 o 4 10 0 15.48 20.30 37.26 o 5 10 0 294.94 433.65 106.56 o 6 10 0 591.01 764.06 147.90 o -5 11 0 806.59 956.29 180.46 o -4 11 0 185.04 213.23 75.03 o -3 11 0 4988.03 4760.65 346.08 o -2 11 0 354.20 272.93 91.51 o -1 11 0 468.22 503.06 109.61 o 0 11 0 1574.50 1581.87 181.81 o 1 11 0 1126.14 988.53 144.42 o 2 11 0 2266.51 2398.20 151.03 o 3 11 0 0.02 -7.80 30.40 o 4 11 0 222.19 323.02 101.03 o 5 11 0 292.14 341.06 105.47 o -4 12 0 2571.28 2341.81 260.95 o -3 12 0 74.21 -5.24 62.24 o -2 12 0 28.66 -43.43 60.92 o -1 12 0 133.47 119.87 62.51 o 0 12 0 2024.81 2054.75 219.74 o 1 12 0 1767.01 1932.95 206.51 o 2 12 0 109.92 142.09 66.56 o 3 12 0 225.35 245.60 56.16 o -1 13 0 1347.53 1198.41 177.21 o 0 13 0 538.78 639.47 132.53 o 1 13 0 319.39 224.71 76.77 o -3 -12 1 44.74 64.46 76.02 o -2 -12 1 1303.70 1400.18 126.22 o -1 -12 1 1464.88 1414.95 182.34 o 0 -12 1 517.04 648.83 126.46 o 1 -12 1 29.67 -50.89 50.89 o 2 -12 1 136.91 143.35 75.31 o 3 -12 1 3111.61 3560.28 311.22 o -4 -11 1 19.66 22.88 63.24 o -3 -11 1 1295.85 1320.41 114.09 o -2 -11 1 39.10 62.33 55.37 o -1 -11 1 2476.36 2388.11 219.02 o 0 -11 1 227.00 241.79 80.87 o 1 -11 1 151.95 74.22 46.49 o 2 -11 1 3054.01 2831.57 260.19 o 3 -11 1 24.63 -20.19 51.02 o 4 -11 1 1389.08 1251.75 184.81 o 5 -11 1 30.26 210.29 115.26 o -5 -10 1 6.29 49.41 67.50 o -4 -10 1 965.58 1023.67 97.35 o -3 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