#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:11:31 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180978 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/58/2205881.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_2205881_Fobs loop_ _publ_author_name 'Ramezanipour, Farshid' 'Aghabozorg, Hossein' 'Soleimannejad, Janet' _publ_section_title ; Dichlorobis(1,10-phenanthroline)mercury(II) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1194 _journal_page_last m1196 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.694 _cell_angle_gamma 90.000 _cell_length_a 9.5847 _cell_length_b 14.9535 _cell_length_c 14.5082 _exptl_crystal_F_000 1208.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file cf6415Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hg in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 470.12 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 83917.96 67284.33 2072.80 o 3 0 0 12594.43 12523.14 394.03 o 4 0 0 57580.75 54495.59 785.20 o 5 0 0 31805.75 31759.38 222.50 o 6 0 0 19550.21 20374.43 383.27 o 7 0 0 9522.94 9259.40 407.67 o 8 0 0 4500.60 4305.02 146.42 o 9 0 0 4214.44 3976.24 78.42 o 10 0 0 4340.28 4610.75 90.06 o 11 0 0 7663.05 7774.45 163.64 o 12 0 0 1043.81 1006.26 78.95 o 1 1 0 94398.34 64322.70 3569.10 o 2 1 0 9421.21 10174.44 123.69 o 3 1 0 34034.84 33215.65 374.23 o 4 1 0 3622.27 3564.90 88.49 o 5 1 0 31369.50 30261.33 355.54 o 6 1 0 24641.76 25218.12 126.40 o 7 1 0 7531.76 7592.22 68.06 o 8 1 0 5349.06 5417.96 91.16 o 9 1 0 6498.42 6706.47 122.45 o 10 1 0 8362.25 8675.28 131.15 o 11 1 0 1747.63 1665.39 89.00 o 12 1 0 3221.85 3197.48 118.43 o 0 2 0 56639.79 42524.71 5412.40 o 1 2 0 1436.25 1556.07 15.12 o 2 2 0 47931.86 45294.84 522.12 o 3 2 0 5622.16 6018.69 49.99 o 4 2 0 65869.77 62310.10 1151.36 o 5 2 0 4810.21 4611.09 75.62 o 6 2 0 17679.78 17697.16 191.83 o 7 2 0 13355.48 13367.03 110.23 o 8 2 0 9448.39 9558.72 79.81 o 9 2 0 7115.26 7130.47 121.47 o 10 2 0 3855.79 3858.80 76.16 o 11 2 0 7530.73 7474.51 210.29 o 12 2 0 1015.51 979.08 55.31 o 1 3 0 35891.38 34785.81 986.34 o 2 3 0 8864.60 9529.15 104.38 o 3 3 0 39507.36 40682.42 536.42 o 4 3 0 2251.05 2409.49 31.23 o 5 3 0 36096.11 36379.73 395.78 o 6 3 0 11561.51 11458.86 82.96 o 7 3 0 16039.14 16362.94 162.77 o 8 3 0 5713.62 5540.63 97.72 o 9 3 0 12628.93 12579.94 110.31 o 10 3 0 7001.61 7304.23 103.60 o 11 3 0 1480.43 1416.09 65.47 o 12 3 0 6241.99 6807.53 112.16 o 0 4 0 17117.23 16202.93 588.16 o 1 4 0 34.52 78.76 8.37 o 2 4 0 9254.50 9435.29 98.00 o 3 4 0 515.00 569.39 41.09 o 4 4 0 42432.00 43667.71 614.83 o 5 4 0 646.87 532.15 27.76 o 6 4 0 20387.41 20737.71 402.99 o 7 4 0 4015.66 3813.99 49.58 o 8 4 0 8894.48 8848.25 100.13 o 9 4 0 7064.64 6887.12 71.36 o 10 4 0 3550.74 3302.78 58.49 o 11 4 0 8814.69 9097.91 431.36 o 12 4 0 39.50 56.06 45.22 o 1 5 0 6473.16 6407.07 166.02 o 2 5 0 572.21 536.59 18.06 o 3 5 0 27440.90 28464.21 590.08 o 4 5 0 818.33 843.68 23.00 o 5 5 0 26339.30 28373.23 642.91 o 6 5 0 1882.88 1774.08 87.23 o 7 5 0 8168.07 8142.31 161.09 o 8 5 0 2578.58 2455.49 103.67 o 9 5 0 5226.54 5186.59 63.10 o 10 5 0 3531.35 3234.27 87.69 o 11 5 0 841.34 722.07 53.79 o 0 6 0 16888.69 17327.29 374.65 o 1 6 0 13.29 66.25 12.08 o 2 6 0 16032.34 16060.31 289.00 o 3 6 0 2064.57 2075.12 50.51 o 4 6 0 17976.79 19281.18 163.27 o 5 6 0 914.12 910.25 53.87 o 6 6 0 3728.87 3841.59 194.76 o 7 6 0 3342.17 3148.13 48.48 o 8 6 0 3051.48 2900.39 71.05 o 9 6 0 3265.76 3014.23 123.35 o 10 6 0 1979.06 1849.95 85.35 o 11 6 0 931.75 814.16 44.56 o 1 7 0 7550.33 7477.78 211.54 o 2 7 0 79.47 104.62 10.38 o 3 7 0 3880.15 3735.90 77.70 o 4 7 0 450.87 341.10 21.18 o 5 7 0 1308.98 1239.91 29.42 o 6 7 0 549.93 430.56 23.72 o 7 7 0 3089.34 3021.98 107.95 o 8 7 0 840.46 750.91 31.51 o 9 7 0 209.61 235.60 28.85 o 10 7 0 497.83 444.74 37.19 o 11 7 0 523.78 460.19 39.47 o 0 8 0 5880.58 6236.66 80.52 o 1 8 0 195.21 204.15 13.17 o 2 8 0 4597.91 4405.65 94.19 o 3 8 0 2632.62 2457.26 59.88 o 4 8 0 359.80 375.72 20.10 o 5 8 0 6.99 38.33 16.28 o 6 8 0 219.08 197.81 20.64 o 7 8 0 313.73 258.87 23.33 o 8 8 0 19.35 26.78 19.86 o 9 8 0 9.36 2.62 21.04 o 10 8 0 11.48 -2.70 27.90 o 11 8 0 53.67 80.76 77.51 o 1 9 0 1255.19 1301.40 49.26 o 2 9 0 199.47 226.76 46.93 o 3 9 0 468.67 413.12 23.37 o 4 9 0 2800.67 2585.17 37.73 o 5 9 0 2272.12 2291.21 42.54 o 6 9 0 794.92 699.00 29.21 o 7 9 0 794.00 770.29 31.48 o 8 9 0 1.88 16.98 21.35 o 9 9 0 874.45 767.06 40.72 o 10 9 0 475.19 447.00 48.33 o 0 10 0 342.26 449.28 34.11 o 1 10 0 1666.73 1765.97 51.07 o 2 10 0 425.37 457.24 39.69 o 3 10 0 49.70 56.13 21.92 o 4 10 0 1946.38 1912.15 55.56 o 5 10 0 147.81 157.66 33.10 o 6 10 0 156.45 115.39 23.30 o 7 10 0 1308.99 1101.53 55.36 o 8 10 0 1035.07 864.70 40.09 o 9 10 0 200.31 233.31 30.55 o 10 10 0 383.42 363.83 46.20 o 1 11 0 2243.48 2434.68 78.32 o 2 11 0 77.58 43.72 15.13 o 3 11 0 2429.85 2125.91 73.97 o 4 11 0 19.84 8.10 17.59 o 5 11 0 3765.34 3273.30 46.97 o 6 11 0 2269.30 1939.50 58.64 o 7 11 0 964.21 840.02 45.06 o 8 11 0 505.50 412.00 33.20 o 9 11 0 1051.74 947.55 44.18 o 10 11 0 1048.75 863.58 55.72 o 0 12 0 16961.28 18969.44 761.51 o 1 12 0 2614.83 2675.35 112.19 o 2 12 0 2911.64 2889.41 71.64 o 3 12 0 3197.52 3046.86 59.57 o 4 12 0 6637.76 6287.80 168.86 o 5 12 0 3467.08 3173.94 57.39 o 6 12 0 900.19 720.05 29.13 o 7 12 0 2641.39 2115.62 79.63 o 8 12 0 247.62 154.35 21.05 o 9 12 0 566.97 447.52 44.79 o 1 13 0 32083.90 34888.50 876.94 o 2 13 0 1407.32 1267.05 38.68 o 3 13 0 4484.25 4361.80 217.01 o 4 13 0 1962.41 1959.37 52.04 o 5 13 0 6853.81 6396.45 186.78 o 6 13 0 3739.77 3364.23 154.51 o 7 13 0 817.10 609.12 42.07 o 8 13 0 105.86 72.40 23.79 o 9 13 0 652.18 596.13 48.23 o 0 14 0 24874.85 29719.39 2097.21 o 1 14 0 343.19 379.79 28.25 o 2 14 0 11305.49 12070.43 606.55 o 3 14 0 911.60 927.29 42.55 o 4 14 0 9724.75 9912.14 224.39 o 5 14 0 3643.11 3291.33 146.46 o 6 14 0 3782.77 3201.11 207.07 o 7 14 0 4879.51 4237.33 163.79 o 8 14 0 2573.08 2142.02 321.54 o 1 15 0 12989.68 14478.56 836.01 o 2 15 0 206.87 259.88 27.48 o 3 15 0 8587.89 9420.96 163.75 o 4 15 0 1670.38 1540.51 51.81 o 5 15 0 7830.69 7613.99 350.26 o 6 15 0 1997.16 1656.83 84.32 o 7 15 0 1890.18 1528.50 154.90 o 0 16 0 12316.34 13653.28 1428.28 o 1 16 0 107.82 119.39 26.66 o 2 16 0 10541.24 11162.74 510.28 o 3 16 0 362.50 424.15 38.18 o 4 16 0 9728.10 10127.74 167.00 o 5 16 0 1233.72 1019.39 73.71 o 6 16 0 6758.32 6098.73 233.58 o 1 17 0 8799.80 9372.36 675.44 o 2 17 0 29.56 104.76 28.69 o 3 17 0 7984.61 8473.79 462.45 o 4 17 0 283.68 252.13 36.01 o 5 17 0 8020.58 8251.65 515.15 o 0 18 0 6627.88 7173.24 883.53 o 1 18 0 51.95 52.54 27.33 o 2 18 0 9889.79 11067.51 338.71 o 3 18 0 811.47 764.28 48.19 o 4 18 0 10188.32 10408.50 698.34 o 1 19 0 6140.87 6497.19 337.51 o 2 19 0 720.53 669.30 47.92 o -12 1 1 16.42 -19.75 31.86 o -11 1 1 188.40 211.00 35.01 o -10 1 1 396.18 363.42 29.21 o -9 1 1 58.69 69.25 20.72 o -8 1 1 67.37 44.80 18.10 o -7 1 1 1987.47 2049.10 35.64 o -6 1 1 1215.94 1224.30 30.87 o -5 1 1 2621.06 2553.23 41.85 o -4 1 1 202.46 198.05 17.92 o -3 1 1 2888.81 2874.61 44.75 o -2 1 1 3257.47 3335.96 98.83 o -1 1 1 2353.46 2270.68 47.38 o 0 1 1 595.69 818.23 23.34 o 1 1 1 2336.41 2497.06 82.92 o 2 1 1 2722.83 3234.56 28.94 o 3 1 1 253.67 375.90 14.78 o 4 1 1 8518.00 8613.19 190.08 o 5 1 1 2839.55 3020.12 39.92 o 6 1 1 836.05 784.05 26.77 o 7 1 1 1053.59 1025.63 31.82 o 8 1 1 1111.32 973.54 53.87 o 9 1 1 692.97 667.69 35.43 o 10 1 1 16.84 3.83 21.67 o 11 1 1 89.75 96.82 25.63 o 12 1 1 56.41 17.13 37.04 o -12 2 1 1153.20 1110.30 57.83 o -11 2 1 220.68 176.55 35.53 o -10 2 1 1199.40 1138.18 64.59 o -9 2 1 1573.51 1550.85 37.13 o -8 2 1 216.38 179.04 19.77 o -7 2 1 891.94 759.03 25.11 o -6 2 1 3754.90 3686.51 107.05 o -5 2 1 401.40 300.44 16.25 o -4 2 1 1092.11 1011.55 19.66 o -3 2 1 85.93 121.22 12.66 o -2 2 1 19839.65 20740.53 573.50 o -1 2 1 4308.54 4154.86 130.97 o 0 2 1 2780.90 3206.61 118.04 o 1 2 1 1170.94 1259.93 24.50 o 2 2 1 464.85 499.92 12.91 o 3 2 1 25506.50 25477.00 260.31 o 4 2 1 804.13 960.86 22.60 o 5 2 1 6977.00 6611.09 117.45 o 6 2 1 3745.19 3615.47 64.77 o 7 2 1 2237.26 2106.73 52.83 o 8 2 1 612.52 572.81 32.55 o 9 2 1 1336.59 1314.39 38.73 o 10 2 1 1651.13 1558.60 50.97 o 11 2 1 96.19 29.86 29.68 o 12 2 1 275.24 237.86 41.47 o -12 3 1 73.17 44.67 37.32 o -11 3 1 2632.37 2527.21 68.51 o -10 3 1 312.26 298.25 31.66 o -9 3 1 579.55 518.61 33.89 o -8 3 1 1142.82 953.05 29.72 o -7 3 1 2622.91 2231.01 96.55 o -6 3 1 2384.01 2281.62 49.53 o -5 3 1 4940.29 4651.67 111.68 o -4 3 1 8597.44 9046.20 219.40 o -3 3 1 5934.92 5979.51 151.46 o -2 3 1 5228.32 4935.78 147.31 o -1 3 1 3803.24 3675.24 151.25 o 0 3 1 67686.05 62779.62 2156.23 o 1 3 1 38.41 105.16 12.20 o 2 3 1 17127.47 18057.53 744.02 o 3 3 1 842.36 879.97 19.35 o 4 3 1 27905.79 29353.44 222.94 o 5 3 1 3003.54 2990.77 40.04 o 6 3 1 7802.76 8065.38 128.25 o 7 3 1 2349.84 2156.45 56.56 o 8 3 1 4336.45 4190.91 88.68 o 9 3 1 283.92 334.33 26.82 o 10 3 1 1043.68 895.86 36.27 o 11 3 1 1240.99 1098.70 47.11 o 12 3 1 56.07 62.91 35.48 o -12 4 1 2564.58 2632.47 74.08 o -11 4 1 11.39 -4.91 31.42 o -10 4 1 2596.20 2288.89 98.28 o -9 4 1 1711.78 1503.37 36.28 o -8 4 1 5583.89 5199.25 153.11 o -7 4 1 1295.35 1087.90 29.89 o -6 4 1 16999.22 17691.80 443.60 o -5 4 1 10849.93 10759.73 531.65 o -4 4 1 8196.42 8423.31 425.98 o -3 4 1 13180.83 13332.82 168.03 o -2 4 1 20883.64 20356.25 207.61 o -1 4 1 48844.84 45097.46 1979.10 o 0 4 1 13195.67 13528.26 425.62 o 1 4 1 15666.75 15779.67 299.55 o 2 4 1 635.14 666.50 36.94 o 3 4 1 26995.58 28579.35 748.17 o 4 4 1 56.08 53.79 13.87 o 5 4 1 33791.52 35779.56 617.43 o 6 4 1 3587.37 3558.70 51.80 o 7 4 1 6098.24 6053.09 90.54 o 8 4 1 839.28 716.47 37.29 o 9 4 1 7321.38 7121.29 75.05 o 10 4 1 3030.99 2805.93 84.63 o 11 4 1 650.30 510.18 53.26 o -11 5 1 7224.51 7515.01 213.17 o -10 5 1 1877.85 1787.36 147.91 o -9 5 1 5696.75 5411.75 71.48 o -8 5 1 1078.18 962.36 33.81 o -7 5 1 11272.23 11264.93 309.13 o -6 5 1 14176.58 14034.13 511.35 o -5 5 1 7076.12 7100.95 291.72 o -4 5 1 32454.39 32313.30 405.38 o -3 5 1 11209.56 11595.67 246.77 o -2 5 1 29298.47 27818.10 547.19 o -1 5 1 10382.70 9691.86 82.13 o 0 5 1 47072.97 44990.48 1738.89 o 1 5 1 299.52 429.91 65.67 o 2 5 1 14625.37 15234.89 170.44 o 3 5 1 49.16 87.85 24.03 o 4 5 1 42971.13 45581.25 182.43 o 5 5 1 2993.59 3263.77 72.24 o 6 5 1 13032.67 13878.79 371.09 o 7 5 1 343.29 324.97 24.24 o 8 5 1 11101.48 11287.97 200.91 o 9 5 1 2509.04 2346.09 76.87 o 10 5 1 4851.83 4934.83 145.45 o 11 5 1 2678.07 2587.34 73.23 o -11 6 1 12.57 44.52 32.98 o -10 6 1 9329.72 9773.99 357.30 o -9 6 1 1894.16 1722.21 53.54 o -8 6 1 14961.55 15456.10 473.43 o -7 6 1 939.63 825.33 35.02 o -6 6 1 17990.26 18150.54 579.10 o -5 6 1 32334.15 32578.51 390.35 o -4 6 1 4681.37 4650.48 131.48 o -3 6 1 12153.11 11548.06 106.76 o -2 6 1 14875.65 14782.08 425.78 o -1 6 1 41100.94 39917.47 980.73 o 0 6 1 183.34 162.87 8.54 o 1 6 1 34633.08 35587.96 198.23 o 2 6 1 217.17 225.46 12.77 o 3 6 1 24457.39 25597.19 315.55 o 4 6 1 702.20 705.55 42.69 o 5 6 1 17262.39 18460.20 276.03 o 6 6 1 505.93 478.75 26.31 o 7 6 1 11807.56 12414.75 266.45 o 8 6 1 184.47 171.53 23.37 o 9 6 1 13367.35 14027.65 430.75 o 10 6 1 4398.58 4341.13 89.71 o 11 6 1 3494.73 3394.17 72.00 o -11 7 1 14238.89 13809.12 215.32 o -10 7 1 1608.76 1492.88 180.67 o -9 7 1 12344.03 12523.83 475.50 o -8 7 1 2556.48 2375.44 90.13 o -7 7 1 25001.02 25137.45 788.57 o -6 7 1 16844.02 16913.81 327.15 o -5 7 1 13895.34 13553.98 165.44 o -4 7 1 22876.38 22421.81 108.27 o -3 7 1 2971.64 2451.46 42.27 o -2 7 1 32340.70 31675.64 767.83 o -1 7 1 5990.02 5969.49 166.17 o 0 7 1 68169.27 68184.52 1165.26 o 1 7 1 93.74 148.37 22.01 o 2 7 1 28673.03 29489.78 589.15 o 3 7 1 1610.71 1678.94 40.97 o 4 7 1 27682.15 28802.37 243.03 o 5 7 1 352.69 359.60 21.84 o 6 7 1 10275.26 10893.55 156.06 o 7 7 1 1096.58 1004.18 32.83 o 8 7 1 15936.83 16814.71 267.82 o 9 7 1 2746.89 2643.44 67.13 o 10 7 1 5907.76 5848.29 129.49 o 11 7 1 5644.16 5903.85 280.19 o -11 8 1 880.88 816.78 71.77 o -10 8 1 8969.86 8546.34 254.00 o -9 8 1 2084.92 1933.29 65.14 o -8 8 1 11498.02 11513.30 244.07 o -7 8 1 3509.10 3362.38 87.85 o -6 8 1 16815.11 16563.60 201.39 o -5 8 1 21135.21 20970.10 375.22 o -4 8 1 10696.96 10931.40 275.15 o -3 8 1 17623.98 16772.63 322.80 o -2 8 1 7723.58 7605.04 96.60 o -1 8 1 58942.32 60852.17 786.76 o 0 8 1 2890.61 3165.83 63.61 o 1 8 1 40101.85 41771.73 636.04 o 2 8 1 264.74 306.97 30.55 o 3 8 1 46921.56 48908.72 703.78 o 4 8 1 23.01 72.33 13.73 o 5 8 1 33589.10 35345.52 338.61 o 6 8 1 1508.27 1490.00 36.29 o 7 8 1 11988.68 12473.98 256.55 o 8 8 1 1462.72 1303.81 38.66 o 9 8 1 12252.14 12489.56 136.54 o 10 8 1 5996.16 6271.79 272.33 o 11 8 1 4737.54 5301.94 488.06 o -10 9 1 1346.73 1098.33 74.64 o -9 9 1 6923.40 6629.84 134.22 o -8 9 1 2925.18 2542.61 70.44 o -7 9 1 16765.72 15907.20 340.25 o -6 9 1 5696.27 5547.52 98.83 o -5 9 1 12823.21 12547.54 276.60 o -4 9 1 20829.97 20124.89 355.67 o -3 9 1 12930.92 12830.93 250.70 o -2 9 1 28233.45 28993.27 338.21 o -1 9 1 10075.31 10568.47 311.45 o 0 9 1 47634.30 49293.58 544.50 o 1 9 1 1399.09 1442.85 29.73 o 2 9 1 26518.56 28080.34 544.05 o 3 9 1 78.84 83.56 13.33 o 4 9 1 41431.24 42478.63 467.15 o 5 9 1 634.58 560.82 22.45 o 6 9 1 12657.97 12930.03 156.64 o 7 9 1 3301.90 3201.97 51.56 o 8 9 1 7869.08 7771.08 135.30 o 9 9 1 2762.97 2624.11 60.71 o 10 9 1 4638.56 5054.36 757.20 o -10 10 1 5823.78 5402.27 212.45 o -9 10 1 2486.91 2160.03 72.49 o -8 10 1 5534.37 5273.18 284.04 o 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