#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:35:56 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181259 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/37/2233787.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_2233787_Fobs loop_ _publ_author_name 'Boye, Mouhamadou Sembene' 'Diasse-Sarr, Aminata' 'Grosjean, Arnaud' 'Guionneau, Philippe' _publ_section_title ; catena-Poly[bis(dibenzylammonium) [[dichloridomercurate(II)]-\m-sulfato-\k^2^O:O']] ; _journal_coeditor_code FI2124 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m340 _journal_volume 68 _journal_year 2012 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.095 _cell_angle_gamma 90.000 _cell_length_a 22.8275 _cell_length_b 12.9547 _cell_length_c 10.1512 _exptl_crystal_F_000 1503.68 _reflns_d_resolution_high 0.8117 _cod_data_source_file fi2124Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tiya40-1 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 441.11 _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' 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 -12 4038.73 3961.33 148.80 o 4 0 -12 3139.18 3179.23 117.08 o 6 0 -12 4030.53 3879.83 144.28 o 8 0 -12 2115.38 1829.92 85.43 o -5 1 -12 601.46 583.22 58.32 o -3 1 -12 1843.66 1730.40 103.37 o -1 1 -12 675.18 453.18 65.06 o 1 1 -12 882.60 947.02 85.28 o 3 1 -12 562.35 506.93 53.83 o 5 1 -12 826.96 635.03 56.10 o 7 1 -12 918.31 810.15 58.35 o -4 2 -12 465.33 428.36 67.28 o -2 2 -12 346.34 428.29 42.60 o 0 2 -12 1016.65 960.67 62.85 o 2 2 -12 1566.28 1680.29 96.59 o 4 2 -12 1023.01 1099.84 80.80 o 6 2 -12 703.49 796.44 67.30 o 8 2 -12 1328.14 1365.25 98.80 o -3 3 -12 717.78 583.32 69.55 o -1 3 -12 1409.84 1214.99 83.10 o 1 3 -12 1744.46 1867.19 112.35 o 3 3 -12 1321.26 1322.61 87.58 o 5 3 -12 1515.01 1554.32 96.58 o -2 4 -12 203.77 98.64 35.87 o 0 4 -12 121.64 150.19 53.80 o 2 4 -12 86.08 73.97 65.00 o 4 4 -12 182.95 109.85 73.98 o -11 1 -11 1950.84 2081.27 85.41 o -9 1 -11 3091.29 2647.83 108.07 o -7 1 -11 2493.44 2173.24 112.49 o -5 1 -11 2972.00 2870.70 110.33 o -3 1 -11 4123.48 4139.21 180.46 o -1 1 -11 4157.93 4006.54 162.43 o 1 1 -11 4361.86 4544.98 173.77 o 3 1 -11 4789.77 4843.74 171.62 o 5 1 -11 4457.06 4360.24 148.95 o 7 1 -11 2716.84 2531.96 103.53 o 9 1 -11 3026.89 3248.96 105.82 o 11 1 -11 3421.26 3489.33 241.03 o 13 1 -11 2685.58 2567.22 103.50 o -10 2 -11 1510.14 1484.73 71.88 o -8 2 -11 1474.24 1309.52 67.39 o -6 2 -11 1904.20 1721.77 74.18 o -4 2 -11 1982.76 2032.29 105.66 o -2 2 -11 2663.88 2603.90 99.02 o 0 2 -11 3192.85 3480.07 119.38 o 2 2 -11 3273.26 3554.85 159.95 o 4 2 -11 2788.50 3259.44 144.06 o 6 2 -11 2177.96 2316.24 121.43 o 8 2 -11 1874.31 1829.57 85.41 o 10 2 -11 2771.04 2675.86 184.54 o 12 2 -11 1603.10 1534.35 78.63 o -11 3 -11 295.13 235.43 42.60 o -9 3 -11 627.66 572.04 49.35 o -7 3 -11 731.15 538.48 49.36 o -5 3 -11 275.15 163.68 31.39 o -3 3 -11 497.47 349.90 38.13 o -1 3 -11 318.89 262.35 35.88 o 1 3 -11 94.20 69.49 49.31 o 3 3 -11 639.01 581.05 58.33 o 5 3 -11 357.67 235.46 51.58 o 7 3 -11 425.61 379.01 56.07 o 9 3 -11 62.77 -6.72 51.55 o 11 3 -11 411.08 311.72 47.09 o 13 3 -11 274.93 248.87 49.33 o -10 4 -11 3054.00 2541.47 108.05 o -8 4 -11 3089.07 2913.30 99.06 o -6 4 -11 2931.87 2865.58 94.54 o -4 4 -11 3547.25 3170.34 148.72 o -2 4 -11 3512.73 3246.94 114.92 o 0 4 -11 3713.67 3748.41 160.03 o 2 4 -11 3301.01 3563.59 164.44 o 4 4 -11 3625.91 3297.07 214.10 o 6 4 -11 2823.23 2885.52 119.29 o 8 4 -11 1889.11 2029.53 94.40 o 10 4 -11 2320.42 2329.81 96.70 o 12 4 -11 2164.47 2302.15 98.92 o -9 5 -11 732.17 697.75 80.77 o -7 5 -11 370.80 309.45 35.88 o -5 5 -11 671.88 554.13 35.90 o -3 5 -11 767.85 630.51 47.12 o -1 5 -11 838.79 576.72 62.83 o 1 5 -11 334.25 367.74 74.00 o 3 5 -11 603.43 612.41 62.81 o 5 5 -11 610.83 800.84 74.03 o 7 5 -11 248.02 273.53 51.57 o 9 5 -11 148.99 181.58 47.08 o -6 6 -11 863.75 850.48 47.12 o -4 6 -11 1177.39 1158.46 56.13 o -2 6 -11 1153.99 1120.27 67.35 o 0 6 -11 1803.60 1386.53 125.84 o 2 6 -11 2048.47 2259.26 164.11 o 4 6 -11 1607.85 1538.88 76.38 o 6 6 -11 1258.42 1201.26 134.72 o 8 6 -11 1989.48 2137.53 116.88 o -3 7 -11 2396.60 1956.60 76.46 o -1 7 -11 2982.74 2676.33 126.05 o 1 7 -11 3450.98 3682.75 236.51 o 3 7 -11 2707.02 2776.51 198.00 o 5 7 -11 2674.94 2897.81 116.99 o 2 0 -10 8686.07 8811.52 218.35 o 4 0 -10 5951.13 6721.58 187.91 o 6 0 -10 6571.53 6636.93 185.81 o 8 0 -10 4565.03 4443.92 117.42 o 10 0 -10 8200.44 8317.70 199.82 o 12 0 -10 6934.41 6927.97 199.37 o 14 0 -10 7071.30 6705.19 276.36 o 16 0 -10 3388.76 3407.89 159.92 o -15 1 -10 733.46 585.58 58.33 o -13 1 -10 1044.57 891.16 80.81 o -11 1 -10 986.36 920.30 65.09 o -9 1 -10 879.47 819.19 58.35 o -7 1 -10 1081.98 761.12 40.41 o -5 1 -10 368.73 291.54 35.88 o -3 1 -10 960.10 727.34 62.86 o -1 1 -10 615.21 516.02 44.87 o 1 1 -10 1393.66 1271.56 58.41 o 3 1 -10 1267.25 1123.04 58.40 o 5 1 -10 1017.94 981.10 58.37 o 7 1 -10 1213.22 1226.17 56.14 o 9 1 -10 794.26 771.97 58.35 o 11 1 -10 1976.89 2135.84 74.19 o 13 1 -10 2034.66 2032.42 116.91 o 15 1 -10 860.28 893.15 80.79 o 17 1 -10 915.59 904.41 78.55 o -14 2 -10 666.30 572.07 40.38 o -12 2 -10 1604.67 1305.32 60.66 o -10 2 -10 2613.85 2599.18 105.77 o -8 2 -10 3556.97 3523.01 142.00 o -6 2 -10 4825.16 5037.45 131.02 o -4 2 -10 2911.90 2603.45 87.83 o -2 2 -10 2573.17 2665.15 87.79 o 0 2 -10 6554.67 6084.62 176.76 o 2 2 -10 5348.56 5323.73 151.53 o 4 2 -10 3018.77 2987.00 126.15 o 6 2 -10 2570.91 2525.42 105.79 o 8 2 -10 3485.31 3329.14 112.70 o 10 2 -10 2853.77 2496.84 101.31 o 12 2 -10 1392.67 1401.55 74.12 o 14 2 -10 1397.01 1459.86 74.12 o 16 2 -10 817.56 814.53 56.10 o -15 3 -10 1802.13 1653.81 78.65 o -13 3 -10 2696.53 2430.19 87.76 o -11 3 -10 3827.20 3787.23 117.22 o -9 3 -10 4775.18 4856.92 142.25 o -7 3 -10 6548.94 6594.91 187.97 o -5 3 -10 8139.39 8502.59 211.20 o -3 3 -10 4525.26 4710.31 137.74 o -1 3 -10 7766.18 8150.39 211.14 o 1 3 -10 6159.35 7010.50 249.08 o 3 3 -10 9367.33 9448.58 439.31 o 5 3 -10 5438.04 6060.54 205.79 o 7 3 -10 6621.51 7215.27 194.82 o 9 3 -10 7150.22 7949.61 222.14 o 11 3 -10 3749.00 4156.98 148.79 o 13 3 -10 2640.37 2781.25 110.26 o 15 3 -10 1958.98 2178.01 92.16 o -14 4 -10 128.41 56.04 42.59 o -12 4 -10 122.58 42.59 51.56 o -10 4 -10 13.28 44.82 35.86 o -8 4 -10 112.87 116.56 40.35 o -6 4 -10 843.56 812.41 40.40 o -4 4 -10 613.78 477.85 44.87 o -2 4 -10 1025.63 918.20 51.63 o 0 4 -10 130.70 17.93 35.87 o 2 4 -10 73.31 65.00 42.59 o 4 4 -10 240.83 179.37 56.05 o 6 4 -10 539.12 549.58 49.35 o 8 4 -10 474.84 531.57 47.10 o 10 4 -10 241.52 156.94 56.05 o 12 4 -10 161.62 212.97 53.80 o 14 4 -10 22.62 118.79 49.31 o 16 4 -10 16.77 129.99 65.00 o -13 5 -10 1611.59 1518.59 67.39 o -11 5 -10 2279.40 1740.57 74.21 o -9 5 -10 2598.08 2470.58 76.50 o -7 5 -10 2867.12 2188.17 69.79 o -5 5 -10 1833.92 1688.04 67.43 o -3 5 -10 2531.88 2115.29 81.01 o -1 5 -10 2572.11 2068.24 76.52 o 1 5 -10 5013.41 5214.67 194.31 o 3 5 -10 2728.61 3063.73 123.81 o 5 5 -10 2544.09 2529.38 96.76 o 7 5 -10 2143.66 2059.90 87.70 o 9 5 -10 2452.40 2843.66 112.49 o 11 5 -10 2901.27 3304.56 123.81 o 13 5 -10 3677.24 4150.74 169.00 o 15 5 -10 1788.80 1797.58 92.13 o -12 6 -10 1376.50 1116.09 85.33 o -10 6 -10 1476.97 1235.35 67.38 o -8 6 -10 1518.10 1469.11 60.65 o -6 6 -10 1356.67 1268.92 53.90 o -4 6 -10 2141.92 2091.29 87.70 o -2 6 -10 1906.67 1832.07 76.43 o 0 6 -10 1770.19 1566.50 69.67 o 2 6 -10 1588.17 1777.25 92.12 o 4 6 -10 1384.24 1675.58 83.11 o 6 6 -10 2738.18 2914.73 114.79 o 8 6 -10 2206.09 2383.71 119.19 o 10 6 -10 2032.11 2106.43 96.67 o 12 6 -10 1441.23 1785.54 85.35 o 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8938.59 9276.89 232.21 o -5 1 -9 6102.49 6530.65 160.89 o -3 1 -9 7405.49 7583.45 177.20 o -1 1 -9 8227.17 8417.52 207.08 o 1 1 -9 11466.51 12379.89 295.30 o 3 1 -9 13788.32 15204.36 360.86 o 5 1 -9 7355.08 7729.97 197.62 o 7 1 -9 6243.28 7075.79 192.65 o 9 1 -9 6156.93 7011.47 160.84 o 11 1 -9 6958.95 7780.46 174.61 o 13 1 -9 6308.97 6804.53 230.97 o 15 1 -9 3142.38 3241.15 146.40 o 17 1 -9 3158.23 2812.74 153.14 o 19 1 -9 2168.21 1922.33 119.16 o -18 2 -9 2336.56 2309.50 103.44 o -16 2 -9 1569.03 1424.28 62.90 o -14 2 -9 2148.72 2048.59 83.20 o -12 2 -9 2040.84 2041.75 65.21 o -10 2 -9 5301.38 5659.53 135.67 o -8 2 -9 4155.29 3957.09 94.81 o -6 2 -9 4991.68 5089.73 140.19 o -4 2 -9 5581.28 5705.11 153.95 o -2 2 -9 5761.98 5637.63 178.94 o 0 2 -9 6598.01 6483.80 301.73 o 2 2 -9 5688.80 6362.00 194.78 o 4 2 -9 4281.57 4592.28 162.64 o 6 2 -9 3164.11 3239.07 101.43 o 8 2 -9 4027.93 4076.44 126.40 o 10 2 -9 2561.92 2579.73 121.56 o 12 2 -9 3467.62 3669.71 151.03 o 14 2 -9 2722.16 2766.47 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