#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/61/2236154.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_2236154_Fobs loop_ _publ_author_name 'Mahmoudi, Ali' 'Dehghanpour, Saeed' 'Najafi, Leila' 'Khalafbeigi, Mohammad' _publ_section_title ; catena-Poly[[dichloridomercury(II)]-\m-{N-[(E)-pyridin-2-ylmethylidene-\kN]pyridin-3-amine-\k^2^N^1^:N^3^}] ; _journal_coeditor_code CV5327 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1244 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.077 _cell_angle_gamma 90.000 _cell_length_a 7.5645 _cell_length_b 13.1057 _cell_length_c 12.7017 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.7707 _[local]_cod_data_source_file cv5327Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k11176 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 345.51 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 62881.75 64224.30 1645.20 o 4 0 0 57750.53 61370.02 1612.39 o 6 0 0 8535.43 8982.28 350.74 o 8 0 0 10407.32 11071.03 725.02 o 1 1 0 3270.73 3227.75 83.70 o 2 1 0 1537.01 1667.48 65.11 o 3 1 0 7093.43 7651.38 156.33 o 4 1 0 1552.62 1626.94 74.68 o 5 1 0 99.14 134.12 40.63 o 6 1 0 2370.30 2745.63 150.70 o 7 1 0 2665.99 2490.22 187.59 o 8 1 0 3221.63 3177.28 354.90 o 9 1 0 265.47 72.82 120.03 o 0 2 0 4999.42 3593.79 110.75 o 1 2 0 74721.16 70304.63 1277.70 o 2 2 0 2853.90 3341.12 92.62 o 3 2 0 50818.74 54887.36 1035.54 o 4 2 0 7248.95 7790.99 215.89 o 5 2 0 23207.47 24097.56 532.04 o 6 2 0 41.99 16.83 51.75 o 7 2 0 11586.04 12398.54 480.97 o 8 2 0 3358.74 3316.26 230.72 o 9 2 0 3198.36 3296.59 248.64 o 1 3 0 5073.12 4723.05 123.56 o 2 3 0 3.16 66.20 22.39 o 3 3 0 8406.89 8824.65 213.05 o 4 3 0 100.59 144.32 57.12 o 5 3 0 828.00 938.37 70.89 o 6 3 0 117.09 103.74 51.21 o 7 3 0 5975.93 6245.55 297.62 o 8 3 0 168.05 185.67 234.52 o 9 3 0 914.60 783.12 180.91 o 0 4 0 31259.65 23003.38 730.58 o 1 4 0 25443.30 20751.23 437.39 o 2 4 0 46092.25 44071.24 856.56 o 3 4 0 10490.57 11075.58 392.78 o 4 4 0 20115.35 21187.22 455.81 o 5 4 0 4939.18 5401.34 162.71 o 6 4 0 11014.38 11437.21 274.42 o 7 4 0 3712.52 3909.38 242.06 o 8 4 0 3277.89 3346.18 247.77 o 9 4 0 1792.40 1323.30 289.68 o 1 5 0 2834.21 2278.10 78.41 o 2 5 0 4870.64 4849.01 132.22 o 3 5 0 207.74 143.88 37.81 o 4 5 0 3380.93 3828.78 143.24 o 5 5 0 1066.48 1202.35 93.04 o 6 5 0 3201.38 3322.24 191.17 o 7 5 0 1032.19 832.23 234.53 o 8 5 0 1769.06 2007.27 246.75 o 9 5 0 90.36 214.26 129.20 o 0 6 0 28948.46 22705.93 718.03 o 1 6 0 10836.11 8570.57 231.06 o 2 6 0 13871.63 12161.31 327.44 o 3 6 0 10924.63 10779.49 253.73 o 4 6 0 16587.20 17263.09 409.00 o 5 6 0 7066.86 7289.52 268.60 o 6 6 0 10223.82 10998.59 430.63 o 7 6 0 4072.45 4086.83 297.77 o 8 6 0 2985.07 3050.38 284.79 o 9 6 0 859.21 813.98 170.77 o 1 7 0 2957.66 2550.48 86.20 o 2 7 0 324.26 260.01 59.64 o 3 7 0 412.41 398.88 49.51 o 4 7 0 343.52 431.01 55.04 o 5 7 0 1852.46 1788.14 104.13 o 6 7 0 443.00 545.24 94.18 o 7 7 0 2122.28 2469.82 206.06 o 8 7 0 17.78 30.71 101.02 o 0 8 0 2769.40 2254.28 225.55 o 1 8 0 37225.70 33329.93 634.97 o 2 8 0 1438.67 1310.49 77.24 o 3 8 0 28197.07 27414.31 647.13 o 4 8 0 1283.30 1253.22 88.62 o 5 8 0 10322.74 10751.76 433.43 o 6 8 0 1462.02 1413.01 149.39 o 7 8 0 6667.72 7477.95 505.45 o 8 8 0 379.54 292.86 132.43 o 1 9 0 324.53 269.88 47.00 o 2 9 0 822.97 751.30 89.43 o 3 9 0 272.78 148.94 50.29 o 4 9 0 1971.50 1904.38 122.67 o 6 9 0 840.79 710.87 149.19 o 7 9 0 448.76 454.82 251.91 o 8 9 0 1465.55 1330.86 177.10 o 0 10 0 33915.43 34600.19 1125.83 o 1 10 0 702.77 852.80 84.82 o 2 10 0 19963.22 18362.45 460.03 o 3 10 0 6.14 25.71 51.81 o 4 10 0 16516.82 16169.95 618.35 o 5 10 0 175.69 308.43 91.06 o 6 10 0 6617.07 6755.97 448.66 o 7 10 0 3.54 -22.07 100.44 o 1 11 0 8.25 -13.15 52.51 o 2 11 0 52.06 58.85 54.37 o 3 11 0 1291.91 1212.65 180.71 o 4 11 0 760.01 703.35 114.95 o 5 11 0 272.04 205.70 103.03 o 6 11 0 708.28 720.17 120.38 o 7 11 0 1123.08 1304.60 187.78 o 0 12 0 1440.02 1828.87 242.40 o 1 12 0 12884.56 13955.81 575.09 o 2 12 0 195.72 93.62 79.53 o 3 12 0 9381.19 8592.48 441.10 o 4 12 0 688.11 538.91 110.64 o 5 12 0 6724.90 6621.03 560.35 o 6 12 0 169.46 129.04 96.14 o 1 13 0 88.31 79.38 91.73 o 2 13 0 169.02 17.40 135.33 o 3 13 0 1083.23 1317.92 134.85 o 4 13 0 216.78 -89.82 130.46 o 5 13 0 41.75 131.93 113.32 o 6 13 0 77.90 -160.60 160.60 o 0 14 0 6173.28 7098.07 515.24 o 1 14 0 2755.54 3073.14 237.59 o 2 14 0 5003.93 5922.32 349.38 o 3 14 0 2042.62 2234.79 270.70 o 4 14 0 4344.10 4395.36 329.74 o 5 14 0 1370.46 1131.68 164.10 o 1 15 0 291.07 -29.35 235.88 o 2 15 0 195.93 252.59 143.32 o 3 15 0 111.96 108.35 121.17 o 4 15 0 385.42 102.61 189.11 o 0 16 0 4570.83 6315.43 611.43 o 1 16 0 2293.33 2671.63 255.28 o 2 16 0 1863.05 1777.09 212.99 o 3 16 0 1432.63 1510.30 192.15 o -9 0 1 4367.33 4208.84 419.58 o -7 0 1 11523.13 12339.55 663.61 o -5 0 1 36651.64 39066.88 2140.56 o -3 0 1 29751.51 30656.60 1810.66 o -1 0 1 68404.41 70319.98 2272.39 o 1 0 1 119379.79 114526.78 3874.05 o 3 0 1 83934.40 89370.80 2306.26 o 5 0 1 12207.17 12627.26 421.92 o 7 0 1 15856.90 16653.83 848.94 o 9 0 1 2609.64 2275.62 294.58 o -9 1 1 1483.46 1386.57 168.07 o -8 1 1 1077.48 1242.27 161.69 o -7 1 1 2049.46 2011.13 155.15 o -6 1 1 1802.94 1764.74 95.25 o -5 1 1 4307.59 4403.85 136.17 o -4 1 1 469.39 477.95 53.66 o -3 1 1 712.83 749.57 25.35 o -2 1 1 2354.08 2478.34 64.18 o -1 1 1 142.51 117.09 16.32 o 1 1 1 1467.77 1538.53 81.46 o 2 1 1 19265.18 20540.29 367.38 o 3 1 1 38.08 78.45 23.97 o 4 1 1 2932.80 3546.38 109.81 o 5 1 1 4037.63 4381.15 143.46 o 6 1 1 1857.99 1980.57 102.98 o 7 1 1 2247.66 2122.25 173.17 o 8 1 1 668.01 400.85 200.82 o 9 1 1 2561.55 2662.90 242.09 o -9 2 1 159.13 58.20 115.91 o -8 2 1 8022.85 7669.11 419.71 o -7 2 1 1934.74 1920.35 165.24 o -6 2 1 16743.60 17635.50 426.55 o -5 2 1 2533.60 2482.37 78.52 o -4 2 1 34361.75 36153.39 900.49 o -3 2 1 3254.51 3341.92 96.73 o -2 2 1 36636.38 37150.24 729.97 o -1 2 1 11922.72 11699.04 258.86 o 0 2 1 76963.61 54750.43 916.89 o 1 2 1 5241.15 5019.88 126.88 o 2 2 1 80090.11 82355.97 1495.81 o 3 2 1 10334.38 11081.28 248.79 o 4 2 1 55376.83 58382.55 1182.39 o 5 2 1 359.65 520.53 84.91 o 6 2 1 15928.50 17023.08 443.74 o 7 2 1 1024.22 763.97 130.98 o 8 2 1 6717.75 6764.71 489.42 o 9 2 1 60.24 59.45 168.31 o -9 3 1 213.14 20.66 111.40 o -8 3 1 2578.61 2726.01 227.55 o -7 3 1 1351.28 1224.66 131.70 o -6 3 1 3202.83 3227.75 157.12 o -5 3 1 590.63 650.26 79.00 o -4 3 1 6264.10 6730.19 187.80 o -3 3 1 1070.56 1265.96 54.77 o -2 3 1 14.92 4.58 17.94 o -1 3 1 286.20 331.59 23.71 o 0 3 1 1412.41 1064.61 44.07 o 1 3 1 3380.74 3272.91 94.77 o 2 3 1 2449.51 2489.13 90.76 o 3 3 1 3682.60 3890.26 113.04 o 4 3 1 95.62 123.63 38.73 o 5 3 1 87.95 154.47 29.20 o 6 3 1 5280.44 5413.57 179.37 o 7 3 1 1492.15 1554.09 165.42 o 8 3 1 1157.02 996.97 149.58 o 9 3 1 39.81 81.60 197.29 o -9 4 1 2562.76 2016.41 207.38 o -8 4 1 1866.65 2050.69 188.01 o -7 4 1 3934.48 3802.58 231.53 o -6 4 1 4674.84 4662.44 204.81 o -5 4 1 20615.59 21740.38 511.83 o -4 4 1 13403.27 14236.97 324.59 o -3 4 1 33732.22 34260.38 708.39 o -2 4 1 21994.61 21413.73 443.05 o -1 4 1 54186.94 45368.84 903.39 o 0 4 1 22838.95 17097.08 350.27 o 1 4 1 32191.86 28712.24 585.09 o 2 4 1 19646.93 18968.89 585.84 o 3 4 1 27320.40 28963.62 577.73 o 4 4 1 5209.08 5427.94 152.19 o 5 4 1 14633.71 15626.44 391.92 o 6 4 1 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