#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:21:31 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181030 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/10/2211053.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_2211053_Fobs loop_ _publ_author_name 'Aghabozorg, Hossein' 'Ghasemikhah, Pouya' 'Ghadermazi, Mohammad' 'Sheshmani, Shabnam' _publ_section_title ; Piperazinediium bis(pyridine-2,6-dicarboxylato)plumbate(II) dihydrate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2835 _journal_page_last m2837 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 112.670 _cell_angle_beta 102.781 _cell_angle_gamma 98.162 _cell_length_a 7.3115 _cell_length_b 12.5123 _cell_length_c 13.0501 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.7331 _cod_data_source_file hk2136Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pbpipe1m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 246.78 _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 5953.48 6229.29 92.28 o 3 0 0 980.75 936.64 19.36 o 4 0 0 832.25 865.74 20.31 o 5 0 0 2105.76 2186.25 42.12 o 6 0 0 4394.84 4354.31 75.97 o 7 0 0 5379.14 5572.19 116.98 o 8 0 0 5000.14 5398.63 176.54 o 9 0 0 2796.22 2830.44 121.57 o -9 1 0 33.09 62.42 31.21 o -8 1 0 600.46 575.26 50.07 o -7 1 0 2051.38 1999.52 66.49 o -6 1 0 5681.49 5795.60 95.80 o -5 1 0 11717.83 11923.57 179.53 o -4 1 0 6542.95 6283.96 97.32 o -3 1 0 2839.49 2843.89 46.40 o -1 1 0 1832.19 1840.26 52.07 o 0 1 0 373.99 387.26 6.79 o 2 1 0 18670.49 18626.26 279.52 o 3 1 0 11725.41 11932.44 175.55 o 4 1 0 26377.01 26418.57 461.55 o 5 1 0 7157.05 7083.78 120.03 o 6 1 0 3089.44 3232.62 60.49 o 7 1 0 225.61 215.25 30.98 o 8 1 0 2.32 0.70 26.32 o 9 1 0 196.85 305.33 47.74 o -9 2 0 4334.83 4662.67 162.33 o -8 2 0 1828.22 1848.53 83.38 o -7 2 0 2025.75 2077.05 54.18 o -6 2 0 2515.06 2439.20 49.84 o -5 2 0 217.57 249.66 24.70 o -4 2 0 1441.55 1351.18 27.23 o -3 2 0 14663.51 15611.95 226.42 o -2 2 0 23630.65 23739.58 422.92 o -1 2 0 16317.13 16162.57 231.81 o 0 2 0 12584.05 12617.94 235.58 o 1 2 0 25557.32 24876.00 355.09 o 2 2 0 711.31 632.95 14.09 o 3 2 0 12.40 22.03 4.70 o 4 2 0 121.59 106.60 8.68 o 5 2 0 2624.43 2434.95 65.65 o 6 2 0 5408.27 5334.63 111.94 o 7 2 0 4556.20 4555.78 103.05 o 8 2 0 4101.03 4206.88 151.39 o 9 2 0 1472.72 1680.61 95.49 o -9 3 0 16.93 71.27 29.35 o -8 3 0 629.45 619.05 47.05 o -7 3 0 6134.27 5963.06 132.55 o -6 3 0 5172.68 5174.49 86.58 o -5 3 0 14930.49 15242.79 226.15 o -4 3 0 4872.13 4841.15 77.14 o -3 3 0 3397.94 3239.66 52.43 o -2 3 0 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11102.80 205.09 o -3 5 0 547.84 517.01 14.52 o -2 5 0 390.28 390.71 15.39 o -1 5 0 3514.95 3627.45 65.28 o 0 5 0 11999.76 12263.29 196.33 o 1 5 0 27323.13 27403.11 399.26 o 2 5 0 9680.34 9853.69 188.97 o 3 5 0 8897.78 8842.84 136.77 o 4 5 0 4287.29 4186.46 73.15 o 5 5 0 2499.76 2589.95 99.91 o 6 5 0 104.37 93.75 18.07 o 7 5 0 182.66 142.69 21.48 o 8 5 0 622.65 696.14 65.21 o -9 6 0 3381.95 3366.81 121.11 o -8 6 0 844.69 853.68 38.63 o -7 6 0 393.90 404.14 19.46 o -6 6 0 667.50 596.91 34.03 o -5 6 0 962.32 966.57 24.92 o -4 6 0 8385.06 8528.83 130.83 o -3 6 0 4408.57 4313.48 71.11 o -2 6 0 8714.17 8655.05 129.74 o -1 6 0 17721.97 17468.58 472.89 o 0 6 0 9975.26 9878.67 206.53 o 1 6 0 48.36 63.29 9.15 o 2 6 0 98.87 115.31 9.22 o 3 6 0 1108.94 1038.52 26.60 o 4 6 0 9708.89 9802.95 209.63 o 5 6 0 11775.30 11882.79 228.31 o 6 6 0 5079.53 5167.88 296.02 o 7 6 0 3096.49 3287.41 100.73 o -8 7 0 2817.80 2817.17 59.89 o -7 7 0 2673.81 2804.04 93.74 o -6 7 0 4217.64 4272.50 75.72 o -5 7 0 5804.63 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22.13 o -2 9 0 1907.67 1790.32 85.59 o -1 9 0 4444.54 4387.32 98.13 o 0 9 0 7707.00 7680.53 156.83 o 1 9 0 2548.90 2478.09 48.92 o 2 9 0 5450.48 5454.28 93.67 o 3 9 0 2473.13 2474.61 52.85 o 4 9 0 572.54 558.05 32.81 o 5 9 0 9.41 18.88 21.54 o 6 9 0 705.11 727.33 42.24 o -8 10 0 245.49 219.99 25.78 o -7 10 0 286.96 277.95 57.06 o -6 10 0 649.89 651.22 32.90 o -5 10 0 3368.66 3338.93 84.38 o -4 10 0 4837.13 4864.52 207.75 o -3 10 0 5979.67 6000.03 267.72 o -2 10 0 7784.34 7937.21 164.15 o -1 10 0 6428.88 6384.06 136.24 o 0 10 0 31.60 30.72 12.02 o 1 10 0 355.09 292.31 69.06 o 2 10 0 891.62 878.80 37.31 o 3 10 0 1907.83 2000.85 90.13 o 4 10 0 4671.30 4732.07 164.19 o 5 10 0 3488.02 3667.95 143.00 o -8 11 0 3085.07 3006.75 132.75 o -7 11 0 3156.64 3064.46 158.14 o -6 11 0 2364.98 2413.37 104.22 o -5 11 0 252.64 257.26 51.12 o -4 11 0 10.42 4.51 17.93 o -3 11 0 976.64 922.44 38.43 o -2 11 0 1483.05 1466.24 60.32 o -1 11 0 4487.03 4466.84 104.49 o 0 11 0 8251.13 8274.30 172.89 o 1 11 0 5392.29 5608.69 126.89 o 2 11 0 1564.18 1585.82 82.10 o 3 11 0 961.57 932.07 64.51 o 4 11 0 3.08 6.99 26.32 o 5 11 0 529.81 503.30 55.66 o -7 12 0 276.92 262.50 28.82 o -6 12 0 1185.70 1149.96 76.27 o -5 12 0 5173.13 5320.62 126.65 o -4 12 0 4347.90 4374.14 194.70 o -3 12 0 2809.99 2666.30 75.14 o -2 12 0 1191.39 1159.03 45.04 o -1 12 0 484.44 510.43 31.65 o 0 12 0 71.23 67.24 17.28 o 1 12 0 819.00 790.41 38.62 o 2 12 0 766.94 781.69 39.43 o 3 12 0 1946.01 2085.62 100.85 o 4 12 0 3054.38 3118.77 132.29 o -7 13 0 1276.90 1309.36 121.34 o -6 13 0 1426.40 1399.43 56.03 o -5 13 0 200.60 170.63 29.81 o -4 13 0 8.02 -2.82 17.29 o -3 13 0 1268.20 1235.11 67.54 o -2 13 0 2724.29 2630.14 98.40 o -1 13 0 5696.56 5807.58 325.25 o 0 13 0 3975.81 4075.52 180.50 o 1 13 0 2175.33 2222.23 70.36 o 2 13 0 624.64 735.97 63.35 o 3 13 0 71.06 32.37 35.40 o -6 14 0 2000.78 1949.51 104.22 o -5 14 0 2726.20 2786.79 85.15 o -4 14 0 3912.39 3933.87 105.48 o -3 14 0 1972.57 1917.33 65.55 o -2 14 0 1182.54 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30.20 16.67 o 1 -13 1 877.52 859.04 39.59 o 2 -13 1 2387.29 2229.00 67.93 o 3 -13 1 2486.39 2535.97 74.64 o 4 -13 1 4605.36 4503.18 112.02 o 5 -13 1 2798.13 2703.87 79.84 o 6 -13 1 1807.21 1798.93 63.26 o 7 -13 1 856.94 765.01 72.55 o -4 -12 1 56.80 68.47 36.10 o -3 -12 1 159.51 134.85 35.17 o -2 -12 1 763.21 882.22 47.40 o -1 -12 1 5680.56 5682.18 130.18 o 0 -12 1 6220.14 6258.60 139.08 o 1 -12 1 5672.43 5510.67 125.30 o 2 -12 1 2848.46 2797.37 75.99 o 3 -12 1 1093.26 986.76 59.51 o 4 -12 1 13.44 -2.86 19.33 o 5 -12 1 207.95 221.49 24.27 o 6 -12 1 1635.27 1620.36 57.43 o 7 -12 1 4289.78 4402.64 111.42 o 8 -12 1 3029.87 3068.77 96.89 o -5 -11 1 2161.19 2173.19 104.11 o -4 -11 1 1326.10 1479.62 81.75 o -3 -11 1 2777.71 2902.77 80.06 o -2 -11 1 1485.80 1484.42 50.77 o -1 -11 1 189.13 179.24 20.92 o 0 -11 1 7.48 21.10 14.44 o 1 -11 1 756.53 635.42 31.12 o 2 -11 1 1940.80 1845.03 55.72 o 3 -11 1 8309.65 8473.66 176.12 o 4 -11 1 5671.15 5641.88 126.48 o 5 -11 1 3183.05 2917.20 78.14 o 6 -11 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