#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216709.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_2216709_Fobs loop_ _publ_author_name 'Aghabozorg, Hossein' 'Derikvand, Zohreh' 'Nemati, Andya' 'Ghadermazi, Mohammad' 'Attar Gharamaleki, Jafar' _publ_section_title ; Sesqui(piperazinediium) (5-carboxypyridine-2-carboxylato)bis(pyridine-2,5-dicarboxylato)cadmate(II) trihydrate ; _journal_coeditor_code OM2179 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3140 _journal_page_last m3141 _journal_volume 63 _journal_year 2007 _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 94.498 _cell_angle_gamma 90.000 _cell_length_a 13.76720 _cell_length_b 10.2603 _cell_length_c 21.6094 _exptl_crystal_F_000 1624.00 _reflns_d_resolution_high 0.7709 _[local]_cod_data_source_file om2179Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cda10b8 P 21/n R = 0.03 ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 313.10 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+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 _refln_sint/lambda 2 0 0 19396.63 19396.63 139.27 o 0.07286 4 0 0 2264.84 2264.84 47.59 o 0.14572 6 0 0 880.20 880.20 29.67 o 0.21858 8 0 0 13213.02 13213.02 114.95 o 0.29144 10 0 0 11199.89 11199.89 105.83 o 0.36430 12 0 0 2252.53 2252.53 47.46 o 0.43716 14 0 0 4172.35 4172.35 64.59 o 0.51003 16 0 0 2891.39 2891.39 53.77 o 0.58289 18 0 0 328.38 328.38 18.12 o 0.65575 1 1 0 177.08 177.08 13.31 o 0.06084 2 1 0 10249.04 10249.04 101.24 o 0.08766 3 1 0 642.61 642.61 25.35 o 0.11966 4 1 0 2696.46 2696.46 51.93 o 0.15365 5 1 0 3459.35 3459.35 58.82 o 0.18856 6 1 0 44767.46 44767.46 211.58 o 0.22395 7 1 0 12718.84 12718.84 112.78 o 0.25963 8 1 0 18591.39 18591.39 136.35 o 0.29549 9 1 0 589.48 589.48 24.28 o 0.33148 10 1 0 263.70 263.70 16.24 o 0.36755 11 1 0 33.35 33.35 5.77 o 0.40369 12 1 0 3432.89 3432.89 58.59 o 0.43987 13 1 0 180.78 180.78 13.45 o 0.47610 14 1 0 205.76 205.76 14.34 o 0.51235 15 1 0 434.92 434.92 20.85 o 0.54862 16 1 0 5254.47 5254.47 72.49 o 0.58492 17 1 0 0.06 0.06 0.24 o 0.62123 18 1 0 2474.49 2474.49 49.74 o 0.65756 0 2 0 5083.46 5083.46 71.30 o 0.09746 1 2 0 7839.61 7839.61 88.54 o 0.10405 2 2 0 12480.70 12480.70 111.72 o 0.12169 3 2 0 1781.92 1781.92 42.21 o 0.14644 4 2 0 8130.27 8130.27 90.17 o 0.17531 5 2 0 3093.77 3093.77 55.62 o 0.20659 6 2 0 3354.11 3354.11 57.91 o 0.23933 7 2 0 8307.53 8307.53 91.15 o 0.27300 8 2 0 355.11 355.11 18.84 o 0.30731 9 2 0 997.46 997.46 31.58 o 0.34205 10 2 0 9182.59 9182.59 95.83 o 0.37712 11 2 0 14484.18 14484.18 120.35 o 0.41242 12 2 0 6554.32 6554.32 80.96 o 0.44790 13 2 0 451.45 451.45 21.25 o 0.48352 14 2 0 8494.73 8494.73 92.17 o 0.51925 15 2 0 477.89 477.89 21.86 o 0.55508 16 2 0 1284.01 1284.01 35.83 o 0.59098 17 2 0 500.82 500.82 22.38 o 0.62694 18 2 0 6.57 6.57 2.56 o 0.66295 1 3 0 402.98 402.98 20.07 o 0.15067 2 3 0 11194.01 11194.01 105.80 o 0.16334 3 3 0 1814.06 1814.06 42.59 o 0.18253 4 3 0 28588.11 28588.11 169.08 o 0.20642 5 3 0 77.05 77.05 8.78 o 0.23356 6 3 0 19494.36 19494.36 139.62 o 0.26297 7 3 0 800.22 800.22 28.29 o 0.29395 8 3 0 6768.45 6768.45 82.27 o 0.32606 9 3 0 16.80 16.80 4.10 o 0.35899 10 3 0 42.93 42.93 6.55 o 0.39254 11 3 0 240.76 240.76 15.52 o 0.42657 12 3 0 200.11 200.11 14.15 o 0.46096 13 3 0 256.08 256.08 16.00 o 0.49565 14 3 0 5219.69 5219.69 72.25 o 0.53056 15 3 0 993.95 993.95 31.53 o 0.56567 16 3 0 3443.98 3443.98 58.69 o 0.60094 17 3 0 4037.39 4037.39 63.54 o 0.63634 18 3 0 1542.47 1542.47 39.27 o 0.67185 0 4 0 948.89 948.89 30.80 o 0.19493 1 4 0 6698.64 6698.64 81.85 o 0.19830 2 4 0 7732.71 7732.71 87.94 o 0.20810 3 4 0 757.62 757.62 27.52 o 0.22347 4 4 0 22066.29 22066.29 148.55 o 0.24337 5 4 0 137.27 137.27 11.72 o 0.26679 6 4 0 1781.03 1781.03 42.20 o 0.29287 7 4 0 2498.86 2498.86 49.99 o 0.32098 8 4 0 8869.41 8869.41 94.18 o 0.35062 9 4 0 2088.59 2088.59 45.70 o 0.38144 10 4 0 8581.28 8581.28 92.64 o 0.41318 11 4 0 6.49 6.49 2.55 o 0.44563 12 4 0 9493.40 9493.40 97.43 o 0.47865 13 4 0 136.66 136.66 11.69 o 0.51214 14 4 0 3290.29 3290.29 57.36 o 0.54601 15 4 0 1142.39 1142.39 33.80 o 0.58018 16 4 0 1263.72 1263.72 35.55 o 0.61462 17 4 0 314.07 314.07 17.72 o 0.64927 18 4 0 210.25 210.25 14.50 o 0.68411 1 5 0 806.91 806.91 28.41 o 0.24637 2 5 0 7177.51 7177.51 84.72 o 0.25432 3 5 0 5100.83 5100.83 71.42 o 0.26705 4 5 0 4256.62 4256.62 65.24 o 0.28391 5 5 0 45.16 45.16 6.72 o 0.30422 6 5 0 2165.73 2165.73 46.54 o 0.32733 7 5 0 3422.27 3422.27 58.50 o 0.35270 8 5 0 7917.58 7917.58 88.98 o 0.37988 9 5 0 958.83 958.83 30.96 o 0.40850 10 5 0 14403.89 14403.89 120.02 o 0.43828 11 5 0 2969.65 2969.65 54.49 o 0.46900 12 5 0 78.23 78.23 8.84 o 0.50048 13 5 0 3.36 3.36 1.83 o 0.53260 14 5 0 1090.93 1090.93 33.03 o 0.56524 15 5 0 95.53 95.53 9.77 o 0.59832 16 5 0 3618.00 3618.00 60.15 o 0.63176 17 5 0 46.09 46.09 6.79 o 0.66552 18 5 0 5851.01 5851.01 76.49 o 0.69955 0 6 0 11989.49 11989.49 109.50 o 0.29239 1 6 0 7907.52 7907.52 88.92 o 0.29465 2 6 0 3964.22 3964.22 62.96 o 0.30133 3 6 0 888.42 888.42 29.81 o 0.31215 4 6 0 1469.58 1469.58 38.34 o 0.32669 5 6 0 153.72 153.72 12.40 o 0.34449 6 6 0 1.72 1.72 1.31 o 0.36506 7 6 0 126.16 126.16 11.23 o 0.38797 8 6 0 3238.25 3238.25 56.91 o 0.41283 9 6 0 306.03 306.03 17.49 o 0.43931 10 6 0 5760.75 5760.75 75.90 o 0.46713 11 6 0 784.93 784.93 28.02 o 0.49606 12 6 0 5929.67 5929.67 77.00 o 0.52593 13 6 0 3753.97 3753.97 61.27 o 0.55658 14 6 0 2144.89 2144.89 46.31 o 0.58789 15 6 0 954.30 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17.10 o 0.43031 6 8 0 1499.66 1499.66 38.73 o 0.44695 7 8 0 1173.25 1173.25 34.25 o 0.46585 8 8 0 97.00 97.00 9.85 o 0.48675 9 8 0 276.57 276.57 16.63 o 0.50940 10 8 0 87.58 87.58 9.36 o 0.53357 11 8 0 1792.71 1792.71 42.34 o 0.55908 12 8 0 5101.78 5101.78 71.43 o 0.58575 13 8 0 72.68 72.68 8.53 o 0.61341 14 8 0 3392.56 3392.56 58.25 o 0.64196 15 8 0 407.11 407.11 20.18 o 0.67127 16 8 0 811.40 811.40 28.49 o 0.70124 17 8 0 637.07 637.07 25.24 o 0.73180 18 8 0 489.81 489.81 22.13 o 0.76288 1 9 0 55.84 55.84 7.47 o 0.44009 2 9 0 11.23 11.23 3.35 o 0.44459 3 9 0 1679.74 1679.74 40.98 o 0.45200 4 9 0 6663.64 6663.64 81.63 o 0.46216 5 9 0 3789.81 3789.81 61.56 o 0.47491 6 9 0 11579.69 11579.69 107.61 o 0.49003 7 9 0 3402.88 3402.88 58.33 o 0.50733 8 9 0 6999.76 6999.76 83.66 o 0.52659 9 9 0 933.10 933.10 30.55 o 0.54759 10 9 0 3831.86 3831.86 61.90 o 0.57015 11 9 0 487.16 487.16 22.07 o 0.59409 12 9 0 112.97 112.97 10.63 o 0.61925 13 9 0 76.38 76.38 8.74 o 0.64548 14 9 0 99.25 99.25 9.96 o 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14893.02 14893.02 122.04 o 0.04163 1 0 1 10233.71 10233.71 101.16 o 0.04470 3 0 1 3489.20 3489.20 59.07 o 0.11350 5 0 1 70293.18 70293.18 265.13 o 0.18542 7 0 1 26754.22 26754.22 163.57 o 0.25787 9 0 1 1963.92 1963.92 44.32 o 0.33050 11 0 1 5502.08 5502.08 74.18 o 0.40322 13 0 1 2285.77 2285.77 47.81 o 0.47598 15 0 1 1.18 1.18 1.08 o 0.54876 17 0 1 111.15 111.15 10.54 o 0.62157 -18 1 1 183.57 183.57 13.55 o 0.65615 -17 1 1 19.83 19.83 4.45 o 0.61985 -16 1 1 30.96 30.96 5.56 o 0.58357 -15 1 1 188.78 188.78 13.74 o 0.54730 -14 1 1 424.68 424.68 20.61 o 0.51106 -13 1 1 7403.28 7403.28 86.04 o 0.47485 -12 1 1 114.19 114.19 10.69 o 0.43867 -11 1 1 10137.10 10137.10 100.68 o 0.40255 -10 1 1 547.86 547.86 23.41 o 0.36648 -9 1 1 13312.66 13312.66 115.38 o 0.33049 -8 1 1 1263.62 1263.62 35.55 o 0.29460 -7 1 1 8294.11 8294.11 91.07 o 0.25888 -6 1 1 27866.33 27866.33 166.93 o 0.22337 -5 1 1 6590.06 6590.06 81.18 o 0.18823 -4 1 1 480.37 480.37 21.92 o 0.15368 -3 1 1 497.84 497.84 22.31 o 0.12025 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2302.06 47.98 o 0.70339 7 1 28 44.46 44.46 6.67 o 0.71814 8 1 28 1684.83 1684.83 41.05 o 0.73440 9 1 28 28.69 28.69 5.36 o 0.75208 10 1 28 1062.44 1062.44 32.60 o 0.77107 11 1 28 34.44 34.44 5.87 o 0.79129 12 1 28 753.26 753.26 27.45 o 0.81264 13 1 28 275.83 275.83 16.61 o 0.83503 14 1 28 82.89 82.89 9.10 o 0.85838 15 1 28 3.02 3.02 1.74 o 0.88262 16 1 28 82.61 82.61 9.09 o 0.90767 17 1 28 42.76 42.76 6.54 o 0.93348 18 1 28 321.14 321.14 17.92 o 0.95997 -18 2 28 365.61 365.61 19.12 o 0.89162 -17 2 28 1.66 1.66 1.29 o 0.86733 -16 2 28 1081.20 1081.20 32.88 o 0.84390 -15 2 28 226.54 226.54 15.05 o 0.82143 -14 2 28 699.50 699.50 26.45 o 0.79998 -13 2 28 4.26 4.26 2.06 o 0.77964 -12 2 28 733.21 733.21 27.08 o 0.76051 -11 2 28 768.76 768.76 27.73 o 0.74268 -10 2 28 2168.12 2168.12 46.56 o 0.72623 -9 2 28 115.15 115.15 10.73 o 0.71127 -8 2 28 1662.89 1662.89 40.78 o 0.69790 -7 2 28 186.66 186.66 13.66 o 0.68620 -6 2 28 1876.14 1876.14 43.31 o 0.67626 -5 2 28 15.17 15.17 3.89 o 0.66816 -4 2 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1715.66 41.42 o 0.84904 -11 8 28 29.64 29.64 5.44 o 0.83310 -10 8 28 1065.13 1065.13 32.64 o 0.81847 -9 8 28 550.82 550.82 23.47 o 0.80523 -8 8 28 683.53 683.53 26.14 o 0.79344 -7 8 28 358.17 358.17 18.93 o 0.78317 -6 8 28 1980.98 1980.98 44.51 o 0.77447 -5 8 28 364.34 364.34 19.09 o 0.76741 -4 8 28 351.44 351.44 18.75 o 0.76203 -3 8 28 62.59 62.59 7.91 o 0.75836 -2 8 28 262.90 262.90 16.21 o 0.75644 -1 8 28 202.45 202.45 14.23 o 0.75626 0 8 28 326.69 326.69 18.07 o 0.75783 1 8 28 21.99 21.99 4.69 o 0.76115 2 8 28 258.60 258.60 16.08 o 0.76619 3 8 28 5.41 5.41 2.33 o 0.77292 4 8 28 873.18 873.18 29.55 o 0.78128 5 8 28 55.00 55.00 7.42 o 0.79124 6 8 28 826.33 826.33 28.75 o 0.80273 7 8 28 6.91 6.91 2.63 o 0.81568 8 8 28 786.07 786.07 28.04 o 0.83004 9 8 28 165.52 165.52 12.87 o 0.84572 10 8 28 113.42 113.42 10.65 o 0.86265 11 8 28 16.95 16.95 4.12 o 0.88077 12 8 28 254.82 254.82 15.96 o 0.89999 13 8 28 147.92 147.92 12.16 o 0.92026 14 8 28 645.03 645.03 25.40 o 0.94150 15 8 28 160.41 160.41 12.67 o 0.96365 16 8 28 627.23 627.23 25.04 o 0.98665 17 8 28 28.49 28.49 5.34 o 1.01044 18 8 28 131.92 131.92 11.49 o 1.03497 -18 9 28 414.81 414.81 20.37 o 0.98886 -17 9 28 407.14 407.14 20.18 o 0.96701 -16 9 28 785.03 785.03 28.02 o 0.94606 -15 9 28 372.58 372.58 19.30 o 0.92607 -14 9 28 1433.80 1433.80 37.87 o 0.90710 -13 9 28 66.04 66.04 8.13 o 0.88921 -12 9 28 27.21 27.21 5.22 o 0.87249 -11 9 28 267.00 267.00 16.34 o 0.85699 -10 9 28 193.52 193.52 13.91 o 0.84277 -9 9 28 8.27 8.27 2.88 o 0.82992 -8 9 28 0.45 0.45 0.67 o 0.81848 -7 9 28 97.99 97.99 9.90 o 0.80853 -6 9 28 195.46 195.46 13.98 o 0.80011 -5 9 28 148.83 148.83 12.20 o 0.79328 -4 9 28 15.31 15.31 3.91 o 0.78808 -3 9 28 90.44 90.44 9.51 o 0.78453 -2 9 28 233.59 233.59 15.28 o 0.78267 -1 9 28 349.82 349.82 18.70 o 0.78249 0 9 28 2162.44 2162.44 46.50 o 0.78402 1 9 28 4.94 4.94 2.22 o 0.78723 2 9 28 222.11 222.11 14.90 o 0.79210 3 9 28 2.28 2.28 1.51 o 0.79860 4 9 28 233.27 233.27 15.27 o 0.80670 5 9 28 26.76 26.76 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