#------------------------------------------------------------------------------ #$Date: 2009-05-13 10:52:48 +0300 (Wed, 13 May 2009) $ #$Revision: 717 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221281.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_2221281_Fobs loop_ _publ_author_name 'Tabatabaee, Masoumeh' 'Aghabozorg, Hossein' 'Attar Gharamaleki, Jafar' 'Sharif, Mahboubeh A.' _publ_section_title ; Acridinium (6-carboxypyridine-2-carboxylato)(pyridine-2,6-dicarboxylato)zincate(II) pentahydrate ; _journal_coeditor_code BQ2129 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m473 _journal_page_last m474 _journal_volume 65 _journal_year 2009 _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 96.051 _cell_angle_gamma 90.000 _cell_length_a 9.6083 _cell_length_b 18.9681 _cell_length_c 15.5435 _exptl_crystal_F_000 1376.00 _reflns_d_resolution_high 0.7330 _[local]_cod_data_source_file bq2129Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' znm in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 399.57 _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 16442.77 17157.98 398.97 o 4 0 0 9522.37 9623.51 230.42 o 6 0 0 6705.77 6741.79 168.75 o 8 0 0 4410.14 4479.74 141.83 o 10 0 0 298.97 275.03 24.80 o 12 0 0 2071.01 2160.17 109.14 o 1 1 0 31634.57 31879.13 463.33 o 2 1 0 35.99 24.64 2.66 o 3 1 0 2831.23 3083.60 54.98 o 4 1 0 665.35 579.20 16.42 o 5 1 0 3725.97 3608.01 71.01 o 6 1 0 323.42 331.42 15.86 o 7 1 0 6826.01 7278.75 116.33 o 8 1 0 122.77 87.91 10.23 o 9 1 0 1721.45 1686.00 40.98 o 10 1 0 0.88 -10.07 9.52 o 11 1 0 1152.07 1130.58 34.59 o 12 1 0 243.86 177.53 25.09 o 13 1 0 1153.84 1347.45 60.76 o 0 2 0 38.22 48.87 3.89 o 1 2 0 236.34 290.33 7.55 o 2 2 0 17094.50 18001.57 262.56 o 3 2 0 1714.99 1702.64 32.49 o 4 2 0 3402.65 3436.96 62.23 o 5 2 0 111.97 86.48 7.14 o 6 2 0 848.10 779.61 21.36 o 7 2 0 1388.75 1343.00 42.29 o 8 2 0 11.87 17.99 7.67 o 9 2 0 347.22 328.73 25.30 o 10 2 0 344.00 307.50 20.03 o 11 2 0 970.15 1032.51 32.72 o 12 2 0 47.15 17.22 31.11 o 1 3 0 3824.83 4076.69 60.67 o 2 3 0 348.54 420.71 10.87 o 3 3 0 348.74 313.39 9.48 o 4 3 0 2145.83 2254.48 49.40 o 5 3 0 320.69 287.76 16.07 o 6 3 0 106.64 78.48 8.39 o 7 3 0 358.09 299.75 14.14 o 8 3 0 19.63 19.21 7.89 o 9 3 0 366.16 280.95 28.42 o 10 3 0 977.90 957.87 35.36 o 11 3 0 171.72 145.40 15.75 o 12 3 0 137.09 104.73 22.91 o 0 4 0 3415.86 3278.93 63.50 o 1 4 0 1306.57 1417.04 20.69 o 2 4 0 151132.70 140901.89 2417.64 o 3 4 0 1046.54 1040.17 18.89 o 4 4 0 2475.19 2412.93 45.58 o 6 4 0 3657.35 3607.71 68.28 o 7 4 0 6.21 -1.54 6.37 o 8 4 0 1448.32 1514.96 41.83 o 9 4 0 451.33 481.46 35.01 o 10 4 0 1640.49 1670.02 38.09 o 11 4 0 297.71 244.25 17.83 o 12 4 0 571.99 577.78 59.80 o 1 5 0 17375.90 18377.67 243.52 o 2 5 0 1670.28 1773.61 28.67 o 3 5 0 43355.45 45286.86 735.32 o 4 5 0 1072.22 1076.60 20.66 o 5 5 0 7178.47 7277.41 126.59 o 6 5 0 0.31 -0.49 5.03 o 7 5 0 1017.58 936.70 25.37 o 8 5 0 230.16 222.17 19.51 o 9 5 0 6614.06 7046.48 129.40 o 10 5 0 47.33 24.78 8.86 o 11 5 0 1027.83 1075.14 33.51 o 12 5 0 5.93 -8.02 29.65 o 0 6 0 601.35 621.17 25.81 o 1 6 0 69.11 42.10 2.74 o 2 6 0 6132.57 6188.86 84.61 o 3 6 0 0.31 -0.57 2.44 o 4 6 0 39054.58 43189.46 627.78 o 5 6 0 439.03 421.34 17.26 o 6 6 0 47.39 32.95 6.51 o 7 6 0 35.79 24.00 7.56 o 8 6 0 3762.76 4026.81 78.57 o 9 6 0 522.74 489.44 18.55 o 10 6 0 1343.59 1446.76 39.33 o 11 6 0 29.35 15.02 17.05 o 12 6 0 254.43 313.08 45.70 o 1 7 0 1104.89 998.07 19.37 o 2 7 0 612.37 636.24 13.61 o 3 7 0 8324.01 8672.32 118.10 o 4 7 0 4480.51 4804.89 94.43 o 5 7 0 1584.78 1585.55 33.76 o 6 7 0 438.59 465.40 16.04 o 7 7 0 1656.99 1668.64 38.18 o 8 7 0 1562.17 1626.19 34.76 o 9 7 0 1115.14 1182.30 29.20 o 10 7 0 95.17 52.01 12.61 o 11 7 0 295.07 296.15 20.84 o 12 7 0 6.25 -8.02 28.20 o 0 8 0 2779.40 2853.99 58.16 o 1 8 0 4.14 3.60 2.40 o 2 8 0 98.82 72.97 4.31 o 3 8 0 6926.60 7742.76 112.56 o 4 8 0 16869.42 18933.09 253.77 o 5 8 0 163.25 146.68 12.97 o 6 8 0 103.27 104.34 8.26 o 7 8 0 399.67 358.66 14.37 o 8 8 0 53.48 38.34 8.19 o 9 8 0 88.93 74.18 11.82 o 10 8 0 69.90 43.91 11.87 o 11 8 0 32.66 19.02 13.05 o 12 8 0 39.01 -11.18 30.87 o 1 9 0 802.01 714.93 15.27 o 2 9 0 894.79 973.43 17.11 o 3 9 0 21491.14 22779.95 303.60 o 4 9 0 1321.71 1375.22 23.66 o 5 9 0 4354.77 4642.75 67.81 o 6 9 0 267.45 250.67 11.18 o 7 9 0 5037.73 5094.13 96.74 o 8 9 0 186.43 175.56 16.88 o 9 9 0 1036.52 958.87 30.35 o 10 9 0 231.96 215.35 17.64 o 11 9 0 290.22 273.54 20.87 o 12 9 0 0.76 22.68 22.07 o 0 10 0 4947.72 4732.42 94.62 o 1 10 0 15.93 6.24 3.22 o 2 10 0 7850.56 8116.41 125.23 o 3 10 0 732.64 691.31 16.46 o 4 10 0 528.49 512.43 11.99 o 5 10 0 3.07 0.62 4.15 o 6 10 0 13890.01 14267.34 244.09 o 7 10 0 132.06 114.24 11.81 o 8 10 0 1234.14 1242.15 34.71 o 9 10 0 124.29 106.68 13.58 o 10 10 0 505.21 574.68 25.85 o 11 10 0 11.83 1.58 13.35 o 12 10 0 178.42 246.16 39.99 o 1 11 0 10382.30 10592.02 144.16 o 2 11 0 379.04 334.80 9.22 o 3 11 0 423.96 385.92 10.01 o 4 11 0 14.99 8.95 3.90 o 5 11 0 9102.62 9545.23 147.11 o 6 11 0 9173.54 10010.77 176.23 o 7 11 0 7286.52 7859.75 142.92 o 8 11 0 48.69 26.63 10.42 o 9 11 0 390.53 387.99 21.08 o 10 11 0 3.94 -9.72 11.67 o 11 11 0 289.66 286.14 21.53 o 0 12 0 11308.29 12220.40 235.01 o 1 12 0 222.46 171.56 7.39 o 2 12 0 2333.65 2432.18 37.90 o 3 12 0 603.80 536.46 17.62 o 4 12 0 15.79 10.80 5.55 o 5 12 0 2032.93 2131.63 40.66 o 6 12 0 399.32 436.47 19.99 o 7 12 0 115.15 109.23 12.38 o 8 12 0 580.58 610.21 37.57 o 9 12 0 69.19 27.09 11.62 o 10 12 0 333.14 297.65 20.78 o 11 12 0 488.65 519.87 31.50 o 1 13 0 113.69 100.60 6.23 o 2 13 0 56.73 43.91 6.09 o 3 13 0 124.83 115.21 12.27 o 4 13 0 348.38 305.42 12.63 o 5 13 0 5433.69 5587.96 104.18 o 6 13 0 379.33 396.46 19.35 o 7 13 0 128.78 73.72 11.94 o 8 13 0 1.74 -5.01 10.22 o 9 13 0 8.70 -11.82 11.46 o 10 13 0 6.28 -25.75 12.87 o 11 13 0 20.76 7.42 19.28 o 0 14 0 2775.04 2786.79 61.53 o 1 14 0 3.09 -6.76 4.33 o 2 14 0 12.74 1.46 5.40 o 3 14 0 116.91 89.29 9.76 o 4 14 0 1002.66 1031.66 24.52 o 5 14 0 324.21 276.46 15.88 o 6 14 0 2866.79 2997.37 78.20 o 7 14 0 25.59 10.10 10.67 o 8 14 0 1059.93 981.37 32.59 o 9 14 0 96.52 95.77 15.78 o 10 14 0 57.61 58.52 16.22 o 1 15 0 3310.06 3516.02 59.48 o 2 15 0 60.22 47.42 7.09 o 3 15 0 3479.64 3668.33 63.14 o 4 15 0 833.97 798.36 21.43 o 5 15 0 3151.80 3177.58 80.62 o 6 15 0 157.07 138.43 13.58 o 7 15 0 1519.07 1617.05 42.87 o 8 15 0 412.85 369.29 38.31 o 9 15 0 213.06 205.06 19.20 o 10 15 0 49.22 38.31 16.55 o 0 16 0 609.47 572.84 27.12 o 1 16 0 11.02 3.79 6.06 o 2 16 0 3051.88 3177.18 57.12 o 3 16 0 6.01 2.32 6.74 o 4 16 0 4731.19 5192.10 98.71 o 5 16 0 253.67 199.77 16.30 o 6 16 0 614.87 692.55 26.78 o 7 16 0 778.83 787.28 29.71 o 8 16 0 205.04 231.84 19.50 o 9 16 0 22.71 4.94 14.23 o 10 16 0 693.59 698.96 33.12 o 1 17 0 366.28 418.20 21.93 o 2 17 0 371.42 367.27 14.79 o 3 17 0 974.86 889.93 23.38 o 4 17 0 18.71 2.52 9.39 o 5 17 0 1461.48 1566.10 40.81 o 6 17 0 75.32 46.96 11.92 o 7 17 0 7.67 -3.18 11.84 o 8 17 0 25.47 12.43 13.70 o 9 17 0 488.19 644.15 31.14 o 0 18 0 147.73 118.15 16.06 o 1 18 0 250.07 240.67 14.45 o 2 18 0 64.31 40.84 9.56 o 3 18 0 695.75 669.41 20.42 o 4 18 0 8.40 0.02 10.95 o 5 18 0 6.83 0.81 10.24 o 6 18 0 15.49 1.10 11.46 o 7 18 0 33.53 42.13 13.41 o 8 18 0 131.83 107.60 18.77 o 9 18 0 35.38 19.66 16.34 o 1 19 0 421.77 449.56 19.62 o 2 19 0 403.88 378.97 18.38 o 3 19 0 1657.62 1686.82 49.07 o 4 19 0 6.53 -13.33 9.97 o 5 19 0 9.13 0.27 11.12 o 6 19 0 3.38 3.15 11.84 o 7 19 0 212.12 141.61 19.13 o 8 19 0 172.15 169.50 20.11 o 0 20 0 59.21 52.20 15.38 o 1 20 0 743.91 721.56 29.58 o 2 20 0 1930.76 2028.71 47.33 o 3 20 0 330.51 358.02 23.05 o 4 20 0 1275.97 1310.44 49.20 o 5 20 0 39.88 20.75 13.94 o 6 20 0 119.31 107.59 15.75 o 7 20 0 0.10 -9.42 14.93 o 8 20 0 78.14 102.89 18.93 o 1 21 0 602.96 639.81 24.62 o 2 21 0 109.86 77.22 15.08 o 3 21 0 1496.54 1602.64 49.26 o 4 21 0 0.96 3.49 14.00 o 5 21 0 1021.37 1074.08 81.92 o 6 21 0 0.90 -4.45 15.67 o 7 21 0 749.40 856.07 35.06 o 0 22 0 28.35 4.78 16.65 o 1 22 0 4.70 4.50 10.85 o 2 22 0 100.67 92.49 15.71 o 3 22 0 0.86 5.63 14.49 o 4 22 0 225.87 249.18 22.61 o 5 22 0 0.90 -7.81 15.34 o 6 22 0 514.74 518.64 76.18 o 1 23 0 387.27 331.11 24.58 o 2 23 0 150.14 103.54 19.54 o 3 23 0 200.42 205.28 31.43 o 4 23 0 13.72 2.06 15.82 o 5 23 0 597.08 673.61 35.33 o 0 24 0 1231.50 1302.47 54.35 o 1 24 0 1648.19 1809.45 55.23 o 2 24 0 4.75 -12.78 14.61 o 3 24 0 0.59 -7.57 16.44 o 4 24 0 7.42 -22.43 16.15 o 1 25 0 634.34 693.49 35.96 o 2 25 0 0.02 2.96 17.06 o 3 25 0 24.55 51.91 18.50 o -13 0 1 210.69 138.79 44.00 o -11 0 1 139.14 120.93 21.48 o -9 0 1 88.43 58.74 14.33 o -7 0 1 1335.82 1326.30 102.45 o -5 0 1 112.72 71.68 9.87 o -3 0 1 4327.82 4829.91 143.17 o -1 0 1 7953.92 8716.91 164.37 o 1 0 1 538.76 527.51 27.59 o 3 0 1 2795.46 3120.86 186.92 o 5 0 1 43.08 61.80 9.07 o 7 0 1 183.75 175.07 29.29 o 9 0 1 260.70 253.41 21.68 o 11 0 1 91.27 70.73 26.74 o -13 1 1 130.21 95.50 25.15 o -12 1 1 1052.90 1182.92 37.52 o -11 1 1 4392.47 4775.82 96.22 o -10 1 1 7.67 3.25 9.81 o -9 1 1 120.53 98.85 12.45 o -8 1 1 52.00 29.55 8.37 o -7 1 1 2074.31 2063.23 44.73 o -6 1 1 274.99 249.13 12.36 o -5 1 1 1833.01 1849.42 38.08 o -4 1 1 184.53 139.11 13.05 o -3 1 1 3530.82 3790.73 66.72 o -2 1 1 85.28 63.75 3.77 o -1 1 1 16823.93 17340.17 252.62 o 0 1 1 2441.08 2620.33 43.64 o 1 1 1 4154.04 4563.24 67.54 o 2 1 1 83.31 48.10 4.70 o 3 1 1 908.57 763.41 16.82 o 4 1 1 3903.24 3826.97 68.41 o 5 1 1 8339.13 8839.71 151.47 o 6 1 1 7356.50 7752.37 135.37 o 7 1 1 1241.88 1216.55 29.86 o 8 1 1 41.86 27.86 8.07 o 9 1 1 6.06 -1.39 8.39 o 10 1 1 290.88 264.51 21.00 o 11 1 1 479.00 488.16 33.60 o 12 1 1 2.62 -19.36 18.30 o -13 2 1 169.25 137.99 27.73 o -12 2 1 1664.16 1896.18 65.48 o -11 2 1 33.34 13.95 11.34 o -10 2 1 2173.72 2220.61 52.02 o -9 2 1 890.72 885.05 38.35 o -8 2 1 1009.52 1018.52 28.48 o -7 2 1 455.50 462.42 17.94 o -6 2 1 6735.71 6760.29 137.76 o -5 2 1 65.62 56.42 7.66 o -4 2 1 4278.48 3938.10 70.72 o -3 2 1 5089.56 5366.44 92.30 o -2 2 1 4892.83 5105.95 76.80 o -1 2 1 140.13 118.33 3.56 o 0 2 1 28882.00 28759.88 417.88 o 1 2 1 426.15 421.55 8.72 o 2 2 1 21331.95 23245.82 338.12 o 3 2 1 2215.38 2200.18 42.03 o 4 2 1 1204.78 1174.01 26.14 o 5 2 1 11.27 12.21 4.84 o 6 2 1 3486.15 3482.91 65.88 o 7 2 1 543.63 472.74 17.82 o 8 2 1 370.59 385.25 17.03 o 9 2 1 0.62 -12.64 7.85 o 10 2 1 227.12 221.29 18.74 o 11 2 1 97.58 41.55 17.34 o 12 2 1 402.03 446.39 61.86 o -12 3 1 115.80 100.20 18.78 o -11 3 1 822.16 797.84 32.52 o -10 3 1 788.32 755.15 23.20 o -9 3 1 4466.54 4705.86 91.54 o -8 3 1 590.21 566.09 20.72 o -7 3 1 2597.11 2593.04 63.19 o -6 3 1 464.19 484.08 17.51 o -5 3 1 6068.86 6323.11 111.14 o -4 3 1 101.46 70.76 7.48 o -3 3 1 12772.29 13581.28 225.75 o -2 3 1 1986.96 2225.06 31.78 o -1 3 1 14681.16 15307.73 222.59 o 0 3 1 982.27 973.20 17.40 o 1 3 1 17118.57 18068.15 262.80 o 2 3 1 9860.64 10856.83 159.49 o 3 3 1 12067.00 12435.19 183.43 o 4 3 1 1706.83 1912.81 37.25 o 5 3 1 6452.28 6684.21 136.23 o 6 3 1 619.21 601.31 23.02 o 7 3 1 6469.06 6624.69 118.67 o 8 3 1 195.70 146.64 19.96 o 9 3 1 1412.65 1464.82 36.99 o 10 3 1 259.21 240.90 22.66 o 11 3 1 661.37 704.24 52.26 o 12 3 1 123.16 110.44 23.33 o -12 4 1 220.71 246.77 41.32 o -11 4 1 117.54 78.46 13.95 o -10 4 1 762.63 788.02 24.03 o -9 4 1 150.31 117.96 12.71 o -8 4 1 337.17 280.98 15.54 o -7 4 1 8.95 2.86 6.31 o -6 4 1 3059.03 3004.36 58.65 o -5 4 1 6.62 -7.03 4.31 o -4 4 1 2734.33 2922.59 54.21 o -3 4 1 28.47 22.69 5.31 o -2 4 1 159656.06 148780.56 2645.55 o -1 4 1 4865.77 5343.67 79.52 o 0 4 1 627.33 598.19 10.68 o 1 4 1 11140.06 11995.35 175.25 o 2 4 1 5031.88 5682.49 84.99 o 3 4 1 2619.42 2580.03 42.41 o 4 4 1 265.09 353.73 11.28 o 5 4 1 745.28 729.83 20.94 o 6 4 1 2418.12 2508.54 49.98 o 7 4 1 277.75 269.08 13.65 o 8 4 1 726.03 668.75 21.60 o 9 4 1 23.96 15.87 8.99 o 10 4 1 2004.81 2093.49 49.11 o 11 4 1 2.94 -8.75 16.74 o 12 4 1 31.63 19.20 26.98 o -12 5 1 25.91 42.80 20.76 o -11 5 1 18.09 -4.85 11.33 o -10 5 1 34.03 14.35 9.53 o -9 5 1 1319.11 1356.53 31.70 o -8 5 1 250.42 213.35 14.57 o -7 5 1 442.06 380.56 14.45 o -6 5 1 254.24 205.04 10.05 o -5 5 1 576.91 565.32 14.78 o -4 5 1 356.12 303.10 9.63 o -3 5 1 2559.82 2919.72 42.23 o -2 5 1 1459.46 1514.49 24.70 o -1 5 1 14968.95 15867.04 231.15 o 0 5 1 3917.48 4324.11 59.16 o 1 5 1 1.22 2.67 1.78 o 2 5 1 857.36 901.09 16.24 o 3 5 1 2466.83 2702.43 47.98 o 4 5 1 477.57 561.32 13.03 o 5 5 1 1229.99 1284.29 28.46 o 6 5 1 29.23 7.06 5.71 o 7 5 1 301.26 306.50 21.51 o 8 5 1 3086.88 3299.05 66.13 o 9 5 1 379.04 340.21 27.79 o 10 5 1 226.42 186.14 21.68 o 11 5 1 48.44 29.81 19.81 o 12 5 1 1.20 -6.32 27.71 o -12 6 1 13.91 14.18 20.49 o -11 6 1 128.78 116.43 15.34 o -10 6 1 938.16 949.06 27.28 o -9 6 1 38.48 14.53 8.13 o -8 6 1 1801.57 1780.06 49.69 o -7 6 1 702.54 627.72 17.99 o -6 6 1 99.62 51.51 6.29 o -5 6 1 583.28 511.50 14.03 o -4 6 1 1145.70 1176.55 25.07 o -3 6 1 1613.72 1522.54 26.67 o -2 6 1 5788.51 5868.58 80.36 o -1 6 1 2959.24 2869.15 40.64 o 0 6 1 518.49 505.07 9.38 o 1 6 1 12591.39 13314.30 195.08 o 2 6 1 7903.61 8565.97 127.24 o 3 6 1 2306.53 2486.60 40.32 o 4 6 1 7338.63 7961.00 120.26 o 5 6 1 699.19 685.87 18.47 o 6 6 1 114.24 92.62 8.22 o 7 6 1 734.40 735.86 23.04 o 8 6 1 91.58 73.18 9.78 o 9 6 1 2677.74 2793.06 68.17 o 10 6 1 98.21 65.39 12.32 o 11 6 1 97.53 63.23 20.11 o 12 6 1 2.37 -5.35 29.90 o -12 7 1 0.11 26.93 17.18 o -11 7 1 134.73 104.66 15.48 o -10 7 1 0.50 -9.53 11.86 o -9 7 1 2933.02 3062.05 65.48 o -8 7 1 832.80 804.94 22.07 o 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