#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:02:24 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181214 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/93/2229331.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_2229331_Fobs loop_ _publ_author_name 'Pasdar, Hoda' 'Ebdam, Ali' 'Aghabozorg, Hossein' 'Notash, Behrouz' _publ_section_title ; Bis(2-amino-6-methylpyridinium) tris(pyridine-2,6-dicarboxylato)zirconate(IV) dihydrate ; _journal_coeditor_code BT5467 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m294 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.579 _cell_angle_gamma 90.000 _cell_length_a 18.7193 _cell_length_b 10.5359 _cell_length_c 18.7812 _exptl_crystal_F_000 1488.00 _reflns_d_resolution_high 0.7280 _cod_data_source_file bt5467Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KHD70H in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 232.49 _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' '-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 0 53539.79 57567.01 165.40 o 4 0 0 21626.74 21145.20 228.67 o 6 0 0 5267.87 5514.53 91.74 o 8 0 0 28116.82 27638.05 126.41 o 10 0 0 2900.45 2874.60 20.54 o 12 0 0 32836.21 32479.45 227.98 o 14 0 0 2240.80 2303.91 25.70 o 16 0 0 1625.29 1671.36 20.58 o 18 0 0 37.49 42.37 12.90 o 20 0 0 2305.00 2341.55 33.94 o 22 0 0 2565.91 2528.84 38.21 o 24 0 0 945.17 909.95 37.29 o 5 1 0 2458.86 2896.85 27.98 o 7 1 0 650.68 641.63 16.17 o 9 1 0 12914.58 13263.44 130.48 o 11 1 0 16571.99 17118.71 146.53 o 13 1 0 14639.73 14847.66 144.12 o 15 1 0 1760.22 1802.64 41.27 o 17 1 0 66.34 80.33 11.09 o 19 1 0 691.96 695.80 15.11 o 21 1 0 517.64 544.02 18.97 o 23 1 0 333.10 372.45 23.71 o 0 2 0 16294.40 16672.32 104.13 o 2 2 0 1302.88 1440.29 31.66 o 4 2 0 21739.63 23114.34 478.26 o 6 2 0 2.61 24.26 12.38 o 8 2 0 637.11 556.38 18.83 o 10 2 0 3732.63 3670.46 22.83 o 12 2 0 5081.14 4943.29 92.08 o 14 2 0 461.07 481.69 12.31 o 16 2 0 4287.29 4370.02 24.93 o 18 2 0 2981.89 3034.31 30.23 o 20 2 0 283.38 279.13 17.07 o 22 2 0 5.40 -0.09 16.09 o 24 2 0 219.40 179.28 28.02 o 1 3 0 12742.92 13504.55 120.44 o 3 3 0 174.73 213.13 17.57 o 5 3 0 20227.68 20224.02 519.58 o 7 3 0 149.22 127.02 13.19 o 9 3 0 3872.54 4132.87 97.47 o 11 3 0 603.75 572.48 20.52 o 13 3 0 315.80 335.80 14.36 o 15 3 0 2669.86 2724.06 39.53 o 17 3 0 3385.45 3270.86 20.04 o 19 3 0 0.50 10.71 17.14 o 21 3 0 400.73 429.78 17.81 o 23 3 0 3.29 17.76 18.86 o 0 4 0 3033.26 3119.59 39.71 o 2 4 0 2443.56 2501.81 47.20 o 4 4 0 2679.84 2676.94 26.87 o 6 4 0 10.96 98.18 28.30 o 8 4 0 5714.04 6196.83 35.80 o 10 4 0 8560.73 8201.04 205.46 o 12 4 0 190.85 217.34 28.84 o 14 4 0 32.42 53.13 11.12 o 16 4 0 550.75 577.39 20.53 o 18 4 0 20.95 36.72 16.52 o 20 4 0 2.03 19.20 15.31 o 22 4 0 561.26 534.52 19.28 o 1 5 0 13536.35 13466.93 172.77 o 3 5 0 1877.96 1732.98 38.44 o 5 5 0 4361.81 4861.34 136.92 o 7 5 0 6135.64 6041.52 91.86 o 9 5 0 3110.28 2869.67 46.06 o 11 5 0 5148.02 5249.34 108.24 o 13 5 0 1604.12 1627.91 35.17 o 15 5 0 1065.57 1089.47 15.21 o 17 5 0 366.33 362.35 15.72 o 19 5 0 1594.98 1611.12 31.50 o 21 5 0 271.44 266.10 21.06 o 0 6 0 269.36 146.31 23.72 o 2 6 0 1296.87 933.51 16.73 o 4 6 0 5958.43 5747.17 31.50 o 6 6 0 4716.30 4423.70 130.96 o 8 6 0 6603.21 6755.80 152.07 o 10 6 0 10011.92 10364.73 264.69 o 12 6 0 2889.42 2934.01 42.95 o 14 6 0 2361.50 2418.37 43.66 o 16 6 0 1848.97 1861.05 33.14 o 18 6 0 823.33 761.64 19.47 o 20 6 0 532.03 530.86 19.06 o 22 6 0 677.57 636.82 24.23 o 1 7 0 3982.08 3921.53 82.81 o 3 7 0 6303.19 6247.63 173.78 o 5 7 0 10078.58 9850.04 36.57 o 7 7 0 5374.22 5523.63 31.18 o 9 7 0 1791.26 1841.39 30.03 o 11 7 0 613.98 678.17 18.89 o 13 7 0 345.72 324.71 15.37 o 15 7 0 1583.70 1558.16 27.55 o 17 7 0 1937.90 1928.59 41.51 o 19 7 0 981.99 1022.27 54.60 o 21 7 0 408.32 377.97 19.70 o 0 8 0 142.60 117.45 24.71 o 2 8 0 10071.78 9795.51 38.32 o 4 8 0 3165.07 3214.32 25.70 o 6 8 0 6657.82 6752.82 162.08 o 8 8 0 4511.68 4343.74 93.36 o 10 8 0 5048.60 5134.87 50.38 o 12 8 0 1704.52 1728.08 21.97 o 14 8 0 3515.22 3576.23 31.49 o 16 8 0 818.60 864.99 19.37 o 18 8 0 555.67 547.86 18.34 o 20 8 0 237.49 217.46 21.07 o 1 9 0 4165.10 3969.60 51.87 o 3 9 0 224.90 238.71 18.04 o 5 9 0 1600.22 1496.39 27.98 o 7 9 0 7.72 26.06 19.72 o 9 9 0 886.48 832.66 20.79 o 11 9 0 2188.91 2224.93 26.46 o 13 9 0 1202.74 1250.52 19.02 o 15 9 0 32.77 61.58 15.81 o 17 9 0 124.25 109.48 18.94 o 0 10 0 258.40 253.91 26.27 o 2 10 0 796.97 795.09 31.12 o 4 10 0 0.04 22.47 15.70 o 6 10 0 5.98 0.38 15.98 o 8 10 0 223.72 238.44 18.55 o 10 10 0 86.60 86.42 15.65 o 12 10 0 206.21 195.33 18.16 o 14 10 0 117.20 132.49 17.63 o 16 10 0 113.68 126.64 20.79 o 1 11 0 16.88 34.49 18.52 o 3 11 0 479.62 415.98 19.59 o 5 11 0 18.49 6.76 14.39 o 7 11 0 203.82 185.68 20.74 o 9 11 0 218.64 247.04 15.73 o 11 11 0 218.78 227.98 15.80 o 13 11 0 63.57 49.09 19.39 o 15 11 0 125.60 150.45 21.49 o 0 12 0 1358.12 1359.97 31.70 o 2 12 0 359.24 368.83 17.66 o 4 12 0 49.06 34.80 20.63 o 6 12 0 52.69 33.03 17.39 o 8 12 0 141.89 181.34 24.47 o 10 12 0 79.83 52.99 18.67 o 12 12 0 673.41 679.05 30.62 o 1 13 0 1746.75 1654.66 52.70 o 3 13 0 148.52 159.42 29.66 o 5 13 0 202.54 183.14 24.72 o 7 13 0 215.95 196.11 23.97 o 9 13 0 448.70 485.71 21.63 o 0 14 0 1493.33 1497.70 42.47 o 2 14 0 1769.87 1858.23 28.06 o 4 14 0 595.63 562.76 41.24 o -23 1 1 366.26 332.28 20.86 o -21 1 1 716.73 699.98 16.25 o -19 1 1 299.67 320.93 22.99 o -17 1 1 341.40 330.73 10.99 o -15 1 1 587.60 595.24 16.49 o -13 1 1 3697.20 3964.32 69.79 o -11 1 1 3345.63 3529.31 21.04 o -9 1 1 5272.02 5209.37 74.45 o -7 1 1 6.97 30.22 9.15 o -5 1 1 976.41 1160.34 31.52 o -3 1 1 119.88 202.75 14.89 o -1 1 1 33242.91 36441.32 1046.79 o 1 1 1 1500.20 1912.19 44.11 o 3 1 1 4323.11 4609.29 161.68 o 5 1 1 475.05 494.86 16.89 o 7 1 1 17.95 16.53 10.28 o 9 1 1 826.77 849.22 19.22 o 11 1 1 3619.49 3587.49 40.52 o 13 1 1 311.51 309.76 14.26 o 15 1 1 982.14 1038.54 22.12 o 17 1 1 2074.20 2196.31 16.33 o 19 1 1 926.76 974.60 18.39 o 21 1 1 271.40 277.45 26.93 o 23 1 1 271.28 278.54 25.13 o -24 2 1 272.44 275.25 19.16 o -22 2 1 130.34 129.85 19.05 o -20 2 1 528.02 539.20 17.43 o -18 2 1 209.69 209.28 13.72 o -16 2 1 1058.75 1091.35 14.65 o -14 2 1 4116.13 4052.57 20.33 o -12 2 1 7134.19 7200.84 80.10 o -10 2 1 14125.37 14674.53 116.31 o -8 2 1 8034.42 8754.80 121.57 o -6 2 1 11.94 57.59 25.89 o -4 2 1 257.40 214.44 12.83 o -2 2 1 14247.87 14864.95 63.74 o 0 2 1 1657.44 1696.34 29.27 o 2 2 1 203.16 328.77 26.07 o 4 2 1 4818.46 4959.89 39.07 o 6 2 1 14772.97 14557.25 341.57 o 8 2 1 1373.62 1255.67 35.79 o 10 2 1 4825.96 4827.83 25.06 o 12 2 1 4507.72 4685.76 49.92 o 14 2 1 2343.48 2274.76 23.16 o 16 2 1 3219.97 3317.18 34.82 o 18 2 1 4400.71 4295.18 32.40 o 20 2 1 547.16 537.58 17.25 o 22 2 1 39.77 55.06 21.12 o -23 3 1 552.74 599.87 19.92 o -21 3 1 634.36 639.38 17.98 o -19 3 1 1618.47 1652.60 27.92 o -17 3 1 496.29 514.70 15.84 o -15 3 1 2392.50 2327.51 22.64 o -13 3 1 1067.00 1082.95 15.39 o -11 3 1 2686.57 2447.98 23.52 o -9 3 1 823.11 803.23 21.26 o -7 3 1 15023.92 14602.59 205.96 o -5 3 1 4.69 52.92 14.34 o -3 3 1 8323.84 7563.45 176.03 o -1 3 1 2710.90 2769.03 27.75 o 1 3 1 7257.43 7309.69 70.68 o 3 3 1 43.84 53.53 16.28 o 5 3 1 27394.80 26600.92 526.55 o 7 3 1 13012.74 13687.65 285.13 o 9 3 1 2960.68 2883.60 19.94 o 11 3 1 4.98 30.59 12.55 o 13 3 1 735.50 721.01 17.84 o 15 3 1 4010.74 3889.25 59.76 o 17 3 1 4605.22 4581.99 60.98 o 19 3 1 2153.09 2025.80 20.00 o 21 3 1 688.91 646.33 17.05 o 23 3 1 262.58 253.34 19.97 o -22 4 1 1112.54 1144.58 33.60 o -20 4 1 2043.83 2039.78 19.19 o -18 4 1 1972.13 2045.98 37.60 o -16 4 1 877.05 913.41 15.88 o -14 4 1 1024.57 1052.03 20.68 o -12 4 1 1598.14 1568.92 20.44 o -10 4 1 3858.50 3910.07 40.22 o -8 4 1 12015.15 11951.12 270.25 o -6 4 1 31967.85 31999.36 417.20 o -4 4 1 4220.16 4166.49 30.09 o -2 4 1 468.13 351.07 30.50 o 0 4 1 12956.54 12680.21 47.98 o 2 4 1 35765.52 34356.72 457.91 o 4 4 1 10293.21 10165.51 44.94 o 6 4 1 16877.49 16853.05 385.13 o 8 4 1 17704.44 17710.10 121.03 o 10 4 1 2758.60 2802.12 19.53 o 12 4 1 331.44 353.94 14.40 o 14 4 1 3202.34 3096.07 38.18 o 16 4 1 3723.92 3587.09 21.90 o 18 4 1 1963.89 1949.22 21.33 o 20 4 1 1665.90 1598.50 20.95 o 22 4 1 921.28 888.19 29.21 o -23 5 1 111.07 109.97 19.86 o -21 5 1 158.90 143.49 16.93 o -19 5 1 1882.13 1876.30 19.00 o -17 5 1 1113.93 1154.61 29.59 o -15 5 1 7.47 18.29 13.95 o -13 5 1 182.16 156.28 14.01 o -11 5 1 3668.18 3649.50 48.55 o -9 5 1 3317.18 3152.49 67.17 o -7 5 1 2999.05 2819.29 71.90 o -5 5 1 4972.24 4684.51 53.19 o -3 5 1 4614.58 4219.62 89.55 o -1 5 1 5891.70 6662.37 34.34 o 1 5 1 34.47 22.70 18.01 o 3 5 1 12393.02 12881.65 217.92 o 5 5 1 6015.94 6216.14 131.91 o 7 5 1 4650.57 4872.24 97.25 o 9 5 1 775.69 765.04 22.04 o 11 5 1 1876.38 1966.47 24.97 o 13 5 1 457.42 484.76 15.04 o 15 5 1 1249.17 1277.84 16.35 o 17 5 1 561.08 581.68 17.02 o 19 5 1 1117.84 1107.09 19.81 o 21 5 1 284.61 282.73 19.19 o -22 6 1 49.40 67.56 19.90 o -20 6 1 28.68 41.31 18.38 o -18 6 1 501.69 476.36 17.95 o -16 6 1 546.98 547.31 14.54 o -14 6 1 56.77 62.82 13.06 o -12 6 1 623.05 610.92 21.72 o -10 6 1 32.23 48.35 12.59 o -8 6 1 158.54 207.86 12.48 o -6 6 1 2172.26 2100.63 20.92 o -4 6 1 462.07 446.79 17.21 o -2 6 1 164.89 182.28 16.33 o 0 6 1 4253.61 4338.29 27.45 o 2 6 1 3416.74 3260.81 98.66 o 4 6 1 4348.62 4407.14 141.22 o 6 6 1 2088.75 2010.64 24.47 o 8 6 1 9.11 23.70 17.85 o 10 6 1 301.17 315.28 14.71 o 12 6 1 60.35 52.82 14.37 o 14 6 1 195.62 221.51 13.57 o 16 6 1 61.23 59.50 14.44 o 18 6 1 244.28 246.98 18.37 o 20 6 1 190.33 179.17 17.97 o -21 7 1 78.49 108.00 20.98 o -19 7 1 244.46 250.14 19.10 o -17 7 1 296.46 333.54 17.20 o -15 7 1 521.58 527.96 16.87 o -13 7 1 17.71 12.35 13.03 o -11 7 1 1678.61 1625.13 15.74 o -9 7 1 2515.37 2396.08 47.99 o -7 7 1 57.43 67.67 24.08 o -5 7 1 1843.62 1938.02 53.85 o -3 7 1 1497.61 1621.26 22.82 o -1 7 1 256.58 357.09 19.61 o 1 7 1 499.99 492.27 15.56 o 3 7 1 932.69 845.58 18.95 o 5 7 1 17.25 45.15 18.07 o 7 7 1 113.37 136.17 23.01 o 9 7 1 43.80 68.24 20.05 o 11 7 1 266.10 303.39 13.21 o 13 7 1 47.07 49.95 14.59 o 15 7 1 101.35 122.76 17.57 o 17 7 1 16.48 17.89 16.86 o 19 7 1 9.52 35.43 17.03 o -20 8 1 640.29 635.37 19.46 o -18 8 1 1563.73 1546.14 20.74 o -16 8 1 668.28 670.02 19.20 o -14 8 1 33.35 37.59 12.60 o -12 8 1 12.10 15.38 13.54 o -10 8 1 394.22 404.29 16.62 o -8 8 1 1026.95 991.89 19.84 o -6 8 1 1998.29 1948.92 23.71 o -4 8 1 4864.95 4706.31 90.51 o -2 8 1 419.57 435.01 27.35 o 0 8 1 661.49 676.04 20.63 o 2 8 1 269.70 270.29 19.20 o 4 8 1 3730.10 3834.50 98.63 o 6 8 1 927.32 916.23 20.47 o 8 8 1 1833.56 1708.66 25.21 o 10 8 1 108.70 160.83 14.44 o 12 8 1 357.43 315.51 16.31 o 14 8 1 4.39 18.95 20.43 o 16 8 1 950.72 1010.15 20.95 o 18 8 1 328.60 302.79 18.28 o -19 9 1 906.17 888.31 22.81 o -17 9 1 934.96 953.34 20.39 o -15 9 1 1257.36 1271.95 57.89 o -13 9 1 466.70 437.84 23.13 o -11 9 1 439.20 396.62 17.44 o -9 9 1 2231.65 2273.81 19.74 o -7 9 1 8033.85 8147.11 187.78 o -5 9 1 5575.90 5530.50 63.45 o -3 9 1 1399.33 1396.52 19.43 o -1 9 1 27.44 75.63 19.01 o 1 9 1 4306.58 4494.07 55.04 o 3 9 1 2276.80 2311.64 42.44 o 5 9 1 3619.29 3557.20 25.66 o 7 9 1 7166.98 7152.27 211.54 o 9 9 1 3155.13 3111.17 107.45 o 11 9 1 180.46 171.02 16.13 o 13 9 1 1252.36 1325.39 19.87 o 15 9 1 1805.25 1896.11 19.82 o 17 9 1 852.85 887.53 27.13 o -16 10 1 859.82 892.28 22.27 o -14 10 1 338.85 328.51 20.12 o -12 10 1 573.59 564.76 17.61 o -10 10 1 378.61 404.47 15.15 o -8 10 1 1533.91 1670.81 40.69 o -6 10 1 1806.75 1804.40 39.13 o -4 10 1 3290.23 3229.13 53.31 o -2 10 1 2336.42 2225.93 23.27 o 0 10 1 5977.78 5672.53 85.52 o 2 10 1 2111.73 2016.57 47.49 o 4 10 1 8685.42 8061.37 148.80 o 6 10 1 3076.71 2973.86 23.50 o 8 10 1 2150.96 2100.28 108.72 o 10 10 1 320.99 329.30 17.50 o 12 10 1 1661.94 1719.90 21.30 o 14 10 1 1083.91 1092.28 28.28 o 16 10 1 1024.45 1068.31 22.63 o -15 11 1 748.33 742.22 22.21 o -13 11 1 564.91 579.17 18.54 o -11 11 1 257.18 243.96 30.14 o -9 11 1 856.79 923.77 22.90 o -7 11 1 613.86 600.64 21.61 o -5 11 1 1588.62 1695.76 23.54 o -3 11 1 1555.83 1541.85 37.95 o -1 11 1 917.81 915.33 20.42 o 1 11 1 765.28 730.88 29.82 o 3 11 1 2093.81 2076.26 24.83 o 5 11 1 1195.98 1187.56 21.68 o 7 11 1 420.05 384.38 21.33 o 9 11 1 307.15 257.26 18.83 o 11 11 1 1196.17 1201.06 32.95 o 13 11 1 1009.93 1032.98 23.11 o 15 11 1 359.16 342.68 23.39 o -12 12 1 727.78 820.10 30.21 o -10 12 1 292.69 270.81 18.70 o -8 12 1 875.78 880.84 19.95 o -6 12 1 925.59 860.85 20.25 o -4 12 1 1093.63 1116.76 23.86 o -2 12 1 1256.73 1210.38 30.54 o 0 12 1 507.06 522.89 21.49 o 2 12 1 267.33 242.33 21.86 o 4 12 1 157.48 149.87 20.05 o 6 12 1 193.36 187.79 26.71 o 8 12 1 64.95 74.60 21.46 o 10 12 1 574.01 506.22 20.28 o 12 12 1 547.40 575.54 19.47 o -9 13 1 98.97 115.12 21.55 o -7 13 1 67.76 48.86 23.34 o -5 13 1 223.97 216.04 29.83 o -3 13 1 36.42 31.63 21.26 o -1 13 1 272.09 332.10 23.59 o 1 13 1 33.83 67.17 21.44 o 3 13 1 7.00 36.55 22.63 o 5 13 1 89.00 76.08 22.98 o 7 13 1 118.58 176.49 34.54 o 9 13 1 88.60 141.82 20.30 o -6 14 1 155.99 178.61 27.90 o -4 14 1 16.27 4.65 19.52 o -2 14 1 0.02 37.32 29.19 o 0 14 1 28.06 32.62 25.46 o 2 14 1 0.16 -1.22 21.22 o 4 14 1 215.33 209.80 27.28 o -24 0 2 1828.37 1746.94 41.55 o -22 0 2 8668.58 8596.51 35.96 o -20 0 2 5922.31 5899.99 114.08 o -18 0 2 2729.17 2704.82 27.11 o -16 0 2 261.99 264.65 17.30 o -14 0 2 18843.24 18401.27 666.27 o -12 0 2 20150.47 19078.50 63.33 o -10 0 2 5749.55 5542.17 49.13 o -8 0 2 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