#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/50/2205001.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_2205001_Fobs loop_ _publ_author_name 'Gao, Shan' 'Huo, Li-Huo' 'Zhao, Hui' 'Ng, Seik Weng' _publ_section_title ; Dipyridinium diaquatetrachlorotin(IV) 1,5-naphthalenedisulfonate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m285 _journal_page_last m287 _journal_volume 61 _journal_year 2005 _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 124.329 _cell_angle_gamma 90.000 _cell_length_a 20.5165 _cell_length_b 11.6888 _cell_length_c 13.6858 _exptl_crystal_F_000 1480.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file bt6579Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 384.69 _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 4 0 0 18301.00 19177.69 129.04 o 6 0 0 63591.18 64089.44 596.69 o 8 0 0 137177.59 140462.64 273.57 o 10 0 0 39472.19 38645.47 364.41 o 12 0 0 38357.06 41176.76 620.43 o 14 0 0 36007.10 37119.68 457.32 o 16 0 0 3951.97 3846.48 16.52 o 18 0 0 816.14 956.97 20.65 o 20 0 0 6195.94 6005.09 37.16 o 22 0 0 5705.67 6114.52 42.33 o 3 1 0 7812.03 8825.95 50.60 o 5 1 0 38142.84 37975.85 370.61 o 7 1 0 4457.57 4084.38 46.97 o 9 1 0 1946.32 2177.82 63.49 o 11 1 0 959.60 1280.89 13.42 o 13 1 0 568.99 478.22 20.65 o 15 1 0 1245.66 1534.23 16.52 o 17 1 0 2122.58 1886.69 66.59 o 19 1 0 727.65 703.14 36.13 o 21 1 0 67.46 116.62 18.58 o 0 2 0 62930.41 61172.06 177.56 o 2 2 0 30166.03 29871.72 367.00 o 4 2 0 2242.04 1844.17 27.87 o 6 2 0 28357.75 30720.14 246.53 o 8 2 0 37931.23 41316.93 388.67 o 10 2 0 860.24 933.11 16.00 o 12 2 0 3785.91 3670.24 30.97 o 14 2 0 15311.29 15318.87 185.82 o 16 2 0 2972.52 3275.27 46.46 o 18 2 0 531.98 494.18 15.49 o 20 2 0 1442.82 1348.65 19.52 o 1 3 0 2389.94 1965.58 7.30 o 3 3 0 79.97 123.71 7.74 o 5 3 0 1299.51 1134.55 11.30 o 7 3 0 4087.90 3720.15 42.33 o 9 3 0 395.80 344.11 36.13 o 11 3 0 14.27 23.08 5.15 o 13 3 0 188.21 203.44 8.77 o 15 3 0 387.26 407.44 22.20 o 17 3 0 1284.26 1257.26 34.07 o 19 3 0 1347.76 1231.77 43.87 o 21 3 0 162.58 208.49 12.76 o 0 4 0 426.38 418.10 12.39 o 2 4 0 2240.03 1938.72 31.49 o 4 4 0 39.18 79.90 3.61 o 6 4 0 13177.76 12190.47 245.18 o 8 4 0 5551.68 5974.23 59.36 o 10 4 0 770.93 748.28 9.29 o 12 4 0 470.83 556.10 7.29 o 14 4 0 2522.75 2645.95 106.85 o 16 4 0 2677.66 2852.56 120.78 o 18 4 0 237.51 261.83 14.97 o 20 4 0 1177.38 1096.53 18.05 o 1 5 0 1106.07 814.27 14.97 o 3 5 0 2825.86 2898.27 10.32 o 5 5 0 2488.63 2570.62 17.12 o 7 5 0 2787.74 2848.21 23.74 o 9 5 0 273.46 223.95 5.15 o 11 5 0 831.14 928.78 16.52 o 13 5 0 185.71 201.27 7.17 o 15 5 0 862.56 861.85 59.88 o 17 5 0 4.77 14.17 3.97 o 19 5 0 71.22 90.94 9.10 o 0 6 0 5588.90 4936.63 41.29 o 2 6 0 4775.74 4405.07 35.62 o 4 6 0 2102.92 1902.29 40.26 o 6 6 0 34478.17 36726.76 318.99 o 8 6 0 12665.87 12171.47 73.69 o 10 6 0 493.38 416.03 4.70 o 12 6 0 418.07 369.86 9.72 o 14 6 0 10689.79 11255.97 495.00 o 16 6 0 926.14 835.96 67.10 o 18 6 0 17.81 16.67 6.36 o 20 6 0 1390.34 1691.74 68.13 o 1 7 0 60790.24 61405.23 734.51 o 3 7 0 18311.76 17922.23 246.73 o 5 7 0 5099.84 5002.39 50.58 o 7 7 0 13244.05 12647.65 47.49 o 9 7 0 12615.74 12758.78 65.50 o 11 7 0 24678.74 25837.57 84.45 o 13 7 0 5053.21 5020.76 103.23 o 15 7 0 6180.07 5931.00 421.71 o 17 7 0 594.26 616.55 20.65 o 19 7 0 1088.80 1179.07 49.04 o 0 8 0 19422.24 19578.24 61.94 o 2 8 0 100.28 64.45 10.66 o 4 8 0 1762.28 1576.26 9.67 o 6 8 0 1.22 14.97 7.83 o 8 8 0 1766.77 1725.03 17.47 o 10 8 0 31.34 38.61 6.45 o 12 8 0 275.36 352.88 23.74 o 14 8 0 1709.71 1545.74 86.72 o 16 8 0 225.75 189.79 19.61 o 18 8 0 927.86 1001.14 16.12 o 1 9 0 12652.48 12970.63 56.05 o 3 9 0 10360.07 10466.51 138.33 o 5 9 0 12620.82 12701.93 37.18 o 7 9 0 9669.61 9875.34 44.12 o 9 9 0 5235.72 5318.65 59.36 o 11 9 0 3450.59 3389.28 59.36 o 13 9 0 6409.75 6541.21 189.43 o 15 9 0 3865.88 4111.86 422.74 o 17 9 0 1886.23 1933.56 26.84 o 0 10 0 60.47 106.33 12.39 o 2 10 0 4.35 17.06 8.18 o 4 10 0 5044.68 4900.90 81.04 o 6 10 0 1416.71 1335.46 11.17 o 8 10 0 620.92 618.27 6.45 o 10 10 0 295.84 305.67 17.55 o 12 10 0 60.28 80.36 7.82 o 14 10 0 25.38 23.83 8.40 o 16 10 0 44.61 60.20 12.90 o 1 11 0 14.73 28.14 9.81 o 3 11 0 725.56 755.90 8.18 o 5 11 0 4058.50 3938.86 23.28 o 7 11 0 3460.17 3536.89 36.15 o 9 11 0 468.60 495.65 38.20 o 11 11 0 9.66 11.28 10.14 o 13 11 0 123.22 113.09 33.03 o 15 11 0 1343.06 1200.75 186.34 o 0 12 0 32.76 60.91 14.45 o 2 12 0 143.76 127.75 12.39 o 4 12 0 709.52 696.95 13.49 o 6 12 0 561.74 551.06 7.19 o 8 12 0 22.82 47.90 7.64 o 10 12 0 513.73 471.43 42.33 o 12 12 0 477.79 379.81 38.71 o 1 13 0 1630.73 1601.22 21.16 o 3 13 0 2528.60 2473.42 37.16 o 5 13 0 1746.13 1669.71 20.79 o 7 13 0 2699.96 2886.64 41.81 o 9 13 0 1224.46 1195.32 39.23 o 11 13 0 965.24 1031.62 61.94 o 0 14 0 1134.80 1169.64 34.07 o 2 14 0 1215.54 1242.93 25.81 o 4 14 0 1677.24 1584.57 68.13 o 6 14 0 19.33 31.56 12.35 o 8 14 0 235.39 224.90 20.65 o 1 15 0 2073.40 2173.07 56.78 o 3 15 0 628.59 582.34 15.00 o -21 1 1 2583.19 2633.63 38.20 o -19 1 1 573.39 606.63 13.94 o -17 1 1 5169.95 4533.67 233.31 o -15 1 1 6045.54 6835.93 61.28 o -13 1 1 565.66 625.31 27.36 o -11 1 1 4455.13 4504.86 36.65 o -9 1 1 54991.71 56530.07 221.95 o -7 1 1 79639.84 78621.70 240.66 o -5 1 1 6816.12 5951.30 51.11 o -3 1 1 25160.80 25266.87 195.11 o 1 1 1 117091.80 106118.41 1136.09 o 3 1 1 82234.64 78194.39 548.21 o 5 1 1 80724.52 77628.74 816.06 o 7 1 1 14653.94 13702.50 65.55 o 9 1 1 7858.14 8773.23 44.60 o 11 1 1 8131.07 8282.37 140.40 o 13 1 1 18317.81 18856.35 509.97 o 15 1 1 14129.96 14292.83 43.26 o 17 1 1 1254.59 1259.84 12.70 o 19 1 1 2550.02 2173.11 18.81 o 21 1 1 1402.45 1410.61 36.65 o -22 2 1 102.87 72.07 13.14 o -20 2 1 36.34 34.77 6.05 o -18 2 1 26.84 47.32 6.87 o -16 2 1 4858.99 4235.99 211.63 o -14 2 1 13704.93 13351.36 84.14 o -12 2 1 8480.78 9429.10 33.03 o -10 2 1 723.55 570.00 6.19 o -8 2 1 1027.96 1232.99 10.84 o -6 2 1 8642.05 9153.64 32.94 o -4 2 1 60607.76 63656.54 499.19 o -2 2 1 20427.28 21424.45 106.05 o 0 2 1 33780.62 34911.86 156.92 o 2 2 1 1924.07 2082.05 42.33 o 4 2 1 160.45 94.80 5.68 o 6 2 1 19055.51 20312.71 101.69 o 8 2 1 11143.25 10943.97 91.36 o 10 2 1 8566.21 8281.09 66.07 o 12 2 1 2032.11 2104.93 19.10 o 14 2 1 1021.01 988.46 20.65 o 16 2 1 26.79 14.99 7.03 o 18 2 1 78.88 97.33 4.38 o 20 2 1 1954.10 1959.86 23.45 o -21 3 1 1436.07 1448.00 16.01 o -19 3 1 4.48 8.26 9.81 o -17 3 1 1600.90 1593.45 31.49 o -15 3 1 9029.13 9111.45 134.72 o -13 3 1 10325.76 10155.28 44.39 o -11 3 1 97.65 184.37 3.97 o -9 3 1 1206.21 774.98 10.32 o -7 3 1 12018.07 12107.17 25.81 o -5 3 1 433.28 276.22 8.77 o -3 3 1 3694.96 3131.39 25.29 o -1 3 1 52983.77 52132.15 272.07 o 1 3 1 89.05 85.56 8.93 o 3 3 1 16842.84 19040.21 285.44 o 5 3 1 1388.02 1313.11 25.29 o 7 3 1 21017.50 21936.01 159.50 o 9 3 1 355.26 252.81 5.68 o 11 3 1 32.17 87.27 25.29 o 13 3 1 4859.00 4980.35 132.66 o 15 3 1 148.65 109.97 22.20 o 17 3 1 191.37 155.94 14.97 o 19 3 1 1019.28 1022.10 31.49 o -22 4 1 559.35 729.71 16.01 o -20 4 1 145.98 94.54 14.97 o -18 4 1 755.20 802.11 20.13 o -16 4 1 3812.61 3780.63 43.36 o -14 4 1 4780.77 4713.79 66.07 o -12 4 1 952.30 962.14 9.14 o -10 4 1 1080.86 1159.86 6.57 o -8 4 1 5034.00 5029.03 62.97 o -6 4 1 6511.88 6698.71 58.84 o -4 4 1 6015.67 5790.83 31.97 o -2 4 1 6862.04 7345.27 39.10 o 0 4 1 2065.89 1778.85 28.39 o 2 4 1 108.88 44.45 6.19 o 4 4 1 9213.91 9489.04 121.30 o 6 4 1 2220.38 2228.59 40.78 o 8 4 1 1666.14 1829.16 14.84 o 10 4 1 8.01 14.45 4.38 o 12 4 1 5131.53 5022.24 72.26 o 14 4 1 393.47 381.96 18.07 o 16 4 1 15.03 24.52 8.40 o 18 4 1 24.98 47.81 8.77 o 20 4 1 509.11 433.27 17.55 o -21 5 1 707.79 641.08 20.65 o -19 5 1 120.79 120.30 9.41 o -17 5 1 2885.17 2582.75 278.73 o -15 5 1 11418.29 11271.44 266.86 o -13 5 1 6666.41 6938.65 103.23 o -11 5 1 1580.26 1501.69 13.94 o -9 5 1 5701.15 5816.90 31.49 o -7 5 1 2514.81 2283.63 8.81 o -5 5 1 9417.75 9752.09 36.65 o -3 5 1 23847.10 24645.96 102.72 o -1 5 1 35504.46 35338.99 144.53 o 1 5 1 3185.60 3383.09 25.81 o 3 5 1 3010.91 3233.90 37.16 o 5 5 1 7702.35 7831.26 86.20 o 7 5 1 18049.58 17922.39 341.19 o 9 5 1 3188.64 3252.32 20.00 o 11 5 1 1683.96 1621.76 11.87 o 13 5 1 3088.24 3140.46 71.75 o 15 5 1 827.55 808.47 61.42 o 17 5 1 6.52 3.28 6.17 o 19 5 1 696.68 784.22 28.91 o -20 6 1 1457.56 1370.48 60.91 o -18 6 1 1797.37 1974.71 32.00 o -16 6 1 1441.40 1376.83 122.85 o -14 6 1 3291.99 3449.02 22.12 o -12 6 1 380.85 345.69 5.68 o -10 6 1 14604.39 14668.60 64.01 o -8 6 1 20255.58 20242.78 234.86 o -6 6 1 17773.77 17720.68 216.79 o -4 6 1 938.39 655.78 7.92 o -2 6 1 10448.22 10562.56 81.55 o 0 6 1 25027.34 25765.65 236.40 o 2 6 1 12746.28 11787.62 76.39 o 4 6 1 24925.40 26191.22 280.28 o 6 6 1 11082.28 10640.97 137.82 o 8 6 1 3024.36 3149.65 14.83 o 10 6 1 403.93 470.60 6.68 o 12 6 1 9387.93 9352.50 230.73 o 14 6 1 2756.65 3005.98 168.27 o 16 6 1 2819.51 2722.23 254.47 o 18 6 1 711.53 682.84 11.61 o -19 7 1 181.71 187.35 28.91 o -17 7 1 1044.16 1014.70 65.55 o -15 7 1 1344.78 1378.30 68.65 o -13 7 1 97.01 77.98 9.10 o -11 7 1 3397.87 3401.61 60.91 o -9 7 1 5648.21 5813.74 37.04 o -7 7 1 3531.41 3097.78 23.74 o -5 7 1 1488.51 1384.55 16.52 o -3 7 1 10939.80 10697.16 34.07 o -1 7 1 16845.25 17323.76 190.47 o 1 7 1 8818.40 8653.56 26.73 o 3 7 1 723.99 688.11 35.62 o 5 7 1 8693.55 8491.46 40.68 o 7 7 1 7172.72 7451.80 38.56 o 9 7 1 3092.74 3066.72 12.11 o 11 7 1 1467.83 1498.85 35.10 o 13 7 1 2123.50 2103.83 80.01 o 15 7 1 2080.87 2150.61 163.11 o 17 7 1 372.79 364.48 22.20 o -18 8 1 1352.87 1468.04 16.52 o -16 8 1 2266.95 2064.56 238.99 o -14 8 1 3150.92 3496.38 41.29 o -12 8 1 788.89 821.33 11.64 o -10 8 1 13010.69 13372.13 93.43 o -8 8 1 26911.05 27169.69 164.32 o -6 8 1 15718.80 15710.27 47.21 o -4 8 1 1956.36 1823.63 7.61 o -2 8 1 13589.01 13443.56 88.26 o 0 8 1 18128.40 17354.88 43.36 o 2 8 1 27922.89 28987.77 320.54 o 4 8 1 21846.56 22027.83 284.92 o 6 8 1 15242.37 15185.83 128.53 o 8 8 1 9752.09 9913.33 162.59 o 10 8 1 2255.64 2338.13 20.13 o 12 8 1 7081.78 7091.66 242.08 o 14 8 1 7613.49 7875.70 39.59 o 16 8 1 3979.42 3779.93 190.98 o -17 9 1 41.13 41.47 12.61 o -15 9 1 146.59 135.89 6.45 o -13 9 1 1106.69 1110.28 45.42 o -11 9 1 994.82 1035.03 20.65 o -9 9 1 3419.47 3267.21 42.33 o -7 9 1 3278.50 3260.66 25.96 o -5 9 1 2312.31 2566.18 16.20 o -3 9 1 5939.00 5577.17 68.65 o -1 9 1 30.96 43.00 13.94 o 1 9 1 540.32 536.80 9.41 o 3 9 1 453.02 479.35 21.16 o 5 9 1 397.02 378.24 9.41 o 7 9 1 2.76 15.57 7.29 o 9 9 1 2732.80 2735.96 22.59 o 11 9 1 939.74 973.83 38.71 o 13 9 1 747.87 776.21 43.36 o 15 9 1 321.23 209.87 22.20 o -16 10 1 1520.76 1402.97 159.50 o -14 10 1 3402.08 3463.46 208.02 o -12 10 1 1757.33 1817.95 49.55 o -10 10 1 1837.56 1916.16 19.09 o -8 10 1 974.87 998.54 28.91 o -6 10 1 575.63 589.86 10.88 o -4 10 1 2095.53 2165.85 11.32 o -2 10 1 14040.12 13988.09 38.14 o 0 10 1 4872.01 4952.73 31.42 o 2 10 1 14.81 40.42 7.43 o 4 10 1 105.59 134.03 10.42 o 6 10 1 5245.10 5217.49 33.94 o 8 10 1 3581.78 3556.85 63.49 o 10 10 1 2402.58 2371.76 66.07 o 12 10 1 769.12 742.47 45.94 o 14 10 1 361.33 297.04 30.45 o -15 11 1 25.18 36.35 6.71 o -13 11 1 19.36 34.94 9.41 o -11 11 1 314.41 284.42 11.08 o -9 11 1 3.31 15.98 7.82 o -7 11 1 40.68 59.73 11.41 o -5 11 1 1065.45 1024.23 12.90 o -3 11 1 1743.91 1681.61 28.91 o -1 11 1 667.22 678.50 16.00 o 1 11 1 1245.24 1243.93 22.99 o 3 11 1 952.08 940.85 9.10 o 5 11 1 285.00 275.20 7.30 o 7 11 1 93.94 111.40 6.68 o 9 11 1 741.05 735.71 18.58 o 11 11 1 485.90 441.62 16.52 o 13 11 1 9.09 11.48 10.84 o -14 12 1 2614.40 2852.61 230.21 o -12 12 1 253.34 277.80 25.29 o -10 12 1 505.24 510.54 7.64 o -8 12 1 1716.05 1702.32 18.52 o -6 12 1 798.77 862.16 18.07 o -4 12 1 1315.84 1334.22 15.28 o -2 12 1 5877.82 5734.37 56.26 o 0 12 1 2311.95 2234.42 16.41 o 2 12 1 13.07 18.63 6.68 o 4 12 1 355.70 311.18 9.91 o 6 12 1 1787.78 1828.45 30.97 o 8 12 1 1319.60 1275.82 13.28 o 10 12 1 215.55 223.49 16.00 o 12 12 1 1682.46 1879.47 170.34 o -11 13 1 1328.52 1385.68 39.74 o -9 13 1 589.38 556.11 16.52 o -7 13 1 1254.54 1259.66 38.20 o -5 13 1 315.73 308.57 12.90 o -3 13 1 101.39 96.53 10.14 o -1 13 1 30.90 37.78 10.88 o 1 13 1 1977.58 2074.11 36.65 o 3 13 1 719.70 765.96 7.93 o 5 13 1 1053.37 1019.78 12.25 o 7 13 1 41.75 48.41 17.03 o 9 13 1 172.26 160.62 9.67 o -8 14 1 2214.02 2275.27 47.49 o -6 14 1 1266.11 1293.08 33.55 o -4 14 1 712.25 703.45 10.42 o -2 14 1 1806.76 1858.20 16.52 o 0 14 1 3500.84 3497.55 26.92 o 2 14 1 639.15 689.77 19.10 o 4 14 1 1823.71 1877.19 26.87 o 6 14 1 2542.32 2569.15 30.97 o -3 15 1 972.83 1119.05 18.58 o -1 15 1 590.42 565.72 12.60 o 1 15 1 1995.86 2049.19 29.94 o -22 0 2 305.95 324.15 18.58 o -20 0 2 309.87 214.73 14.45 o -18 0 2 3046.89 3785.57 25.81 o -16 0 2 22016.72 22942.62 398.48 o -14 0 2 7002.03 6897.03 101.17 o -12 0 2 1391.01 832.06 7.23 o -10 0 2 3512.30 3526.46 33.03 o -8 0 2 23598.30 24755.40 149.69 o -6 0 2 38630.49 38992.34 206.47 o -4 0 2 74157.68 73176.05 164.14 o 0 0 2 12281.75 12460.29 97.04 o 2 0 2 8552.64 9651.30 59.88 o 4 0 2 47714.41 49926.83 331.38 o 6 0 2 132819.80 133261.06 1543.34 o 8 0 2 5678.47 4878.82 64.00 o 10 0 2 4193.29 3683.37 59.88 o 12 0 2 10277.98 10292.38 173.43 o 14 0 2 1843.35 1897.43 19.61 o 16 0 2 2294.69 2059.51 32.00 o 18 0 2 4939.12 4686.80 131.11 o 20 0 2 5194.66 5383.63 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