#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/63/2216327.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_2216327_Fobs loop_ _publ_author_name 'Liu, Yin-Qiu' 'Wu, Yuan-Xiang' 'Zeng, Xi-Rui' 'Wen, He-Rui' _publ_section_title ; Tetraaqua(1,10-phenanthroline)cobalt(II) naphthalene-1,5-disulfonate dihydrate ; _journal_coeditor_code BT2626 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3120 _journal_volume 63 _journal_year 2007 _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 123.867 _cell_angle_gamma 90.000 _cell_length_a 20.5780 _cell_length_b 12.4310 _cell_length_c 12.4620 _exptl_crystal_F_000 1308.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file bt2626Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' zz in C2/c C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 540.49 _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 0 275.48 148.01 21.78 o 4 0 0 90559.35 84206.48 2394.62 o 6 0 0 6647.56 5826.98 59.54 o 8 0 0 7524.53 8324.25 99.13 o 10 0 0 10990.82 10998.97 136.35 o 12 0 0 1684.56 1618.03 25.04 o 14 0 0 3796.26 3754.25 75.19 o 16 0 0 1337.13 1372.82 36.49 o 18 0 0 732.00 704.10 26.54 o 1 1 0 11272.90 10457.81 184.65 o 3 1 0 49164.95 43179.06 451.61 o 5 1 0 15856.25 18119.24 139.23 o 7 1 0 7965.25 6925.91 56.82 o 9 1 0 570.53 556.96 6.93 o 11 1 0 3522.36 3461.76 35.41 o 13 1 0 939.82 1038.39 21.34 o 15 1 0 535.03 502.97 14.31 o 17 1 0 316.18 361.99 13.83 o 19 1 0 226.13 189.96 17.25 o 0 2 0 6917.82 8268.77 142.19 o 2 2 0 20782.85 19500.86 157.64 o 4 2 0 12023.99 11969.39 103.30 o 6 2 0 2459.33 1975.41 17.04 o 8 2 0 21264.95 21416.74 164.56 o 10 2 0 67.91 90.47 7.04 o 12 2 0 7217.41 7413.37 67.55 o 14 2 0 1035.00 1036.67 20.39 o 16 2 0 5651.96 5819.52 79.35 o 18 2 0 201.78 198.58 17.03 o 20 2 0 326.07 346.30 22.56 o 1 3 0 2640.53 3144.45 43.35 o 3 3 0 1188.46 1104.39 11.12 o 5 3 0 385.20 283.86 5.27 o 7 3 0 2576.35 2636.77 22.58 o 9 3 0 1814.70 1493.84 14.44 o 11 3 0 364.02 371.87 11.76 o 13 3 0 2150.52 2181.73 23.84 o 15 3 0 1870.83 1895.46 31.86 o 17 3 0 186.90 193.27 16.14 o 19 3 0 815.66 819.98 32.06 o 0 4 0 11624.03 12299.93 224.12 o 2 4 0 633.14 634.63 11.03 o 4 4 0 710.90 382.56 6.88 o 6 4 0 7576.87 7291.19 64.87 o 8 4 0 11311.51 11729.25 91.87 o 10 4 0 2486.96 2624.42 23.64 o 12 4 0 126.95 124.87 5.26 o 14 4 0 1153.24 1162.04 18.53 o 16 4 0 27.46 40.03 11.72 o 18 4 0 809.60 897.82 32.73 o 20 4 0 53.61 23.44 15.26 o 1 5 0 4410.41 4488.26 46.55 o 3 5 0 2030.85 2044.13 19.71 o 5 5 0 2014.02 2434.38 29.79 o 7 5 0 6946.02 7576.85 95.59 o 9 5 0 9392.61 10156.37 80.57 o 11 5 0 7556.81 7288.17 105.77 o 13 5 0 323.06 357.49 8.26 o 15 5 0 1014.72 1014.02 30.41 o 17 5 0 2127.67 2030.04 52.19 o 19 5 0 165.72 149.05 17.25 o 0 6 0 288.98 418.42 8.65 o 2 6 0 1024.77 1003.95 10.18 o 4 6 0 430.87 354.88 5.35 o 6 6 0 800.46 865.98 10.97 o 8 6 0 2256.25 2341.87 27.99 o 10 6 0 360.04 325.96 7.25 o 12 6 0 85.79 72.19 10.87 o 14 6 0 6.18 2.02 6.55 o 16 6 0 74.93 71.65 13.93 o 18 6 0 12.73 -4.42 13.49 o 1 7 0 11025.20 11387.50 99.09 o 3 7 0 1426.64 1446.06 14.04 o 5 7 0 6289.32 6234.67 50.60 o 7 7 0 1541.27 1445.65 17.27 o 9 7 0 6893.76 6936.30 73.81 o 11 7 0 73.69 93.07 6.93 o 13 7 0 866.52 902.24 30.74 o 15 7 0 831.50 954.65 33.61 o 17 7 0 67.15 65.90 14.37 o 0 8 0 80.46 82.20 5.21 o 2 8 0 1984.64 1876.98 20.21 o 4 8 0 1483.49 1483.36 23.42 o 6 8 0 153.19 116.66 5.65 o 8 8 0 375.20 375.39 9.72 o 10 8 0 374.06 445.13 10.98 o 12 8 0 1515.17 1462.33 28.10 o 14 8 0 581.20 528.30 25.21 o 16 8 0 1033.31 976.99 36.05 o 1 9 0 5608.83 5349.58 81.79 o 3 9 0 9687.19 9548.01 85.75 o 5 9 0 386.75 365.47 8.01 o 7 9 0 8215.68 8268.14 87.82 o 9 9 0 3.24 6.94 4.84 o 11 9 0 2688.45 2721.11 43.26 o 13 9 0 91.31 81.93 12.16 o 15 9 0 48.58 43.53 9.75 o 17 9 0 402.75 447.62 18.29 o 0 10 0 8602.36 8756.19 127.60 o 2 10 0 1243.81 1337.04 26.59 o 4 10 0 1722.82 1724.68 24.07 o 6 10 0 108.74 151.17 8.41 o 8 10 0 1406.61 1380.16 21.13 o 10 10 0 294.65 295.74 14.20 o 12 10 0 430.16 402.65 15.70 o 14 10 0 15.75 7.63 8.81 o 1 11 0 1303.62 1350.38 18.33 o 3 11 0 43.59 56.15 8.33 o 5 11 0 508.14 445.66 11.59 o 7 11 0 155.15 146.05 9.95 o 9 11 0 337.90 306.27 13.82 o 11 11 0 150.22 150.15 17.25 o 13 11 0 121.31 137.77 18.35 o 0 12 0 2849.64 2965.70 60.15 o 2 12 0 159.44 157.85 7.35 o 4 12 0 1568.23 1586.98 24.20 o 6 12 0 349.08 341.57 15.04 o 8 12 0 1417.88 1493.39 30.00 o 10 12 0 649.96 725.47 21.14 o 12 12 0 185.01 173.37 20.12 o 1 13 0 63.17 65.84 8.03 o 3 13 0 2.76 3.53 5.58 o 5 13 0 7.21 0.69 7.34 o 7 13 0 7.07 7.27 8.98 o 9 13 0 41.37 41.33 10.00 o 11 13 0 188.39 182.66 19.68 o 0 14 0 22.79 5.58 8.52 o 2 14 0 2853.33 2990.36 40.92 o 4 14 0 5.19 10.04 7.91 o 6 14 0 906.53 991.14 20.93 o 8 14 0 417.84 411.44 18.14 o 1 15 0 363.96 434.32 19.68 o 3 15 0 7.49 8.37 8.13 o -21 1 1 112.26 98.41 16.59 o -19 1 1 810.01 774.93 20.25 o -17 1 1 396.54 387.10 17.91 o -15 1 1 2633.17 2704.06 33.82 o -13 1 1 476.08 491.76 10.38 o -11 1 1 14995.07 14965.98 114.46 o -9 1 1 1958.74 1651.88 13.86 o -7 1 1 40411.32 38937.85 281.85 o -5 1 1 8380.58 8700.38 67.51 o -3 1 1 14847.25 15902.65 275.54 o -1 1 1 8828.95 9035.85 78.50 o 1 1 1 39766.05 35752.44 656.21 o 3 1 1 124.50 100.25 7.87 o 5 1 1 2330.57 2837.37 26.31 o 7 1 1 1141.73 1320.86 14.04 o 9 1 1 3680.75 3967.46 37.07 o 11 1 1 695.64 721.05 11.04 o 13 1 1 702.41 804.00 29.30 o 15 1 1 722.07 772.02 17.97 o 17 1 1 966.44 948.24 31.18 o -20 2 1 3.50 2.87 12.60 o -18 2 1 2068.96 2001.85 34.86 o -16 2 1 3.12 11.07 6.62 o -14 2 1 1862.54 1868.84 24.97 o -12 2 1 551.60 591.04 12.03 o -10 2 1 1289.48 1602.23 15.01 o -8 2 1 34.54 36.54 2.07 o -6 2 1 504.81 560.33 8.52 o -4 2 1 176.53 129.02 4.25 o -2 2 1 550.91 655.95 7.76 o 0 2 1 5.80 23.80 3.17 o 2 2 1 124.35 100.00 3.22 o 4 2 1 2.17 5.52 1.30 o 6 2 1 1257.06 741.44 7.97 o 8 2 1 6287.73 6133.25 55.22 o 10 2 1 2211.56 2008.82 21.02 o 12 2 1 506.24 448.46 9.35 o 14 2 1 374.23 308.47 11.73 o 16 2 1 31.09 37.81 11.28 o 18 2 1 213.24 241.04 19.02 o -21 3 1 20.53 6.19 13.93 o -19 3 1 743.16 695.26 28.97 o -17 3 1 1085.71 1198.24 20.07 o -15 3 1 82.68 110.28 6.76 o -13 3 1 1596.90 1608.61 32.35 o -11 3 1 644.72 770.93 9.11 o -9 3 1 1786.79 2029.18 18.28 o -7 3 1 5679.07 6261.51 79.27 o -5 3 1 948.42 1169.22 13.94 o -3 3 1 32856.98 31565.92 481.59 o -1 3 1 3312.41 3682.41 32.95 o 1 3 1 11151.15 12551.45 126.21 o 3 3 1 1490.77 1572.56 15.54 o 5 3 1 40.10 11.33 2.79 o 7 3 1 16052.54 15183.00 131.88 o 9 3 1 1736.48 1652.29 17.81 o 11 3 1 2092.05 1798.13 19.80 o 13 3 1 4.65 2.19 4.28 o 15 3 1 1070.44 1015.91 31.62 o 17 3 1 930.85 920.37 31.18 o 19 3 1 50.50 78.28 16.36 o -20 4 1 735.77 802.07 31.62 o -18 4 1 652.27 701.46 33.72 o -16 4 1 1206.62 1212.96 19.94 o -14 4 1 2177.81 2153.04 28.03 o -12 4 1 828.34 758.98 13.09 o -10 4 1 10108.81 9759.32 86.46 o -8 4 1 451.09 407.29 7.55 o -6 4 1 70.69 51.48 9.16 o -4 4 1 15931.20 17033.99 146.20 o -2 4 1 1122.96 1250.13 16.01 o 0 4 1 4295.31 4164.32 37.45 o 2 4 1 2382.53 2271.28 19.58 o 4 4 1 8300.80 7902.85 62.39 o 6 4 1 7866.43 8792.71 69.37 o 8 4 1 4266.03 4084.06 34.38 o 10 4 1 3711.37 4220.66 36.08 o 12 4 1 1021.20 1102.27 16.90 o 14 4 1 1974.76 2103.90 50.42 o 16 4 1 575.57 586.24 25.65 o 18 4 1 746.20 761.38 31.18 o -19 5 1 381.12 333.25 22.33 o -17 5 1 120.18 138.21 10.32 o -15 5 1 2186.69 2086.55 28.25 o -13 5 1 1943.49 1926.06 25.59 o -11 5 1 260.37 239.01 6.27 o -9 5 1 124.00 145.67 11.66 o -7 5 1 838.76 1002.71 13.71 o -5 5 1 1603.87 1477.71 15.55 o -3 5 1 13833.82 14776.94 158.79 o -1 5 1 33578.43 33794.29 304.56 o 1 5 1 8804.61 9799.21 85.54 o 3 5 1 1103.07 1028.65 10.14 o 5 5 1 201.15 228.30 4.47 o 7 5 1 132.18 163.63 7.06 o 9 5 1 2579.03 2414.92 24.20 o 11 5 1 194.82 208.65 12.38 o 13 5 1 1138.44 1093.54 42.35 o 15 5 1 124.89 100.62 14.15 o 17 5 1 581.83 598.84 27.86 o -20 6 1 30.11 59.71 17.03 o -18 6 1 1854.08 1949.36 56.61 o -16 6 1 934.08 1007.44 22.67 o -14 6 1 25.23 41.37 5.90 o -12 6 1 2108.44 2081.09 26.89 o -10 6 1 335.86 318.34 8.79 o -8 6 1 4126.43 3888.87 42.91 o -6 6 1 342.01 309.12 8.96 o -4 6 1 3803.62 4014.60 34.25 o -2 6 1 2122.35 2313.57 36.39 o 0 6 1 5346.15 5298.58 42.64 o 2 6 1 7949.74 7973.98 62.96 o 4 6 1 1475.14 1743.42 16.16 o 6 6 1 3740.16 3815.22 38.37 o 8 6 1 1430.39 1592.32 16.40 o 10 6 1 6736.39 6889.89 68.55 o 12 6 1 46.54 67.37 7.34 o 14 6 1 747.59 831.92 30.07 o 16 6 1 1340.11 1345.40 40.69 o 18 6 1 317.87 290.80 22.78 o -19 7 1 553.76 465.49 26.32 o -17 7 1 1265.76 1322.62 40.91 o -15 7 1 2444.42 2484.66 40.83 o -13 7 1 1304.40 1272.77 19.78 o -11 7 1 78.41 79.21 5.63 o -9 7 1 27.96 17.40 4.09 o -7 7 1 45.38 71.78 16.35 o -5 7 1 4696.72 4691.34 38.87 o -3 7 1 306.92 326.28 5.79 o -1 7 1 11351.04 11141.23 87.19 o 1 7 1 3608.28 4092.47 33.97 o 3 7 1 180.09 107.71 4.80 o 5 7 1 178.75 121.36 4.52 o 7 7 1 1641.29 1900.13 24.75 o 9 7 1 1476.18 1380.28 20.24 o 11 7 1 2252.94 2369.32 30.96 o 13 7 1 2690.30 2552.42 42.06 o 15 7 1 1533.63 1569.63 44.67 o 17 7 1 951.54 975.28 25.24 o -18 8 1 288.18 338.12 22.78 o -16 8 1 246.97 303.84 20.34 o -14 8 1 1299.89 1400.68 41.13 o -12 8 1 30.16 17.03 9.29 o -10 8 1 4763.14 4828.15 53.88 o -8 8 1 2261.18 2277.29 32.21 o -6 8 1 3550.46 3837.75 33.06 o -4 8 1 1402.67 1452.24 14.59 o -2 8 1 12757.48 13443.54 105.06 o 0 8 1 5654.56 5819.24 53.60 o 2 8 1 72.82 92.44 4.25 o 4 8 1 3111.23 2978.73 34.79 o 6 8 1 60.76 48.71 4.68 o 8 8 1 7000.85 6814.22 73.91 o 10 8 1 77.13 62.70 6.00 o 12 8 1 1293.11 1292.15 26.39 o 14 8 1 6.59 13.68 7.50 o 16 8 1 64.93 73.47 10.70 o -17 9 1 120.16 117.87 17.91 o -15 9 1 108.74 133.35 16.59 o -13 9 1 692.50 656.07 20.46 o -11 9 1 350.79 325.25 13.75 o -9 9 1 419.50 410.17 14.45 o -7 9 1 1989.13 1895.55 21.53 o -5 9 1 1959.62 1796.60 34.96 o -3 9 1 11392.12 10875.93 112.68 o -1 9 1 2.10 9.75 3.40 o 1 9 1 14158.89 13863.65 122.19 o 3 9 1 786.23 863.21 12.29 o 5 9 1 2160.79 2147.10 23.63 o 7 9 1 135.65 135.48 6.96 o 9 9 1 447.17 438.10 17.35 o 11 9 1 60.99 69.09 6.89 o 13 9 1 200.38 191.95 22.89 o 15 9 1 523.63 566.45 23.55 o -16 10 1 35.22 20.47 10.08 o -14 10 1 32.24 15.08 8.05 o -12 10 1 989.34 892.24 21.09 o -10 10 1 326.85 352.08 17.36 o -8 10 1 2306.58 2372.87 38.46 o -6 10 1 1099.67 1073.90 21.46 o -4 10 1 272.73 295.03 9.10 o -2 10 1 3298.51 3291.16 39.35 o 0 10 1 2150.47 2123.21 27.80 o 2 10 1 640.41 649.09 19.92 o 4 10 1 57.38 57.10 4.90 o 6 10 1 654.50 603.97 12.85 o 8 10 1 150.75 156.17 7.81 o 10 10 1 1604.65 1544.34 41.47 o 12 10 1 1.56 0.59 8.43 o 14 10 1 327.13 300.79 15.23 o -15 11 1 1943.27 2022.52 57.05 o -13 11 1 159.96 169.61 18.58 o -11 11 1 2009.39 2182.85 55.73 o -9 11 1 455.95 464.45 29.96 o -7 11 1 866.50 922.51 16.92 o -5 11 1 174.29 192.56 8.29 o -3 11 1 753.26 781.25 16.81 o -1 11 1 1336.29 1277.92 20.07 o 1 11 1 5.41 2.57 4.84 o 3 11 1 1143.56 1173.80 50.53 o 5 11 1 1343.24 1333.66 26.98 o 7 11 1 298.13 248.88 12.57 o 9 11 1 2609.46 2613.85 44.20 o 11 11 1 120.88 99.31 10.83 o 13 11 1 2695.50 2661.76 46.59 o -12 12 1 413.98 412.42 25.87 o -10 12 1 1008.01 1117.71 25.66 o -8 12 1 223.01 234.31 12.27 o -6 12 1 1059.50 1098.92 17.09 o -4 12 1 0.55 6.46 6.11 o -2 12 1 879.15 878.76 14.76 o 0 12 1 2486.64 2514.34 33.39 o 2 12 1 2788.27 2698.95 43.93 o 4 12 1 1719.38 1730.10 32.29 o 6 12 1 1594.66 1598.67 31.03 o 8 12 1 912.60 808.28 21.89 o 10 12 1 410.26 410.19 17.57 o 12 12 1 31.79 22.56 16.14 o -11 13 1 31.22 30.74 15.48 o -9 13 1 817.27 920.15 23.98 o -7 13 1 517.80 505.72 14.61 o -5 13 1 5.91 3.42 5.63 o -3 13 1 2974.63 2990.51 34.16 o -1 13 1 129.76 117.81 7.24 o 1 13 1 3241.49 3219.75 59.26 o 3 13 1 52.60 62.75 9.69 o 5 13 1 257.73 290.81 16.81 o 7 13 1 2098.64 2128.51 69.11 o 9 13 1 222.36 222.25 21.23 o -8 14 1 928.25 977.01 26.38 o -6 14 1 2329.53 2422.32 35.57 o -4 14 1 497.20 564.02 15.45 o -2 14 1 326.99 286.95 10.63 o 0 14 1 510.69 500.21 14.89 o 2 14 1 442.24 446.43 14.90 o 4 14 1 3536.97 3719.97 59.19 o 6 14 1 162.11 141.47 14.26 o -5 15 1 732.25 805.45 24.57 o -3 15 1 400.10 455.89 18.53 o -1 15 1 3303.59 3405.29 46.27 o 1 15 1 281.62 278.37 12.83 o 3 15 1 285.02 272.00 19.76 o -22 0 2 70.44 60.59 15.70 o -20 0 2 343.88 430.11 22.78 o -18 0 2 99.05 96.64 12.38 o -16 0 2 6213.95 6140.02 83.03 o -14 0 2 375.47 314.18 12.49 o -12 0 2 741.04 644.40 13.92 o -10 0 2 66681.69 65941.70 1013.80 o -8 0 2 33312.62 30715.65 369.97 o -6 0 2 292125.31 209329.48 12250.23 o -4 0 2 284.42 274.50 11.83 o -2 0 2 97791.02 86028.63 1045.53 o 0 0 2 9699.57 10581.53 105.46 o 2 0 2 986.03 607.09 24.66 o 4 0 2 25469.12 25485.63 314.24 o 6 0 2 3648.02 4207.36 54.41 o 8 0 2 5505.74 5487.54 70.75 o 10 0 2 3707.35 4172.00 56.06 o 12 0 2 1266.45 1297.71 22.59 o 14 0 2 8.49 10.39 8.62 o -21 1 2 256.91 296.49 14.53 o -19 1 2 97.46 77.68 8.44 o -17 1 2 149.62 143.61 7.39 o -15 1 2 126.74 156.21 10.81 o -13 1 2 3808.74 3639.33 67.35 o -11 1 2 9309.71 9533.25 68.61 o -9 1 2 9782.36 10741.08 99.45 o -7 1 2 9182.39 11832.80 102.39 o -5 1 2 51842.90 52533.95 709.23 o -3 1 2 4473.46 4427.23 38.78 o -1 1 2 74.16 72.41 2.63 o 1 1 2 11507.45 12805.13 98.44 o 3 1 2 6560.34 5995.13 98.46 o 5 1 2 1249.75 1087.92 11.78 o 7 1 2 3.53 6.05 2.21 o 9 1 2 10.22 37.60 3.20 o 11 1 2 235.24 247.35 6.40 o 13 1 2 2.44 -1.54 5.69 o 15 1 2 549.11 459.30 21.01 o -22 2 2 641.19 575.36 25.43 o -20 2 2 31.03 19.57 8.09 o -18 2 2 5786.32 5671.61 64.51 o -16 2 2 1504.67 1412.18 21.27 o -14 2 2 11864.73 11773.14 105.26 o -12 2 2 157.69 183.27 5.41 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