#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/75/2207516.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_2207516_Fobs loop_ _publ_author_name 'Kong, Li-Li' 'Huo, Li-Hua' 'Gao, Shan' 'Zhao, Jing-Gui' _publ_section_title ; \m-Aqua-\k^2^O:O-di-\m-phenylacetato-\k^4^O:O'-bis[(1,10-phenanthroline-\k^2^N,N')(phenylacetato-\kO)cobalt(II)] ; _journal_coeditor_code DN6266 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2485 _journal_page_last m2487 _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 112.920 _cell_angle_gamma 90.000 _cell_length_a 28.0350 _cell_length_b 8.7132 _cell_length_c 21.9200 _exptl_crystal_F_000 2144.00 _reflns_d_resolution_high 0.7704 _[local]_cod_data_source_file dn6266Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in space group C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 420.00 _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 44100.45 49118.33 466.82 o 6 0 0 624.67 948.89 16.14 o 8 0 0 13341.24 14244.52 131.20 o 10 0 0 20334.68 20976.61 204.94 o 12 0 0 1349.74 1509.51 24.36 o 14 0 0 2545.64 2630.21 30.11 o 16 0 0 23829.27 24327.28 283.96 o 18 0 0 14204.10 14805.75 169.31 o 20 0 0 6077.49 5819.96 73.50 o 22 0 0 3874.25 3891.69 53.17 o 24 0 0 2506.46 2557.02 55.21 o 26 0 0 302.89 425.83 36.14 o 28 0 0 181.21 230.94 23.77 o 30 0 0 70.01 56.76 17.92 o 32 0 0 60.35 80.01 23.86 o 3 1 0 1343.42 1170.19 6.98 o 5 1 0 6305.80 5532.55 34.81 o 7 1 0 5022.46 5462.99 34.43 o 9 1 0 1548.05 1698.36 13.76 o 11 1 0 14046.82 14912.09 253.29 o 13 1 0 3072.84 3269.65 23.38 o 15 1 0 436.29 362.77 12.56 o 17 1 0 9.35 7.86 7.03 o 19 1 0 2319.58 2479.68 39.31 o 21 1 0 2.34 -1.91 12.24 o 23 1 0 5.02 12.18 9.29 o 25 1 0 9.40 -11.71 11.71 o 27 1 0 9.82 15.86 10.33 o 29 1 0 27.02 13.27 13.87 o 31 1 0 2.49 7.14 11.04 o 33 1 0 2.70 13.20 14.40 o 0 2 0 19849.56 20640.58 337.76 o 2 2 0 46489.81 51408.92 504.57 o 4 2 0 176402.94 195105.95 2620.86 o 6 2 0 134056.39 149827.72 1857.54 o 8 2 0 3356.18 3597.96 53.10 o 10 2 0 6518.44 6510.09 41.36 o 12 2 0 12374.17 14400.37 97.92 o 14 2 0 1967.01 1916.49 19.18 o 16 2 0 1289.61 1251.67 15.42 o 18 2 0 4507.54 4725.93 36.22 o 20 2 0 4324.58 4274.12 37.88 o 22 2 0 4913.32 5227.71 48.23 o 24 2 0 939.41 1002.25 25.91 o 26 2 0 712.51 632.30 23.31 o 28 2 0 402.17 460.95 19.99 o 30 2 0 25.02 35.46 16.36 o 32 2 0 23.75 32.61 20.48 o 1 3 0 2762.46 3124.18 26.85 o 3 3 0 2788.48 2780.67 21.55 o 5 3 0 16991.80 17654.21 309.94 o 7 3 0 17162.00 18174.46 191.59 o 9 3 0 17255.36 18397.78 186.74 o 11 3 0 3053.53 2930.95 34.86 o 13 3 0 2323.67 2447.69 16.58 o 15 3 0 472.06 414.03 11.49 o 17 3 0 1655.45 1819.09 22.43 o 19 3 0 181.80 164.87 10.12 o 21 3 0 1263.45 1223.99 24.31 o 23 3 0 247.92 238.55 12.46 o 25 3 0 611.79 591.84 34.21 o 27 3 0 91.82 81.96 16.73 o 29 3 0 2.67 19.64 22.09 o 31 3 0 68.13 46.85 22.89 o 0 4 0 2051.94 1899.78 37.16 o 2 4 0 4551.07 4957.62 54.99 o 4 4 0 1126.41 1447.99 15.02 o 6 4 0 19.34 33.67 9.04 o 8 4 0 13087.35 13599.74 145.01 o 10 4 0 5850.71 6407.30 72.99 o 12 4 0 773.18 759.91 21.82 o 14 4 0 1286.70 1002.11 25.51 o 16 4 0 1512.63 1642.60 35.85 o 18 4 0 1160.49 1136.96 32.97 o 20 4 0 895.99 908.39 41.85 o 22 4 0 442.91 478.56 30.69 o 24 4 0 1297.04 1267.09 70.60 o 26 4 0 452.67 508.40 28.04 o 28 4 0 76.78 94.63 26.79 o 30 4 0 52.29 45.30 25.84 o 1 5 0 10404.81 10116.34 88.85 o 3 5 0 7358.25 7688.25 65.18 o 5 5 0 2822.93 2698.80 29.61 o 7 5 0 313.36 302.89 14.64 o 9 5 0 48.42 73.92 15.20 o 11 5 0 11.95 4.70 15.92 o 13 5 0 1432.98 1325.30 34.98 o 15 5 0 2130.40 2165.46 45.82 o 17 5 0 1511.38 1439.95 40.28 o 19 5 0 768.64 810.24 35.32 o 21 5 0 738.25 828.75 33.52 o 23 5 0 697.94 726.66 34.64 o 25 5 0 635.26 780.03 31.77 o 27 5 0 294.51 369.93 33.75 o 29 5 0 2.63 24.98 24.60 o 0 6 0 22.88 40.32 18.87 o 2 6 0 1032.16 889.08 17.80 o 4 6 0 1556.16 1635.36 27.68 o 6 6 0 446.10 453.10 24.02 o 8 6 0 325.42 349.83 9.84 o 10 6 0 122.54 137.89 21.79 o 12 6 0 596.19 655.35 28.30 o 14 6 0 113.16 79.29 21.56 o 16 6 0 22.05 27.59 21.11 o 18 6 0 454.15 404.97 37.01 o 20 6 0 486.96 460.28 41.41 o 22 6 0 63.41 26.71 36.36 o 24 6 0 33.32 34.81 27.77 o 26 6 0 59.96 57.80 41.12 o 28 6 0 14.72 -19.59 25.85 o 1 7 0 4986.17 5239.16 55.92 o 3 7 0 3078.05 3071.27 36.38 o 5 7 0 1608.15 1626.18 34.06 o 7 7 0 883.58 994.09 26.82 o 9 7 0 52.59 43.88 10.32 o 11 7 0 2.84 28.87 18.75 o 13 7 0 45.39 87.86 22.76 o 15 7 0 17.07 11.77 23.32 o 17 7 0 170.53 264.13 30.87 o 19 7 0 541.49 655.49 40.25 o 21 7 0 531.06 631.22 46.92 o 23 7 0 189.85 244.75 41.53 o 25 7 0 2.25 -12.10 28.66 o 0 8 0 35.63 92.49 25.13 o 2 8 0 103.13 75.52 15.89 o 4 8 0 63.33 46.84 12.86 o 6 8 0 429.67 480.50 19.59 o 8 8 0 116.39 125.16 13.52 o 10 8 0 21.86 28.40 27.32 o 12 8 0 423.21 409.65 34.82 o 14 8 0 287.62 233.69 59.02 o 16 8 0 22.97 4.78 24.25 o 18 8 0 28.65 16.70 28.88 o 20 8 0 2.27 17.57 31.21 o 22 8 0 22.60 7.42 46.89 o 1 9 0 996.95 987.30 28.52 o 3 9 0 812.11 916.42 28.27 o 5 9 0 479.59 497.99 31.63 o 7 9 0 314.80 357.07 19.33 o 9 9 0 228.56 208.76 29.18 o 11 9 0 22.97 26.95 21.95 o 13 9 0 44.14 44.89 24.50 o 15 9 0 134.45 134.81 33.65 o 17 9 0 78.86 87.70 34.95 o 19 9 0 76.23 17.92 40.57 o 0 10 0 0.46 1.61 37.94 o 2 10 0 6.70 16.37 15.19 o 4 10 0 73.69 80.51 17.66 o 6 10 0 192.89 159.71 32.08 o 8 10 0 161.52 194.08 26.65 o 10 10 0 19.00 3.42 20.59 o 12 10 0 6.59 -30.02 30.02 o 14 10 0 15.42 63.89 54.50 o 1 11 0 469.19 448.45 34.01 o 3 11 0 304.62 389.00 43.32 o 5 11 0 117.98 243.35 74.28 o 7 11 0 10.88 15.79 29.80 o -33 1 1 233.59 207.58 18.82 o -31 1 1 57.72 59.94 16.39 o -29 1 1 7.28 -12.39 12.39 o -27 1 1 1.59 13.25 10.10 o -25 1 1 1238.86 1205.91 20.32 o -23 1 1 2231.64 2127.03 27.53 o -21 1 1 4093.94 4102.95 41.26 o -19 1 1 6367.50 6059.90 50.31 o -17 1 1 3689.63 3417.03 29.32 o -15 1 1 1355.22 1179.54 13.53 o -13 1 1 2705.79 2522.74 20.75 o -11 1 1 906.35 815.70 10.20 o -9 1 1 955.26 898.24 20.30 o -7 1 1 58.03 75.88 5.08 o -5 1 1 8628.29 8994.78 79.18 o -3 1 1 46010.17 48617.25 377.28 o 3 1 1 86591.74 84256.05 4797.73 o 5 1 1 16458.77 17073.58 210.58 o 7 1 1 2889.72 2621.25 18.66 o 9 1 1 15.84 32.83 6.59 o 11 1 1 924.89 970.02 10.17 o 13 1 1 48.48 103.62 6.74 o 15 1 1 509.96 558.93 14.04 o 17 1 1 3551.10 3684.46 30.38 o 19 1 1 4527.07 4559.33 42.23 o 21 1 1 3289.62 3259.80 35.54 o 23 1 1 2057.20 1967.64 36.03 o 25 1 1 522.14 528.53 15.62 o 27 1 1 635.02 659.57 24.69 o 29 1 1 232.11 236.38 21.94 o 31 1 1 88.29 107.95 16.28 o -32 2 1 6.10 25.65 17.40 o -30 2 1 0.05 2.22 11.51 o -28 2 1 96.36 80.92 12.75 o -26 2 1 74.72 72.62 13.10 o -24 2 1 11.16 0.91 9.67 o -22 2 1 31.10 35.47 8.28 o -20 2 1 255.22 286.09 18.33 o -18 2 1 726.97 719.17 15.63 o -16 2 1 75.18 101.53 6.87 o -14 2 1 242.12 192.39 7.78 o -12 2 1 212.99 386.99 9.23 o -10 2 1 13190.71 15040.51 101.91 o -8 2 1 20637.55 22876.32 281.00 o -6 2 1 59192.89 66183.19 586.89 o -4 2 1 60281.29 64718.95 562.09 o -2 2 1 13114.48 12670.58 181.45 o 0 2 1 5467.26 6034.18 40.01 o 2 2 1 8547.27 9443.78 83.94 o 4 2 1 6271.14 7236.50 70.84 o 6 2 1 652.35 605.87 28.64 o 8 2 1 3798.58 3433.42 25.40 o 10 2 1 1248.26 1431.61 11.82 o 12 2 1 355.36 346.21 11.23 o 14 2 1 329.46 390.47 9.17 o 16 2 1 269.61 260.82 12.38 o 18 2 1 207.10 222.98 9.50 o 20 2 1 190.24 151.98 13.34 o 22 2 1 9.06 21.43 9.43 o 24 2 1 511.49 492.75 29.80 o 26 2 1 213.31 168.10 14.06 o 28 2 1 0.68 11.52 11.40 o 30 2 1 73.10 60.94 14.64 o 32 2 1 2.01 -1.98 24.11 o -31 3 1 5.11 27.78 23.31 o -29 3 1 2.19 9.49 11.10 o -27 3 1 108.34 111.29 12.66 o -25 3 1 7.41 3.70 7.71 o -23 3 1 183.75 179.04 8.06 o -21 3 1 1438.39 1431.95 33.80 o -19 3 1 3053.72 2990.38 29.42 o -17 3 1 4013.10 4017.92 33.14 o -15 3 1 8033.31 8097.00 59.21 o -13 3 1 2155.55 2203.67 16.89 o -11 3 1 212.00 202.21 4.65 o -9 3 1 781.55 797.48 9.75 o -7 3 1 1.70 19.71 4.49 o -5 3 1 82.24 90.70 4.07 o -3 3 1 18.06 27.18 6.14 o -1 3 1 2458.20 2268.80 19.98 o 1 3 1 844.19 709.72 11.50 o 3 3 1 1141.97 1006.19 10.80 o 5 3 1 9627.40 9853.50 74.91 o 7 3 1 21543.37 21774.45 239.37 o 9 3 1 10816.66 10151.75 93.71 o 11 3 1 4.72 6.35 10.60 o 13 3 1 83.82 68.69 17.45 o 15 3 1 1445.34 1346.85 22.12 o 17 3 1 757.88 702.72 31.49 o 19 3 1 565.71 620.42 19.18 o 21 3 1 1087.21 1035.76 29.01 o 23 3 1 1438.38 1484.66 37.10 o 25 3 1 2302.42 2269.63 49.16 o 27 3 1 708.08 662.70 24.93 o 29 3 1 415.35 432.47 33.27 o 31 3 1 178.91 171.13 29.18 o -30 4 1 1.90 4.22 21.93 o -28 4 1 21.58 15.27 22.00 o -26 4 1 219.86 153.34 34.47 o -24 4 1 883.94 779.64 53.31 o -22 4 1 912.61 757.12 35.20 o -20 4 1 695.60 669.74 48.37 o -18 4 1 1217.54 1213.14 30.44 o -16 4 1 4195.40 4076.09 56.10 o -14 4 1 2611.49 2723.44 109.79 o -12 4 1 31.94 99.58 17.69 o -10 4 1 3048.84 3276.66 46.45 o -8 4 1 11766.03 12952.54 127.31 o -6 4 1 16486.85 18107.11 141.24 o -4 4 1 2872.53 3155.64 42.27 o -2 4 1 1759.35 1497.28 17.43 o 0 4 1 4174.26 4051.67 31.95 o 2 4 1 4868.40 4623.42 37.24 o 4 4 1 1384.54 1331.20 15.10 o 6 4 1 122.80 51.12 7.63 o 8 4 1 1507.96 1982.21 56.16 o 10 4 1 464.12 596.18 33.35 o 12 4 1 1.76 3.88 12.36 o 14 4 1 2021.06 2042.81 33.73 o 16 4 1 1142.51 997.64 32.60 o 18 4 1 469.12 456.47 33.03 o 20 4 1 734.27 768.19 35.81 o 22 4 1 616.38 611.68 31.62 o 24 4 1 404.73 441.34 29.20 o 26 4 1 588.21 650.62 32.39 o 28 4 1 288.37 307.41 27.08 o 30 4 1 27.24 -9.48 26.75 o -29 5 1 0.59 5.19 30.24 o -27 5 1 42.51 56.28 27.34 o -25 5 1 1.14 31.80 24.42 o -23 5 1 138.03 160.49 27.96 o -21 5 1 226.36 283.45 55.72 o -19 5 1 136.50 138.35 23.31 o -17 5 1 772.12 768.59 39.18 o -15 5 1 1560.67 1535.75 45.03 o -13 5 1 1284.88 1276.59 34.04 o -11 5 1 2252.90 2219.50 39.17 o -9 5 1 1.11 4.46 4.18 o -7 5 1 1403.75 1266.26 13.58 o -5 5 1 3352.97 3089.34 34.62 o -3 5 1 3114.08 3133.82 28.14 o -1 5 1 171.85 198.03 19.04 o 1 5 1 1396.20 1406.79 17.11 o 3 5 1 6741.67 6633.30 56.22 o 5 5 1 2375.12 2160.22 25.65 o 7 5 1 293.76 251.31 10.14 o 9 5 1 2554.21 2492.56 45.35 o 11 5 1 964.84 949.10 47.98 o 13 5 1 1151.02 1095.43 32.71 o 15 5 1 219.76 196.04 31.35 o 17 5 1 305.27 299.49 30.35 o 19 5 1 1065.83 871.16 43.00 o 21 5 1 1059.43 1014.24 39.64 o 23 5 1 312.26 325.60 30.09 o 25 5 1 147.58 169.54 27.36 o 27 5 1 148.19 181.49 28.91 o 29 5 1 49.29 52.12 25.17 o -28 6 1 0.64 29.58 24.66 o -26 6 1 54.11 82.42 42.36 o -24 6 1 193.25 211.58 38.01 o -22 6 1 504.34 664.50 39.58 o -20 6 1 891.67 911.68 80.27 o -18 6 1 732.94 784.10 52.33 o -16 6 1 229.45 239.36 28.33 o -14 6 1 5.96 36.39 21.49 o -12 6 1 580.98 610.09 36.94 o -10 6 1 1263.08 1206.19 22.01 o -8 6 1 1.55 5.44 5.85 o -6 6 1 2.12 13.67 12.10 o -4 6 1 3115.69 3117.80 36.87 o -2 6 1 7987.80 8052.90 75.15 o 0 6 1 4110.88 4005.81 41.73 o 2 6 1 2504.24 2308.62 29.11 o 4 6 1 2954.55 2786.45 28.93 o 6 6 1 2342.35 2290.35 33.32 o 8 6 1 2086.33 1985.83 78.43 o 10 6 1 12.20 18.38 16.07 o 12 6 1 48.37 69.73 28.32 o 14 6 1 3.60 16.66 21.52 o 16 6 1 598.70 596.33 33.08 o 18 6 1 346.17 377.94 36.76 o 20 6 1 544.83 557.97 48.14 o 22 6 1 921.20 1072.06 53.26 o 24 6 1 254.48 298.49 36.77 o 26 6 1 45.53 25.63 25.81 o -25 7 1 94.32 126.87 34.52 o -23 7 1 74.17 88.69 44.54 o -21 7 1 7.81 -0.76 26.74 o -19 7 1 114.86 113.21 39.89 o -17 7 1 301.89 270.52 35.72 o -15 7 1 218.64 162.86 26.73 o -13 7 1 378.27 411.04 28.77 o -11 7 1 15.79 10.79 20.02 o -9 7 1 432.33 435.03 13.37 o -7 7 1 350.65 291.71 32.56 o -5 7 1 460.47 465.50 21.02 o -3 7 1 384.09 333.25 19.55 o -1 7 1 1529.41 1491.17 28.09 o 1 7 1 638.41 597.50 20.99 o 3 7 1 3.13 25.20 15.18 o 5 7 1 872.96 850.51 18.50 o 7 7 1 1025.10 1000.95 16.97 o 9 7 1 92.77 79.11 23.70 o 11 7 1 104.51 67.66 28.48 o 13 7 1 371.58 327.53 32.79 o 15 7 1 352.05 338.22 34.82 o 17 7 1 38.87 12.93 26.31 o 19 7 1 5.07 -6.54 33.86 o 21 7 1 1.07 -15.41 26.58 o 23 7 1 30.95 61.91 30.65 o 25 7 1 35.31 43.24 31.95 o -24 8 1 35.95 22.77 42.53 o -22 8 1 26.27 -5.92 31.55 o -20 8 1 48.18 40.57 29.72 o -18 8 1 108.23 147.80 31.43 o -16 8 1 195.11 239.41 40.99 o -14 8 1 333.32 420.29 36.74 o -12 8 1 115.62 124.56 24.33 o -10 8 1 2.54 6.87 9.18 o -8 8 1 138.07 117.22 16.36 o -6 8 1 0.72 20.30 10.84 o -4 8 1 19.63 26.67 13.51 o -2 8 1 86.04 97.59 15.51 o 0 8 1 1612.49 1427.29 24.06 o 2 8 1 3153.63 3140.26 69.54 o 4 8 1 3022.98 3212.74 88.50 o 6 8 1 1995.96 2070.21 41.46 o 8 8 1 1033.69 962.98 46.59 o 10 8 1 859.37 918.26 48.25 o 12 8 1 98.24 72.46 24.44 o 14 8 1 13.19 6.01 27.80 o 16 8 1 36.09 46.88 25.65 o 18 8 1 114.87 83.00 29.48 o 20 8 1 78.89 95.72 31.98 o 22 8 1 53.52 46.00 42.21 o -19 9 1 34.41 37.78 36.40 o -17 9 1 13.34 30.50 27.38 o -15 9 1 4.59 -6.90 33.87 o -13 9 1 17.02 40.34 24.05 o -11 9 1 0.78 38.13 24.88 o -9 9 1 17.38 8.59 8.72 o -7 9 1 0.85 1.80 11.74 o -5 9 1 6.55 -8.02 16.89 o -3 9 1 3.55 -6.78 11.29 o -1 9 1 129.50 120.45 17.91 o 1 9 1 47.99 70.35 13.53 o 3 9 1 8.43 6.41 14.77 o 5 9 1 2.17 -14.92 20.24 o 7 9 1 25.78 23.95 6.53 o 9 9 1 83.32 77.44 32.04 o 11 9 1 67.41 54.06 24.30 o 13 9 1 0.67 38.61 28.57 o 15 9 1 0.71 8.83 28.21 o 17 9 1 0.31 -9.88 36.44 o 19 9 1 2.86 -1.96 37.15 o -16 10 1 86.21 88.89 52.14 o -14 10 1 89.92 105.36 35.67 o -12 10 1 125.42 75.06 39.99 o -10 10 1 133.89 138.44 30.60 o -8 10 1 64.93 74.55 25.34 o -6 10 1 0.28 1.25 9.54 o -4 10 1 120.78 108.68 27.36 o -2 10 1 448.36 437.21 26.49 o 0 10 1 616.45 617.00 34.18 o 2 10 1 550.74 601.57 73.53 o 4 10 1 415.38 436.88 18.66 o 6 10 1 261.46 195.46 27.99 o 8 10 1 83.28 61.25 27.80 o 10 10 1 14.84 46.57 28.27 o 12 10 1 11.40 19.57 30.05 o 14 10 1 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