#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:47:31 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181096 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/76/2217691.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_2217691_Fobs loop_ _publ_author_name 'Zhao, Pei-Zheng' 'Xuan, Xiao-Peng' 'Tang, Qing-Hu' _publ_section_title ; Bis(benzoato-\k^2^O,O')(2,9-dimethyl-1,10-phenanthroline-\k^2^N,N')cobalt(II) ; _journal_coeditor_code XU2376 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m327 _journal_volume 64 _journal_year 2008 _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 90.796 _cell_angle_gamma 90.000 _cell_length_a 17.6317 _cell_length_b 14.4097 _cell_length_c 9.5282 _exptl_crystal_F_000 1052.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file xu2376Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' BB in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 303.81 _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 79317.13 73761.09 959.49 o 4 0 0 1579.27 1720.17 21.21 o 6 0 0 2581.71 2500.12 30.89 o 8 0 0 8208.37 8414.60 79.69 o 10 0 0 6362.01 6565.83 70.55 o 12 0 0 45.03 35.27 8.18 o 14 0 0 376.43 346.26 17.98 o 16 0 0 923.35 967.26 37.50 o 18 0 0 634.67 715.73 56.31 o 20 0 0 131.05 198.76 38.65 o 3 1 0 8111.02 8506.32 48.92 o 5 1 0 1716.51 1775.96 16.76 o 7 1 0 2051.27 2112.31 20.93 o 9 1 0 1273.58 1334.05 18.00 o 11 1 0 2541.85 2619.57 28.73 o 13 1 0 343.79 354.99 12.89 o 15 1 0 7.38 -3.15 7.68 o 17 1 0 0.01 -7.57 6.76 o 19 1 0 5.71 11.96 25.02 o 21 1 0 1.37 15.67 16.24 o 0 2 0 692.06 878.90 28.39 o 2 2 0 8266.15 8163.04 51.75 o 4 2 0 8708.73 8327.34 50.36 o 6 2 0 5232.64 5239.06 37.40 o 8 2 0 4656.84 4782.14 40.78 o 10 2 0 5195.05 5295.61 43.53 o 12 2 0 4153.16 4259.97 40.46 o 14 2 0 881.34 898.33 24.57 o 16 2 0 400.81 422.73 19.04 o 18 2 0 276.05 341.77 29.71 o 20 2 0 100.19 58.69 19.10 o 1 3 0 1824.17 1860.12 19.65 o 3 3 0 1.09 7.09 2.82 o 5 3 0 514.49 563.65 12.44 o 7 3 0 9.92 28.88 4.81 o 9 3 0 38.03 32.78 4.45 o 11 3 0 25.81 23.51 6.55 o 13 3 0 7.52 -7.08 4.72 o 15 3 0 6.13 3.31 5.95 o 17 3 0 15.34 -0.35 6.96 o 19 3 0 68.70 48.03 27.78 o 21 3 0 41.65 36.97 17.94 o 0 4 0 2752.70 2645.91 60.21 o 2 4 0 1604.72 1589.03 19.45 o 4 4 0 1099.54 1363.01 15.50 o 6 4 0 3130.45 3342.44 28.61 o 8 4 0 4197.76 4424.03 37.09 o 10 4 0 1368.54 1411.22 26.97 o 12 4 0 1128.49 1156.35 19.79 o 14 4 0 654.42 662.28 18.62 o 16 4 0 120.66 113.70 10.82 o 18 4 0 37.99 35.74 20.46 o 20 4 0 52.31 59.45 23.69 o 1 5 0 514.40 535.75 13.19 o 3 5 0 2.09 -1.29 2.84 o 5 5 0 1206.07 1285.07 15.88 o 7 5 0 1388.58 1434.90 18.41 o 9 5 0 947.57 965.88 16.31 o 11 5 0 0.83 1.65 4.39 o 13 5 0 341.39 361.42 14.58 o 15 5 0 55.19 64.48 9.11 o 17 5 0 7.17 6.11 8.54 o 19 5 0 0.12 13.67 23.55 o 0 6 0 721.37 741.38 16.07 o 2 6 0 1534.49 1456.04 19.14 o 4 6 0 136.90 129.40 7.03 o 6 6 0 18.32 31.02 4.17 o 8 6 0 1411.18 1469.14 20.02 o 10 6 0 812.32 885.91 16.61 o 12 6 0 237.28 273.75 12.59 o 14 6 0 235.63 249.94 19.38 o 16 6 0 17.72 12.90 8.39 o 18 6 0 87.32 81.29 28.96 o 20 6 0 67.87 82.62 32.76 o 1 7 0 2593.27 2441.99 27.17 o 3 7 0 3.97 9.95 3.92 o 5 7 0 1946.69 1938.58 25.83 o 7 7 0 3893.18 3811.15 34.80 o 9 7 0 1580.09 1431.38 20.96 o 11 7 0 213.14 167.17 12.60 o 13 7 0 303.09 283.30 15.98 o 15 7 0 241.67 252.67 18.26 o 17 7 0 57.32 68.87 18.22 o 19 7 0 4.34 1.80 21.84 o 0 8 0 5505.91 5838.97 60.20 o 2 8 0 1987.84 1969.60 25.27 o 4 8 0 536.68 442.35 12.73 o 6 8 0 207.41 180.87 9.76 o 8 8 0 3103.02 3039.02 37.35 o 10 8 0 1160.77 1242.46 23.93 o 12 8 0 2.09 -4.08 6.47 o 14 8 0 2.31 7.77 7.99 o 16 8 0 45.03 42.45 11.77 o 18 8 0 260.26 265.91 29.18 o 1 9 0 3749.86 3620.62 65.48 o 3 9 0 1854.09 1649.23 24.73 o 5 9 0 1684.80 1578.57 25.29 o 7 9 0 658.80 711.59 17.99 o 9 9 0 191.95 165.09 10.88 o 11 9 0 1264.67 1214.26 35.38 o 13 9 0 281.45 260.83 16.58 o 15 9 0 218.60 257.51 17.52 o 17 9 0 138.09 93.93 21.28 o 0 10 0 8143.53 7889.88 110.82 o 2 10 0 2784.46 2615.44 39.82 o 4 10 0 323.65 272.34 14.42 o 6 10 0 510.88 455.09 15.30 o 8 10 0 762.30 746.99 19.73 o 10 10 0 1091.34 1091.47 28.04 o 12 10 0 139.29 160.82 14.24 o 14 10 0 13.84 5.50 8.40 o 16 10 0 26.37 27.25 10.42 o 1 11 0 5058.59 4902.94 72.50 o 3 11 0 1853.86 1885.10 38.90 o 5 11 0 608.21 667.51 21.52 o 7 11 0 517.48 569.11 20.57 o 9 11 0 7.36 2.76 6.35 o 11 11 0 1.34 -0.48 7.35 o 13 11 0 92.97 82.73 15.31 o 15 11 0 184.05 199.89 20.49 o 0 12 0 380.42 401.05 31.43 o 2 12 0 5.09 1.92 7.10 o 4 12 0 337.32 294.10 16.70 o 6 12 0 374.07 330.49 25.13 o 8 12 0 61.80 63.67 10.24 o 10 12 0 317.41 289.89 23.26 o 12 12 0 594.27 623.42 29.66 o 14 12 0 121.15 111.74 14.29 o 1 13 0 16.96 9.32 9.08 o 3 13 0 156.70 150.37 14.34 o 5 13 0 300.18 339.59 18.60 o 7 13 0 85.68 154.92 16.23 o 9 13 0 299.15 330.37 22.77 o 11 13 0 267.45 260.44 21.56 o 13 13 0 240.17 260.82 25.73 o 0 14 0 573.73 555.20 36.23 o 2 14 0 181.81 154.96 19.36 o 4 14 0 20.44 7.08 8.10 o 6 14 0 1.94 0.99 7.84 o 8 14 0 3.07 -11.44 9.44 o 10 14 0 18.46 12.42 11.57 o 12 14 0 6.77 9.02 11.68 o 1 15 0 201.19 229.01 18.11 o 3 15 0 123.63 151.37 16.04 o 5 15 0 45.15 61.89 12.36 o 7 15 0 198.61 233.68 21.63 o 9 15 0 168.91 176.90 20.88 o 0 16 0 108.43 81.67 24.12 o 2 16 0 49.15 22.24 10.71 o 4 16 0 1.24 19.93 10.06 o 6 16 0 55.75 50.04 12.56 o 8 16 0 4.72 1.67 12.34 o 1 17 0 107.53 157.95 17.70 o 3 17 0 170.40 147.14 17.71 o -21 1 1 113.45 124.42 24.84 o -19 1 1 111.27 151.21 15.82 o -17 1 1 313.49 322.01 23.01 o -15 1 1 681.33 698.89 22.42 o -13 1 1 333.55 333.07 13.29 o -11 1 1 1700.64 1611.94 21.60 o -9 1 1 10825.43 10949.41 71.09 o -7 1 1 8624.42 8389.65 54.50 o -5 1 1 442.99 385.72 8.66 o -3 1 1 11221.28 11126.12 82.82 o -1 1 1 8904.94 9398.62 68.69 o 1 1 1 29221.15 30645.48 226.50 o 3 1 1 30316.37 30671.46 198.19 o 5 1 1 5859.64 5586.13 37.34 o 7 1 1 5172.90 4817.78 36.26 o 9 1 1 455.40 392.82 10.86 o 11 1 1 3414.75 3191.17 32.44 o 13 1 1 2718.28 2784.78 48.53 o 15 1 1 516.51 513.44 20.00 o 17 1 1 344.14 290.20 33.57 o 19 1 1 440.26 503.98 35.32 o 21 1 1 75.81 86.60 21.45 o -20 2 1 13.74 1.92 14.66 o -18 2 1 117.62 111.25 13.69 o -16 2 1 15.10 7.29 7.28 o -14 2 1 52.65 46.26 7.76 o -12 2 1 30.75 28.26 6.05 o -10 2 1 124.88 138.74 9.05 o -8 2 1 1096.15 1187.40 16.24 o -6 2 1 1001.71 989.80 12.73 o -4 2 1 185.62 167.97 6.09 o -2 2 1 7201.22 7723.62 56.83 o 0 2 1 10872.50 10672.00 65.30 o 2 2 1 48679.25 47592.01 245.41 o 4 2 1 737.06 786.22 10.25 o 6 2 1 272.25 274.38 7.44 o 8 2 1 67.40 69.20 5.00 o 10 2 1 59.22 74.65 6.00 o 12 2 1 121.66 122.56 8.03 o 14 2 1 19.52 24.88 6.05 o 16 2 1 26.38 38.75 11.40 o 18 2 1 25.50 1.17 13.90 o 20 2 1 3.06 3.75 13.42 o -19 3 1 267.09 335.15 20.26 o -17 3 1 324.20 337.77 18.62 o -15 3 1 408.03 410.57 18.40 o -13 3 1 692.64 719.73 19.09 o -11 3 1 2822.16 3103.92 36.71 o -9 3 1 6722.21 6738.58 64.24 o -7 3 1 601.44 574.06 11.50 o -5 3 1 1952.80 2174.87 19.83 o -3 3 1 691.32 657.74 11.29 o -1 3 1 28667.61 28404.37 164.38 o 1 3 1 20118.38 21600.29 115.92 o 3 3 1 939.55 942.86 12.36 o 5 3 1 3931.90 3632.26 28.75 o 7 3 1 1068.03 996.19 14.42 o 9 3 1 4009.23 4042.83 35.71 o 11 3 1 2283.96 2329.51 33.00 o 13 3 1 1238.17 1251.67 22.87 o 15 3 1 366.15 402.60 18.01 o 17 3 1 155.51 147.60 21.14 o 19 3 1 80.03 90.93 20.20 o -20 4 1 102.95 79.53 43.82 o -18 4 1 250.76 241.62 17.54 o -16 4 1 33.89 20.71 8.29 o -14 4 1 3.14 11.34 6.55 o -12 4 1 136.26 127.57 9.57 o -10 4 1 152.93 198.77 8.43 o -8 4 1 25.62 8.29 3.53 o -6 4 1 257.88 281.41 7.51 o -4 4 1 3.98 -1.33 2.39 o -2 4 1 2420.08 2384.42 34.57 o 0 4 1 2105.97 2128.27 20.85 o 2 4 1 5301.04 5408.34 59.17 o 4 4 1 79.54 81.93 5.87 o 6 4 1 145.29 121.17 5.78 o 8 4 1 502.83 464.18 10.75 o 10 4 1 82.61 101.50 7.33 o 12 4 1 26.29 20.29 5.65 o 14 4 1 225.00 274.41 16.89 o 16 4 1 338.60 400.00 44.75 o 18 4 1 10.07 8.12 11.14 o 20 4 1 0.15 0.88 14.94 o -19 5 1 3.30 -9.53 12.41 o -17 5 1 230.38 233.02 16.63 o -15 5 1 117.89 102.56 10.43 o -13 5 1 162.99 177.91 11.46 o -11 5 1 675.33 762.68 20.53 o -9 5 1 7237.23 7540.19 55.94 o -7 5 1 11958.21 12248.09 77.77 o -5 5 1 824.79 775.35 14.40 o -3 5 1 358.16 329.74 9.01 o -1 5 1 5678.87 5622.67 43.75 o 1 5 1 922.12 946.24 11.93 o 3 5 1 10912.84 11322.49 69.24 o 5 5 1 10913.32 11345.94 71.38 o 7 5 1 1006.70 1080.83 16.16 o 9 5 1 1023.94 1059.50 17.25 o 11 5 1 1028.62 1141.33 19.44 o 13 5 1 408.29 476.50 14.26 o 15 5 1 100.85 87.70 13.28 o 17 5 1 148.03 141.86 23.01 o 19 5 1 4.89 18.92 15.07 o -18 6 1 155.25 155.58 18.47 o -16 6 1 368.78 383.86 32.11 o -14 6 1 195.25 190.83 13.75 o -12 6 1 69.06 58.96 8.84 o -10 6 1 790.25 743.49 17.59 o -8 6 1 4186.96 4237.60 37.35 o -6 6 1 5410.90 5638.03 43.00 o -4 6 1 799.37 709.77 14.10 o -2 6 1 1324.76 1074.15 19.50 o 0 6 1 561.21 523.69 11.14 o 2 6 1 4335.71 4391.66 33.68 o 4 6 1 7045.96 8014.91 54.61 o 6 6 1 4879.52 5289.00 48.71 o 8 6 1 56.08 64.37 5.85 o 10 6 1 1685.72 1576.91 22.63 o 12 6 1 1392.34 1318.77 28.33 o 14 6 1 145.44 153.20 11.31 o 16 6 1 593.31 545.88 30.53 o 18 6 1 68.07 48.43 17.57 o -19 7 1 434.44 464.08 54.13 o -17 7 1 384.02 313.13 28.03 o -15 7 1 7.56 3.21 12.30 o -13 7 1 31.98 20.22 8.92 o -11 7 1 812.33 817.78 35.98 o -9 7 1 8.50 5.50 4.78 o -7 7 1 414.36 369.13 10.22 o -5 7 1 735.83 653.31 14.86 o -3 7 1 1549.01 1392.82 20.69 o -1 7 1 6596.37 6513.79 58.54 o 1 7 1 3099.19 3195.89 27.53 o 3 7 1 561.37 680.05 17.27 o 5 7 1 325.57 489.08 13.41 o 7 7 1 205.87 199.46 8.41 o 9 7 1 1455.50 1489.58 27.31 o 11 7 1 1588.77 1735.14 34.72 o 13 7 1 140.09 182.16 15.76 o 15 7 1 868.94 961.64 42.40 o 17 7 1 331.69 354.35 31.62 o 19 7 1 26.90 25.42 24.97 o -18 8 1 154.99 157.29 19.30 o -16 8 1 167.15 176.13 15.74 o -14 8 1 329.21 330.54 18.24 o -12 8 1 82.59 67.97 10.25 o -10 8 1 285.34 239.87 18.85 o -8 8 1 523.31 441.73 18.14 o -6 8 1 326.65 291.61 11.66 o -4 8 1 2461.32 2400.26 30.15 o -2 8 1 2406.66 2085.83 29.60 o 0 8 1 871.93 756.82 19.01 o 2 8 1 2843.11 2677.75 25.82 o 4 8 1 1431.17 1421.27 18.55 o 6 8 1 989.08 839.80 18.05 o 8 8 1 799.34 801.82 18.85 o 10 8 1 49.98 53.09 9.57 o 12 8 1 774.71 729.49 23.49 o 14 8 1 994.06 922.33 26.51 o 16 8 1 219.18 243.26 26.61 o 18 8 1 102.83 83.81 20.70 o -17 9 1 68.60 78.63 13.27 o -15 9 1 75.22 89.62 12.69 o -13 9 1 15.60 29.61 8.59 o -11 9 1 11.02 5.39 7.16 o -9 9 1 377.51 358.75 16.73 o -7 9 1 1894.07 1794.22 28.54 o -5 9 1 1155.01 1082.40 21.14 o -3 9 1 1405.46 1294.72 22.20 o -1 9 1 1019.34 885.40 19.14 o 1 9 1 2288.01 2380.64 36.01 o 3 9 1 2144.70 2267.83 29.40 o 5 9 1 192.39 175.84 9.95 o 7 9 1 165.85 150.73 9.99 o 9 9 1 274.32 330.37 14.05 o 11 9 1 813.65 830.64 21.30 o 13 9 1 398.61 454.96 22.77 o 15 9 1 18.60 29.48 14.18 o 17 9 1 5.46 1.01 15.28 o -16 10 1 4.93 -2.72 9.35 o -14 10 1 62.87 76.22 12.69 o -12 10 1 131.74 167.16 14.71 o -10 10 1 1203.07 1143.34 28.87 o -8 10 1 395.63 385.35 15.24 o -6 10 1 2.65 8.53 5.63 o -4 10 1 1066.79 1082.46 21.73 o -2 10 1 2368.10 2447.09 38.57 o 0 10 1 2423.99 2329.50 37.39 o 2 10 1 376.37 363.56 16.11 o 4 10 1 950.66 918.95 26.55 o 6 10 1 1103.85 1069.88 22.20 o 8 10 1 561.99 520.14 17.00 o 10 10 1 2.99 -2.91 5.93 o 12 10 1 27.72 28.31 9.91 o 14 10 1 231.99 174.62 15.32 o 16 10 1 131.24 83.99 19.75 o -15 11 1 37.53 46.19 11.63 o -13 11 1 57.34 75.37 12.43 o -11 11 1 196.04 234.94 16.50 o -9 11 1 906.01 880.90 26.56 o -7 11 1 271.64 276.09 16.02 o -5 11 1 348.33 347.16 18.34 o -3 11 1 35.43 8.40 6.78 o -1 11 1 116.62 125.44 14.56 o 1 11 1 1215.95 1261.50 43.61 o 3 11 1 957.82 958.04 25.23 o 5 11 1 280.12 247.58 17.22 o 7 11 1 428.86 390.71 18.07 o 9 11 1 639.56 602.63 25.75 o 11 11 1 140.75 155.71 14.15 o 13 11 1 146.79 91.72 12.74 o 15 11 1 13.82 -0.36 14.30 o -14 12 1 92.28 98.88 14.37 o -12 12 1 359.27 300.01 22.70 o -10 12 1 410.72 379.00 23.62 o -8 12 1 190.43 257.70 19.94 o -6 12 1 54.65 116.29 13.78 o -4 12 1 157.05 175.96 14.18 o -2 12 1 616.14 650.07 22.01 o 0 12 1 397.81 397.08 20.46 o 2 12 1 271.11 302.63 16.90 o 4 12 1 546.52 555.05 21.63 o 6 12 1 712.36 714.55 23.80 o 8 12 1 187.04 210.52 15.59 o 10 12 1 44.78 41.95 9.73 o 12 12 1 96.45 118.44 16.56 o 14 12 1 103.23 96.24 15.84 o -13 13 1 47.84 49.68 14.02 o -11 13 1 134.11 143.66 29.81 o -9 13 1 181.75 248.42 20.93 o -7 13 1 27.58 24.38 11.91 o -5 13 1 54.60 50.64 10.37 o -3 13 1 63.76 43.65 9.84 o -1 13 1 202.96 220.13 15.84 o 1 13 1 722.57 758.86 24.84 o 3 13 1 311.63 266.07 24.51 o 5 13 1 26.87 19.40 8.91 o 7 13 1 106.17 119.85 14.50 o 9 13 1 80.19 52.12 10.90 o 11 13 1 5.44 -1.02 10.36 o 13 13 1 14.38 14.48 11.62 o -12 14 1 133.12 148.15 19.82 o -10 14 1 59.08 61.79 14.65 o -8 14 1 176.10 209.33 20.73 o -6 14 1 462.68 566.62 29.82 o -4 14 1 191.60 198.07 19.50 o -2 14 1 178.55 193.59 16.31 o 0 14 1 236.70 259.10 25.17 o 2 14 1 559.69 597.42 29.91 o 4 14 1 496.28 563.48 24.02 o 6 14 1 201.94 221.25 17.40 o 8 14 1 61.66 102.50 21.03 o 10 14 1 105.30 130.50 17.77 o 12 14 1 50.70 30.35 21.37 o -9 15 1 24.55 25.17 13.08 o -7 15 1 26.84 26.66 13.11 o -5 15 1 6.89 -4.55 8.03 o -3 15 1 0.65 2.04 8.39 o -1 15 1 11.38 5.36 9.06 o 1 15 1 103.82 126.68 14.81 o 3 15 1 124.82 119.11 18.41 o 5 15 1 5.49 -0.43 8.86 o 7 15 1 1.18 -0.98 9.30 o 9 15 1 4.68 -15.08 10.06 o -8 16 1 140.45 156.98 20.28 o -6 16 1 318.74 368.76 32.82 o -4 16 1 222.67 240.01 19.27 o -2 16 1 164.07 171.78 20.19 o 0 16 1 212.94 237.34 19.30 o 2 16 1 168.39 198.96 22.70 o 4 16 1 319.26 366.68 22.54 o 6 16 1 183.00 203.33 18.62 o 8 16 1 67.35 97.10 22.93 o -3 17 1 35.07 21.64 11.05 o -1 17 1 0.52 -6.30 9.56 o 1 17 1 1.07 -1.84 10.38 o 3 17 1 3.57 -0.14 10.02 o -20 0 2 86.91 71.23 19.86 o -18 0 2 108.13 111.39 19.05 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