#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:03:02 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180949 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/29/2202994.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_2202994_Fobs loop_ _publ_author_name 'Zhu, Hai-Liang' 'Lin, Yong-Shan' 'Meng, Fan-Jin' 'Zou, Ying' 'Wang, Da-Qi' _publ_section_title ; Bis(N-(2-(2-hydroxyethylamino)ethyl)salicylideneimine)cobalt(III) chloride ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m878 _journal_page_last m879 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 115.849 _cell_angle_gamma 90.000 _cell_length_a 9.8025 _cell_length_b 24.8792 _cell_length_c 10.4253 _exptl_crystal_F_000 1064.00 _reflns_d_resolution_high 0.8401 _cod_data_source_file ww6111Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 030626b in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 191.27 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 11662.44 11532.43 162.05 o 4 0 0 4409.60 4129.62 134.76 o 6 0 0 5416.94 5897.54 201.18 o 8 0 0 2628.89 2800.48 159.97 o 10 0 0 340.10 343.23 77.86 o 1 1 0 433.69 105.97 24.97 o 2 1 0 12153.16 12971.07 679.97 o 3 1 0 1826.71 1897.84 55.94 o 4 1 0 690.75 751.00 43.12 o 5 1 0 2287.10 2396.87 81.46 o 6 1 0 173.69 160.89 32.31 o 7 1 0 24.26 17.38 28.40 o 8 1 0 7.24 -9.04 29.49 o 9 1 0 14.16 -2.03 29.93 o 10 1 0 0.40 16.69 37.83 o 0 2 0 977.38 -1.36 4.24 o 1 2 0 16826.84 16125.04 424.94 o 2 2 0 492.78 588.07 26.69 o 3 2 0 5272.71 5311.17 90.37 o 4 2 0 1314.23 1329.88 53.59 o 5 2 0 2367.15 2395.30 82.48 o 6 2 0 1427.77 1495.68 72.10 o 7 2 0 5154.54 5586.54 149.34 o 8 2 0 100.07 113.77 37.15 o 9 2 0 211.62 239.57 44.35 o 10 2 0 38.92 57.21 40.30 o 1 3 0 2690.07 3132.49 36.31 o 2 3 0 6586.32 7143.02 64.87 o 3 3 0 6924.24 7145.18 106.06 o 4 3 0 12.61 14.19 18.57 o 5 3 0 99.67 140.32 27.23 o 6 3 0 85.64 100.25 29.49 o 7 3 0 420.22 483.74 49.61 o 8 3 0 15.47 9.03 29.51 o 9 3 0 11.10 -14.43 30.48 o 10 3 0 0.31 12.14 36.81 o 0 4 0 6226.39 6158.22 95.27 o 1 4 0 1702.05 1539.34 23.01 o 2 4 0 4373.70 4737.83 87.32 o 3 4 0 7674.92 8368.00 106.83 o 4 4 0 2326.86 2381.70 70.78 o 5 4 0 2513.35 2585.41 180.38 o 6 4 0 7578.62 7891.67 298.01 o 7 4 0 287.60 315.18 42.82 o 8 4 0 1071.17 1016.13 72.59 o 9 4 0 2.87 33.05 27.83 o 10 4 0 1191.56 1315.26 98.55 o 1 5 0 183.19 183.45 11.44 o 2 5 0 204.79 227.60 14.21 o 3 5 0 5517.53 5761.69 76.29 o 4 5 0 220.14 173.18 20.24 o 5 5 0 250.33 251.42 27.01 o 6 5 0 16.79 32.71 21.89 o 7 5 0 312.93 361.28 52.17 o 8 5 0 1.26 24.36 26.29 o 9 5 0 311.61 313.92 52.91 o 10 5 0 45.99 22.22 38.47 o 0 6 0 3778.26 4003.46 77.46 o 1 6 0 7838.38 8460.81 94.55 o 2 6 0 2662.46 2968.29 106.32 o 3 6 0 10818.64 10696.17 96.53 o 4 6 0 3136.00 3279.65 67.79 o 5 6 0 2099.28 2065.26 62.03 o 6 6 0 155.67 183.35 28.09 o 7 6 0 874.65 852.78 51.46 o 8 6 0 577.53 547.68 46.38 o 9 6 0 1113.62 1048.09 83.45 o 10 6 0 142.14 127.22 43.62 o 1 7 0 2676.73 2838.87 63.90 o 2 7 0 1040.07 1106.15 22.25 o 3 7 0 3682.68 3807.17 56.41 o 4 7 0 469.84 549.71 41.82 o 5 7 0 134.33 114.87 21.53 o 6 7 0 60.43 27.05 19.08 o 7 7 0 316.91 299.48 34.23 o 8 7 0 156.51 144.79 47.61 o 9 7 0 125.54 109.22 42.15 o 10 7 0 0.76 -2.37 42.97 o 0 8 0 1244.31 1210.42 28.77 o 1 8 0 337.91 317.71 12.47 o 2 8 0 1106.55 1022.95 21.10 o 3 8 0 706.73 769.91 27.22 o 4 8 0 8548.03 8918.48 154.63 o 5 8 0 48.71 16.66 18.57 o 6 8 0 129.30 99.63 27.54 o 7 8 0 1.51 9.58 30.37 o 8 8 0 446.27 414.88 55.23 o 9 8 0 271.25 309.03 54.18 o 10 8 0 42.14 18.73 37.52 o 1 9 0 4381.15 4162.39 66.08 o 2 9 0 325.60 357.03 20.23 o 3 9 0 590.59 549.16 23.10 o 4 9 0 613.36 616.70 28.13 o 5 9 0 137.06 104.92 22.54 o 6 9 0 119.94 113.39 34.81 o 7 9 0 296.29 202.17 41.80 o 8 9 0 95.06 52.34 35.87 o 9 9 0 0.31 5.82 35.02 o 10 9 0 1.08 -37.77 37.77 o 0 10 0 278.21 237.40 15.81 o 1 10 0 21.58 27.73 10.24 o 2 10 0 7812.83 8089.26 97.48 o 3 10 0 2351.07 2494.39 44.23 o 4 10 0 656.92 630.05 48.55 o 5 10 0 751.17 648.80 36.74 o 6 10 0 1766.51 1949.81 96.99 o 7 10 0 32.74 25.65 31.83 o 8 10 0 89.65 94.92 40.43 o 9 10 0 270.94 340.85 58.53 o 1 11 0 170.54 182.77 14.94 o 2 11 0 139.84 234.56 24.24 o 3 11 0 55.84 116.34 15.97 o 4 11 0 205.04 204.10 19.35 o 5 11 0 21.81 32.53 23.87 o 6 11 0 71.04 47.27 30.27 o 7 11 0 643.21 686.51 65.40 o 8 11 0 3.46 1.83 34.79 o 9 11 0 30.16 37.92 41.06 o 0 12 0 1067.75 1138.49 32.97 o 1 12 0 614.36 534.12 18.51 o 2 12 0 6241.52 6237.48 80.95 o 3 12 0 434.25 404.39 25.56 o 4 12 0 1215.71 1174.61 54.00 o 5 12 0 663.58 640.97 45.13 o 6 12 0 143.57 123.38 39.84 o 7 12 0 608.57 587.58 63.01 o 8 12 0 39.49 46.52 36.78 o 9 12 0 177.76 165.19 48.65 o 1 13 0 1055.99 1051.71 25.73 o 2 13 0 21.44 48.09 15.63 o 3 13 0 104.66 102.63 19.02 o 4 13 0 136.66 148.75 35.53 o 5 13 0 752.74 738.84 49.92 o 6 13 0 532.86 562.77 84.67 o 7 13 0 46.32 25.16 36.00 o 8 13 0 27.32 34.00 40.06 o 9 13 0 24.87 -0.80 47.53 o 0 14 0 65.23 6.52 12.68 o 1 14 0 550.93 510.02 22.78 o 2 14 0 1683.14 1731.58 46.40 o 3 14 0 3207.41 3227.65 65.76 o 4 14 0 2200.53 2224.51 75.73 o 5 14 0 23.56 36.65 23.72 o 6 14 0 98.16 87.86 37.48 o 7 14 0 10.58 -5.68 32.25 o 8 14 0 351.01 423.17 64.17 o 9 14 0 70.50 72.06 47.42 o 1 15 0 412.74 329.08 17.54 o 2 15 0 3.73 23.99 15.81 o 3 15 0 54.34 52.41 19.87 o 4 15 0 57.55 44.49 23.64 o 5 15 0 258.66 232.07 34.22 o 6 15 0 30.15 30.34 26.81 o 7 15 0 24.67 -3.60 34.04 o 8 15 0 0.16 63.33 39.89 o 9 15 0 0.07 -11.52 40.82 o 0 16 0 1478.96 1337.05 43.82 o 1 16 0 345.08 287.70 23.12 o 2 16 0 331.48 314.73 24.99 o 3 16 0 1290.01 1368.14 59.18 o 4 16 0 444.66 527.09 43.11 o 5 16 0 1872.84 1929.23 80.07 o 6 16 0 88.64 96.79 31.35 o 7 16 0 513.00 596.21 67.24 o 8 16 0 251.61 352.84 61.24 o 1 17 0 137.61 115.79 19.59 o 2 17 0 44.97 26.86 17.20 o 3 17 0 82.48 102.82 26.04 o 4 17 0 343.88 376.18 38.97 o 5 17 0 10.17 -9.38 25.24 o 6 17 0 17.98 24.42 28.10 o 7 17 0 172.03 191.72 49.29 o 8 17 0 25.94 52.63 45.68 o 0 18 0 2538.95 2411.31 125.48 o 1 18 0 627.67 623.69 33.41 o 2 18 0 2107.99 2129.78 72.09 o 3 18 0 499.79 497.45 42.29 o 4 18 0 436.19 438.44 42.19 o 5 18 0 68.99 70.61 29.68 o 6 18 0 682.96 785.04 87.77 o 7 18 0 311.73 346.40 58.31 o 8 18 0 723.92 779.78 83.85 o 1 19 0 76.35 81.93 25.80 o 2 19 0 9.78 55.59 25.01 o 3 19 0 22.30 30.47 25.81 o 4 19 0 364.90 374.80 41.12 o 5 19 0 33.80 37.06 26.47 o 6 19 0 5.09 27.67 30.14 o 7 19 0 0.24 -15.68 40.32 o 8 19 0 43.71 17.95 66.26 o 0 20 0 1084.21 1001.08 65.42 o 1 20 0 2049.38 2071.85 98.65 o 2 20 0 222.55 222.37 32.94 o 3 20 0 1325.94 1372.21 65.78 o 4 20 0 0.47 -6.48 24.38 o 5 20 0 1240.69 1317.20 71.52 o 6 20 0 124.51 108.77 35.34 o 7 20 0 893.10 1012.89 90.05 o 1 21 0 22.03 75.95 27.33 o 2 21 0 73.80 71.21 37.18 o 3 21 0 0.02 -4.96 24.71 o 4 21 0 37.48 42.03 27.62 o 5 21 0 32.99 49.92 29.57 o 6 21 0 0.30 12.44 29.28 o 7 21 0 16.60 31.16 34.86 o 0 22 0 4251.53 4070.96 201.90 o 1 22 0 326.65 303.20 36.04 o 2 22 0 1308.25 1418.21 88.95 o 3 22 0 52.42 67.14 37.90 o 4 22 0 730.79 750.28 55.71 o 5 22 0 19.39 7.36 31.05 o 6 22 0 1036.42 1110.39 72.93 o 7 22 0 179.31 167.02 43.29 o 1 23 0 1.10 30.36 25.60 o 2 23 0 88.97 91.26 56.70 o 3 23 0 68.64 56.31 38.61 o 4 23 0 84.93 109.15 34.22 o 5 23 0 1.36 -17.55 29.36 o 6 23 0 34.58 13.76 34.41 o 0 24 0 55.06 108.67 54.98 o 1 24 0 1312.00 1369.18 88.99 o 2 24 0 6.01 -8.26 35.54 o 3 24 0 369.80 384.40 58.08 o 4 24 0 3.20 -13.65 35.83 o 5 24 0 645.80 726.62 61.21 o 6 24 0 8.04 14.48 34.67 o 1 25 0 8.41 72.58 38.20 o 2 25 0 5.49 -13.45 35.33 o 3 25 0 16.31 67.29 40.89 o 4 25 0 14.56 48.65 43.24 o 5 25 0 7.72 -10.36 40.90 o 0 26 0 1221.22 1010.24 116.52 o 1 26 0 4.80 29.20 38.11 o 2 26 0 320.00 380.24 59.26 o 3 26 0 4.10 42.55 42.95 o 4 26 0 240.13 311.58 58.94 o 5 26 0 1.14 -38.50 41.33 o 1 27 0 14.28 73.25 47.86 o 2 27 0 10.55 31.47 40.64 o 3 27 0 12.62 -1.04 40.34 o 4 27 0 9.04 12.20 43.87 o 0 28 0 0.41 -3.92 53.62 o 1 28 0 261.66 295.60 56.74 o 2 28 0 25.91 87.01 47.05 o 3 28 0 260.10 309.69 59.92 o 1 29 0 125.75 135.52 48.47 o 2 29 0 7.80 43.73 43.95 o -9 0 1 463.65 414.69 74.74 o -7 0 1 1929.81 1965.74 124.44 o -5 0 1 1854.93 1861.39 99.31 o -3 0 1 15063.56 16324.89 229.19 o 1 0 1 22366.68 23248.83 234.39 o 3 0 1 2121.42 2023.99 60.85 o 5 0 1 4841.24 5102.96 170.13 o 7 0 1 5145.90 5213.56 208.39 o 9 0 1 88.12 91.31 59.86 o -10 1 1 96.39 91.96 39.60 o -9 1 1 8.35 8.26 31.91 o -8 1 1 374.83 390.30 49.45 o -7 1 1 2782.13 3185.32 110.58 o -6 1 1 1152.08 1162.20 62.79 o -5 1 1 316.02 277.60 39.13 o -4 1 1 389.63 333.47 30.10 o -3 1 1 299.61 337.40 26.47 o -2 1 1 1034.31 1240.32 40.61 o -1 1 1 14796.29 10264.59 1188.28 o 0 1 1 13092.96 11424.35 532.89 o 1 1 1 407.30 605.14 58.46 o 2 1 1 7627.78 8130.47 129.62 o 3 1 1 5622.13 5855.07 73.08 o 4 1 1 1.46 21.83 26.05 o 5 1 1 1608.41 1511.61 67.82 o 6 1 1 957.23 1069.18 65.13 o 7 1 1 396.34 457.23 49.42 o 8 1 1 55.14 28.04 32.36 o 9 1 1 6.31 8.98 32.91 o 10 1 1 80.25 96.08 43.74 o -10 2 1 172.02 173.88 50.71 o -9 2 1 16.16 -11.81 29.52 o -8 2 1 873.89 860.74 65.50 o -7 2 1 18.77 -9.39 26.55 o -6 2 1 5907.57 6163.27 137.69 o -5 2 1 122.86 160.04 28.74 o -4 2 1 1712.56 1815.67 61.94 o -3 2 1 798.11 893.01 39.07 o -2 2 1 17982.86 19590.93 242.42 o -1 2 1 124.94 161.22 8.31 o 0 2 1 34779.84 30011.19 1976.62 o 1 2 1 1073.22 1154.03 26.01 o 2 2 1 437.90 510.48 21.91 o 3 2 1 191.65 157.15 14.78 o 4 2 1 521.77 388.28 33.42 o 5 2 1 2295.76 2439.49 84.63 o 6 2 1 3126.67 3376.19 110.51 o 7 2 1 176.35 170.23 36.46 o 8 2 1 589.53 571.35 58.52 o 9 2 1 36.09 -1.31 33.51 o 10 2 1 319.23 299.61 80.99 o -10 3 1 358.27 387.14 46.54 o -9 3 1 5.93 -20.93 30.10 o -8 3 1 1461.82 1264.51 77.42 o -7 3 1 981.54 994.50 67.90 o -6 3 1 1685.69 1764.43 75.41 o -5 3 1 941.77 928.14 50.95 o -4 3 1 8423.09 9251.47 135.64 o -3 3 1 2682.12 2910.52 69.09 o -2 3 1 19329.47 20259.68 214.78 o -1 3 1 534.51 571.87 13.35 o 0 3 1 21990.76 23588.80 362.24 o 1 3 1 125.72 148.63 10.82 o 2 3 1 318.09 324.35 18.08 o 3 3 1 283.38 275.73 23.38 o 4 3 1 857.45 762.19 36.27 o 5 3 1 168.90 178.83 29.20 o 6 3 1 1102.08 1067.87 64.54 o 7 3 1 260.03 222.55 48.94 o 8 3 1 1126.55 1276.97 80.92 o 9 3 1 143.97 130.73 42.44 o 10 3 1 8.96 20.02 39.64 o -10 4 1 43.71 63.14 32.67 o -9 4 1 1097.75 1108.56 65.41 o -8 4 1 4.32 -15.22 23.42 o -7 4 1 2021.03 1923.97 70.40 o -6 4 1 175.27 135.24 25.10 o -5 4 1 3669.08 3410.16 76.62 o -4 4 1 2723.67 3040.56 86.67 o -3 4 1 21003.33 22027.09 188.79 o -2 4 1 20.19 9.33 9.62 o -1 4 1 19740.55 20625.46 165.07 o 0 4 1 103.64 72.86 9.95 o 1 4 1 4765.95 5156.83 49.59 o 2 4 1 5825.89 6379.68 70.13 o 3 4 1 954.30 925.93 34.98 o 4 4 1 274.11 254.67 24.10 o 5 4 1 2628.27 2669.45 87.90 o 6 4 1 16.63 7.02 24.28 o 7 4 1 939.50 967.42 68.23 o 8 4 1 5.13 1.35 30.28 o 9 4 1 357.24 418.45 57.62 o -10 5 1 9.67 0.97 35.87 o -9 5 1 879.19 852.34 58.45 o -8 5 1 526.16 563.03 47.22 o -7 5 1 1465.07 1447.29 63.91 o -6 5 1 311.90 316.05 32.40 o -5 5 1 2588.29 2148.12 61.38 o -4 5 1 1.78 8.64 14.29 o -3 5 1 812.38 876.27 27.92 o -2 5 1 6116.36 6757.55 70.13 o -1 5 1 604.88 611.16 16.76 o 0 5 1 7868.89 7787.41 129.34 o 1 5 1 542.61 588.84 16.79 o 2 5 1 481.92 458.33 15.01 o 3 5 1 4762.37 4942.93 115.06 o 4 5 1 6.91 12.14 13.09 o 5 5 1 1235.00 1246.64 50.70 o 6 5 1 1.62 -6.69 25.09 o 7 5 1 2075.70 2180.06 80.14 o 8 5 1 0.47 1.89 23.87 o 9 5 1 209.31 234.42 51.52 o -10 6 1 221.75 219.31 48.65 o -9 6 1 3.01 -4.53 30.73 o -8 6 1 3.91 4.38 25.57 o -7 6 1 393.50 357.74 37.47 o -6 6 1 32.20 69.82 22.06 o -5 6 1 141.14 142.65 22.48 o -4 6 1 4283.70 4571.15 79.94 o -3 6 1 1196.19 1326.12 33.36 o -2 6 1 585.35 559.01 20.79 o -1 6 1 9089.40 9808.53 159.69 o 0 6 1 2351.34 2458.66 33.49 o 1 6 1 766.49 737.38 28.22 o 2 6 1 842.15 795.48 21.78 o 3 6 1 648.98 586.86 22.95 o 4 6 1 4708.12 4914.07 78.40 o 5 6 1 103.52 83.59 20.24 o 6 6 1 143.41 180.73 27.75 o 7 6 1 1.02 25.99 23.77 o 8 6 1 427.30 467.55 58.37 o 9 6 1 12.34 15.02 36.46 o -10 7 1 434.48 356.06 57.47 o -9 7 1 26.12 20.75 33.06 o -8 7 1 972.48 971.22 56.47 o -7 7 1 11.55 -0.24 25.28 o -6 7 1 3250.85 3363.19 85.24 o -5 7 1 267.79 353.45 29.29 o -4 7 1 3302.07 3560.90 71.34 o -3 7 1 852.80 861.66 24.90 o -2 7 1 589.54 559.70 18.61 o -1 7 1 1616.80 1619.03 27.74 o 0 7 1 3789.77 3595.53 48.58 o 1 7 1 9195.67 9894.16 166.53 o 2 7 1 3460.22 3466.02 44.08 o 3 7 1 14.21 19.02 10.81 o 4 7 1 1131.82 1154.13 38.50 o 5 7 1 86.50 88.36 20.71 o 6 7 1 2222.34 2311.70 74.51 o 7 7 1 552.84 541.59 57.34 o 8 7 1 524.28 552.52 62.14 o 9 7 1 0.29 -26.95 35.64 o -10 8 1 1.26 -22.11 35.31 o -9 8 1 193.84 186.72 44.67 o -8 8 1 39.96 32.71 31.93 o -7 8 1 8.45 -18.11 21.30 o -6 8 1 1568.49 1515.90 70.08 o -5 8 1 782.78 697.03 38.04 o -4 8 1 4.64 2.67 13.29 o -3 8 1 10472.32 11201.95 107.75 o -2 8 1 972.67 878.19 22.75 o -1 8 1 5545.30 5456.61 59.87 o 0 8 1 852.59 936.57 29.50 o 1 8 1 2207.48 2236.39 36.17 o 2 8 1 14.46 19.15 9.92 o 3 8 1 7719.72 7784.12 101.68 o 4 8 1 90.11 85.48 16.33 o 5 8 1 761.47 730.97 40.30 o 6 8 1 36.53 15.47 26.71 o 7 8 1 1465.29 1608.29 92.81 o 8 8 1 153.99 206.60 44.89 o 9 8 1 605.23 516.66 65.31 o -10 9 1 32.56 13.47 38.89 o -9 9 1 56.22 38.81 36.71 o -8 9 1 161.35 147.82 39.68 o -7 9 1 4.27 11.58 37.21 o -6 9 1 27.28 51.77 22.34 o -5 9 1 110.98 117.44 21.51 o -4 9 1 6.01 15.61 13.21 o -3 9 1 13037.22 13745.83 126.49 o -2 9 1 3.75 3.71 8.89 o -1 9 1 561.39 554.73 19.00 o 0 9 1 0.16 2.01 9.42 o 1 9 1 1694.93 1585.83 32.61 o 2 9 1 287.32 283.16 21.11 o 3 9 1 1636.61 1741.39 36.89 o 4 9 1 10.53 9.41 12.44 o 5 9 1 1377.74 1414.16 53.38 o 6 9 1 337.49 302.20 44.24 o 7 9 1 2.18 35.83 33.26 o 8 9 1 140.63 159.95 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