#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/18/2011810.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_2011810_Fobs loop_ _publ_author_name 'Burgess, John' 'Fawcett, John' 'Palma, Vitor' 'Gilani, Syeda R.' _publ_section_title ; Fluoro derivatives of bis(salicylideneaminato-N,O)copper(II) and -oxovanadium(IV) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 277 _journal_page_last 280 _journal_volume 57 _journal_year 2001 _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 98.070 _cell_angle_gamma 90.000 _cell_length_a 14.6070 _cell_length_b 7.4230 _cell_length_c 27.1090 _exptl_crystal_F_000 1452.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file gg1032IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' 9666 C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 419.73 _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 9155.37 9539.79 33.50 o 4 0 0 806.60 908.73 17.44 o 6 0 0 7410.01 6847.54 52.01 o 8 0 0 7131.97 6595.31 61.80 o 10 0 0 2304.36 2125.83 45.89 o 12 0 0 744.90 763.27 39.00 o 14 0 0 330.71 394.33 38.09 o 16 0 0 304.40 369.24 44.97 o 1 1 0 21444.97 21281.47 96.06 o 3 1 0 20180.68 20684.79 68.98 o 5 1 0 987.17 866.43 28.22 o 7 1 0 2920.15 2500.80 26.77 o 9 1 0 3200.67 3094.17 39.46 o 11 1 0 1859.61 1920.37 34.23 o 13 1 0 791.84 768.18 30.76 o 15 1 0 231.84 301.04 37.09 o 17 1 0 127.45 116.12 31.90 o 0 2 0 132463.13 117311.15 879.52 o 2 2 0 1128.15 1211.29 21.72 o 4 2 0 1024.16 1242.34 23.40 o 6 2 0 52.86 31.82 16.37 o 8 2 0 2751.76 2655.68 44.36 o 10 2 0 240.61 211.70 29.67 o 12 2 0 757.10 770.76 41.45 o 14 2 0 607.59 637.38 44.82 o 16 2 0 265.03 291.39 46.65 o 1 3 0 9480.28 9735.42 63.33 o 3 3 0 6095.21 5919.69 52.92 o 5 3 0 16592.44 16453.56 94.07 o 7 3 0 6538.45 6608.77 67.91 o 9 3 0 10.65 29.37 25.39 o 11 3 0 629.50 656.04 39.16 o 13 3 0 921.73 861.16 46.65 o 15 3 0 217.89 202.82 43.90 o 0 4 0 334.06 516.70 26.77 o 2 4 0 3033.40 3098.04 46.81 o 4 4 0 443.05 465.91 27.23 o 6 4 0 207.73 199.00 26.31 o 8 4 0 34.52 25.70 26.77 o 10 4 0 964.90 875.08 42.37 o 12 4 0 120.85 179.73 35.49 o 14 4 0 141.21 156.48 42.68 o 1 5 0 32.29 16.21 25.09 o 3 5 0 54.89 73.73 23.86 o 5 5 0 200.17 206.80 30.59 o 7 5 0 34.65 55.07 29.98 o 9 5 0 714.80 691.99 43.59 o 11 5 0 113.85 144.09 37.02 o 13 5 0 259.01 125.43 46.50 o 0 6 0 133.67 120.23 28.60 o 2 6 0 217.45 173.76 32.43 o 4 6 0 20.05 -6.27 29.67 o 6 6 0 43.74 72.66 31.82 o 8 6 0 19.09 -31.82 35.33 o 10 6 0 7.01 16.98 37.78 o 12 6 0 135.05 50.94 46.50 o 1 7 0 54.97 114.72 33.65 o 3 7 0 116.94 113.95 35.49 o 5 7 0 302.30 251.31 39.77 o 7 7 0 239.91 166.73 44.36 o 9 7 0 25.56 16.06 39.77 o 0 8 0 71.18 22.18 38.85 o 2 8 0 82.47 118.24 41.30 o 4 8 0 194.58 230.20 43.44 o 6 8 0 40.93 77.55 42.83 o -17 1 1 2.61 -31.15 31.15 o -15 1 1 4.75 11.52 25.72 o -13 1 1 46.22 63.95 44.82 o -11 1 1 487.55 448.67 24.28 o -9 1 1 3655.94 3793.56 38.23 o -7 1 1 807.48 767.62 17.74 o -5 1 1 5493.83 5868.00 94.07 o -3 1 1 17772.13 18289.93 55.60 o -1 1 1 16884.99 17056.59 67.96 o 1 1 1 9985.95 10227.10 42.15 o 3 1 1 1613.60 1632.84 14.93 o 5 1 1 5830.36 6103.65 64.09 o 7 1 1 5.86 31.72 11.94 o 9 1 1 574.29 573.86 36.71 o 11 1 1 5.84 -10.35 19.46 o 13 1 1 43.29 30.86 22.77 o 15 1 1 4.50 4.86 29.22 o 17 1 1 2.91 60.14 36.63 o -16 2 1 3.42 -26.61 42.52 o -14 2 1 41.75 3.98 36.25 o -12 2 1 34.34 62.25 30.74 o -10 2 1 2869.20 2704.48 52.62 o -8 2 1 26.19 67.61 19.58 o -6 2 1 973.52 1165.09 26.92 o -4 2 1 1225.78 1395.60 24.01 o -2 2 1 538.70 501.55 15.45 o 0 2 1 89196.85 86176.56 1069.19 o 2 2 1 13330.60 14193.73 63.48 o 4 2 1 879.86 749.35 20.96 o 6 2 1 8170.39 8226.78 64.24 o 8 2 1 1162.32 1149.80 33.65 o 10 2 1 3043.59 2789.52 54.91 o 12 2 1 288.62 227.15 34.42 o 14 2 1 144.70 176.67 37.93 o 16 2 1 43.79 41.15 40.38 o -15 3 1 94.60 59.20 41.15 o -13 3 1 302.20 220.11 39.62 o -11 3 1 755.66 723.65 40.38 o -9 3 1 4357.04 4087.69 62.87 o -7 3 1 848.50 683.73 29.52 o -5 3 1 35.74 13.61 19.43 o -3 3 1 8.83 11.78 15.75 o -1 3 1 4415.74 4393.76 43.13 o 1 3 1 3075.37 3249.17 38.39 o 3 3 1 426.87 555.86 21.57 o 5 3 1 1532.02 1517.05 34.26 o 7 3 1 4576.88 4620.60 58.74 o 9 3 1 2195.35 2354.05 50.32 o 11 3 1 259.05 273.80 33.65 o 13 3 1 79.65 137.05 35.33 o 15 3 1 242.26 227.60 45.28 o -14 4 1 111.05 108.30 41.30 o -12 4 1 107.98 127.87 36.25 o -10 4 1 2300.99 2261.81 56.90 o -8 4 1 3249.10 3049.56 55.52 o -6 4 1 1533.02 1602.56 41.61 o -4 4 1 2423.84 2543.87 44.97 o -2 4 1 5650.64 5807.88 59.35 o 0 4 1 11824.70 11807.62 127.95 o 2 4 1 23.96 41.15 22.18 o 4 4 1 5689.08 5329.57 61.03 o 6 4 1 4357.18 4069.80 60.11 o 8 4 1 435.53 396.62 32.27 o 10 4 1 111.89 106.77 33.50 o 12 4 1 172.19 224.24 37.17 o 14 4 1 247.78 221.49 44.05 o -13 5 1 33.97 78.32 40.69 o -11 5 1 2.69 -23.86 33.65 o -9 5 1 213.48 300.87 35.95 o -7 5 1 2864.28 2880.54 59.96 o -5 5 1 2687.14 2606.74 53.84 o -3 5 1 642.46 639.52 32.27 o -1 5 1 2819.30 2953.96 52.16 o 1 5 1 2495.43 2410.18 48.34 o 3 5 1 382.39 432.11 29.67 o 5 5 1 3147.02 3120.38 58.28 o 7 5 1 1703.69 1843.16 52.16 o 9 5 1 9.71 13.92 33.65 o 11 5 1 289.61 373.37 39.31 o 13 5 1 460.56 441.44 48.95 o -12 6 1 63.83 129.25 41.15 o -10 6 1 70.61 48.03 39.77 o -8 6 1 726.56 792.94 46.65 o -6 6 1 525.36 546.07 40.99 o -4 6 1 1195.46 1161.88 45.73 o -2 6 1 246.74 294.45 31.51 o 0 6 1 75.44 57.11 20.57 o 2 6 1 1174.69 1149.03 43.59 o 4 6 1 550.11 529.55 37.48 o 6 6 1 429.46 379.34 38.70 o 8 6 1 608.57 654.21 45.43 o 10 6 1 30.09 75.26 37.93 o 12 6 1 524.88 448.02 52.92 o -9 7 1 7.66 76.33 37.32 o -7 7 1 551.47 606.03 48.18 o -5 7 1 460.43 470.35 44.05 o -3 7 1 210.42 170.86 38.09 o -1 7 1 148.53 172.08 36.25 o 1 7 1 874.47 857.03 45.43 o 3 7 1 564.02 548.97 43.75 o 5 7 1 362.01 339.42 44.82 o 7 7 1 552.06 561.51 50.48 o 9 7 1 3.71 50.48 40.99 o -6 8 1 216.58 274.41 45.89 o -4 8 1 152.79 205.73 43.59 o -2 8 1 122.41 159.23 40.38 o 0 8 1 121.15 163.30 28.82 o 2 8 1 224.80 218.43 42.83 o 4 8 1 1.37 1.22 40.99 o 6 8 1 117.24 138.89 42.68 o -16 0 2 54.74 44.36 40.84 o -14 0 2 1209.35 1223.22 50.17 o -12 0 2 3403.12 3261.56 63.63 o -10 0 2 13644.44 13138.16 102.33 o -8 0 2 258.26 326.57 22.03 o -6 0 2 9915.44 9149.89 58.58 o -4 0 2 2550.05 2381.28 25.24 o -2 0 2 3750.49 3839.90 21.87 o 2 0 2 258.61 279.30 9.48 o 4 0 2 19419.16 18820.30 69.60 o 6 0 2 9448.11 9250.08 61.80 o 8 0 2 26.73 53.99 18.81 o 10 0 2 3256.02 3262.63 54.91 o 12 0 2 64.20 96.67 27.53 o 14 0 2 246.67 218.43 37.17 o 16 0 2 45.28 144.85 39.46 o -17 1 2 71.95 139.09 29.19 o -15 1 2 106.21 107.87 27.25 o -13 1 2 545.88 554.83 28.12 o -11 1 2 3431.48 3390.08 42.56 o -9 1 2 5128.38 5158.38 43.53 o -7 1 2 3482.13 4157.51 50.78 o -5 1 2 3186.81 3030.06 23.47 o -3 1 2 121707.75 110119.13 1238.05 o -1 1 2 38477.15 37916.17 198.86 o 1 1 2 15575.99 15606.54 205.42 o 3 1 2 1552.46 1477.93 19.81 o 5 1 2 7716.34 7879.83 37.75 o 7 1 2 3416.42 3247.11 30.61 o 9 1 2 467.60 440.57 28.99 o 11 1 2 818.98 829.49 25.90 o 13 1 2 1240.49 1248.61 35.26 o 15 1 2 881.21 858.02 37.21 o -16 2 2 123.56 201.91 41.30 o -14 2 2 846.21 791.57 48.64 o -12 2 2 356.16 351.35 33.96 o -10 2 2 2105.87 2234.13 48.34 o -8 2 2 28.45 80.30 19.88 o -6 2 2 1452.49 1341.76 29.06 o -4 2 2 230.46 294.60 15.30 o -2 2 2 1179.35 1299.09 21.11 o 0 2 2 3179.49 3441.35 169.48 o 2 2 2 58033.26 57776.82 661.24 o 4 2 2 23692.07 23353.11 89.79 o 6 2 2 10598.53 11353.27 75.10 o 8 2 2 357.16 281.45 24.78 o 10 2 2 1064.38 1114.31 40.08 o 12 2 2 649.59 611.99 40.38 o 14 2 2 733.08 703.92 47.26 o 16 2 2 142.93 110.44 45.28 o -15 3 2 206.91 216.90 42.52 o -13 3 2 164.50 218.43 38.09 o -11 3 2 521.46 542.39 36.40 o -9 3 2 735.51 733.44 33.80 o -7 3 2 990.47 1039.05 31.20 o -5 3 2 1424.39 1566.77 33.19 o -3 3 2 953.47 964.56 26.31 o -1 3 2 4277.23 4140.31 42.37 o 1 3 2 14750.10 14629.97 76.63 o 3 3 2 63.67 31.36 16.06 o 5 3 2 793.97 788.20 27.53 o 7 3 2 9.10 -4.74 21.57 o 9 3 2 1226.86 1180.39 40.38 o 11 3 2 71.38 141.95 29.67 o 13 3 2 363.53 368.79 42.37 o 15 3 2 178.31 203.28 45.28 o -14 4 2 231.47 362.36 43.75 o -12 4 2 0.82 -17.44 34.42 o -10 4 2 147.85 167.95 33.19 o -8 4 2 2993.07 2897.05 53.99 o -6 4 2 2450.22 2538.67 47.72 o -4 4 2 987.08 988.43 32.27 o -2 4 2 227.52 293.84 22.94 o 0 4 2 830.98 962.34 43.98 o 2 4 2 18703.74 18969.75 106.92 o 4 4 2 211.76 235.56 23.86 o 6 4 2 19.92 -15.30 23.25 o 8 4 2 84.95 73.11 27.53 o 10 4 2 0.87 -24.01 30.90 o 12 4 2 436.13 492.38 42.22 o 14 4 2 137.37 82.14 44.05 o -13 5 2 8.81 69.29 40.23 o -11 5 2 6.43 25.54 33.65 o -9 5 2 282.21 221.64 35.95 o -7 5 2 0.11 18.05 28.30 o -5 5 2 122.24 107.07 27.84 o -3 5 2 61.17 109.37 25.39 o -1 5 2 0.33 -13.77 23.56 o 1 5 2 389.68 412.53 29.98 o 3 5 2 1125.46 1119.05 38.09 o 5 5 2 12.98 26.61 26.92 o 7 5 2 59.81 80.61 30.13 o 9 5 2 1.51 58.74 30.59 o 11 5 2 119.21 22.64 40.53 o 13 5 2 127.06 137.82 46.50 o -12 6 2 30.45 20.04 40.84 o -10 6 2 80.46 100.04 36.71 o -8 6 2 76.21 53.99 35.33 o -6 6 2 73.47 101.26 32.89 o -4 6 2 157.54 187.83 31.82 o -2 6 2 30.12 -2.29 28.30 o 0 6 2 106.06 114.94 30.13 o 2 6 2 404.13 325.35 36.71 o 4 6 2 185.59 177.43 33.80 o 6 6 2 88.52 37.78 33.65 o 8 6 2 7.77 43.44 35.79 o 10 6 2 13.42 14.68 37.17 o 12 6 2 38.64 39.31 44.51 o -9 7 2 35.37 53.23 40.23 o -7 7 2 39.50 55.22 38.39 o -5 7 2 2.38 41.76 34.42 o -3 7 2 15.29 5.51 33.19 o -1 7 2 0.52 33.35 31.97 o 1 7 2 17.43 70.06 33.50 o 3 7 2 4.91 4.59 33.65 o 5 7 2 706.73 748.58 47.42 o 7 7 2 61.21 12.70 42.06 o 9 7 2 2.16 27.53 38.39 o -6 8 2 48.44 38.85 44.66 o -4 8 2 285.00 306.38 45.89 o -2 8 2 210.78 184.01 44.82 o 0 8 2 3.03 20.49 30.44 o 2 8 2 250.86 238.16 44.21 o 4 8 2 86.95 154.03 40.84 o 6 8 2 4.74 -43.75 43.75 o -17 1 3 7.16 -15.28 30.62 o -15 1 3 5.64 41.12 25.41 o -13 1 3 620.45 562.67 29.36 o -11 1 3 1666.26 1680.10 33.31 o -9 1 3 908.71 933.94 26.23 o -7 1 3 342.94 480.41 18.36 o -5 1 3 5081.77 5446.98 30.33 o -3 1 3 8087.36 8410.65 30.38 o -1 1 3 302.22 346.30 4.94 o 1 1 3 1605.09 1693.76 61.72 o 3 1 3 4161.87 4533.04 24.06 o 5 1 3 1823.33 1727.88 27.61 o 7 1 3 279.08 284.74 15.41 o 9 1 3 902.37 828.31 23.31 o 11 1 3 27.76 52.91 18.11 o 13 1 3 35.63 40.01 28.45 o 15 1 3 13.84 -14.82 28.01 o -16 2 3 20.03 96.82 39.31 o -14 2 3 82.55 83.36 35.79 o -12 2 3 462.50 502.47 38.24 o -10 2 3 802.49 771.68 36.25 o -8 2 3 245.35 336.66 24.17 o -6 2 3 2303.88 2041.55 33.04 o -4 2 3 4.94 20.34 12.85 o -2 2 3 2936.41 3028.60 31.05 o 0 2 3 22904.64 24166.45 56.18 o 2 2 3 21954.64 22850.94 81.22 o 4 2 3 3494.48 3529.54 37.93 o 6 2 3 7348.87 7882.31 63.63 o 8 2 3 1306.72 1300.31 35.79 o 10 2 3 1343.07 1380.92 42.37 o 12 2 3 203.23 199.61 34.57 o 14 2 3 96.42 76.02 38.55 o 16 2 3 41.69 32.43 42.83 o -15 3 3 25.54 71.43 37.63 o -13 3 3 262.91 216.44 39.00 o -11 3 3 798.23 833.63 40.08 o -9 3 3 187.01 201.60 27.84 o -7 3 3 946.12 1120.73 31.20 o -5 3 3 10653.71 11233.81 76.17 o -3 3 3 24302.30 25948.38 105.24 o -1 3 3 2310.92 2157.95 32.12 o 1 3 3 15417.85 15475.99 79.84 o 3 3 3 723.00 734.36 23.86 o 5 3 3 6086.75 6210.31 58.74 o 7 3 3 666.59 674.86 28.45 o 9 3 3 2317.50 2365.37 51.70 o 11 3 3 404.66 388.36 35.79 o 13 3 3 265.82 214.76 40.69 o 15 3 3 45.46 61.49 40.53 o -14 4 3 95.35 170.55 41.15 o -12 4 3 268.04 265.08 39.16 o -10 4 3 1931.89 1954.98 52.77 o -8 4 3 1979.64 2090.50 47.72 o -6 4 3 2424.42 2312.44 46.96 o -4 4 3 3304.89 3337.58 50.32 o -2 4 3 456.47 352.42 23.71 o 0 4 3 1470.51 1381.89 23.58 o 2 4 3 2961.51 2882.68 45.58 o 4 4 3 592.51 532.15 28.14 o 6 4 3 209.63 154.49 26.16 o 8 4 3 236.25 265.38 29.52 o 10 4 3 73.79 137.05 30.29 o 12 4 3 649.83 554.78 46.81 o 14 4 3 222.33 185.23 45.58 o -13 5 3 199.18 136.75 43.13 o -11 5 3 616.33 581.25 44.21 o -9 5 3 1079.87 1030.79 46.65 o -7 5 3 896.13 918.83 42.06 o -5 5 3 1560.75 1557.74 44.21 o -3 5 3 1173.18 1220.31 38.85 o -1 5 3 42.28 72.50 24.78 o 1 5 3 3805.29 3562.28 57.51 o 3 5 3 726.03 722.12 33.80 o 5 5 3 2378.67 2301.43 52.01 o 7 5 3 752.60 714.32 40.23 o 9 5 3 431.96 551.73 40.38 o 11 5 3 871.85 862.23 51.55 o 13 5 3 378.71 350.74 49.25 o -12 6 3 2.50 -17.59 40.08 o -10 6 3 197.77 238.46 39.00 o -8 6 3 815.97 836.69 45.28 o -6 6 3 598.40 674.25 41.91 o -4 6 3 1576.36 1622.14 51.70 o -2 6 3 838.15 853.51 39.00 o 0 6 3 446.64 413.05 24.27 o 2 6 3 5675.85 5339.67 81.99 o 4 6 3 385.05 374.45 36.40 o 6 6 3 727.84 754.55 42.98 o 8 6 3 753.87 731.30 47.11 o 10 6 3 27.41 -1.99 40.69 o 12 6 3 668.22 681.44 57.51 o -9 7 3 19.37 -24.78 41.61 o -7 7 3 407.53 333.30 44.21 o -5 7 3 190.18 226.07 39.77 o -3 7 3 328.39 435.32 40.38 o -1 7 3 91.74 103.86 34.11 o 1 7 3 245.22 229.59 38.39 o 3 7 3 85.48 61.95 35.95 o 5 7 3 81.86 157.40 37.32 o 7 7 3 332.95 338.35 45.89 o 9 7 3 4.93 2.29 41.45 o -6 8 3 294.41 320.30 49.10 o -4 8 3 173.49 222.10 44.97 o -2 8 3 198.39 197.62 44.97 o 0 8 3 87.40 113.48 57.51 o 2 8 3 117.91 62.87 43.75 o 4 8 3 8.82 49.41 40.38 o 6 8 3 116.72 65.16 44.36 o -16 0 4 215.18 178.50 44.66 o -14 0 4 365.69 343.09 38.55 o -12 0 4 5642.87 5560.08 78.62 o -10 0 4 2777.01 2692.09 50.02 o -8 0 4 201.93 134.60 19.73 o -6 0 4 1145.58 996.68 23.86 o -4 0 4 6000.06 5833.42 38.70 o -2 0 4 5362.80 6354.40 31.05 o 0 0 4 18366.44 19092.56 102.18 o 2 0 4 14256.99 15241.20 52.47 o 4 0 4 3758.62 3788.81 34.42 o 6 0 4 1680.57 1608.98 29.67 o 8 0 4 3033.24 2907.92 45.73 o 10 0 4 431.41 435.78 30.59 o 12 0 4 332.12 321.67 34.26 o 14 0 4 142.04 201.60 38.24 o 16 0 4 496.91 489.47 50.32 o -17 1 4 194.97 189.77 38.93 o -15 1 4 68.61 92.22 36.79 o -13 1 4 2120.71 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