#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:43:21 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181086 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/66/2216613.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_2216613_Fobs loop_ _publ_author_name 'Zuo, Jian' 'Dou, Jianmin' 'Li, Dacheng' 'Wang, Daqi' 'Sun, Yuying' _publ_section_title ; Dichlorido[1-(2-pyridyl)ethanone oximato][1-(2-pyridyl)ethanone oxime]manganese(III) ; _journal_coeditor_code KP2148 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3183 _journal_page_last m3184 _journal_volume 63 _journal_year 2007 _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 92.604 _cell_angle_gamma 90.000 _cell_length_a 8.9077 _cell_length_b 10.5902 _cell_length_c 18.5546 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file kp2148Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070611e in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 257.69 _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 1049.15 1280.55 36.01 o 4 0 0 910.96 820.89 28.07 o 6 0 0 81.69 108.16 22.56 o 8 0 0 210.13 237.45 36.36 o 10 0 0 959.50 957.88 72.17 o 1 1 0 900.27 1064.84 19.41 o 2 1 0 2574.25 2729.12 45.31 o 3 1 0 32.27 37.05 3.48 o 4 1 0 1639.96 1628.44 30.40 o 5 1 0 312.76 298.39 11.06 o 6 1 0 559.30 500.62 14.23 o 7 1 0 23.91 6.46 10.82 o 8 1 0 708.87 695.30 37.86 o 9 1 0 302.39 338.93 54.08 o 10 1 0 51.33 66.05 22.53 o 0 2 0 3054.14 2850.76 110.70 o 1 2 0 301.31 326.65 8.57 o 2 2 0 402.26 362.46 9.19 o 3 2 0 213.07 200.60 9.24 o 4 2 0 5549.08 5698.63 94.02 o 5 2 0 216.90 175.82 8.03 o 6 2 0 1488.26 1468.22 38.34 o 7 2 0 9.77 -8.89 14.46 o 8 2 0 5.12 -6.13 17.48 o 9 2 0 18.19 6.50 17.27 o 10 2 0 469.11 478.07 39.10 o 1 3 0 11802.95 12241.18 259.93 o 2 3 0 15347.88 15263.02 240.78 o 3 3 0 97.90 88.73 6.08 o 4 3 0 0.69 3.89 3.63 o 5 3 0 30.05 26.61 5.07 o 6 3 0 21.27 12.03 6.41 o 7 3 0 343.95 327.30 30.07 o 8 3 0 1875.91 1978.85 261.65 o 9 3 0 127.84 151.49 26.22 o 10 3 0 24.13 6.17 18.73 o 0 4 0 11436.90 10379.97 388.05 o 1 4 0 551.93 579.62 27.72 o 2 4 0 842.73 908.44 20.13 o 3 4 0 302.88 295.01 10.58 o 4 4 0 2220.19 2339.97 54.00 o 5 4 0 8.14 -1.21 4.38 o 6 4 0 975.07 987.56 44.76 o 7 4 0 2.02 8.52 14.77 o 8 4 0 285.98 296.33 30.78 o 9 4 0 24.79 23.03 22.50 o 10 4 0 91.28 89.71 34.84 o 1 5 0 1405.49 1398.33 51.18 o 2 5 0 9197.90 9521.85 203.00 o 3 5 0 1180.01 1139.71 38.70 o 4 5 0 346.00 322.37 12.27 o 5 5 0 8.59 -0.94 4.90 o 6 5 0 27.09 18.19 7.71 o 7 5 0 11.25 -1.79 9.72 o 8 5 0 658.99 720.79 91.07 o 9 5 0 44.83 36.30 18.57 o 0 6 0 961.09 796.00 50.75 o 1 6 0 310.97 302.76 21.48 o 2 6 0 12.87 20.33 7.47 o 3 6 0 570.66 592.42 22.64 o 4 6 0 1935.50 1927.74 50.18 o 5 6 0 691.23 603.47 23.20 o 6 6 0 327.19 290.37 22.20 o 7 6 0 255.33 316.12 37.42 o 8 6 0 12.45 17.39 16.70 o 9 6 0 67.69 68.79 21.90 o 1 7 0 1.92 -17.99 11.99 o 2 7 0 1107.53 1050.22 33.93 o 3 7 0 48.99 43.06 10.24 o 4 7 0 141.92 157.39 17.66 o 5 7 0 0.11 -1.85 9.62 o 6 7 0 425.23 404.41 31.00 o 7 7 0 54.84 52.74 14.52 o 8 7 0 283.03 306.27 87.39 o 0 8 0 4834.87 4849.33 207.48 o 1 8 0 306.29 307.31 27.45 o 2 8 0 50.76 27.81 10.50 o 3 8 0 2.17 2.28 8.70 o 4 8 0 67.75 70.47 13.80 o 5 8 0 622.39 654.71 48.37 o 6 8 0 71.57 67.01 14.83 o 7 8 0 194.47 175.20 21.19 o 8 8 0 38.26 23.30 19.20 o 1 9 0 501.34 468.86 24.60 o 2 9 0 924.52 922.18 35.03 o 3 9 0 1.44 -13.27 8.85 o 4 9 0 807.06 815.25 32.54 o 5 9 0 342.00 337.33 26.54 o 6 9 0 51.26 50.24 23.38 o 7 9 0 25.31 -0.23 14.17 o 0 10 0 90.83 119.84 36.29 o 1 10 0 238.15 238.40 22.83 o 2 10 0 79.54 105.70 17.08 o 3 10 0 2.96 -14.77 10.82 o 4 10 0 396.85 417.15 24.69 o 5 10 0 37.42 8.28 18.22 o 6 10 0 28.47 18.96 17.81 o 1 11 0 486.47 524.48 47.52 o 2 11 0 560.34 560.00 39.03 o 3 11 0 91.26 90.62 17.51 o 4 11 0 8.90 7.18 18.43 o 5 11 0 0.52 -36.57 24.38 o 0 12 0 107.96 144.59 45.86 o 1 12 0 0.61 -13.40 20.42 o 2 12 0 138.65 169.31 30.74 o 3 12 0 27.54 9.84 18.61 o -9 0 1 54.75 48.40 25.65 o -7 0 1 178.19 156.62 28.49 o -5 0 1 269.64 263.18 14.01 o -3 0 1 5055.91 5538.28 142.91 o 1 0 1 2069.32 2274.27 61.28 o 3 0 1 4404.57 4985.89 130.08 o 5 0 1 46.22 31.43 13.88 o 7 0 1 237.43 264.85 35.27 o 9 0 1 229.74 203.93 39.08 o -10 1 1 135.73 159.62 30.16 o -9 1 1 879.96 905.56 64.88 o -8 1 1 284.21 264.23 27.24 o -7 1 1 0.71 -2.34 7.10 o -6 1 1 416.41 368.55 25.73 o -5 1 1 2891.96 2747.20 48.90 o -4 1 1 491.79 493.17 14.98 o -3 1 1 250.24 304.52 8.06 o -2 1 1 22.99 25.25 2.41 o -1 1 1 3500.37 3160.33 64.93 o 0 1 1 837.16 783.78 18.75 o 1 1 1 10009.54 10535.34 165.46 o 2 1 1 13530.79 14543.04 252.58 o 3 1 1 730.55 638.16 19.34 o 4 1 1 936.30 1027.08 23.65 o 5 1 1 2719.39 2454.07 44.59 o 6 1 1 263.98 245.06 10.18 o 7 1 1 4.89 -2.37 10.62 o 8 1 1 62.36 31.55 15.81 o 9 1 1 354.64 390.80 35.94 o 10 1 1 52.58 28.87 20.44 o -10 2 1 13.13 42.62 20.58 o -9 2 1 33.70 2.67 15.42 o -8 2 1 13.86 -3.26 12.08 o -7 2 1 735.22 746.58 71.82 o -6 2 1 2326.90 2335.33 94.58 o -5 2 1 48.48 34.63 4.81 o -4 2 1 1525.12 1500.22 41.66 o -3 2 1 537.28 521.29 12.30 o -2 2 1 983.11 915.24 17.85 o -1 2 1 4446.44 4549.53 73.46 o 0 2 1 687.95 683.65 22.92 o 1 2 1 186.21 226.52 7.90 o 2 2 1 191.73 159.95 5.86 o 3 2 1 9832.32 9769.57 155.65 o 4 2 1 198.94 212.71 11.01 o 5 2 1 217.20 194.75 8.53 o 6 2 1 731.18 707.68 18.16 o 7 2 1 0.82 -9.61 6.83 o 8 2 1 104.85 113.54 20.82 o 9 2 1 607.25 633.23 78.59 o 10 2 1 38.24 37.34 19.91 o -10 3 1 2.04 -12.50 16.72 o -9 3 1 1866.82 1866.71 215.47 o -8 3 1 170.63 168.25 42.86 o -7 3 1 95.15 79.47 36.72 o -6 3 1 13.33 8.06 6.26 o -5 3 1 334.81 313.72 11.48 o -4 3 1 14.02 16.94 4.31 o -3 3 1 1628.11 1619.19 30.63 o -2 3 1 4336.63 4484.51 74.20 o -1 3 1 559.31 501.08 36.63 o 0 3 1 37.31 41.39 8.77 o 1 3 1 9494.95 9315.55 222.16 o 2 3 1 764.90 721.02 16.19 o 3 3 1 329.22 350.12 10.65 o 4 3 1 56.42 55.62 5.76 o 5 3 1 578.68 583.12 24.29 o 6 3 1 569.56 528.89 15.79 o 7 3 1 36.94 30.39 9.84 o 8 3 1 6.14 14.56 14.92 o 9 3 1 27.74 33.99 18.79 o 10 3 1 34.84 35.75 20.37 o -10 4 1 0.13 -13.56 17.17 o -9 4 1 206.89 237.59 30.44 o -8 4 1 5.34 10.83 15.48 o -7 4 1 2094.96 2162.15 221.09 o -6 4 1 125.52 107.22 11.43 o -5 4 1 48.52 45.91 8.04 o -4 4 1 259.18 263.68 12.12 o -3 4 1 167.88 188.70 8.48 o -2 4 1 133.64 177.87 8.64 o -1 4 1 3322.41 3219.64 115.23 o 0 4 1 2245.75 2238.47 68.23 o 1 4 1 4465.35 4347.24 95.78 o 2 4 1 5145.97 5555.71 104.28 o 3 4 1 11065.27 11226.93 266.93 o 4 4 1 8.87 8.13 4.45 o 5 4 1 12.04 4.69 4.94 o 6 4 1 36.70 23.82 9.29 o 7 4 1 152.47 139.50 15.91 o 8 4 1 17.84 7.96 14.80 o 9 4 1 312.18 329.54 46.01 o 10 4 1 20.55 13.61 18.81 o -9 5 1 355.28 392.83 41.23 o -8 5 1 331.05 409.54 39.17 o -7 5 1 153.45 170.97 27.86 o -6 5 1 3.11 -6.53 6.58 o -5 5 1 39.46 24.99 6.27 o -4 5 1 767.15 785.47 23.74 o -3 5 1 4962.81 4845.96 95.53 o -2 5 1 193.67 214.46 10.96 o -1 5 1 853.05 933.36 40.71 o 0 5 1 1173.79 1219.20 44.61 o 1 5 1 3971.26 3645.13 83.75 o 2 5 1 2011.03 1904.44 48.37 o 3 5 1 468.49 526.36 17.71 o 4 5 1 461.57 443.83 16.13 o 5 5 1 346.94 315.59 12.46 o 6 5 1 180.42 191.87 16.78 o 7 5 1 740.30 763.58 33.41 o 8 5 1 45.59 49.95 18.86 o 9 5 1 42.16 36.34 19.83 o -9 6 1 2.83 4.22 17.13 o -8 6 1 26.20 9.96 16.47 o -7 6 1 1234.57 1268.40 109.14 o -6 6 1 165.03 159.46 14.18 o -5 6 1 418.45 399.88 17.44 o -4 6 1 124.75 124.10 15.82 o -3 6 1 0.75 -8.15 5.43 o -2 6 1 72.55 41.46 11.46 o -1 6 1 2473.26 2438.66 200.13 o 0 6 1 31.33 45.88 13.32 o 1 6 1 1803.02 1876.10 49.42 o 2 6 1 1017.42 1232.73 35.94 o 3 6 1 2946.10 2978.81 74.37 o 4 6 1 68.44 72.03 9.80 o 5 6 1 326.49 310.67 13.75 o 6 6 1 57.84 55.33 12.55 o 7 6 1 13.13 -2.38 12.68 o 8 6 1 50.80 52.10 23.05 o 9 6 1 108.69 160.69 53.48 o -8 7 1 75.21 64.12 30.07 o -7 7 1 556.45 503.15 30.72 o -6 7 1 165.40 167.60 15.56 o -5 7 1 748.01 729.01 28.72 o -4 7 1 27.60 19.13 7.95 o -3 7 1 1026.93 1048.29 33.88 o -2 7 1 60.53 53.99 11.42 o -1 7 1 44.42 46.71 19.66 o 0 7 1 63.54 61.55 18.78 o 1 7 1 3758.67 3778.47 90.77 o 2 7 1 1435.90 1446.82 42.32 o 3 7 1 518.46 518.40 22.41 o 4 7 1 284.86 310.70 17.76 o 5 7 1 629.66 572.91 25.81 o 6 7 1 142.29 143.67 17.93 o 7 7 1 334.98 346.28 23.85 o 8 7 1 0.35 -14.48 16.29 o -8 8 1 6.11 12.56 18.56 o -7 8 1 200.07 229.71 22.32 o -6 8 1 16.79 -4.99 11.19 o -5 8 1 34.52 34.56 15.88 o -4 8 1 45.46 34.24 14.37 o -3 8 1 100.94 107.46 14.58 o -2 8 1 0.63 -6.93 8.21 o -1 8 1 2595.08 2712.72 210.51 o 0 8 1 571.66 500.74 32.13 o 1 8 1 5.57 1.67 8.85 o 2 8 1 43.45 38.15 10.58 o 3 8 1 141.60 122.81 25.14 o 4 8 1 53.57 48.54 13.15 o 5 8 1 926.13 984.07 35.42 o 6 8 1 13.99 -14.85 11.64 o 7 8 1 13.24 -6.17 12.07 o 8 8 1 10.00 -7.01 18.73 o -7 9 1 175.95 175.53 21.01 o -6 9 1 153.96 104.39 22.32 o -5 9 1 777.56 708.84 38.27 o -4 9 1 195.90 204.21 30.38 o -3 9 1 70.06 53.27 13.64 o -2 9 1 516.15 546.80 26.63 o -1 9 1 764.97 751.22 64.70 o 0 9 1 492.72 424.14 32.21 o 1 9 1 2283.63 2237.44 63.05 o 2 9 1 321.11 354.97 24.83 o 3 9 1 490.49 459.70 23.88 o 4 9 1 43.69 50.76 13.87 o 5 9 1 204.29 271.72 27.30 o 6 9 1 12.12 -0.87 15.76 o 7 9 1 19.02 -4.63 13.84 o -6 10 1 184.51 203.04 37.05 o -5 10 1 195.60 226.71 28.06 o -4 10 1 32.39 29.62 13.64 o -3 10 1 64.29 61.15 16.37 o -2 10 1 73.52 98.85 17.34 o -1 10 1 1722.52 1723.32 55.29 o 0 10 1 60.00 74.36 22.97 o 1 10 1 82.10 71.42 23.56 o 2 10 1 39.06 26.57 18.16 o 3 10 1 673.14 604.38 28.63 o 4 10 1 62.54 78.11 16.56 o 5 10 1 281.14 284.68 30.78 o 6 10 1 51.96 61.32 56.17 o -5 11 1 36.34 39.48 20.20 o -4 11 1 1.09 -5.35 14.56 o -3 11 1 369.70 397.81 25.76 o -2 11 1 413.43 426.68 27.50 o -1 11 1 68.27 19.40 15.27 o 0 11 1 7.64 -5.82 18.99 o 1 11 1 649.86 723.90 45.37 o 2 11 1 18.35 10.68 19.48 o 3 11 1 85.96 118.88 26.32 o 4 11 1 10.81 2.54 18.65 o 5 11 1 178.85 157.89 40.29 o -3 12 1 103.18 122.76 27.65 o -2 12 1 18.47 32.42 22.15 o -1 12 1 116.34 138.04 29.46 o 0 12 1 60.09 59.82 25.59 o 1 12 1 128.61 163.86 72.87 o 2 12 1 4.52 18.19 24.65 o 3 12 1 125.02 156.28 36.30 o -10 0 2 8.71 -10.59 22.93 o -8 0 2 543.91 582.57 47.91 o -6 0 2 4099.97 4347.44 173.73 o -4 0 2 197.12 173.96 15.30 o -2 0 2 294.91 380.94 20.87 o 0 0 2 725.94 818.87 33.39 o 2 0 2 66404.73 57882.16 2904.91 o 4 0 2 12243.17 12553.80 318.59 o 6 0 2 2701.91 2602.07 77.90 o 8 0 2 135.37 81.85 26.43 o 10 0 2 24.62 59.29 29.04 o -10 1 2 630.82 697.91 42.30 o -9 1 2 23.45 20.43 16.00 o -8 1 2 810.96 807.97 68.54 o -7 1 2 312.13 302.19 19.17 o -6 1 2 4146.60 4041.35 216.10 o -5 1 2 193.50 167.84 7.14 o -4 1 2 77.33 72.08 4.57 o -3 1 2 2067.46 2016.71 35.28 o -2 1 2 7842.18 8030.38 219.47 o -1 1 2 65.73 101.49 6.37 o 1 1 2 6.97 50.62 16.99 o 2 1 2 8137.90 8626.34 136.85 o 3 1 2 11514.85 12245.74 193.76 o 4 1 2 3452.96 3277.02 56.28 o 5 1 2 652.18 631.52 15.85 o 6 1 2 114.43 135.07 9.74 o 7 1 2 194.33 184.11 18.14 o 8 1 2 204.19 170.22 23.16 o 9 1 2 2.21 -16.54 15.00 o 10 1 2 147.89 133.32 27.83 o -10 2 2 54.92 45.10 21.09 o -9 2 2 0.57 10.22 16.37 o -8 2 2 888.52 862.55 42.15 o -7 2 2 545.72 500.05 23.78 o -6 2 2 154.50 170.24 18.05 o -5 2 2 140.71 110.04 6.55 o -4 2 2 2244.69 2203.49 39.75 o -3 2 2 1339.85 1378.39 35.41 o -2 2 2 2905.98 2798.60 68.27 o -1 2 2 2099.32 2084.87 39.95 o 0 2 2 17254.59 16295.89 528.32 o 1 2 2 364.12 339.62 9.82 o 2 2 2 33.24 28.98 4.13 o 3 2 2 273.88 303.82 9.30 o 4 2 2 5116.10 5210.88 86.90 o 5 2 2 1745.81 1727.58 33.80 o 6 2 2 517.02 497.11 18.07 o 7 2 2 469.23 416.95 40.54 o 8 2 2 488.42 421.65 30.26 o 9 2 2 90.77 99.68 21.94 o 10 2 2 80.31 46.17 21.47 o -10 3 2 343.34 408.17 35.48 o -9 3 2 0.99 1.25 16.07 o -8 3 2 740.69 759.39 59.28 o -7 3 2 0.03 -0.36 8.55 o -6 3 2 2560.41 2443.04 74.70 o -5 3 2 20.29 7.63 4.32 o -4 3 2 4385.40 4445.30 86.58 o -3 3 2 35.31 63.21 19.06 o -2 3 2 10.69 7.50 3.19 o -1 3 2 1650.90 1618.00 69.56 o 0 3 2 784.77 701.36 20.76 o 1 3 2 65.32 72.75 6.15 o 2 3 2 3958.26 3877.03 74.14 o 3 3 2 197.05 181.84 7.90 o 4 3 2 3233.50 3212.43 56.81 o 5 3 2 952.45 921.22 28.42 o 6 3 2 1238.49 1282.64 47.88 o 7 3 2 0.54 -11.60 7.73 o 8 3 2 684.39 655.95 38.39 o 9 3 2 38.06 22.04 18.03 o 10 3 2 46.63 17.90 19.07 o -10 4 2 92.18 92.54 23.74 o -9 4 2 36.79 35.22 18.42 o -8 4 2 1414.22 1512.64 244.14 o -7 4 2 4.29 7.22 9.77 o -6 4 2 12.92 10.52 6.78 o -5 4 2 1.29 -1.04 4.39 o -4 4 2 105.46 97.10 8.80 o -3 4 2 268.09 278.35 9.93 o -2 4 2 2323.05 2572.53 49.87 o -1 4 2 3086.13 3255.95 203.12 o 0 4 2 4239.81 3830.03 108.71 o 1 4 2 24.75 30.73 5.76 o 2 4 2 22326.27 22458.04 398.32 o 3 4 2 4.49 -3.22 4.85 o 4 4 2 6.35 3.14 4.38 o 5 4 2 615.83 592.10 22.09 o 6 4 2 38.22 33.51 7.85 o 7 4 2 396.39 398.51 21.23 o 8 4 2 868.02 920.39 73.65 o 9 4 2 3.01 -13.26 14.67 o -9 5 2 113.97 153.93 28.80 o -8 5 2 43.07 28.11 22.72 o -7 5 2 107.65 142.14 25.05 o -6 5 2 734.32 678.88 27.16 o -5 5 2 232.56 200.08 13.32 o -4 5 2 1993.57 1936.78 56.55 o -3 5 2 232.20 234.84 10.97 o -2 5 2 269.95 236.01 12.17 o -1 5 2 578.95 622.69 64.80 o 0 5 2 3253.52 3355.90 320.88 o 1 5 2 109.40 149.37 11.03 o 2 5 2 1600.51 1511.54 40.30 o 3 5 2 841.59 852.70 26.54 o 4 5 2 3766.13 3877.94 98.90 o 5 5 2 9.45 2.86 5.27 o 6 5 2 842.92 850.76 38.27 o 7 5 2 49.55 47.87 12.54 o 8 5 2 94.69 49.27 23.41 o 9 5 2 0.00 -18.77 15.03 o -9 6 2 29.88 29.14 22.38 o -8 6 2 897.45 934.91 110.61 o -7 6 2 175.39 213.28 25.52 o -6 6 2 170.77 164.68 14.47 o -5 6 2 3.48 -5.82 6.65 o -4 6 2 518.98 470.29 20.17 o -3 6 2 1067.16 1022.75 24.68 o -2 6 2 439.84 373.70 20.01 o -1 6 2 540.37 566.43 56.03 o 0 6 2 2461.38 2612.50 205.88 o 1 6 2 46.33 13.45 7.01 o 2 6 2 344.60 294.69 15.32 o 3 6 2 624.30 672.92 24.78 o 4 6 2 823.69 754.31 23.96 o 5 6 2 47.52 39.86 9.08 o 6 6 2 1287.64 1223.56 66.04 o 7 6 2 4.00 -2.05 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