#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/51/2015197.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_2015197_Fobs loop_ _publ_author_name 'You, Zhong-Lu' _publ_section_title ; Di-\m-acetato-bis{[2,4-dichloro-6-(2-pyridylmethyliminomethyl)phenolato]zinc(II)} and di-\m-thiocyanato-bis{[2,4-dichloro-6-(2-pyridylmethyliminomethyl)phenolato]copper(II)} ; _journal_coeditor_code SK1871 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m466 _journal_page_last m468 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.305 _cell_angle_gamma 90.000 _cell_length_a 8.7179 _cell_length_b 13.3873 _cell_length_c 13.5645 _exptl_crystal_F_000 804.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file sk1871IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 258.65 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 6543.82 7005.54 196.60 o 2 0 0 242.50 217.87 14.16 o 3 0 0 2557.09 2527.34 80.28 o 4 0 0 18899.29 18396.81 644.59 o 5 0 0 1447.37 1364.08 64.58 o 6 0 0 1805.37 1820.23 70.73 o 7 0 0 4320.05 3976.13 134.45 o 8 0 0 195.33 186.08 34.78 o 9 0 0 2.84 -1.64 35.07 o 10 0 0 207.29 148.69 58.45 o 1 1 0 152.34 169.06 5.72 o 2 1 0 219.61 210.60 14.09 o 3 1 0 765.97 758.05 22.21 o 4 1 0 455.70 457.31 18.49 o 5 1 0 3.24 17.97 7.86 o 6 1 0 381.98 410.34 22.01 o 7 1 0 104.03 117.89 14.98 o 8 1 0 136.29 122.21 21.19 o 9 1 0 150.56 190.10 60.66 o 10 1 0 32.65 69.20 51.11 o 11 1 0 16.78 17.46 25.22 o 0 2 0 28047.29 29272.67 811.26 o 1 2 0 688.66 649.17 18.30 o 2 2 0 337.35 347.64 14.15 o 3 2 0 17.68 32.05 5.82 o 4 2 0 2971.50 2935.26 67.34 o 5 2 0 6716.98 6437.75 150.31 o 6 2 0 2432.39 2311.53 64.53 o 7 2 0 3.09 -2.68 15.40 o 8 2 0 0.88 6.67 12.92 o 9 2 0 801.16 929.52 83.36 o 10 2 0 318.62 332.98 110.27 o 1 3 0 619.49 627.68 20.94 o 2 3 0 2595.51 2790.86 77.68 o 3 3 0 1112.17 1066.74 28.15 o 4 3 0 29.15 4.45 6.72 o 5 3 0 1053.09 1040.51 31.86 o 6 3 0 105.18 73.76 16.23 o 7 3 0 963.87 1027.55 60.05 o 8 3 0 124.80 91.83 27.21 o 9 3 0 463.67 465.05 56.89 o 10 3 0 23.78 21.90 49.47 o 0 4 0 2444.63 2903.23 90.60 o 1 4 0 1102.09 1002.44 26.53 o 2 4 0 554.15 590.89 24.68 o 3 4 0 305.43 340.07 13.81 o 4 4 0 365.01 390.37 16.30 o 5 4 0 4780.44 4415.75 110.45 o 6 4 0 473.78 476.20 34.51 o 7 4 0 514.57 545.48 39.90 o 8 4 0 110.29 120.61 23.26 o 9 4 0 444.11 448.99 41.28 o 10 4 0 227.13 268.53 34.21 o 1 5 0 1492.94 1512.57 38.17 o 2 5 0 3199.39 3098.85 68.97 o 3 5 0 3530.93 3720.57 91.69 o 4 5 0 46.03 36.93 8.92 o 5 5 0 4.99 17.88 12.85 o 6 5 0 462.15 452.84 37.22 o 7 5 0 565.85 539.80 40.63 o 8 5 0 880.54 846.67 67.03 o 9 5 0 46.36 47.14 19.67 o 10 5 0 6.76 16.25 20.18 o 0 6 0 2064.95 1818.52 65.01 o 1 6 0 47.33 52.97 8.57 o 2 6 0 0.73 4.88 5.57 o 3 6 0 0.33 5.95 7.73 o 4 6 0 553.11 537.02 34.06 o 5 6 0 123.93 143.19 21.40 o 6 6 0 197.66 237.41 27.45 o 7 6 0 22.98 12.05 15.19 o 8 6 0 74.85 75.48 21.31 o 9 6 0 0.61 -0.95 17.60 o 10 6 0 197.58 195.19 33.42 o 1 7 0 2878.52 2769.43 66.36 o 2 7 0 8665.37 8410.54 176.45 o 3 7 0 4227.83 4033.44 101.79 o 4 7 0 41.83 54.08 18.93 o 5 7 0 183.15 175.08 29.32 o 6 7 0 602.97 611.93 60.20 o 7 7 0 169.42 141.40 24.98 o 8 7 0 115.54 96.10 23.74 o 9 7 0 3.03 -0.64 17.39 o 10 7 0 0.01 14.63 21.83 o 0 8 0 356.21 332.41 28.23 o 1 8 0 400.24 432.32 22.06 o 2 8 0 354.42 347.46 24.45 o 3 8 0 94.78 85.71 26.43 o 4 8 0 452.33 496.53 50.20 o 5 8 0 129.49 179.64 25.26 o 6 8 0 638.02 635.03 45.69 o 7 8 0 18.56 23.91 17.50 o 8 8 0 4.36 15.17 19.20 o 9 8 0 0.12 -13.50 19.40 o 1 9 0 2752.35 2730.31 73.80 o 2 9 0 891.39 843.36 36.82 o 3 9 0 4914.69 4618.75 137.90 o 4 9 0 650.09 603.54 42.59 o 5 9 0 156.76 144.88 25.50 o 6 9 0 252.17 285.52 48.13 o 7 9 0 1564.76 1480.82 87.15 o 8 9 0 56.15 52.30 22.91 o 9 9 0 31.56 37.11 24.60 o 0 10 0 628.60 667.92 44.48 o 1 10 0 451.83 471.75 31.19 o 2 10 0 5.78 -7.96 13.54 o 3 10 0 399.50 367.01 52.41 o 4 10 0 88.12 118.17 24.03 o 5 10 0 2.54 -1.22 16.16 o 6 10 0 198.03 198.09 29.52 o 7 10 0 73.66 59.72 22.35 o 8 10 0 4.47 22.57 22.04 o 9 10 0 6.07 31.97 32.38 o 1 11 0 957.86 981.30 65.43 o 2 11 0 3271.56 3315.40 109.51 o 3 11 0 864.86 939.94 54.70 o 4 11 0 424.86 387.02 38.47 o 5 11 0 27.11 34.42 19.22 o 6 11 0 175.08 135.23 31.42 o 7 11 0 150.32 189.26 31.75 o 8 11 0 64.85 63.55 26.84 o 0 12 0 461.84 548.86 59.93 o 1 12 0 8.59 -3.21 14.50 o 2 12 0 22.17 20.07 20.41 o 3 12 0 16.49 12.81 18.60 o 4 12 0 80.69 80.22 23.36 o 5 12 0 17.10 -5.75 18.80 o 6 12 0 39.02 28.25 21.53 o 7 12 0 1.09 17.24 20.54 o 1 13 0 3.92 -27.20 18.13 o 2 13 0 513.69 562.89 46.48 o 3 13 0 24.44 14.72 18.17 o 4 13 0 214.33 214.64 32.72 o 5 13 0 19.26 29.78 21.69 o 6 13 0 52.75 45.48 23.89 o 7 13 0 24.39 13.16 23.57 o 0 14 0 93.41 58.66 41.13 o 1 14 0 351.88 301.42 63.23 o 2 14 0 2.57 19.30 18.75 o 3 14 0 149.92 141.78 27.40 o 4 14 0 154.17 177.31 32.15 o 5 14 0 108.52 163.53 33.00 o 6 14 0 25.77 14.61 23.60 o 1 15 0 0.40 1.29 19.76 o 2 15 0 36.70 -20.69 38.49 o 3 15 0 107.43 126.74 37.11 o 4 15 0 18.99 21.96 23.51 o 5 15 0 33.00 49.86 24.77 o 0 16 0 9.00 61.87 39.56 o 1 16 0 116.75 117.74 37.00 o 2 16 0 13.44 68.30 33.26 o 3 16 0 7.33 -4.40 22.37 o 4 16 0 51.86 48.42 29.00 o 1 17 0 190.86 133.28 44.22 o 2 17 0 33.73 -2.99 42.70 o -11 1 1 52.10 88.09 38.88 o -10 1 1 93.51 89.02 29.56 o -9 1 1 51.63 47.12 28.92 o -8 1 1 316.19 407.30 48.10 o -7 1 1 1332.29 1342.64 42.22 o -6 1 1 3370.10 3195.75 76.91 o -5 1 1 53.63 48.99 8.89 o -4 1 1 2424.15 2353.01 55.35 o -3 1 1 4153.48 4110.84 87.41 o -2 1 1 24777.94 25495.63 501.81 o -1 1 1 12104.09 13237.31 287.68 o 0 1 1 162.44 181.06 6.07 o 1 1 1 667.17 698.98 17.21 o 2 1 1 8230.99 8247.26 166.47 o 3 1 1 1225.25 1064.57 28.70 o 4 1 1 3286.43 3070.06 69.86 o 5 1 1 128.81 147.89 14.23 o 6 1 1 228.79 247.37 18.43 o 7 1 1 511.57 462.93 25.81 o 8 1 1 858.75 987.32 51.28 o 9 1 1 70.06 64.01 42.13 o 10 1 1 22.47 22.97 21.22 o -11 2 1 119.65 134.30 40.52 o -10 2 1 0.22 23.01 23.67 o -9 2 1 44.62 23.71 17.76 o -8 2 1 30.38 21.10 14.35 o -7 2 1 66.35 75.11 20.94 o -6 2 1 473.54 474.13 48.00 o -5 2 1 87.31 107.16 11.86 o -4 2 1 70.19 60.81 7.98 o -3 2 1 6443.25 6468.60 133.54 o -2 2 1 10887.99 11526.61 229.92 o -1 2 1 1941.39 1993.66 47.63 o 0 2 1 9242.53 9711.30 193.53 o 1 2 1 12887.62 14110.92 307.39 o 2 2 1 2891.80 3037.92 65.41 o 3 2 1 238.99 255.59 12.78 o 4 2 1 1301.31 1435.78 41.66 o 5 2 1 5162.56 5005.69 120.83 o 6 2 1 350.72 372.15 23.18 o 7 2 1 459.04 438.83 33.72 o 8 2 1 245.81 226.67 26.24 o 9 2 1 140.60 162.01 26.15 o 10 2 1 2.25 35.85 22.63 o -10 3 1 46.83 33.08 26.48 o -9 3 1 0.31 23.83 16.46 o -8 3 1 40.83 38.63 15.61 o -7 3 1 3066.10 3223.65 109.96 o -6 3 1 1160.33 1158.12 53.31 o -5 3 1 979.03 890.73 28.39 o -4 3 1 779.72 787.50 23.71 o -3 3 1 14477.09 14609.37 322.89 o -2 3 1 140.69 107.92 11.88 o -1 3 1 11169.72 11635.41 232.20 o 0 3 1 714.23 779.93 21.48 o 1 3 1 1637.90 1716.03 40.01 o 2 3 1 220.15 260.03 21.71 o 3 3 1 12710.28 13390.81 296.28 o 4 3 1 329.73 299.60 15.90 o 5 3 1 1606.78 1577.18 43.64 o 6 3 1 1.01 -7.34 8.80 o 7 3 1 1546.57 1563.32 65.44 o 8 3 1 924.41 909.51 59.20 o 9 3 1 1130.18 1130.05 61.59 o 10 3 1 7.84 45.60 29.71 o -10 4 1 20.22 28.30 29.11 o -9 4 1 250.15 281.52 34.24 o -8 4 1 285.81 252.76 29.66 o -7 4 1 3.04 -12.27 11.81 o -6 4 1 361.33 375.60 34.09 o -5 4 1 698.49 619.49 35.28 o -4 4 1 4811.86 4997.12 119.36 o -3 4 1 1742.75 1576.85 42.91 o -2 4 1 512.30 536.52 19.29 o -1 4 1 652.99 709.70 20.72 o 0 4 1 142.88 184.54 11.18 o 1 4 1 15.18 39.74 7.53 o 2 4 1 358.05 349.48 16.32 o 3 4 1 117.38 149.67 10.82 o 4 4 1 54.30 48.30 8.40 o 5 4 1 1120.77 1065.24 39.46 o 6 4 1 2993.81 2998.84 96.67 o 7 4 1 863.48 791.25 59.56 o 8 4 1 18.80 42.30 17.31 o 9 4 1 189.08 179.02 28.42 o 10 4 1 151.57 143.78 28.78 o -10 5 1 8.90 -6.65 18.60 o -9 5 1 135.82 148.22 27.64 o -8 5 1 337.95 419.38 41.54 o -7 5 1 10.67 15.58 15.50 o -6 5 1 41.11 25.29 14.80 o -5 5 1 274.37 230.47 24.20 o -4 5 1 1152.50 1176.15 46.01 o -3 5 1 92.49 89.80 14.28 o -2 5 1 22.34 19.24 6.90 o -1 5 1 3820.13 3611.02 79.12 o 0 5 1 4718.85 4795.15 102.81 o 1 5 1 200.64 203.38 12.88 o 2 5 1 3464.37 3493.59 77.75 o 3 5 1 18158.24 19021.13 381.48 o 4 5 1 4186.64 3996.75 100.87 o 5 5 1 111.17 113.58 18.73 o 6 5 1 499.91 536.91 37.75 o 7 5 1 1225.23 1274.70 59.65 o 8 5 1 304.36 398.00 47.50 o 9 5 1 99.30 99.97 23.87 o 10 5 1 42.93 73.22 25.33 o -10 6 1 294.38 341.37 41.76 o -9 6 1 75.84 100.80 25.52 o -8 6 1 345.60 335.08 44.00 o -7 6 1 22.46 27.47 17.19 o -6 6 1 627.74 644.18 43.74 o -5 6 1 236.24 267.55 29.20 o -4 6 1 2104.13 2042.40 75.77 o -3 6 1 130.38 131.13 13.95 o -2 6 1 0.11 -3.27 5.06 o -1 6 1 653.15 682.40 27.01 o 0 6 1 5787.23 5698.25 121.94 o 1 6 1 2798.35 2696.86 63.63 o 2 6 1 4012.11 4143.96 92.19 o 3 6 1 98.28 112.81 10.97 o 4 6 1 1099.44 1000.98 50.86 o 5 6 1 780.05 657.90 47.43 o 6 6 1 1623.18 1597.43 64.57 o 7 6 1 129.72 120.04 22.58 o 8 6 1 62.11 44.84 18.87 o 9 6 1 1.43 -15.06 18.31 o 10 6 1 31.48 10.32 24.04 o -10 7 1 7.55 9.09 28.03 o -9 7 1 4.13 9.63 18.08 o -8 7 1 441.18 412.97 40.34 o -7 7 1 148.51 185.02 27.29 o -6 7 1 1059.40 1038.54 55.37 o -5 7 1 0.24 -2.20 12.93 o -4 7 1 70.80 50.96 16.08 o -3 7 1 27.91 26.45 12.86 o -2 7 1 2716.42 2659.74 63.46 o -1 7 1 311.67 307.12 17.25 o 0 7 1 0.64 5.36 7.68 o 1 7 1 582.28 629.22 24.56 o 2 7 1 397.84 413.19 19.93 o 3 7 1 235.38 285.00 21.01 o 4 7 1 1722.45 1707.63 65.22 o 5 7 1 66.27 54.61 16.93 o 6 7 1 175.21 182.90 26.08 o 7 7 1 16.20 39.65 17.95 o 8 7 1 166.53 191.61 59.11 o 9 7 1 36.24 54.47 23.22 o -9 8 1 337.93 419.75 47.07 o -8 8 1 391.63 340.97 38.76 o -7 8 1 14.64 21.97 17.33 o -6 8 1 312.37 331.42 33.51 o -5 8 1 2356.23 2135.34 86.47 o -4 8 1 1465.53 1434.39 58.57 o -3 8 1 1986.30 1858.18 134.89 o -2 8 1 155.94 148.49 16.74 o -1 8 1 5919.40 6015.88 131.90 o 0 8 1 151.35 164.60 15.69 o 1 8 1 5364.92 5446.38 130.83 o 2 8 1 588.56 586.96 25.64 o 3 8 1 23.57 23.49 15.08 o 4 8 1 67.75 72.34 18.89 o 5 8 1 488.14 473.33 59.81 o 6 8 1 6.13 -9.90 14.25 o 7 8 1 580.45 575.72 46.47 o 8 8 1 0.15 -20.01 19.89 o 9 8 1 24.52 60.78 27.16 o -9 9 1 3.16 -9.92 20.20 o -8 9 1 1.75 -5.83 17.72 o -7 9 1 101.33 72.83 22.70 o -6 9 1 206.80 187.81 30.71 o -5 9 1 14.89 8.48 15.24 o -4 9 1 12.67 -1.61 14.86 o -3 9 1 1350.22 1336.33 56.77 o -2 9 1 520.59 578.61 38.22 o -1 9 1 29.62 32.09 11.19 o 0 9 1 103.17 141.75 23.48 o 1 9 1 217.01 237.00 20.34 o 2 9 1 13.68 -5.00 11.41 o 3 9 1 46.96 26.78 16.87 o 4 9 1 51.04 38.15 17.58 o 5 9 1 0.19 -19.06 19.15 o 6 9 1 21.81 10.52 16.15 o 7 9 1 20.99 18.09 18.91 o 8 9 1 0.23 -13.31 18.22 o 9 9 1 0.46 5.57 22.64 o -9 10 1 62.93 23.64 29.23 o -8 10 1 190.23 200.57 35.19 o -7 10 1 0.81 -13.78 18.98 o -6 10 1 206.76 246.16 34.75 o -5 10 1 2405.52 2401.63 89.79 o -4 10 1 513.07 504.09 54.65 o -3 10 1 2343.77 2133.04 79.10 o -2 10 1 3.91 21.11 15.86 o -1 10 1 2359.17 2521.11 75.01 o 0 10 1 115.83 122.17 16.07 o 1 10 1 2161.41 2084.18 70.81 o 2 10 1 418.41 432.80 35.31 o 3 10 1 65.87 89.34 21.70 o 4 10 1 1.42 -3.12 14.87 o 5 10 1 329.55 370.76 41.53 o 6 10 1 105.10 92.69 23.30 o 7 10 1 400.29 390.10 48.34 o 8 10 1 0.10 5.54 21.42 o -8 11 1 63.56 56.36 26.65 o -7 11 1 1.68 -4.75 25.08 o -6 11 1 492.46 463.10 63.42 o -5 11 1 167.86 136.14 26.70 o -4 11 1 310.21 406.46 48.59 o -3 11 1 119.75 147.70 25.40 o -2 11 1 1154.51 1105.49 57.19 o -1 11 1 100.05 99.16 20.62 o 0 11 1 1.75 -2.07 11.72 o 1 11 1 8.36 13.52 14.83 o 2 11 1 185.77 196.61 27.24 o 3 11 1 337.26 309.12 33.91 o 4 11 1 469.56 548.29 44.59 o 5 11 1 28.97 15.62 19.91 o 6 11 1 10.63 6.71 17.83 o 7 11 1 2.63 27.55 21.85 o 8 11 1 147.69 149.83 33.91 o -8 12 1 36.75 25.16 38.99 o -7 12 1 1.29 2.14 20.16 o -6 12 1 88.47 70.40 22.10 o -5 12 1 19.06 25.85 19.19 o -4 12 1 411.49 467.87 45.44 o -3 12 1 396.27 425.85 47.64 o -2 12 1 14.73 27.12 18.41 o -1 12 1 4.96 2.51 16.18 o 0 12 1 1511.99 1440.18 63.20 o 1 12 1 1171.05 1236.23 97.04 o 2 12 1 2552.60 2609.97 102.20 o 3 12 1 26.84 9.69 18.00 o 4 12 1 1350.60 1219.17 98.73 o 5 12 1 52.03 75.45 21.92 o 6 12 1 471.77 540.04 61.33 o 7 12 1 7.56 11.88 23.62 o -7 13 1 12.59 8.61 29.02 o -6 13 1 89.87 101.30 25.28 o -5 13 1 85.39 115.12 27.42 o -4 13 1 2.42 -4.19 17.13 o -3 13 1 13.93 2.90 16.09 o -2 13 1 542.96 513.66 54.56 o -1 13 1 281.58 268.52 52.37 o 0 13 1 147.13 183.24 41.01 o 1 13 1 131.88 116.95 29.41 o 2 13 1 925.76 916.45 63.24 o 3 13 1 71.27 68.03 22.55 o 4 13 1 379.83 443.08 44.44 o 5 13 1 101.69 108.40 26.65 o 6 13 1 114.15 71.98 25.83 o 7 13 1 18.71 29.48 47.76 o -6 14 1 182.60 194.32 34.59 o -5 14 1 65.37 136.39 31.05 o -4 14 1 361.45 348.26 40.33 o -3 14 1 69.79 43.78 23.49 o -2 14 1 133.47 116.59 25.31 o -1 14 1 99.73 93.45 29.19 o 0 14 1 195.38 174.43 40.80 o 1 14 1 17.21 16.96 25.37 o 2 14 1 166.78 221.55 32.14 o 3 14 1 34.09 27.20 31.12 o 4 14 1 248.16 309.42 49.86 o 5 14 1 41.93 100.28 27.51 o 6 14 1 265.91 295.82 42.25 o -5 15 1 58.77 36.52 21.64 o -4 15 1 64.18 97.46 25.28 o -3 15 1 148.63 195.78 30.65 o -2 15 1 4.68 8.40 20.05 o -1 15 1 82.97 78.80 30.73 o 0 15 1 4.00 -29.06 26.05 o 1 15 1 63.28 78.33 56.92 o 2 15 1 12.00 13.70 30.15 o 3 15 1 30.75 55.73 25.22 o 4 15 1 71.77 93.86 28.79 o 5 15 1 29.66 20.54 24.89 o -4 16 1 3.93 16.24 29.40 o -3 16 1 70.18 90.65 35.10 o -2 16 1 7.39 -12.47 44.19 o -1 16 1 72.73 97.45 33.12 o 0 16 1 15.35 25.65 25.21 o 1 16 1 53.02 14.22 24.10 o 2 16 1 14.91 38.53 28.55 o 3 16 1 0.12 18.20 33.53 o 4 16 1 6.21 54.57 29.64 o -1 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