#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/16/2211639.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_2211639_Fobs loop_ _publ_author_name 'Zhong, H.' 'Zeng, X.-R.' 'Luo, Q.-Y.' _publ_section_title ; Aquachlorobis(1,10-phenanthroline)nickel(II) chloride thioacetamide solvate ; _journal_coeditor_code TK2093 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3429 _journal_page_last m3431 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 64.193 _cell_angle_beta 87.070 _cell_angle_gamma 78.989 _cell_length_a 9.7697 _cell_length_b 11.2981 _cell_length_c 12.7974 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high 0.7814 _[local]_cod_data_source_file tk2093Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ni in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 234.17 _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' loop_ _refln_index_h _refln_index_k 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3036.37 79.07 o -1 2 0 2057.81 2479.64 63.23 o 0 2 0 5244.70 4200.04 74.06 o 1 2 0 458.40 436.43 39.97 o 2 2 0 925.05 1061.62 37.28 o 3 2 0 616.31 728.54 34.05 o 4 2 0 249.17 209.48 30.56 o 5 2 0 214.59 220.41 37.19 o 6 2 0 456.53 459.76 51.99 o 7 2 0 540.89 545.32 61.64 o 8 2 0 1828.67 2017.53 162.29 o 9 2 0 15.46 -5.19 81.72 o 10 2 0 44.64 -1.98 95.07 o -8 3 0 3.94 16.27 82.97 o -7 3 0 40.86 24.65 75.65 o -6 3 0 117.70 77.59 65.40 o -5 3 0 2430.57 2591.27 154.01 o -4 3 0 2892.07 2753.42 103.12 o -3 3 0 2920.79 2578.67 91.31 o -2 3 0 9.95 10.02 21.81 o -1 3 0 61.07 63.10 22.71 o 0 3 0 1588.51 1240.39 52.61 o 1 3 0 1.60 13.77 18.43 o 2 3 0 284.82 317.83 32.11 o 3 3 0 156.79 177.31 29.58 o 4 3 0 2257.72 2379.73 78.34 o 5 3 0 588.96 661.20 56.24 o 6 3 0 118.88 108.93 41.33 o 7 3 0 1864.91 1785.38 92.87 o 8 3 0 898.22 860.05 120.97 o 9 3 0 3.82 -3.87 80.46 o 10 3 0 82.32 119.94 110.90 o -9 4 0 31.95 28.86 118.67 o -8 4 0 12.70 8.69 90.52 o -7 4 0 19.30 18.59 80.43 o -6 4 0 0.07 11.18 68.19 o -5 4 0 1365.19 1417.12 94.51 o -4 4 0 251.57 219.02 46.96 o -3 4 0 2469.59 2428.15 98.84 o -2 4 0 6211.15 6280.62 143.39 o -1 4 0 33.95 65.23 28.27 o 0 4 0 1155.32 1147.22 35.42 o 1 4 0 980.04 995.85 56.92 o 2 4 0 703.33 708.59 51.17 o 3 4 0 1227.45 1298.42 64.99 o 4 4 0 20.43 20.37 29.28 o 5 4 0 2513.07 2724.17 96.87 o 6 4 0 9.39 19.14 38.51 o 7 4 0 2019.79 2231.19 158.71 o 8 4 0 47.45 21.75 70.49 o 9 4 0 42.45 15.29 83.70 o 10 4 0 69.39 93.68 104.20 o -9 5 0 42.51 26.52 118.38 o -8 5 0 53.54 50.60 103.91 o -7 5 0 136.89 213.96 102.99 o -6 5 0 114.10 102.99 57.85 o -5 5 0 221.72 233.64 60.00 o -4 5 0 177.29 154.12 51.62 o -3 5 0 95.71 72.84 39.69 o -2 5 0 340.51 337.10 66.64 o -1 5 0 911.21 745.30 62.13 o 0 5 0 141.86 214.25 31.94 o 1 5 0 2356.14 2513.85 94.53 o 2 5 0 781.61 873.23 63.18 o 3 5 0 218.76 243.94 43.19 o 4 5 0 1042.10 1002.84 69.64 o 5 5 0 301.37 212.56 51.00 o 6 5 0 123.78 100.30 48.24 o 7 5 0 246.51 277.20 86.13 o 8 5 0 692.76 651.04 116.21 o 9 5 0 393.70 353.67 113.38 o -9 6 0 6.44 15.27 129.57 o -8 6 0 53.03 66.70 115.26 o -7 6 0 36.36 56.92 104.27 o -6 6 0 523.95 644.08 91.18 o -5 6 0 422.78 511.25 79.19 o -4 6 0 335.98 370.60 83.96 o -3 6 0 101.93 99.21 48.74 o -2 6 0 407.64 434.02 58.58 o -1 6 0 812.12 783.09 69.40 o 0 6 0 35.98 29.52 37.08 o 1 6 0 498.61 336.72 52.30 o 2 6 0 3298.33 3112.47 113.59 o 3 6 0 260.67 324.89 50.65 o 4 6 0 24.58 18.21 39.17 o 5 6 0 210.73 213.09 49.98 o 6 6 0 440.03 571.34 93.65 o 7 6 0 123.96 114.74 82.91 o 8 6 0 297.87 300.41 105.09 o 9 6 0 410.84 318.17 123.68 o -9 7 0 1.85 -34.32 141.84 o -8 7 0 41.68 52.58 127.53 o -7 7 0 3.68 6.11 110.51 o -6 7 0 253.50 208.98 75.72 o -5 7 0 622.63 690.31 93.38 o -4 7 0 128.31 131.94 60.96 o -3 7 0 190.61 124.33 54.36 o -2 7 0 215.42 231.98 58.13 o -1 7 0 16.18 16.44 45.48 o 0 7 0 457.87 499.95 66.02 o 1 7 0 1077.79 1077.33 86.40 o 2 7 0 2074.21 2135.25 108.88 o 3 7 0 1.61 8.81 43.73 o 4 7 0 3.88 -1.80 43.02 o 5 7 0 59.66 63.36 48.94 o 6 7 0 99.07 99.64 57.38 o 7 7 0 276.54 416.49 112.72 o 8 7 0 2.37 -4.22 88.69 o -8 8 0 7.81 20.32 142.51 o -7 8 0 30.57 42.41 125.91 o -6 8 0 98.13 91.35 76.48 o -5 8 0 514.21 574.69 96.55 o -4 8 0 538.77 495.55 87.17 o -3 8 0 60.69 52.23 58.96 o -2 8 0 9.26 4.46 49.77 o -1 8 0 471.57 470.77 74.35 o 0 8 0 84.99 52.24 52.66 o 1 8 0 815.02 717.92 82.83 o 2 8 0 62.41 90.37 54.28 o 3 8 0 543.58 614.95 79.41 o 4 8 0 112.95 97.21 57.91 o 5 8 0 490.95 472.59 76.63 o 6 8 0 105.96 105.66 64.44 o 7 8 0 125.26 126.90 97.37 o 8 8 0 61.79 78.80 111.72 o -7 9 0 87.95 69.73 100.78 o -6 9 0 66.21 65.55 88.82 o -5 9 0 105.53 70.72 78.89 o -4 9 0 517.50 540.78 94.90 o -3 9 0 33.16 28.91 60.75 o -2 9 0 8.87 6.51 60.43 o -1 9 0 279.89 250.82 73.52 o 0 9 0 22.60 13.97 58.38 o 1 9 0 388.45 389.06 77.04 o 2 9 0 158.67 176.63 66.16 o 3 9 0 318.45 388.95 76.58 o 4 9 0 28.22 24.15 60.61 o 5 9 0 262.98 249.32 75.27 o 6 9 0 499.30 530.30 126.38 o 7 9 0 23.91 38.64 111.26 o 8 9 0 206.19 177.07 122.39 o -6 10 0 22.05 43.30 98.26 o -5 10 0 46.61 9.94 87.29 o -4 10 0 49.70 -1.98 69.02 o -3 10 0 49.25 39.49 72.93 o -2 10 0 56.66 30.07 66.80 o -1 10 0 272.77 332.06 82.05 o 0 10 0 54.42 69.11 70.85 o 1 10 0 289.57 299.28 83.06 o 2 10 0 13.55 9.35 62.09 o 3 10 0 57.39 87.88 67.11 o 4 10 0 170.51 202.92 78.16 o 5 10 0 0.27 -4.17 73.09 o 6 10 0 254.24 220.08 121.28 o 7 10 0 242.85 262.92 130.44 o -4 11 0 18.10 0.38 88.10 o -3 11 0 39.32 38.10 87.30 o -2 11 0 7.04 -5.70 79.04 o -1 11 0 51.02 53.68 76.21 o 0 11 0 77.09 75.12 79.95 o 1 11 0 28.36 41.85 77.00 o 2 11 0 156.35 154.26 85.67 o 3 11 0 13.65 30.06 75.76 o 4 11 0 61.81 51.02 80.00 o 5 11 0 66.00 102.62 89.41 o 6 11 0 0.17 -11.72 121.05 o 7 11 0 235.53 266.18 154.95 o -2 12 0 3.59 -11.30 91.45 o -1 12 0 0.05 6.27 87.82 o 0 12 0 78.31 71.56 91.25 o 1 12 0 54.84 33.86 90.60 o 2 12 0 146.57 79.95 92.49 o 3 12 0 207.18 161.29 101.93 o 4 12 0 55.13 40.04 93.39 o 5 12 0 5.87 26.88 129.42 o 6 12 0 42.43 18.82 140.33 o 2 13 0 0.60 19.22 104.43 o -5 -12 1 69.55 69.20 101.68 o -4 -12 1 12.07 -12.67 94.36 o -3 -12 1 14.26 15.06 93.48 o -2 -12 1 152.07 125.20 100.16 o -1 -12 1 53.82 10.88 90.90 o 0 -12 1 0.65 -1.46 90.06 o 1 -12 1 0.51 8.05 94.04 o -5 -11 1 65.22 53.78 87.16 o -4 -11 1 63.10 26.45 82.84 o -3 -11 1 65.84 68.97 83.74 o -2 -11 1 79.18 74.01 84.81 o -1 -11 1 427.19 457.96 103.69 o 0 -11 1 88.63 58.94 82.45 o 1 -11 1 64.34 82.60 84.38 o 2 -11 1 42.90 5.57 79.66 o 3 -11 1 3.30 5.27 91.70 o -6 -10 1 37.29 36.78 88.00 o -5 -10 1 0.68 -4.30 73.64 o -4 -10 1 5.54 2.25 73.39 o -3 -10 1 142.05 139.23 76.15 o -2 -10 1 8.72 6.77 68.72 o -1 -10 1 377.52 386.02 89.90 o 0 -10 1 384.32 320.51 83.83 o 1 -10 1 1.88 1.80 66.39 o 2 -10 1 126.98 128.68 80.84 o 3 -10 1 17.77 9.37 72.66 o 4 -10 1 2.21 -14.75 80.16 o 5 -10 1 15.24 19.04 89.44 o -6 -9 1 1.04 -2.30 70.90 o -5 -9 1 310.82 337.93 81.60 o -4 -9 1 182.24 126.33 68.40 o -3 -9 1 0.95 -2.74 59.20 o -2 -9 1 48.66 47.60 62.29 o -1 -9 1 19.90 11.94 60.36 o 0 -9 1 493.08 487.50 80.98 o 1 -9 1 368.79 347.53 77.59 o 2 -9 1 146.67 95.82 67.66 o 3 -9 1 29.25 68.74 72.39 o 4 -9 1 10.01 8.46 74.24 o 5 -9 1 102.70 57.06 77.53 o 6 -9 1 0.38 20.71 83.87 o -7 -8 1 263.82 291.45 118.46 o -6 -8 1 164.20 171.69 69.28 o -5 -8 1 88.51 101.28 63.02 o -4 -8 1 326.10 308.74 69.42 o -3 -8 1 38.17 38.05 54.60 o -2 -8 1 270.34 276.54 66.84 o -1 -8 1 10.98 -5.39 50.67 o 0 -8 1 73.38 83.32 57.42 o 1 -8 1 377.03 390.08 74.35 o 2 -8 1 58.11 76.26 59.84 o 3 -8 1 41.92 34.50 56.35 o 4 -8 1 244.71 207.31 74.32 o 5 -8 1 0.34 -18.35 67.83 o 6 -8 1 84.52 100.08 83.90 o 7 -8 1 0.15 13.34 127.04 o -7 -7 1 88.18 82.43 87.11 o -6 -7 1 414.75 470.82 75.38 o -5 -7 1 6.91 1.52 48.31 o -4 -7 1 1054.57 1109.89 92.06 o -3 -7 1 1433.26 1332.83 95.39 o -2 -7 1 19.95 8.24 44.88 o -1 -7 1 2048.67 2032.28 112.00 o 0 -7 1 578.25 565.77 69.20 o 1 -7 1 13.33 6.43 45.07 o 2 -7 1 26.06 66.89 50.88 o 3 -7 1 100.24 91.81 56.17 o 4 -7 1 318.92 341.46 75.29 o 5 -7 1 17.43 20.30 62.97 o 6 -7 1 131.30 207.91 78.55 o 7 -7 1 66.83 115.14 122.80 o 8 -7 1 6.50 17.59 130.81 o -8 -6 1 258.31 268.27 107.79 o -7 -6 1 16.18 -1.20 55.38 o -6 -6 1 89.49 71.69 52.27 o -5 -6 1 161.90 126.50 48.75 o -4 -6 1 205.16 198.60 49.80 o -3 -6 1 1083.00 935.38 76.30 o -2 -6 1 2733.32 2720.98 97.73 o -1 -6 1 674.80 787.55 50.84 o 0 -6 1 660.75 649.15 68.59 o 1 -6 1 234.09 249.74 51.49 o 2 -6 1 90.64 121.51 49.58 o 3 -6 1 35.96 15.84 44.50 o 4 -6 1 437.54 438.97 70.73 o 5 -6 1 256.77 307.82 97.24 o 6 -6 1 189.43 159.41 72.54 o 7 -6 1 275.22 331.43 125.15 o 8 -6 1 16.11 7.53 126.20 o -8 -5 1 186.06 175.95 95.46 o -7 -5 1 726.83 842.96 82.74 o -6 -5 1 47.11 36.59 45.26 o -5 -5 1 127.90 131.20 45.30 o -4 -5 1 74.35 67.40 37.25 o -3 -5 1 5.36 -0.47 31.74 o -2 -5 1 3974.11 4137.84 121.59 o -1 -5 1 753.09 767.96 44.85 o 0 -5 1 2473.29 2291.95 77.69 o 1 -5 1 1013.94 897.59 70.61 o 2 -5 1 89.15 92.53 39.84 o 3 -5 1 359.43 425.69 130.27 o 4 -5 1 328.61 325.96 58.65 o 5 -5 1 690.78 616.68 78.38 o 6 -5 1 17.36 16.91 82.30 o 7 -5 1 283.11 311.30 113.50 o 8 -5 1 689.66 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434.50 99.19 o 8 -3 1 79.59 90.12 90.32 o -9 -2 1 14.40 1.84 79.64 o -8 -2 1 19.92 7.92 66.63 o -7 -2 1 1110.77 1162.73 80.55 o -6 -2 1 736.08 797.84 64.36 o -5 -2 1 4568.72 4426.67 110.37 o -4 -2 1 592.00 574.26 53.75 o -3 -2 1 10.88 4.75 19.35 o -2 -2 1 73.33 92.55 21.16 o -1 -2 1 309.85 258.02 25.04 o 0 -2 1 197.62 243.59 18.97 o 1 -2 1 4678.48 4710.52 86.09 o 2 -2 1 878.02 903.45 35.22 o 3 -2 1 256.80 328.97 29.51 o 4 -2 1 1348.65 1263.40 72.25 o 5 -2 1 2631.25 2742.90 95.90 o 6 -2 1 0.00 10.73 57.88 o 7 -2 1 367.79 296.59 87.00 o 8 -2 1 114.30 104.56 88.14 o 11 -2 1 53.91 43.59 133.73 o -9 -1 1 238.99 169.79 91.68 o -8 -1 1 13.82 10.40 67.29 o -7 -1 1 808.07 805.23 71.63 o -6 -1 1 246.22 274.74 47.21 o -5 -1 1 881.74 862.80 58.31 o -4 -1 1 2527.62 2496.73 74.71 o -3 -1 1 274.25 333.31 30.84 o -2 -1 1 640.81 439.47 27.13 o -1 -1 1 3.51 0.81 9.73 o 0 -1 1 1284.47 945.86 23.98 o 1 -1 1 546.36 300.27 17.84 o 2 -1 1 375.78 488.54 26.82 o 3 -1 1 38.71 77.09 22.95 o 4 -1 1 252.74 250.73 35.17 o 5 -1 1 3131.34 3037.15 97.04 o 6 -1 1 3781.76 3839.66 118.72 o 7 -1 1 17.64 50.21 63.45 o 8 -1 1 434.15 366.42 94.80 o 10 -1 1 18.84 19.02 108.57 o 11 -1 1 13.78 26.05 122.58 o -10 0 1 0.73 -5.11 98.64 o -9 0 1 403.03 376.27 107.25 o -8 0 1 633.57 708.13 114.40 o -7 0 1 0.52 3.95 57.28 o -6 0 1 1514.69 1450.36 110.76 o -5 0 1 11.77 15.51 39.97 o -4 0 1 45.57 45.28 35.06 o -3 0 1 503.48 430.08 48.67 o -2 0 1 4608.88 5265.97 115.79 o -1 0 1 1815.90 2390.50 56.98 o 0 0 1 425.10 418.13 22.80 o 1 0 1 8471.40 8791.43 118.94 o 2 0 1 96.72 138.68 17.51 o 3 0 1 1860.09 1361.57 74.57 o 4 0 1 52.82 27.07 34.62 o 5 0 1 371.09 365.08 65.36 o 6 0 1 1014.16 973.11 106.22 o 8 0 1 200.63 202.72 91.22 o 9 0 1 47.99 52.47 91.48 o 10 0 1 15.59 -7.07 100.15 o 11 0 1 7.40 14.98 119.97 o 12 0 1 26.75 18.05 146.12 o -10 1 1 33.50 36.18 113.05 o -9 1 1 229.60 237.03 103.00 o -2 1 1 0.40 1.29 17.30 o -1 1 1 4705.29 4431.53 57.41 o 0 1 1 7434.98 6926.04 95.20 o 1 1 1 2240.48 2920.51 72.38 o 2 1 1 414.10 604.66 33.34 o 3 1 1 1369.26 1079.52 50.09 o 4 1 1 511.16 563.00 48.05 o 5 1 1 353.68 395.12 47.09 o 6 1 1 1916.82 2058.91 97.54 o 7 1 1 960.38 937.45 114.50 o 8 1 1 320.56 271.72 92.31 o 9 1 1 2.43 25.21 86.73 o 10 1 1 198.02 222.40 115.27 o 11 1 1 29.55 -6.53 116.84 o -3 2 1 572.06 477.94 57.10 o -2 2 1 320.61 286.98 41.31 o -1 2 1 1002.31 817.99 28.11 o 0 2 1 2063.64 1873.52 47.25 o 1 2 1 1537.77 1288.17 30.72 o 2 2 1 24253.67 22688.25 213.07 o 3 2 1 1920.70 1945.10 45.80 o 4 2 1 366.92 351.33 28.85 o 5 2 1 555.77 526.25 39.56 o 6 2 1 91.53 85.70 40.63 o 7 2 1 849.37 924.20 111.51 o 8 2 1 26.72 7.49 70.25 o 9 2 1 32.86 13.71 82.57 o 10 2 1 287.30 239.78 112.81 o 11 2 1 10.35 -28.40 111.96 o -9 3 1 110.12 133.51 103.90 o -8 3 1 4.09 6.04 88.46 o -7 3 1 366.69 400.94 96.81 o -4 3 1 1733.62 1642.48 114.77 o -3 3 1 64.25 58.15 27.83 o -2 3 1 406.76 444.21 27.70 o -1 3 1 1166.92 1373.41 55.72 o 0 3 1 15.87 12.74 11.12 o 1 3 1 7380.51 7428.55 84.09 o 2 3 1 459.39 468.16 28.30 o 3 3 1 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