#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:05:02 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180821 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/52/2015283.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_2015283_Fobs loop_ _publ_author_name 'Nfor, Emmanuel Ngwang' 'Liu, Wei' 'Zuo, Jing-Lin' 'You, Xiao-Zeng' 'Offiong, Offiong Efanga' _publ_section_title ; Di-\m-acetato-bis[(2-acetylpyridine thiosemicarbazonato)zinc(II)] ; _journal_coeditor_code AV1282 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m211 _journal_page_last m213 _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 76.124 _cell_angle_beta 88.754 _cell_angle_gamma 70.758 _cell_length_a 7.3690 _cell_length_b 8.4128 _cell_length_c 10.7159 _exptl_crystal_F_000 324.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file av1282Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 3 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 163.22 _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 _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 3321.28 3566.31 99.99 o 2 0 0 5123.63 5328.12 178.48 o 3 0 0 5046.06 5473.58 182.74 o 4 0 0 274.76 275.30 18.09 o 5 0 0 619.21 648.03 30.98 o 6 0 0 2.67 10.14 6.78 o 7 0 0 94.92 87.97 18.13 o -7 1 0 2.14 0.00 6.99 o -6 1 0 132.23 141.31 16.85 o -5 1 0 103.04 115.67 14.38 o -4 1 0 346.33 361.26 21.69 o -3 1 0 4185.77 4597.83 226.97 o -2 1 0 3039.77 3350.14 155.38 o -1 1 0 1344.44 1496.10 47.84 o 0 1 0 9122.68 8834.40 292.22 o 1 1 0 4961.93 5401.46 275.57 o 2 1 0 62.92 56.34 5.44 o 3 1 0 1804.12 1786.62 49.08 o 4 1 0 792.98 735.10 27.45 o 5 1 0 295.19 294.40 20.16 o 6 1 0 502.97 502.88 42.97 o 7 1 0 20.21 43.73 13.42 o 8 1 0 69.04 100.41 29.83 o -7 2 0 29.83 42.10 13.18 o -6 2 0 160.20 166.54 33.92 o -5 2 0 771.97 719.24 46.04 o -4 2 0 17.98 19.19 9.52 o -3 2 0 932.50 976.72 107.14 o -2 2 0 1291.13 1246.28 44.17 o -1 2 0 92.03 90.60 11.57 o 0 2 0 262.80 239.77 11.61 o 1 2 0 9.13 19.18 10.28 o 2 2 0 189.37 226.79 29.83 o 3 2 0 159.34 158.15 11.86 o 4 2 0 9.56 8.91 4.22 o 5 2 0 15.75 21.17 6.39 o 6 2 0 453.62 482.19 36.12 o 7 2 0 82.41 76.81 15.98 o 8 2 0 17.28 25.65 18.92 o -6 3 0 18.72 29.66 12.01 o -5 3 0 969.77 930.13 56.39 o -4 3 0 34.78 36.39 11.49 o -3 3 0 479.37 443.55 35.65 o -2 3 0 812.44 789.66 39.94 o -1 3 0 434.64 444.67 15.54 o 0 3 0 443.90 464.41 25.80 o 1 3 0 1341.24 1398.42 37.87 o 2 3 0 202.10 206.67 21.37 o 3 3 0 2.71 0.01 5.10 o 4 3 0 140.57 125.69 16.38 o 5 3 0 154.03 175.06 20.73 o 6 3 0 50.13 58.12 13.46 o 7 3 0 127.98 112.28 19.48 o 8 3 0 26.69 54.57 24.37 o -6 4 0 0.13 5.30 7.35 o -5 4 0 152.80 150.67 27.74 o -4 4 0 285.90 289.63 31.78 o -3 4 0 23.91 15.92 9.65 o -2 4 0 313.34 332.91 35.29 o -1 4 0 128.19 132.61 8.78 o 0 4 0 7.75 9.06 4.42 o 1 4 0 442.01 382.93 22.30 o 2 4 0 456.28 443.60 26.31 o 3 4 0 376.85 371.04 40.11 o 4 4 0 375.51 339.41 27.07 o 5 4 0 218.19 248.29 25.21 o 6 4 0 16.21 16.62 8.77 o 7 4 0 26.84 49.87 13.39 o 8 4 0 14.78 48.93 24.01 o -5 5 0 18.21 14.94 9.79 o -4 5 0 0.18 12.24 10.41 o -3 5 0 31.32 54.27 15.88 o -2 5 0 1.66 1.89 10.00 o -1 5 0 100.77 84.37 16.61 o 0 5 0 95.70 80.76 22.37 o 1 5 0 29.87 31.22 8.48 o 2 5 0 126.51 113.21 15.47 o 3 5 0 109.90 118.24 16.84 o 4 5 0 12.99 11.22 8.44 o 5 5 0 108.77 132.20 19.63 o 6 5 0 106.38 115.32 28.38 o 7 5 0 55.42 44.79 14.64 o 8 5 0 45.66 75.31 31.10 o -4 6 0 15.40 15.10 16.19 o -3 6 0 169.46 201.54 40.74 o -2 6 0 64.83 81.49 25.83 o -1 6 0 130.20 154.43 32.01 o 0 6 0 1106.42 1128.49 82.04 o 1 6 0 149.01 168.80 31.29 o 2 6 0 225.58 224.21 36.02 o 3 6 0 193.15 193.31 24.74 o 4 6 0 157.87 171.28 21.74 o 5 6 0 214.27 219.07 25.70 o 6 6 0 70.75 66.80 15.22 o 7 6 0 139.19 134.22 21.40 o 8 6 0 107.61 104.41 29.47 o -3 7 0 183.98 204.27 43.11 o -2 7 0 81.16 120.60 31.29 o -1 7 0 84.05 116.23 30.01 o 0 7 0 345.55 405.81 54.21 o 1 7 0 198.03 177.71 35.47 o 2 7 0 99.34 85.67 24.92 o 3 7 0 113.18 124.42 18.52 o 4 7 0 312.45 313.66 30.59 o 5 7 0 299.63 348.42 68.85 o 6 7 0 177.32 201.03 27.12 o 7 7 0 106.70 131.33 32.74 o -2 8 0 22.43 8.91 13.82 o -1 8 0 15.99 19.64 13.64 o 0 8 0 39.46 52.39 22.74 o 1 8 0 94.59 80.40 25.47 o 2 8 0 110.17 129.51 32.01 o 3 8 0 165.46 154.25 34.74 o 4 8 0 281.14 285.76 46.93 o 5 8 0 150.34 177.18 25.02 o 6 8 0 155.70 191.26 27.65 o 7 8 0 82.53 80.58 26.19 o 0 9 0 46.20 37.83 27.10 o 1 9 0 31.67 64.57 27.47 o 2 9 0 75.98 98.77 30.74 o 3 9 0 96.83 84.76 29.47 o 4 9 0 168.07 193.17 41.47 o 5 9 0 101.09 117.69 34.20 o -5 -9 1 46.73 66.76 28.38 o -4 -9 1 16.05 34.01 22.01 o -3 -9 1 39.85 48.20 22.74 o -2 -9 1 61.38 53.84 26.38 o -1 -9 1 68.68 61.48 28.92 o -6 -8 1 29.28 30.38 15.46 o -5 -8 1 36.78 38.44 11.81 o -4 -8 1 33.37 55.11 22.19 o -3 -8 1 35.81 49.48 20.74 o -2 -8 1 19.03 24.37 16.37 o -1 -8 1 103.87 103.68 29.65 o 0 -8 1 1.37 1.27 13.46 o 1 -8 1 1.69 0.00 18.37 o -7 -7 1 9.33 8.19 14.01 o -6 -7 1 22.84 33.81 13.83 o -5 -7 1 16.74 17.98 8.83 o -4 -7 1 63.01 66.75 14.63 o -3 -7 1 73.70 55.38 13.72 o -2 -7 1 4.54 18.74 14.92 o -1 -7 1 0.36 0.00 10.55 o 0 -7 1 3.65 0.00 12.19 o 1 -7 1 4.82 14.37 17.10 o 2 -7 1 1.76 7.82 11.10 o 3 -7 1 0.19 0.00 12.01 o -8 -6 1 0.83 1.46 10.73 o -7 -6 1 0.99 17.83 14.55 o -6 -6 1 68.53 75.70 16.96 o -5 -6 1 15.68 19.61 9.09 o -4 -6 1 27.72 34.25 10.65 o -3 -6 1 146.66 145.69 20.00 o -2 -6 1 62.44 65.29 13.34 o -1 -6 1 29.46 22.56 14.73 o 0 -6 1 31.34 26.19 16.37 o 1 -6 1 43.76 36.38 20.19 o 2 -6 1 0.33 0.00 11.64 o 3 -6 1 84.30 58.21 24.19 o 4 -6 1 51.98 46.02 21.46 o -8 -5 1 69.98 64.76 31.29 o -7 -5 1 19.47 25.28 18.37 o -6 -5 1 31.85 38.63 11.65 o -5 -5 1 42.32 33.96 11.31 o -4 -5 1 104.98 125.69 19.19 o -3 -5 1 65.31 65.26 23.37 o -2 -5 1 1.68 7.25 7.43 o -1 -5 1 709.91 671.33 34.52 o 0 -5 1 481.76 455.95 26.47 o 1 -5 1 536.56 436.55 50.20 o 2 -5 1 287.59 254.66 40.93 o 3 -5 1 38.28 38.02 18.55 o 4 -5 1 539.80 511.68 64.94 o 5 -5 1 23.22 45.29 21.46 o -8 -4 1 7.77 15.28 18.92 o -7 -4 1 104.14 93.50 27.83 o -6 -4 1 1.29 7.51 7.59 o -5 -4 1 83.05 74.85 18.19 o -4 -4 1 708.57 715.73 168.16 o -3 -4 1 700.35 666.08 102.23 o -2 -4 1 1751.94 1673.90 52.19 o -1 -4 1 2023.76 1892.96 53.84 o 0 -4 1 443.08 393.18 22.95 o 1 -4 1 1322.92 1320.44 41.04 o 2 -4 1 831.05 875.29 68.03 o 3 -4 1 78.49 71.12 22.37 o 4 -4 1 482.09 520.04 60.57 o 5 -4 1 154.73 197.72 40.02 o 6 -4 1 29.03 39.11 18.74 o -8 -3 1 1.00 0.00 14.37 o -7 -3 1 128.03 135.70 32.92 o -6 -3 1 313.59 339.94 30.01 o -5 -3 1 945.60 914.35 44.88 o -4 -3 1 2301.93 2363.78 113.15 o -3 -3 1 882.46 888.53 104.59 o -2 -3 1 3210.58 3465.78 278.39 o -1 -3 1 4023.15 3965.55 90.40 o 0 -3 1 98.68 81.34 10.19 o 1 -3 1 718.13 714.52 27.92 o 2 -3 1 1939.92 1997.16 65.60 o 3 -3 1 276.64 260.81 27.06 o 4 -3 1 94.13 92.69 20.19 o 5 -3 1 134.05 164.76 24.43 o 6 -3 1 8.48 22.01 16.37 o -8 -2 1 100.68 108.59 33.29 o -7 -2 1 43.07 36.38 19.28 o -6 -2 1 843.48 931.13 48.76 o -5 -2 1 623.31 635.55 32.46 o -4 -2 1 3104.29 3351.41 85.09 o -3 -2 1 1236.15 1265.27 79.53 o -2 -2 1 6.32 12.67 5.97 o -1 -2 1 26640.95 24918.57 2451.97 o 0 -2 1 23.71 19.88 5.69 o 1 -2 1 581.96 545.69 39.65 o 2 -2 1 2223.49 2212.32 61.54 o 3 -2 1 157.73 133.23 17.93 o 4 -2 1 547.95 519.98 37.23 o 5 -2 1 2.50 13.98 13.55 o 6 -2 1 94.93 107.44 19.67 o 7 -2 1 38.92 48.93 20.55 o -8 -1 1 37.36 52.93 24.56 o -7 -1 1 274.21 337.78 48.57 o -6 -1 1 307.37 336.18 23.32 o -5 -1 1 389.36 423.83 23.59 o -4 -1 1 2694.63 2854.05 82.34 o -3 -1 1 1061.33 1082.69 27.93 o -2 -1 1 88.01 81.85 15.10 o -1 -1 1 2914.07 3354.00 55.11 o 0 -1 1 2661.08 2541.44 174.80 o 1 -1 1 59.56 55.30 12.37 o 2 -1 1 2485.12 2536.89 84.40 o 3 -1 1 1309.11 1304.37 47.76 o 4 -1 1 294.56 293.05 21.43 o 5 -1 1 582.93 527.63 46.93 o 6 -1 1 0.66 0.00 7.46 o 7 -1 1 13.06 9.82 12.55 o -7 0 1 151.36 179.68 23.79 o -6 0 1 939.22 911.93 51.64 o -5 0 1 9.88 13.08 6.17 o -4 0 1 665.87 681.22 27.45 o -3 0 1 1108.19 1090.94 29.67 o -2 0 1 83.05 92.92 7.39 o -1 0 1 1313.12 1280.74 36.74 o 1 0 1 1474.69 1388.60 42.02 o 2 0 1 3525.94 3724.92 137.92 o 3 0 1 399.88 351.81 23.06 o 4 0 1 52.12 53.60 8.85 o 5 0 1 297.67 305.03 22.14 o 6 0 1 5.71 13.96 6.73 o 7 0 1 10.75 19.03 10.10 o 8 0 1 5.62 6.73 12.01 o -7 1 1 4.21 12.73 12.01 o -6 1 1 833.15 761.23 47.85 o -5 1 1 2.72 0.00 5.12 o -4 1 1 137.26 139.02 13.55 o -3 1 1 605.73 595.19 23.32 o -2 1 1 1070.67 1216.70 28.04 o -1 1 1 2774.85 3052.91 34.17 o 0 1 1 274.53 265.08 10.67 o 1 1 1 15.75 15.27 3.98 o 2 1 1 9.31 4.09 4.85 o 3 1 1 15.96 23.56 5.60 o 4 1 1 1610.26 1660.43 42.51 o 5 1 1 17.33 23.01 7.19 o 6 1 1 80.49 89.63 12.64 o 7 1 1 94.67 113.13 20.01 o 8 1 1 2.38 16.45 12.82 o -7 2 1 2.23 4.91 10.91 o -6 2 1 112.56 103.72 18.58 o -5 2 1 107.87 82.61 20.01 o -4 2 1 55.71 60.71 10.35 o -3 2 1 85.65 84.55 9.88 o -2 2 1 0.37 5.06 3.99 o -1 2 1 371.49 348.83 19.91 o 0 2 1 313.16 298.69 20.92 o 1 2 1 5584.72 5842.68 145.18 o 2 2 1 29.48 26.60 6.99 o 3 2 1 7.38 6.38 5.64 o 4 2 1 2121.23 2231.74 64.45 o 5 2 1 187.63 189.49 15.58 o 6 2 1 59.35 65.94 14.33 o 7 2 1 19.81 36.23 12.20 o 8 2 1 50.33 69.35 17.12 o -7 3 1 14.97 30.92 16.01 o -6 3 1 11.55 17.69 9.38 o -5 3 1 38.22 42.62 12.73 o -4 3 1 270.75 275.28 36.74 o -3 3 1 3.56 5.59 7.14 o -2 3 1 434.95 469.28 30.07 o -1 3 1 771.37 671.89 56.84 o 0 3 1 1.26 5.74 1.99 o 1 3 1 1478.08 1485.39 29.19 o 2 3 1 1888.97 2042.61 187.35 o 3 3 1 677.73 666.85 32.85 o 4 3 1 651.42 533.87 47.66 o 5 3 1 353.23 365.05 30.14 o 6 3 1 46.87 59.97 13.70 o 7 3 1 79.84 95.43 18.49 o 8 3 1 116.79 147.30 24.19 o -6 4 1 22.78 33.33 12.24 o -5 4 1 33.54 30.82 15.28 o -4 4 1 382.22 413.96 36.78 o -3 4 1 22.25 30.26 10.69 o -2 4 1 13.97 13.95 8.99 o -1 4 1 2667.97 2539.01 71.28 o 0 4 1 130.13 124.11 8.34 o 1 4 1 899.21 854.91 25.57 o 2 4 1 813.04 818.57 44.56 o 3 4 1 363.91 321.43 24.65 o 4 4 1 426.18 423.98 33.47 o 5 4 1 63.73 72.94 20.55 o 6 4 1 223.57 208.31 24.89 o 7 4 1 254.51 272.77 39.74 o 8 4 1 333.12 397.19 40.07 o -5 5 1 6.79 9.73 9.56 o -4 5 1 300.61 331.46 35.45 o -3 5 1 73.60 77.91 16.85 o -2 5 1 85.99 96.35 17.54 o -1 5 1 1080.44 1029.04 50.86 o 0 5 1 733.45 710.72 39.18 o 1 5 1 261.17 288.83 17.03 o 2 5 1 382.12 366.17 25.65 o 3 5 1 732.11 695.34 62.48 o 4 5 1 438.44 511.60 35.56 o 5 5 1 458.09 434.18 34.67 o 6 5 1 253.46 269.69 28.90 o 7 5 1 216.37 221.93 28.09 o 8 5 1 265.65 341.18 37.11 o -4 6 1 128.70 158.07 33.74 o -3 6 1 97.44 129.26 24.92 o -2 6 1 136.84 185.48 26.20 o -1 6 1 431.41 470.23 37.87 o 0 6 1 769.77 811.94 46.74 o 1 6 1 547.76 554.79 55.11 o 2 6 1 728.18 717.25 79.40 o 3 6 1 1087.92 1083.43 50.42 o 4 6 1 226.77 264.37 27.14 o 5 6 1 480.31 500.93 39.03 o 6 6 1 213.88 226.95 28.04 o 7 6 1 106.28 111.43 20.27 o 8 6 1 121.16 169.53 38.74 o -3 7 1 60.99 82.61 20.07 o -2 7 1 97.23 108.86 20.95 o -1 7 1 361.72 404.66 37.93 o 0 7 1 251.20 267.93 43.11 o 1 7 1 257.05 291.58 44.56 o 2 7 1 238.84 241.56 40.02 o 3 7 1 445.33 459.03 34.69 o 4 7 1 161.98 157.34 21.54 o 5 7 1 193.87 187.27 24.49 o 6 7 1 373.20 355.65 36.23 o 7 7 1 86.35 92.82 24.56 o -2 8 1 23.23 32.74 18.92 o -1 8 1 28.33 18.37 12.55 o 0 8 1 41.70 54.02 20.92 o 1 8 1 0.64 4.37 12.01 o 2 8 1 50.77 64.21 22.92 o 3 8 1 108.53 88.40 28.19 o 4 8 1 75.23 85.86 27.10 o 5 8 1 56.70 61.47 14.57 o 6 8 1 90.94 93.03 19.29 o 7 8 1 39.62 50.44 15.47 o 0 9 1 6.11 6.91 13.82 o 1 9 1 1.00 0.00 13.64 o 2 9 1 3.83 0.00 13.46 o 3 9 1 18.74 23.65 18.19 o 4 9 1 0.06 16.73 17.10 o 5 9 1 0.01 13.82 19.64 o 6 9 1 2.34 15.28 23.28 o -4 -9 2 2.48 10.19 20.01 o -3 -9 2 6.10 8.37 18.01 o -2 -9 2 2.01 0.55 17.46 o -6 -8 2 10.85 23.83 14.73 o -5 -8 2 31.67 34.56 16.73 o -4 -8 2 6.35 12.19 14.19 o -3 -8 2 20.80 45.29 19.64 o -2 -8 2 45.46 52.93 22.37 o -1 -8 2 40.12 28.74 20.01 o 0 -8 2 46.33 32.92 21.46 o 1 -8 2 27.01 60.21 31.10 o 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16.55 o 4 -5 2 45.04 49.48 22.01 o 5 -5 2 10.01 16.37 16.01 o -8 -4 2 14.96 44.38 26.74 o -7 -4 2 234.21 200.45 40.93 o -6 -4 2 161.39 130.78 30.92 o -5 -4 2 820.02 782.74 75.76 o -4 -4 2 541.93 558.54 71.94 o -3 -4 2 374.98 328.82 59.03 o -2 -4 2 9004.23 8928.04 290.03 o -1 -4 2 979.26 904.65 38.92 o 0 -4 2 1303.91 1270.58 45.57 o 1 -4 2 1758.33 1688.67 54.02 o 2 -4 2 286.88 216.82 36.20 o 3 -4 2 349.05 302.50 44.75 o 4 -4 2 2.65 10.00 15.10 o 5 -4 2 54.31 63.12 24.37 o -8 -3 2 30.81 53.48 24.56 o -7 -3 2 23.70 20.92 16.01 o -6 -3 2 20.72 25.28 15.46 o -5 -3 2 826.19 868.63 118.05 o -4 -3 2 813.40 756.19 125.05 o -3 -3 2 684.08 657.42 84.58 o -2 -3 2 2661.80 2491.97 218.28 o -1 -3 2 1939.70 1838.99 49.44 o 0 -3 2 83.89 66.69 10.40 o 1 -3 2 491.97 497.18 26.83 o 2 -3 2 206.53 202.82 34.01 o 3 -3 2 24.96 45.84 17.28 o 4 -3 2 271.36 261.02 41.84 o 5 -3 2 0.55 8.73 14.73 o 6 -3 2 4.28 32.20 17.83 o -8 -2 2 39.83 59.48 26.19 o -7 -2 2 491.06 562.79 64.21 o -6 -2 2 12.51 2.55 13.10 o -5 -2 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