#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2207971.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_2207971_Fobs loop_ _publ_author_name 'Nfor, Emmanuel Ngwang' 'You, Xiao-Zeng' 'Wei, Liu' 'Iniama, Grace' _publ_section_title ; (Acetato-\kO)(2-acetylpyridine 4-methylthiosemicarbazonato-\k^3^N,N',S)copper(II) monohydrate ; _journal_coeditor_code BR6223 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m379 _journal_page_last m381 _journal_volume 62 _journal_year 2006 _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 99.442 _cell_angle_gamma 90.000 _cell_length_a 7.0091 _cell_length_b 11.1161 _cell_length_c 19.3359 _exptl_crystal_F_000 716.00 _reflns_d_resolution_high 0.8109 _[local]_cod_data_source_file br6223Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cu1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 377.22 _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+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 2700.91 3115.20 43.27 o 2 0 0 142295.47 119372.02 738.42 o 3 0 0 21238.27 23720.95 219.94 o 4 0 0 14006.38 15400.05 188.21 o 5 0 0 5260.49 5625.68 87.08 o 6 0 0 123.90 76.44 21.63 o 8 0 0 27.33 64.18 24.52 o 1 1 0 23272.85 22780.97 1320.51 o 2 1 0 9000.94 10488.77 67.38 o 3 1 0 1957.31 2208.01 42.48 o 4 1 0 8704.61 9246.34 82.89 o 5 1 0 0.73 0.00 7.76 o 6 1 0 1389.48 1375.33 40.10 o 7 1 0 417.98 406.04 31.09 o 0 2 0 22.66 10.55 3.98 o 1 2 0 156.66 152.27 8.98 o 2 2 0 347.93 470.21 15.00 o 3 2 0 2002.19 2269.69 34.14 o 4 2 0 146.51 172.18 10.59 o 5 2 0 645.68 637.97 26.22 o 6 2 0 260.20 219.92 17.89 o 7 2 0 131.95 128.42 16.07 o 1 3 0 381.12 445.38 14.97 o 2 3 0 355.81 349.72 17.59 o 3 3 0 349.50 354.06 11.70 o 4 3 0 185.13 208.04 11.29 o 5 3 0 95.00 83.92 11.76 o 6 3 0 119.85 112.10 14.11 o 7 3 0 20.22 25.34 14.73 o 0 4 0 4175.12 4427.13 147.11 o 1 4 0 183.20 205.32 9.08 o 2 4 0 282.17 249.25 10.77 o 3 4 0 2309.06 2292.47 68.64 o 4 4 0 2.35 0.00 7.05 o 5 4 0 419.81 411.34 22.43 o 6 4 0 233.62 224.23 28.48 o 7 4 0 45.16 38.74 15.27 o 8 4 0 97.23 121.15 32.45 o 1 5 0 20531.03 22616.97 1340.86 o 2 5 0 3613.15 3871.53 202.75 o 3 5 0 1992.45 1803.09 103.56 o 4 5 0 4321.30 4693.57 91.53 o 5 5 0 7.42 5.05 10.71 o 6 5 0 565.65 632.01 40.02 o 7 5 0 200.60 210.38 26.74 o 0 6 0 7591.20 7712.84 486.75 o 1 6 0 198.55 222.99 14.99 o 2 6 0 1681.16 1726.39 73.59 o 3 6 0 2984.52 2798.09 162.28 o 4 6 0 229.36 234.74 34.97 o 5 6 0 924.64 947.87 47.15 o 6 6 0 54.17 54.24 15.40 o 7 6 0 185.49 214.04 27.76 o 1 7 0 371.57 361.01 15.83 o 2 7 0 454.29 444.83 31.08 o 3 7 0 113.46 106.60 12.68 o 4 7 0 851.93 766.15 41.26 o 5 7 0 68.99 72.62 16.80 o 6 7 0 250.03 245.31 27.79 o 7 7 0 3.13 0.72 14.76 o 0 8 0 63.29 78.22 14.53 o 1 8 0 3.00 10.68 7.27 o 2 8 0 45.23 54.06 11.19 o 3 8 0 44.70 48.83 11.29 o 4 8 0 50.12 48.71 14.06 o 5 8 0 42.75 47.59 15.78 o 6 8 0 11.41 29.29 15.78 o 1 9 0 230.33 212.12 20.08 o 2 9 0 85.86 94.80 14.34 o 3 9 0 32.27 36.83 13.65 o 4 9 0 90.25 92.81 18.10 o 5 9 0 10.42 0.00 11.40 o 6 9 0 0.50 0.00 12.48 o 0 10 0 1009.44 1048.01 44.73 o 1 10 0 48.02 63.81 12.85 o 2 10 0 241.11 294.72 29.35 o 3 10 0 505.70 543.23 45.79 o 4 10 0 35.08 53.57 16.06 o 5 10 0 148.94 185.31 26.77 o 1 11 0 851.32 802.75 35.75 o 2 11 0 281.06 278.78 28.50 o 3 11 0 181.37 189.03 25.21 o 4 11 0 555.95 513.82 41.22 o 5 11 0 17.19 23.80 17.85 o 0 12 0 633.25 607.90 57.69 o 1 12 0 21.20 29.18 15.91 o 2 12 0 270.53 261.97 29.46 o 3 12 0 259.05 259.20 30.34 o 4 12 0 76.75 121.71 25.24 o 1 13 0 147.65 137.73 34.61 o 2 13 0 73.84 90.94 33.89 o -7 1 1 199.09 194.85 22.69 o -6 1 1 0.86 3.15 10.00 o -5 1 1 1209.30 1240.16 43.08 o -4 1 1 155.19 200.60 13.53 o -3 1 1 3982.41 4474.50 90.14 o -2 1 1 3244.87 3851.09 63.82 o -1 1 1 10581.37 11723.70 728.79 o 0 1 1 13853.08 12528.31 391.92 o 1 1 1 2532.40 3160.86 60.28 o 2 1 1 33522.18 38227.82 263.95 o 3 1 1 264.18 321.46 13.26 o 4 1 1 10841.78 12556.39 102.73 o 5 1 1 692.79 719.03 19.97 o 6 1 1 2589.85 2527.01 56.03 o 7 1 1 304.38 294.93 40.38 o 8 1 1 203.35 190.04 26.77 o -7 2 1 329.35 315.88 38.94 o -6 2 1 918.69 871.56 33.20 o -5 2 1 700.77 742.81 35.18 o -4 2 1 1533.87 1561.76 33.43 o -3 2 1 559.68 627.96 18.62 o -2 2 1 3744.04 3691.10 124.64 o -1 2 1 1565.51 1665.18 75.11 o 0 2 1 659.01 882.22 12.65 o 1 2 1 9843.64 9067.87 862.90 o 2 2 1 3177.67 3549.10 85.10 o 3 2 1 6530.25 7091.49 89.30 o 4 2 1 3949.35 4490.37 48.48 o 5 2 1 965.93 998.44 32.61 o 6 2 1 2840.90 2887.87 73.67 o 7 2 1 19.38 18.75 13.26 o -8 3 1 461.88 457.91 52.64 o -7 3 1 325.66 286.84 28.03 o -6 3 1 804.69 825.64 41.77 o -5 3 1 2285.96 2165.58 123.21 o -4 3 1 7.54 10.55 5.71 o -3 3 1 4762.07 4497.25 131.34 o -2 3 1 3892.13 4179.47 137.74 o -1 3 1 6198.72 6359.87 382.33 o 0 3 1 5182.68 5543.17 129.79 o 1 3 1 28.11 30.71 3.97 o 2 3 1 9328.58 9021.82 499.81 o 3 3 1 82.57 78.43 7.29 o 4 3 1 983.79 892.79 28.31 o 5 3 1 2228.16 2130.32 67.61 o 6 3 1 52.25 52.08 11.51 o 7 3 1 705.79 673.67 41.54 o -8 4 1 134.52 121.91 23.51 o -7 4 1 188.72 218.75 25.99 o -6 4 1 1508.93 1374.41 55.83 o -5 4 1 195.52 170.43 19.87 o -4 4 1 2858.68 3048.16 51.44 o -3 4 1 483.17 553.16 13.78 o -2 4 1 7537.86 7981.45 509.30 o -1 4 1 293.92 239.20 10.17 o 0 4 1 3760.31 4392.64 41.43 o 1 4 1 3949.47 4074.60 139.26 o 2 4 1 1049.33 1216.18 65.80 o 3 4 1 4563.73 4734.69 164.56 o 4 4 1 117.36 96.56 11.56 o 5 4 1 1108.31 1103.15 37.43 o 6 4 1 828.63 850.44 44.35 o 7 4 1 88.28 103.88 20.22 o -7 5 1 90.31 97.64 19.39 o -6 5 1 2.44 0.00 9.70 o -5 5 1 257.16 265.95 24.73 o -4 5 1 564.75 535.85 31.36 o -3 5 1 123.49 114.71 7.92 o -2 5 1 2458.72 2688.23 113.45 o -1 5 1 3.53 16.60 5.87 o 0 5 1 2154.64 2467.75 43.30 o 1 5 1 79.66 106.98 8.37 o 2 5 1 1131.05 1138.18 52.18 o 3 5 1 10.48 6.01 5.82 o 4 5 1 283.69 259.99 17.47 o 5 5 1 140.64 138.69 19.08 o 6 5 1 75.87 71.85 16.73 o 7 5 1 100.50 125.63 21.40 o -7 6 1 0.64 4.69 14.28 o -6 6 1 7.07 0.00 10.71 o -5 6 1 121.34 103.78 17.82 o -4 6 1 61.72 72.23 11.46 o -3 6 1 428.18 407.47 21.01 o -2 6 1 884.21 975.88 47.67 o -1 6 1 530.66 569.49 17.89 o 0 6 1 1048.24 1114.61 32.27 o 1 6 1 94.66 125.56 20.95 o 2 6 1 356.84 388.27 17.17 o 3 6 1 610.57 588.62 40.38 o 4 6 1 0.32 9.04 10.37 o 5 6 1 238.32 215.23 23.90 o 6 6 1 23.35 28.06 13.16 o 7 6 1 31.57 39.13 17.31 o -7 7 1 44.52 26.90 16.43 o -6 7 1 155.12 164.59 30.65 o -5 7 1 221.49 192.15 23.67 o -4 7 1 32.50 40.91 13.23 o -3 7 1 389.89 379.23 21.29 o -2 7 1 248.24 249.52 13.72 o -1 7 1 500.59 515.70 21.86 o 0 7 1 595.48 597.85 19.80 o 1 7 1 33.43 40.94 8.08 o 2 7 1 1960.97 1919.27 133.84 o 3 7 1 65.57 70.47 11.31 o 4 7 1 463.56 474.75 33.13 o 5 7 1 459.21 454.16 35.08 o 6 7 1 84.67 72.03 18.02 o 7 7 1 140.63 164.76 26.59 o -6 8 1 501.51 494.19 40.02 o -5 8 1 13.02 16.07 12.21 o -4 8 1 812.97 800.93 44.36 o -3 8 1 1123.55 1072.26 65.61 o -2 8 1 1520.88 1428.89 59.40 o -1 8 1 1877.74 2017.97 43.61 o 0 8 1 318.55 325.08 20.19 o 1 8 1 2291.40 2283.41 154.88 o 2 8 1 35.28 25.58 9.54 o 3 8 1 847.09 840.39 42.80 o 4 8 1 104.45 114.78 19.30 o 5 8 1 72.08 65.74 16.59 o 6 8 1 338.76 353.45 34.42 o -6 9 1 14.07 12.99 14.37 o -5 9 1 263.90 262.53 28.30 o -4 9 1 249.81 223.71 25.75 o -3 9 1 178.19 186.08 22.93 o -2 9 1 1407.79 1411.37 60.30 o -1 9 1 63.48 65.33 10.49 o 0 9 1 1231.35 1269.11 77.96 o 1 9 1 53.13 48.23 11.35 o 2 9 1 1477.27 1479.56 48.65 o 3 9 1 33.86 34.41 13.33 o 4 9 1 382.76 392.17 33.04 o 5 9 1 360.13 349.43 33.37 o 6 9 1 89.63 79.57 21.05 o -5 10 1 1.01 12.26 14.28 o -4 10 1 665.92 712.09 45.88 o -3 10 1 201.34 184.96 23.95 o -2 10 1 486.55 449.13 26.21 o -1 10 1 249.93 271.01 20.60 o 0 10 1 27.41 30.53 9.48 o 1 10 1 256.93 282.14 24.69 o 2 10 1 10.21 13.84 13.00 o 3 10 1 177.63 190.79 24.48 o 4 10 1 104.07 110.99 20.65 o 5 10 1 63.80 61.61 19.87 o -5 11 1 270.76 312.08 35.44 o -4 11 1 16.19 23.27 15.20 o -3 11 1 317.48 297.51 30.47 o -2 11 1 174.42 178.43 23.71 o -1 11 1 82.81 77.15 14.43 o 0 11 1 261.55 269.14 27.02 o 1 11 1 0.73 4.29 10.54 o 2 11 1 124.60 149.38 23.80 o 3 11 1 10.87 24.24 13.14 o 4 11 1 38.48 52.48 17.31 o 5 11 1 12.11 9.46 18.10 o -4 12 1 2.77 8.86 15.78 o -3 12 1 15.84 16.82 15.05 o -2 12 1 0.36 14.42 16.59 o -1 12 1 0.26 8.30 15.04 o 0 12 1 1.06 5.69 13.51 o 1 12 1 1.00 0.00 21.63 o 2 12 1 5.59 14.98 13.51 o 3 12 1 2.66 9.65 14.78 o 4 12 1 5.58 20.26 16.80 o -2 13 1 155.94 168.89 26.17 o -1 13 1 6.16 2.88 21.63 o 0 13 1 40.27 66.34 28.12 o 1 13 1 1.14 11.54 24.52 o 2 13 1 16.29 14.34 17.03 o -7 0 2 16.23 18.75 15.86 o -6 0 2 270.05 299.98 34.61 o -5 0 2 554.29 535.06 39.66 o -4 0 2 697.11 755.00 41.10 o -3 0 2 4070.68 3808.19 79.32 o -2 0 2 851.13 831.44 31.73 o -1 0 2 14882.54 15713.73 137.73 o 0 0 2 13749.30 9820.82 213.45 o 1 0 2 14200.36 16462.52 82.50 o 2 0 2 8048.63 8973.27 91.22 o 3 0 2 1.32 5.33 5.85 o 4 0 2 6491.06 6920.12 84.36 o 5 0 2 174.64 186.79 17.31 o 6 0 2 580.13 623.04 51.92 o 7 0 2 527.06 598.52 55.53 o 8 0 2 133.59 170.90 36.78 o -7 1 2 282.32 239.41 35.33 o -6 1 2 4.67 9.81 10.37 o -5 1 2 501.76 420.12 20.68 o -4 1 2 976.63 1101.56 34.49 o -3 1 2 1392.17 1375.55 76.80 o -2 1 2 1621.41 1746.43 31.93 o -1 1 2 3772.59 3927.06 186.26 o 0 1 2 6064.30 6668.45 196.40 o 1 1 2 7743.78 8601.97 267.23 o 2 1 2 405.13 569.82 12.39 o 3 1 2 7799.74 8874.13 62.23 o 4 1 2 1590.74 1822.19 27.37 o 5 1 2 1071.98 1196.92 29.15 o 6 1 2 1397.07 1355.45 69.40 o 7 1 2 15.26 27.55 12.72 o 8 1 2 491.75 511.49 40.53 o -8 2 2 87.15 106.00 27.40 o -7 2 2 0.05 5.03 11.46 o -6 2 2 242.88 260.92 24.33 o -5 2 2 174.19 188.25 14.63 o -4 2 2 995.13 1083.28 28.65 o -3 2 2 654.81 669.50 19.84 o -2 2 2 815.42 862.84 29.98 o -1 2 2 365.75 393.89 20.61 o 0 2 2 144.00 203.41 6.72 o 1 2 2 191.07 189.15 9.41 o 2 2 2 795.37 856.05 22.97 o 3 2 2 2046.37 2153.58 29.77 o 4 2 2 375.04 331.50 13.97 o 5 2 2 837.68 819.44 29.81 o 6 2 2 49.69 41.46 10.81 o 7 2 2 317.40 287.72 40.38 o 8 2 2 98.89 50.48 27.40 o -8 3 2 53.43 39.66 22.35 o -7 3 2 0.07 1.74 14.06 o -6 3 2 371.50 377.50 29.52 o -5 3 2 67.92 73.78 11.20 o -4 3 2 594.73 637.57 23.60 o -3 3 2 1181.85 1230.21 33.10 o -2 3 2 149.92 136.26 6.27 o -1 3 2 1902.23 1908.24 65.21 o 0 3 2 614.44 667.20 20.50 o 1 3 2 43.41 41.33 5.38 o 2 3 2 76.54 70.30 6.27 o 3 3 2 406.62 377.41 17.35 o 4 3 2 113.01 102.78 11.60 o 5 3 2 183.57 133.42 14.52 o 6 3 2 215.36 202.81 18.02 o 7 3 2 18.95 16.99 13.68 o -8 4 2 77.19 89.81 21.77 o -7 4 2 145.81 133.42 21.40 o -6 4 2 342.31 273.71 42.19 o -5 4 2 46.43 39.16 12.42 o -4 4 2 2643.34 2608.12 46.45 o -3 4 2 358.17 354.83 11.44 o -2 4 2 3641.22 3857.84 173.51 o -1 4 2 5369.20 5800.77 221.45 o 0 4 2 30.32 47.90 5.71 o 1 4 2 8126.08 8871.96 314.64 o 2 4 2 814.66 776.17 34.84 o 3 4 2 449.93 425.41 19.19 o 4 4 2 1454.12 1569.60 54.50 o 5 4 2 8.96 12.49 8.28 o 6 4 2 63.21 74.24 16.43 o 7 4 2 192.39 202.90 25.48 o -8 5 2 3.05 5.05 17.14 o -7 5 2 363.80 351.30 32.74 o -6 5 2 94.22 87.71 17.76 o -5 5 2 760.62 814.04 41.77 o -4 5 2 2733.76 2775.14 72.11 o -3 5 2 2233.89 2438.70 107.10 o -2 5 2 7523.97 8252.10 376.76 o -1 5 2 56.96 57.83 7.02 o 0 5 2 17576.79 19500.97 635.74 o 1 5 2 622.65 562.23 15.44 o 2 5 2 2723.85 2957.99 145.16 o 3 5 2 2725.10 2537.75 103.67 o 4 5 2 77.96 78.85 11.36 o 5 5 2 713.03 736.23 39.76 o 6 5 2 85.57 118.03 20.10 o 7 5 2 60.90 73.18 18.27 o -7 6 2 0.45 3.69 12.64 o -6 6 2 407.82 402.31 33.40 o -5 6 2 592.66 541.39 35.88 o -4 6 2 727.30 678.14 28.52 o -3 6 2 3102.73 2959.00 185.37 o -2 6 2 152.57 206.43 12.10 o -1 6 2 6111.43 6643.51 230.26 o 0 6 2 6981.08 7919.57 167.89 o 1 6 2 3120.91 3237.07 73.59 o 2 6 2 7849.55 7840.42 564.68 o 3 6 2 73.31 61.97 10.93 o 4 6 2 4336.30 4415.87 94.08 o 5 6 2 232.55 222.05 24.63 o 6 6 2 452.97 467.63 36.16 o 7 6 2 303.32 318.48 33.14 o -7 7 2 332.02 300.28 33.65 o -6 7 2 154.60 172.74 23.95 o -5 7 2 869.01 823.82 45.86 o -4 7 2 1698.85 1600.63 63.11 o -3 7 2 1076.01 993.78 62.70 o -2 7 2 2848.91 2981.86 118.22 o -1 7 2 172.70 148.86 11.43 o 0 7 2 2080.16 2051.35 36.85 o 1 7 2 1846.46 1891.73 33.47 o 2 7 2 52.30 62.72 10.71 o 3 7 2 2552.04 2575.17 70.61 o 4 7 2 542.33 510.35 34.67 o 5 7 2 542.18 528.38 37.45 o 6 7 2 435.95 410.25 35.44 o 7 7 2 23.93 37.89 17.97 o -7 8 2 8.04 17.60 16.73 o -6 8 2 37.14 34.81 15.20 o -5 8 2 264.07 260.87 39.30 o -4 8 2 3.84 8.46 11.18 o -3 8 2 602.93 555.47 27.34 o -2 8 2 662.47 621.78 27.32 o -1 8 2 248.91 265.78 15.39 o 0 8 2 1798.62 1961.31 57.87 o 1 8 2 8.38 2.87 8.52 o 2 8 2 1178.51 1236.79 37.71 o 3 8 2 115.75 88.96 16.80 o 4 8 2 361.17 343.76 29.75 o 5 8 2 58.43 74.18 17.67 o 6 8 2 61.24 64.45 19.12 o -6 9 2 38.08 46.66 18.34 o -5 9 2 9.42 22.18 13.65 o -4 9 2 69.04 70.98 17.59 o -3 9 2 285.16 326.75 28.54 o -2 9 2 122.64 117.55 15.26 o -1 9 2 162.87 152.72 13.60 o 0 9 2 2.40 0.00 7.45 o 1 9 2 32.35 21.48 9.74 o 2 9 2 22.81 11.33 11.60 o 3 9 2 17.78 30.26 12.99 o 4 9 2 23.06 18.03 11.73 o 5 9 2 2.60 24.02 14.00 o 6 9 2 7.71 4.43 16.01 o -5 10 2 8.49 7.22 15.04 o -4 10 2 0.38 5.45 11.97 o -3 10 2 15.28 24.19 13.33 o -2 10 2 98.10 79.94 14.28 o -1 10 2 1.53 8.12 9.41 o 0 10 2 558.34 513.05 26.77 o 1 10 2 65.36 55.30 12.02 o 2 10 2 401.50 382.21 32.35 o 3 10 2 384.09 339.90 31.10 o 4 10 2 213.11 212.62 26.26 o 5 10 2 123.99 113.59 23.46 o -5 11 2 38.49 50.62 21.34 o -4 11 2 546.35 537.13 82.57 o -3 11 2 3.18 14.71 12.99 o -2 11 2 640.20 560.38 31.01 o -1 11 2 475.37 487.19 28.38 o 0 11 2 412.08 391.15 25.26 o 1 11 2 616.58 674.59 41.04 o 2 11 2 27.00 31.95 15.07 o 3 11 2 397.49 407.36 35.68 o 4 11 2 142.28 149.94 24.92 o -4 12 2 57.13 81.45 21.67 o -3 12 2 795.12 813.61 50.92 o -2 12 2 86.78 87.04 19.08 o -1 12 2 814.37 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