#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/01/2200100.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_2200100_Fobs loop_ _publ_author_name 'Mahmoudkhani, Amir H.' 'Langer, Vratislav' _publ_section_title ; On the reaction of nickel(II) ions with thiolacetic acid ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m92 _journal_page_last m94 _journal_volume 57 _journal_year 2001 _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 92.500 _cell_angle_gamma 90.000 _cell_length_a 5.3169 _cell_length_b 6.1524 _cell_length_c 15.9722 _exptl_crystal_F_000 308.00 _reflns_d_resolution_high 0.8201 _[local]_cod_data_source_file bt6010Isup2.hkl _[local]_cod_data_source_block BMN #BEGIN Tags that were not found in dictionaries: _shelx_title ' r in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 110.80 _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 0 402.36 473.73 18.99 o 4 0 0 66.68 56.83 4.88 o 6 0 0 8.74 2.81 4.85 o 1 1 0 1907.62 2006.01 45.38 o 2 1 0 1274.32 1278.83 29.02 o 3 1 0 2834.93 2772.52 61.09 o 4 1 0 45.38 38.40 3.38 o 5 1 0 116.29 113.42 5.39 o 6 1 0 52.19 48.11 4.78 o 0 2 0 6.38 12.50 2.28 o 1 2 0 8.37 6.29 1.55 o 2 2 0 2152.08 2167.59 44.56 o 3 2 0 121.52 104.67 4.12 o 4 2 0 3.48 6.56 2.65 o 5 2 0 43.24 39.08 4.38 o 6 2 0 323.35 335.94 12.19 o 1 3 0 30.98 29.76 2.20 o 2 3 0 400.14 462.12 11.33 o 3 3 0 1284.32 1304.27 48.37 o 4 3 0 20.05 21.05 3.51 o 5 3 0 294.82 300.40 11.10 o 0 4 0 3540.22 3759.22 94.93 o 1 4 0 8.69 9.39 2.14 o 2 4 0 31.38 29.58 3.05 o 3 4 0 5.23 5.10 2.97 o 4 4 0 147.87 144.84 8.25 o 5 4 0 16.86 19.42 4.96 o 1 5 0 165.87 180.49 6.39 o 2 5 0 2.00 0.46 4.00 o 3 5 0 425.30 398.73 15.29 o 4 5 0 89.44 74.39 6.78 o 0 6 0 474.10 485.66 21.56 o 1 6 0 17.66 28.00 4.83 o 2 6 0 483.67 529.43 22.34 o 3 6 0 4.09 4.46 5.31 o 1 7 0 101.95 109.34 8.40 o 2 7 0 3.46 5.97 4.80 o -5 0 1 17.02 19.87 4.93 o -3 0 1 5862.65 5792.76 171.63 o -1 0 1 9247.84 8934.00 249.00 o 1 0 1 191.32 206.62 22.52 o 3 0 1 1124.78 1198.70 46.31 o 5 0 1 50.12 44.70 5.22 o -6 1 1 179.18 192.05 9.68 o -5 1 1 1.53 -1.00 2.63 o -4 1 1 571.16 550.26 14.63 o -3 1 1 1393.40 1325.92 30.37 o -2 1 1 163.37 147.62 5.32 o -1 1 1 5352.77 5523.39 159.03 o 0 1 1 7806.95 8135.28 150.94 o 1 1 1 207.08 213.18 5.41 o 2 1 1 5936.90 6256.47 127.27 o 3 1 1 940.01 1044.07 23.23 o 4 1 1 6.34 7.33 2.37 o 5 1 1 118.58 105.99 5.25 o 6 1 1 15.96 13.39 3.55 o -6 2 1 14.02 9.19 4.46 o -5 2 1 76.34 80.93 5.42 o -4 2 1 162.07 172.74 6.76 o -3 2 1 562.81 528.80 18.27 o -2 2 1 260.77 280.32 7.46 o -1 2 1 1839.29 1975.80 37.82 o 0 2 1 1273.37 1341.07 26.16 o 1 2 1 291.37 336.78 9.54 o 2 2 1 998.01 1029.90 22.21 o 3 2 1 675.22 712.73 27.30 o 4 2 1 6.37 4.28 2.86 o 5 2 1 1088.33 1089.65 29.30 o 6 2 1 0.01 -2.01 4.25 o -5 3 1 27.69 16.78 6.78 o -4 3 1 223.88 234.78 9.10 o -3 3 1 266.02 259.31 10.75 o -2 3 1 154.32 149.51 5.18 o -1 3 1 1310.24 1299.78 33.28 o 0 3 1 609.45 572.04 12.28 o 1 3 1 585.93 617.07 13.17 o 2 3 1 1255.29 1244.59 25.02 o 3 3 1 56.89 62.19 4.21 o 4 3 1 244.19 260.75 8.79 o 5 3 1 97.18 83.92 5.65 o -5 4 1 7.10 9.69 4.48 o -4 4 1 13.50 12.09 3.93 o -3 4 1 617.64 608.57 18.18 o -2 4 1 265.03 242.81 8.18 o -1 4 1 944.00 936.23 26.90 o 0 4 1 86.78 81.82 3.63 o 1 4 1 61.09 63.16 3.28 o 2 4 1 364.00 352.81 12.69 o 3 4 1 509.47 491.98 20.84 o 4 4 1 7.70 3.72 4.02 o 5 4 1 114.00 99.58 9.48 o -4 5 1 37.55 31.89 5.59 o -3 5 1 35.56 33.30 5.19 o -2 5 1 154.03 148.00 9.37 o -1 5 1 58.21 59.57 4.31 o 0 5 1 1157.34 1270.38 27.74 o 1 5 1 748.14 739.36 17.28 o 2 5 1 645.61 617.40 16.37 o 3 5 1 19.90 21.29 4.92 o 4 5 1 12.19 13.17 4.89 o -3 6 1 235.29 240.62 11.97 o -2 6 1 38.82 47.66 5.99 o -1 6 1 528.50 581.62 17.85 o 0 6 1 0.91 -0.69 3.47 o 1 6 1 125.78 130.08 6.33 o 2 6 1 11.64 11.12 4.49 o 3 6 1 6.06 2.01 4.24 o -2 7 1 15.87 11.07 6.14 o -1 7 1 45.05 47.31 6.22 o 0 7 1 101.54 103.29 7.20 o 1 7 1 128.16 154.65 9.62 o 2 7 1 102.42 97.37 7.88 o -6 0 2 7.08 3.20 5.05 o -4 0 2 3421.88 3398.75 129.61 o -2 0 2 270.10 260.37 11.43 o 0 0 2 4720.48 4110.63 102.28 o 2 0 2 207.57 221.46 16.40 o 4 0 2 602.34 562.10 16.90 o 6 0 2 1.01 0.04 4.13 o -6 1 2 15.86 22.29 4.33 o -5 1 2 53.06 49.33 4.07 o -4 1 2 0.69 1.47 2.35 o -3 1 2 1497.07 1457.79 29.12 o -2 1 2 18.16 19.02 2.14 o -1 1 2 12275.87 11872.28 219.15 o 0 1 2 31.67 34.96 2.25 o 1 1 2 165.39 187.41 5.91 o 2 1 2 1890.10 2033.39 57.99 o 3 1 2 54.95 59.98 3.27 o 4 1 2 173.85 166.97 5.89 o 5 1 2 296.08 281.24 8.59 o 6 1 2 7.77 4.76 3.86 o -6 2 2 171.61 176.17 8.48 o -5 2 2 16.63 19.27 3.76 o -4 2 2 253.89 233.49 7.23 o -3 2 2 43.35 36.88 3.25 o -2 2 2 1196.20 1232.13 26.25 o -1 2 2 371.18 373.56 9.12 o 0 2 2 675.80 671.87 14.84 o 1 2 2 828.27 892.97 18.05 o 2 2 2 8595.99 8423.96 167.78 o 3 2 2 70.13 74.63 3.96 o 4 2 2 211.74 227.56 8.59 o 5 2 2 0.00 1.47 3.14 o 6 2 2 9.08 4.54 4.82 o -5 3 2 9.06 4.78 3.59 o -4 3 2 9.37 7.27 3.27 o -3 3 2 94.38 89.50 4.74 o -2 3 2 1.61 1.49 2.25 o -1 3 2 1522.15 1390.80 40.31 o 0 3 2 169.08 211.64 5.86 o 1 3 2 2299.48 2351.88 45.11 o 2 3 2 74.84 74.12 3.45 o 3 3 2 605.54 628.58 14.88 o 4 3 2 187.35 190.07 7.32 o 5 3 2 452.00 428.82 16.87 o -5 4 2 40.72 44.69 5.02 o -4 4 2 507.74 526.18 16.84 o -3 4 2 0.77 2.69 3.27 o -2 4 2 152.77 148.26 5.63 o -1 4 2 337.02 359.58 9.57 o 0 4 2 1209.27 1138.81 23.05 o 1 4 2 643.20 649.34 21.18 o 2 4 2 851.31 816.35 20.46 o 3 4 2 0.02 2.30 3.19 o 4 4 2 550.52 519.57 16.38 o 5 4 2 37.89 35.38 6.84 o -4 5 2 3.00 2.55 4.30 o -3 5 2 419.54 430.58 17.70 o -2 5 2 47.32 39.97 5.02 o -1 5 2 1286.62 1339.98 38.56 o 0 5 2 119.72 132.66 5.43 o 1 5 2 59.18 56.51 3.77 o 2 5 2 8.58 11.37 3.03 o 3 5 2 3.86 4.05 3.53 o 4 5 2 65.43 54.10 7.08 o -3 6 2 1.32 -2.27 4.28 o -2 6 2 524.88 587.54 28.51 o -1 6 2 6.35 7.83 4.54 o 0 6 2 5.08 4.91 3.26 o 1 6 2 12.40 15.85 3.35 o 2 6 2 317.14 302.72 10.42 o 3 6 2 19.14 11.58 4.86 o -2 7 2 0.14 -0.95 4.43 o -1 7 2 172.73 190.88 10.60 o 0 7 2 69.13 79.41 8.04 o 1 7 2 58.78 66.00 6.27 o 2 7 2 0.81 3.14 4.83 o -5 0 3 300.43 292.69 14.63 o -3 0 3 446.80 457.29 18.54 o -1 0 3 10760.38 9232.80 228.01 o 1 0 3 1148.95 1349.62 38.56 o 3 0 3 2.96 4.02 2.76 o 5 0 3 51.23 52.38 4.84 o -6 1 3 33.17 30.70 4.53 o -5 1 3 0.80 -0.20 2.79 o -4 1 3 948.78 962.09 23.32 o -3 1 3 143.27 142.69 5.34 o -2 1 3 2716.70 2377.14 48.45 o -1 1 3 9864.90 9375.71 188.10 o 0 1 3 15.05 20.32 1.79 o 1 1 3 181.39 190.28 11.22 o 2 1 3 645.21 691.10 15.70 o 3 1 3 7.16 6.57 2.08 o 4 1 3 858.31 809.76 21.06 o 5 1 3 93.12 87.40 4.45 o 6 1 3 37.82 38.94 6.67 o -6 2 3 5.29 6.51 4.41 o -5 2 3 130.71 132.14 6.87 o -4 2 3 39.03 42.68 4.16 o -3 2 3 24.76 27.34 2.40 o -2 2 3 469.15 488.82 12.92 o -1 2 3 844.54 801.54 17.51 o 0 2 3 637.75 622.82 13.92 o 1 2 3 11497.49 12036.29 223.40 o 2 2 3 59.31 83.16 3.64 o 3 2 3 21.37 22.41 2.62 o 4 2 3 90.32 76.43 4.95 o 5 2 3 344.39 314.76 13.52 o 6 2 3 3.98 6.65 4.76 o -5 3 3 23.22 20.70 4.29 o -4 3 3 261.78 244.93 11.22 o -3 3 3 520.43 516.40 20.75 o -2 3 3 1382.51 1400.14 29.93 o -1 3 3 712.47 659.25 15.58 o 0 3 3 413.71 383.37 9.50 o 1 3 3 202.21 202.64 6.15 o 2 3 3 2102.09 1923.25 37.56 o 3 3 3 133.65 131.94 4.96 o 4 3 3 1303.06 1309.85 38.19 o 5 3 3 21.83 19.09 5.09 o -5 4 3 33.08 38.25 5.21 o -4 4 3 39.11 32.60 4.48 o -3 4 3 43.36 41.07 4.62 o -2 4 3 250.66 249.47 7.68 o -1 4 3 1727.25 1620.29 41.57 o 0 4 3 177.20 173.74 5.78 o 1 4 3 802.72 803.32 18.22 o 2 4 3 96.87 89.39 4.27 o 3 4 3 529.10 529.34 20.04 o 4 4 3 133.01 140.24 9.21 o 5 4 3 9.18 9.21 5.55 o -4 5 3 231.51 240.64 11.88 o -3 5 3 230.81 234.32 11.37 o -2 5 3 481.93 522.71 16.52 o -1 5 3 10.31 11.03 2.85 o 0 5 3 3.47 2.70 2.42 o 1 5 3 234.85 241.31 7.60 o 2 5 3 94.85 90.17 4.78 o 3 5 3 57.72 52.92 5.17 o 4 5 3 186.47 163.19 11.32 o -3 6 3 49.16 60.18 9.19 o -2 6 3 29.09 30.73 5.36 o -1 6 3 105.37 109.26 6.63 o 0 6 3 0.30 1.15 2.68 o 1 6 3 315.76 321.74 9.71 o 2 6 3 0.72 1.97 3.53 o 3 6 3 71.37 62.95 6.61 o -2 7 3 76.30 75.75 7.29 o -1 7 3 0.51 -2.22 4.21 o 0 7 3 19.88 19.85 4.67 o 1 7 3 50.93 60.49 5.44 o 2 7 3 22.40 12.66 5.44 o -6 0 4 30.13 30.18 6.46 o -4 0 4 1499.99 1585.19 56.67 o -2 0 4 155.84 155.90 5.88 o 0 0 4 30.10 33.44 2.84 o 2 0 4 1282.75 1573.78 48.61 o 4 0 4 1910.47 2218.22 116.74 o 6 0 4 332.88 279.72 16.85 o -6 1 4 0.00 -1.35 4.25 o -5 1 4 460.04 483.87 15.45 o -4 1 4 89.42 99.44 4.91 o -3 1 4 273.41 264.52 8.08 o -2 1 4 1285.28 1182.03 33.35 o -1 1 4 64.62 55.27 2.64 o 0 1 4 213.48 218.50 6.48 o 1 1 4 3979.49 4125.68 77.64 o 2 1 4 18.77 14.41 2.11 o 3 1 4 1050.42 1137.82 27.08 o 4 1 4 1089.52 1075.08 24.32 o 5 1 4 11.96 8.51 3.22 o 6 1 4 13.49 9.09 5.02 o -6 2 4 22.43 22.07 4.59 o -5 2 4 0.01 -3.67 3.67 o -4 2 4 53.63 53.01 4.54 o -3 2 4 24.24 21.08 2.58 o -2 2 4 7497.00 7164.30 144.50 o -1 2 4 268.77 309.00 7.96 o 0 2 4 1255.24 1190.73 30.70 o 1 2 4 97.70 120.30 4.04 o 2 2 4 1023.74 1017.20 21.13 o 3 2 4 229.25 230.68 6.91 o 4 2 4 336.29 324.35 11.47 o 5 2 4 34.06 30.82 5.27 o 6 2 4 44.06 38.68 7.50 o -5 3 4 153.66 163.80 8.09 o -4 3 4 0.00 0.94 2.94 o -3 3 4 38.44 36.92 3.65 o -2 3 4 334.34 336.43 8.95 o -1 3 4 1194.15 1179.51 47.66 o 0 3 4 199.53 202.91 6.36 o 1 3 4 5319.10 5263.09 105.61 o 2 3 4 73.44 65.29 3.27 o 3 3 4 607.59 652.93 14.48 o 4 3 4 316.06 301.91 30.21 o -5 4 4 5.19 6.83 4.10 o -4 4 4 294.41 316.11 11.96 o -3 4 4 39.85 42.01 3.55 o -2 4 4 597.78 579.11 15.68 o -1 4 4 59.88 58.70 3.63 o 0 4 4 2033.57 1965.71 57.62 o 1 4 4 1.02 1.90 2.36 o 2 4 4 1.33 1.93 2.55 o 3 4 4 131.84 140.36 6.56 o 4 4 4 464.27 474.51 31.33 o 5 4 4 0.13 -0.02 5.43 o -4 5 4 9.91 9.98 4.80 o -3 5 4 245.29 264.41 10.81 o -2 5 4 7.54 4.54 3.03 o -1 5 4 22.56 18.74 3.24 o 0 5 4 225.68 245.00 10.51 o 1 5 4 481.70 491.53 12.56 o 2 5 4 209.75 217.10 10.94 o 3 5 4 196.87 188.22 9.25 o 4 5 4 3.70 5.61 5.08 o -3 6 4 1.70 7.86 4.87 o -2 6 4 382.36 402.76 13.84 o -1 6 4 24.76 23.07 4.15 o 0 6 4 43.65 42.46 3.97 o 1 6 4 2.99 5.18 3.09 o 2 6 4 13.93 17.08 3.99 o 3 6 4 12.86 19.32 6.59 o -1 7 4 3.61 8.44 4.17 o 0 7 4 17.82 23.35 4.79 o 1 7 4 88.48 96.02 6.30 o -5 0 5 239.37 259.19 15.59 o -3 0 5 412.22 378.58 14.13 o -1 0 5 35.69 47.53 3.23 o 1 0 5 313.29 398.76 21.28 o 3 0 5 7120.38 7672.14 216.18 o 5 0 5 57.27 52.95 10.16 o -6 1 5 71.47 75.29 5.57 o -5 1 5 162.78 178.31 7.98 o -4 1 5 31.46 30.16 3.37 o -3 1 5 83.22 91.01 3.91 o -2 1 5 1206.31 1038.44 19.55 o -1 1 5 133.47 118.39 3.57 o 0 1 5 3288.78 3526.86 69.29 o 1 1 5 2995.88 3411.62 72.59 o 2 1 5 2.46 5.31 1.89 o 3 1 5 10.83 10.09 2.18 o 4 1 5 202.65 204.78 8.61 o 5 1 5 10.86 5.09 3.87 o 6 1 5 353.72 342.76 14.40 o -6 2 5 0.10 -4.39 4.39 o -5 2 5 200.66 206.49 9.00 o -4 2 5 217.28 203.97 8.46 o -3 2 5 1804.22 1696.75 39.36 o -2 2 5 69.53 72.24 3.53 o -1 2 5 4.01 8.08 1.59 o 0 2 5 502.40 483.95 12.41 o 1 2 5 4277.36 4461.68 97.70 o 2 2 5 533.20 579.54 23.07 o 3 2 5 211.76 204.67 6.10 o 4 2 5 26.86 23.77 3.56 o 5 2 5 116.24 101.75 9.09 o -5 3 5 38.24 42.25 4.94 o -4 3 5 11.33 13.45 3.67 o -3 3 5 79.74 68.59 4.52 o -2 3 5 1865.41 1867.66 57.47 o -1 3 5 350.43 344.06 10.50 o 0 3 5 6014.85 5939.32 111.16 o 1 3 5 307.01 291.50 7.98 o 2 3 5 285.80 304.54 9.31 o 3 3 5 8.25 4.85 2.45 o 4 3 5 13.83 12.30 4.70 o 5 3 5 14.78 12.20 8.54 o -5 4 5 128.89 138.11 8.14 o -4 4 5 105.15 99.11 6.51 o -3 4 5 354.74 335.51 10.79 o -2 4 5 51.98 54.66 4.19 o -1 4 5 534.98 581.67 21.89 o 0 4 5 12.62 11.82 2.61 o 1 4 5 160.29 166.07 5.85 o 2 4 5 171.48 180.54 6.28 o 3 4 5 1860.82 1696.29 40.53 o 4 4 5 55.28 56.58 6.50 o 5 4 5 18.71 13.91 5.23 o -4 5 5 47.16 50.63 6.57 o -3 5 5 240.69 248.75 9.27 o -2 5 5 105.86 98.94 5.64 o -1 5 5 195.31 176.03 7.04 o 0 5 5 238.97 239.37 9.97 o 1 5 5 35.68 36.25 3.38 o 2 5 5 39.61 38.63 3.76 o 3 5 5 91.71 81.93 6.63 o 4 5 5 67.91 74.03 8.53 o -3 6 5 90.92 110.15 8.63 o -2 6 5 13.86 16.20 4.10 o -1 6 5 67.59 79.44 5.42 o 0 6 5 2.60 1.73 3.15 o 1 6 5 184.09 184.57 6.98 o 2 6 5 8.32 8.25 3.47 o 3 6 5 76.80 81.43 6.99 o -1 7 5 19.60 15.17 4.51 o 0 7 5 135.94 146.42 8.10 o 1 7 5 0.19 2.94 4.20 o -6 0 6 67.02 66.69 9.97 o -4 0 6 262.61 286.69 11.94 o -2 0 6 742.68 701.38 23.83 o 0 0 6 8682.26 8151.27 202.10 o 2 0 6 2535.17 2885.57 73.73 o 4 0 6 64.97 78.38 8.21 o 6 0 6 184.90 171.26 13.92 o -6 1 6 0.04 0.89 3.79 o -5 1 6 21.71 24.77 3.86 o -4 1 6 1.04 1.14 2.61 o -3 1 6 904.14 842.03 20.64 o -2 1 6 612.03 565.90 11.45 o -1 1 6 554.72 490.18 10.16 o 0 1 6 2304.98 2385.27 43.00 o 1 1 6 282.37 309.18 11.42 o 2 1 6 19.28 22.52 2.42 o 3 1 6 2357.44 2404.70 66.36 o 4 1 6 307.01 336.11 11.06 o 5 1 6 476.30 478.52 17.17 o 6 1 6 84.31 89.48 11.50 o -6 2 6 122.89 129.94 16.56 o -5 2 6 12.70 10.71 3.78 o -4 2 6 0.98 3.28 2.75 o -3 2 6 3.21 6.79 3.16 o -2 2 6 1434.73 1303.50 29.79 o -1 2 6 240.92 227.67 7.42 o 0 2 6 2825.85 2578.85 57.84 o 1 2 6 759.34 863.36 28.87 o 2 2 6 1379.21 1416.17 28.77 o 3 2 6 126.23 120.09 5.58 o 4 2 6 2.10 5.85 2.95 o 5 2 6 42.07 41.53 5.52 o -5 3 6 128.81 149.23 9.43 o -4 3 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