#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:28:50 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180785 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/16/2011675.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_2011675_Fobs loop_ _publ_author_name 'Sch\"urmann, Markus' 'Huber, Friedo' 'Barbieri, Renato' _publ_section_title ; (2-Chlorobenzyl)tris(2-pyridinethiolato)tin(IV) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 40 _journal_page_last 41 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 80.260 _cell_angle_beta 77.180 _cell_angle_gamma 74.820 _cell_length_a 7.7250 _cell_length_b 10.3210 _cell_length_c 15.5480 _exptl_crystal_F_000 572.00 _reflns_d_resolution_high 0.8393 _cod_data_source_file av1054Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NIC352 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 218.07 _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 4180.97 4327.49 64.51 o 2 0 0 10866.09 11538.75 262.75 o 3 0 0 3172.99 2878.20 80.44 o 4 0 0 45.19 22.46 50.22 o 5 0 0 5495.81 5414.23 126.99 o 6 0 0 1458.85 1414.81 79.62 o 7 0 0 490.27 363.40 67.78 o 8 0 0 214.31 277.24 65.33 o -8 1 0 77.98 71.05 68.60 o -7 1 0 2.01 2.04 62.47 o -6 1 0 1225.57 1246.58 76.35 o -5 1 0 357.27 356.05 61.25 o -4 1 0 4001.06 4032.09 89.42 o -3 1 0 1392.92 1451.55 56.76 o -2 1 0 1570.27 1477.10 168.84 o -1 1 0 12696.14 12960.87 341.96 o 0 1 0 9100.79 8668.90 80.44 o 1 1 0 2870.46 3049.97 86.15 o 2 1 0 984.58 1252.94 149.65 o 3 1 0 561.85 608.79 44.91 o 4 1 0 13141.95 13400.43 208.24 o 5 1 0 4833.97 5109.22 107.79 o 6 1 0 146.02 204.97 57.98 o 7 1 0 4116.53 4197.87 111.88 o 8 1 0 14.07 22.87 62.06 o -8 2 0 106.68 125.35 70.64 o -7 2 0 110.75 141.28 62.47 o -6 2 0 28.57 12.25 60.84 o -5 2 0 100.61 73.09 59.61 o -4 2 0 1542.19 1515.25 67.37 o -3 2 0 92.78 63.29 51.45 o -2 2 0 1222.32 1315.00 32.72 o 0 2 0 3053.96 3071.79 39.99 o 1 2 0 4394.52 4505.11 170.47 o 2 2 0 789.39 858.68 42.46 o 3 2 0 5428.86 4906.29 98.40 o 4 2 0 3682.66 3698.50 87.38 o 5 2 0 6.63 -4.49 48.18 o 6 2 0 1521.19 1465.84 75.54 o 7 2 0 907.77 887.67 71.05 o 8 2 0 982.48 1072.23 82.48 o -7 3 0 597.20 499.78 77.58 o -6 3 0 1202.92 1200.03 81.66 o -5 3 0 60.47 99.22 57.98 o -4 3 0 4842.54 5048.79 115.96 o -3 3 0 54.88 35.93 46.96 o -2 3 0 1811.89 1897.63 50.34 o -1 3 0 418.20 402.06 57.98 o 0 3 0 43.98 0.25 30.72 o 1 3 0 2590.68 2639.83 50.46 o 2 3 0 13.94 49.14 23.95 o 3 3 0 2976.83 3086.85 82.07 o 4 3 0 115.81 107.39 49.00 o 5 3 0 2550.48 2588.71 83.70 o 6 3 0 46.30 -11.84 54.71 o 7 3 0 211.55 185.78 55.12 o 8 3 0 1087.62 1117.14 80.85 o -7 4 0 375.64 224.16 75.54 o -6 4 0 7.64 33.48 66.56 o -5 4 0 352.36 361.77 68.19 o -4 4 0 1777.18 1706.75 83.70 o -3 4 0 677.21 660.65 59.61 o -2 4 0 8341.15 8662.81 115.14 o -1 4 0 919.78 952.50 58.80 o 0 4 0 5333.08 5312.74 119.23 o 1 4 0 102.70 37.53 29.76 o 2 4 0 2.64 104.12 28.80 o 3 4 0 12503.73 13095.42 207.42 o 4 4 0 347.11 327.47 49.41 o 5 4 0 481.24 498.96 60.84 o 6 4 0 2.18 6.12 58.80 o 7 4 0 28.66 43.28 52.67 o 8 4 0 66.51 67.37 57.57 o -7 5 0 216.27 186.60 75.95 o -6 5 0 1703.90 1683.07 93.50 o -5 5 0 1497.33 1523.01 87.38 o -4 5 0 129.78 117.19 65.74 o -3 5 0 2774.41 2939.45 92.28 o -2 5 0 3933.17 4119.13 168.22 o -1 5 0 4406.79 4339.06 164.55 o 0 5 0 6360.88 6648.19 113.51 o 1 5 0 606.31 487.35 42.03 o 2 5 0 2624.88 2672.85 58.54 o 3 5 0 9733.29 10242.94 165.37 o 4 5 0 165.76 213.14 52.26 o 5 5 0 2511.73 2470.29 89.83 o 6 5 0 107.43 75.95 57.16 o 7 5 0 1975.39 2011.35 90.24 o 8 5 0 62.07 64.11 55.94 o -6 6 0 1173.38 1139.19 95.55 o -5 6 0 15.26 22.46 66.56 o -4 6 0 1088.76 1028.95 83.30 o -3 6 0 276.96 264.59 65.33 o -2 6 0 71.41 73.26 41.50 o -1 6 0 3301.49 3501.85 68.53 o 0 6 0 320.41 289.46 36.80 o 1 6 0 4336.91 4415.62 271.32 o 2 6 0 4958.94 4923.43 79.97 o 3 6 0 44.24 77.58 51.86 o 4 6 0 3263.98 3573.56 94.32 o 5 6 0 306.82 327.47 66.56 o 6 6 0 2135.48 2068.51 88.20 o 7 6 0 2526.39 2592.79 96.36 o 8 6 0 18.91 -3.67 58.39 o -5 7 0 76.86 109.43 72.27 o -4 7 0 1992.64 2231.02 103.30 o -3 7 0 0.28 -0.41 60.84 o -2 7 0 431.20 370.19 50.33 o -1 7 0 1143.14 1080.76 108.20 o 0 7 0 767.08 690.27 91.67 o 1 7 0 3017.05 2960.09 108.82 o 2 7 0 698.81 718.92 47.74 o 3 7 0 1237.61 1290.68 76.35 o 4 7 0 278.37 320.53 64.92 o 5 7 0 967.42 1004.86 75.54 o 6 7 0 2399.59 2151.81 92.69 o 7 7 0 279.13 339.31 63.70 o 8 7 0 494.38 431.59 69.82 o -5 8 0 261.37 211.51 85.75 o -4 8 0 772.40 864.81 91.46 o -3 8 0 416.97 385.86 73.90 o -2 8 0 1214.01 1267.57 140.87 o -1 8 0 5.52 30.84 44.60 o 0 8 0 2322.36 2326.31 67.07 o 1 8 0 3437.03 3441.86 72.23 o 2 8 0 351.49 393.14 47.19 o 3 8 0 4311.56 4571.88 122.90 o 4 8 0 2483.75 2533.17 96.36 o 5 8 0 1179.73 1146.14 84.11 o 6 8 0 528.79 543.06 66.56 o 7 8 0 1.12 -29.81 62.06 o -4 9 0 12.58 -20.82 80.03 o -3 9 0 2074.18 2166.92 108.20 o -2 9 0 437.42 458.80 55.83 o -1 9 0 700.52 711.10 83.09 o 0 9 0 822.79 792.93 57.31 o 1 9 0 289.71 275.67 75.13 o 2 9 0 1294.90 1296.82 60.28 o 3 9 0 996.16 1145.32 86.15 o 4 9 0 1009.13 990.57 81.66 o 5 9 0 1093.54 1200.03 83.70 o 6 9 0 430.05 340.53 69.00 o 7 9 0 533.16 496.10 73.50 o -3 10 0 708.34 690.46 92.28 o -2 10 0 182.59 155.94 57.22 o -1 10 0 718.04 798.28 99.83 o 0 10 0 0.70 6.99 51.24 o 1 10 0 951.07 913.96 113.92 o 2 10 0 997.23 1023.23 79.21 o 3 10 0 19.68 -10.21 70.64 o 4 10 0 2213.45 2263.69 108.20 o 5 10 0 650.05 614.10 79.62 o 6 10 0 216.70 218.86 73.90 o -1 11 0 568.73 569.70 64.10 o 0 11 0 447.90 345.68 60.47 o 1 11 0 707.39 623.52 68.19 o 2 11 0 128.08 135.97 73.50 o 3 11 0 285.71 335.63 77.17 o 4 11 0 481.07 510.80 83.30 o 5 11 0 8.42 -36.75 76.76 o 1 12 0 873.67 927.53 102.08 o 2 12 0 4.12 45.73 80.85 o 3 12 0 399.32 249.07 91.87 o -5 -11 1 743.89 722.71 91.05 o -4 -11 1 256.48 322.98 80.85 o -3 -11 1 294.70 293.99 81.66 o -2 -11 1 677.00 654.53 79.62 o -1 -11 1 286.60 262.22 55.23 o 0 -11 1 60.11 88.50 55.58 o 1 -11 1 200.74 226.08 59.56 o -6 -10 1 36.96 49.00 72.68 o -5 -10 1 2151.93 2006.45 106.57 o -4 -10 1 212.73 131.89 72.68 o -3 -10 1 3616.26 3939.81 121.68 o -2 -10 1 1089.16 1052.22 81.66 o -1 -10 1 206.92 184.38 50.89 o 0 -10 1 443.03 478.14 55.43 o 1 -10 1 171.46 137.65 52.22 o 2 -10 1 982.87 942.79 67.09 o 3 -10 1 323.07 318.48 89.01 o -7 -9 1 439.38 519.78 76.35 o -6 -9 1 1150.44 1116.74 85.75 o -5 -9 1 1.10 19.19 69.82 o -4 -9 1 2461.76 2395.17 103.71 o -3 -9 1 5040.64 5362.38 139.64 o -2 -9 1 80.54 50.13 46.49 o -1 -9 1 2994.11 2963.34 75.61 o 0 -9 1 473.21 412.42 53.28 o 1 -9 1 419.01 454.96 54.28 o 2 -9 1 3836.55 4051.24 87.77 o 3 -9 1 69.24 41.24 70.64 o 4 -9 1 1438.19 1524.64 105.34 o -7 -8 1 774.20 930.95 81.66 o -6 -8 1 41.77 66.96 60.02 o -5 -8 1 751.62 729.25 75.95 o -4 -8 1 1612.75 1596.10 88.20 o -3 -8 1 0.79 -42.46 69.82 o -2 -8 1 3875.96 3722.59 77.43 o -1 -8 1 43.50 72.09 44.70 o 0 -8 1 3197.70 3270.48 92.07 o 1 -8 1 3321.71 3506.71 175.37 o 2 -8 1 331.44 332.77 50.34 o 3 -8 1 2660.79 2875.75 110.65 o 4 -8 1 1816.75 1948.06 105.34 o 5 -8 1 35.63 8.17 75.54 o -8 -7 1 40.81 55.94 59.21 o -7 -7 1 462.32 461.80 64.92 o -6 -7 1 25.95 24.91 59.61 o -5 -7 1 2116.02 2136.70 89.83 o -4 -7 1 97.02 127.39 63.70 o -3 -7 1 324.93 273.57 67.78 o -2 -7 1 401.28 400.44 44.28 o -1 -7 1 366.09 352.71 45.40 o 0 -7 1 6288.77 6289.55 210.49 o 1 -7 1 590.48 610.85 111.27 o 2 -7 1 1402.64 1377.25 122.90 o 3 -7 1 265.72 304.60 66.15 o 4 -7 1 70.62 55.94 70.64 o 5 -7 1 754.53 775.79 90.65 o -8 -6 1 26.06 37.56 56.76 o -7 -6 1 718.15 697.81 69.00 o -6 -6 1 68.17 65.33 59.61 o -5 -6 1 3493.74 3228.12 102.89 o -4 -6 1 191.19 186.19 61.66 o -3 -6 1 107.50 135.15 54.71 o -2 -6 1 805.29 808.60 40.81 o -1 -6 1 508.42 496.36 38.12 o 0 -6 1 3938.47 3847.61 68.86 o 1 -6 1 117.27 206.22 39.23 o 2 -6 1 1414.53 1317.35 105.96 o 3 -6 1 497.99 536.52 69.00 o 4 -6 1 616.78 734.15 71.45 o 5 -6 1 813.42 711.28 78.40 o 6 -6 1 0.10 -0.41 69.41 o -8 -5 1 395.95 357.27 68.60 o -7 -5 1 54.25 61.25 55.12 o -6 -5 1 2535.42 2427.83 93.50 o -5 -5 1 2912.16 2724.67 94.73 o -4 -5 1 70.37 19.19 57.57 o -3 -5 1 1794.57 1742.68 66.56 o -2 -5 1 982.55 1151.14 66.96 o -1 -5 1 3601.85 3635.59 74.52 o 0 -5 1 10423.21 10440.61 382.79 o 1 -5 1 97.89 62.20 35.71 o 2 -5 1 1824.59 1792.12 66.56 o 3 -5 1 600.92 645.13 67.78 o 4 -5 1 97.07 77.58 65.74 o 5 -5 1 423.53 477.32 70.64 o 6 -5 1 183.55 135.97 70.23 o 7 -5 1 143.73 223.35 69.41 o -8 -4 1 111.10 117.19 62.06 o -7 -4 1 637.47 632.89 64.11 o -6 -4 1 2286.05 2300.44 88.60 o -5 -4 1 367.38 430.36 60.02 o -4 -4 1 3675.56 3495.98 85.34 o -3 -4 1 2091.69 2217.55 78.80 o -2 -4 1 7296.78 7659.73 129.23 o -1 -4 1 8016.60 7939.74 415.46 o 0 -4 1 263.99 186.40 34.79 o 1 -4 1 788.12 618.35 51.04 o 2 -4 1 132.72 39.72 36.00 o 3 -4 1 1864.66 1911.72 75.13 o 4 -4 1 2274.52 2350.25 90.24 o 5 -4 1 567.63 497.33 73.50 o 6 -4 1 573.41 514.88 76.35 o 7 -4 1 590.79 499.78 77.17 o -8 -3 1 130.71 121.68 63.70 o -7 -3 1 474.29 374.83 62.47 o -6 -3 1 260.37 262.14 59.21 o -5 -3 1 1033.19 988.12 66.56 o -4 -3 1 2825.09 2694.46 72.27 o -3 -3 1 1720.08 1903.15 77.99 o -2 -3 1 25892.03 26706.94 442.00 o -1 -3 1 169.93 105.45 28.06 o 0 -3 1 4186.64 4086.02 205.18 o 1 -3 1 4003.69 4249.04 90.24 o 2 -3 1 353.49 363.92 38.75 o 3 -3 1 14293.27 14916.50 230.29 o 4 -3 1 4141.51 4160.30 109.02 o 5 -3 1 565.41 575.31 71.45 o 6 -3 1 348.98 422.60 66.96 o 7 -3 1 2.95 -8.57 62.47 o -8 -2 1 341.80 514.88 71.05 o -7 -2 1 518.36 572.86 64.11 o -6 -2 1 561.36 573.68 64.92 o -5 -2 1 2358.74 2209.38 76.76 o -4 -2 1 23.65 15.52 47.36 o -3 -2 1 2001.81 2098.73 66.15 o -2 -2 1 11417.92 11427.32 225.59 o -1 -2 1 9718.41 10040.41 161.28 o 0 -2 1 2465.20 2213.31 41.27 o 1 -2 1 1384.43 1776.88 150.06 o 2 -2 1 3441.88 3497.61 150.67 o 3 -2 1 4793.13 4797.27 105.34 o 4 -2 1 155.37 136.38 50.63 o 5 -2 1 3135.02 3243.64 98.00 o 6 -2 1 122.17 82.48 64.51 o 7 -2 1 1797.42 1613.65 86.56 o 8 -2 1 682.64 630.44 84.93 o -8 -1 1 243.68 222.94 65.33 o -7 -1 1 42.24 4.90 57.16 o -6 -1 1 3314.98 3329.79 100.04 o -5 -1 1 1398.45 1503.41 72.68 o -4 -1 1 1128.85 1100.00 61.66 o -3 -1 1 3456.36 3101.14 77.17 o -2 -1 1 1142.16 1222.49 47.77 o -1 -1 1 5723.98 5912.08 64.82 o 0 -1 1 16440.70 16748.68 437.30 o 1 -1 1 236.11 213.00 16.54 o 2 -1 1 12712.84 12322.92 144.54 o 3 -1 1 127.68 227.84 44.51 o 4 -1 1 1468.08 1488.71 60.84 o 5 -1 1 2752.08 2681.39 86.97 o 6 -1 1 2246.47 2182.03 87.38 o 7 -1 1 1040.85 1062.84 77.99 o 8 -1 1 2.95 22.87 70.23 o -8 0 1 2.47 -46.55 67.37 o -7 0 1 162.87 119.23 60.02 o -6 0 1 4003.06 3967.99 117.59 o -5 0 1 1.18 0.82 55.53 o -4 0 1 5255.74 5233.35 112.69 o -3 0 1 1801.97 1964.39 63.29 o -2 0 1 83.41 87.15 29.14 o -1 0 1 8784.95 8927.17 158.83 o 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