#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218886.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_2218886_Fobs loop_ _publ_author_name 'Hao, Lujiang' 'Mu, Chunhua' 'Kong, Binbin' _publ_section_title ; Tricyclohexyl(piperidine-1-dithiocarboxylato-\kS)tin(IV) ; _journal_coeditor_code BI2291 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1035 _journal_volume 64 _journal_year 2008 _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 109.598 _cell_angle_gamma 90.000 _cell_length_a 17.2266 _cell_length_b 7.6757 _cell_length_c 20.8267 _exptl_crystal_F_000 1104.00 _reflns_d_resolution_high 0.8195 _[local]_cod_data_source_file bi2291Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 241.37 _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 78.01 58.04 11.23 o 2 0 0 25638.54 27292.12 496.60 o 3 0 0 11388.58 12208.68 248.58 o 4 0 0 30254.43 31821.34 664.55 o 5 0 0 11710.18 12067.21 216.93 o 6 0 0 10624.04 10940.12 255.08 o 7 0 0 2410.20 2365.02 107.66 o 8 0 0 9.79 20.07 15.91 o 9 0 0 6573.00 6635.79 162.75 o 10 0 0 12188.42 12065.75 251.20 o 11 0 0 2323.58 2167.58 95.86 o 12 0 0 3353.07 3258.58 143.43 o 13 0 0 124.01 69.04 50.29 o 14 0 0 2788.53 2813.14 125.97 o 15 0 0 62.50 95.87 71.39 o 16 0 0 853.11 916.87 95.08 o 17 0 0 15.31 39.70 48.42 o 18 0 0 109.41 100.19 101.75 o 19 0 0 54.87 -26.02 110.34 o 1 1 0 40230.99 40098.99 363.25 o 2 1 0 5094.22 4728.33 60.55 o 3 1 0 15300.63 14381.56 152.87 o 4 1 0 10868.75 10502.22 187.23 o 5 1 0 5116.81 5208.65 85.97 o 6 1 0 27525.52 27002.34 334.04 o 7 1 0 628.66 695.43 32.25 o 8 1 0 8187.81 8242.47 128.39 o 9 1 0 4129.76 4128.36 87.82 o 10 1 0 2396.53 2582.27 71.68 o 11 1 0 3988.92 4065.71 96.03 o 12 1 0 892.70 1078.47 53.16 o 13 1 0 1105.25 1142.24 58.04 o 14 1 0 4.53 -11.69 21.21 o 15 1 0 930.47 990.60 63.83 o 16 1 0 152.75 119.56 68.88 o 17 1 0 428.69 275.09 61.89 o 18 1 0 62.20 8.58 60.80 o 19 1 0 7.51 -28.47 42.76 o 0 2 0 651.77 497.55 35.03 o 1 2 0 1005.80 924.83 25.47 o 2 2 0 10054.66 9361.23 107.32 o 3 2 0 6698.89 6479.36 108.51 o 4 2 0 190.53 233.54 17.29 o 5 2 0 27244.49 27061.56 284.94 o 6 2 0 2824.05 3099.04 62.60 o 7 2 0 9141.20 9097.99 129.13 o 8 2 0 281.83 263.89 26.10 o 9 2 0 2742.88 2706.85 72.20 o 10 2 0 988.26 1076.24 52.34 o 11 2 0 2483.20 2489.16 76.10 o 12 2 0 118.42 108.16 28.67 o 13 2 0 20.92 17.86 28.26 o 14 2 0 305.53 226.72 69.29 o 15 2 0 82.74 98.32 69.04 o 16 2 0 305.64 239.02 56.14 o 17 2 0 122.21 98.07 81.82 o 18 2 0 29.48 13.50 53.75 o 19 2 0 161.37 115.78 43.87 o 1 3 0 2301.01 2147.14 51.81 o 2 3 0 2213.38 2302.96 48.12 o 3 3 0 2203.76 2032.15 53.43 o 4 3 0 5852.50 5937.33 107.43 o 5 3 0 35.75 60.37 12.29 o 6 3 0 2263.19 2280.26 54.61 o 7 3 0 83.17 97.07 18.49 o 8 3 0 2494.80 2458.84 63.14 o 9 3 0 3.60 0.38 17.82 o 10 3 0 1435.20 1361.68 60.53 o 11 3 0 517.78 675.79 52.54 o 12 3 0 147.33 110.01 41.86 o 13 3 0 390.05 375.24 59.98 o 14 3 0 107.28 153.62 64.69 o 15 3 0 162.87 83.51 47.37 o 16 3 0 47.75 57.92 48.30 o 17 3 0 48.07 62.66 34.21 o 18 3 0 55.89 86.59 75.85 o 0 4 0 6859.79 6587.47 145.29 o 1 4 0 18.84 49.56 13.70 o 2 4 0 1842.65 1595.23 49.11 o 3 4 0 1128.42 1128.87 37.55 o 4 4 0 2264.46 2164.39 63.17 o 5 4 0 568.80 723.76 44.67 o 6 4 0 81.04 71.95 21.80 o 7 4 0 128.26 222.95 33.70 o 8 4 0 916.84 933.81 60.08 o 9 4 0 218.74 260.54 38.78 o 10 4 0 300.99 329.89 53.97 o 11 4 0 18.37 60.29 27.55 o 12 4 0 656.34 725.53 60.30 o 13 4 0 16.79 46.64 27.77 o 14 4 0 451.76 536.20 69.57 o 15 4 0 6.31 8.36 52.48 o 16 4 0 59.94 55.92 38.24 o 17 4 0 2.17 55.10 36.15 o 1 5 0 867.70 898.36 41.06 o 2 5 0 282.11 327.81 31.92 o 3 5 0 1759.94 1747.77 62.65 o 4 5 0 24.96 59.57 23.00 o 5 5 0 20.56 45.92 28.64 o 6 5 0 169.14 181.02 35.08 o 7 5 0 219.32 330.10 44.22 o 8 5 0 240.53 290.85 44.41 o 9 5 0 339.64 363.09 46.88 o 10 5 0 6.61 -3.43 21.14 o 11 5 0 133.52 157.08 38.04 o 12 5 0 9.33 -3.58 22.98 o 13 5 0 231.75 291.64 53.03 o 14 5 0 0.03 -13.29 31.69 o 15 5 0 9.00 -10.59 37.62 o 16 5 0 9.80 -16.84 43.27 o 0 6 0 1158.11 1306.85 112.10 o 1 6 0 143.63 251.03 34.65 o 2 6 0 0.31 13.71 22.95 o 3 6 0 83.77 120.84 27.30 o 4 6 0 59.65 123.57 36.55 o 5 6 0 50.41 103.57 33.47 o 6 6 0 198.61 171.48 32.10 o 7 6 0 284.49 191.06 40.69 o 8 6 0 4.52 -14.07 25.92 o 9 6 0 0.26 -7.26 37.70 o 10 6 0 66.90 12.92 28.40 o 11 6 0 10.03 6.91 32.53 o 12 6 0 4.03 -25.77 26.54 o 13 6 0 8.35 -24.56 29.98 o 14 6 0 18.16 -13.60 32.75 o 15 6 0 23.33 42.61 46.52 o 1 7 0 1538.76 1612.61 96.73 o 2 7 0 40.87 49.07 29.81 o 3 7 0 455.53 520.05 69.57 o 4 7 0 0.91 3.43 24.07 o 5 7 0 265.31 328.35 48.64 o 6 7 0 91.59 74.66 35.03 o 7 7 0 89.39 115.70 37.94 o 8 7 0 6.64 20.00 29.34 o 9 7 0 196.75 192.45 46.29 o 10 7 0 42.17 20.54 32.40 o 11 7 0 71.15 70.36 35.82 o 12 7 0 66.74 38.19 34.12 o 13 7 0 18.97 5.19 41.11 o 0 8 0 751.54 969.20 141.75 o 1 8 0 4.81 -1.15 31.08 o 2 8 0 204.39 272.18 56.99 o 3 8 0 301.62 351.66 65.48 o 4 8 0 25.08 6.29 33.16 o 5 8 0 630.97 474.88 86.60 o 6 8 0 161.64 133.61 46.20 o 7 8 0 303.79 265.55 53.32 o 8 8 0 4.05 -25.54 30.46 o 9 8 0 213.88 215.42 51.31 o 10 8 0 30.26 72.15 43.92 o 1 9 0 207.64 293.11 61.04 o 2 9 0 42.71 97.28 40.65 o 3 9 0 28.72 25.91 38.95 o 4 9 0 409.15 438.11 71.62 o 5 9 0 44.46 59.66 46.30 o -19 1 1 29.81 -21.81 53.20 o -18 1 1 0.90 -14.36 41.89 o -17 1 1 17.83 -0.07 47.42 o -16 1 1 71.23 69.89 37.89 o -15 1 1 191.31 153.05 54.27 o -14 1 1 20.39 20.40 19.90 o -13 1 1 0.52 -6.98 15.93 o -12 1 1 58.02 68.93 24.40 o -11 1 1 1014.50 942.19 47.67 o -10 1 1 147.69 178.16 25.43 o -9 1 1 2462.68 2140.99 61.04 o -8 1 1 105.76 135.27 20.21 o -7 1 1 4374.78 4524.37 82.40 o -6 1 1 2047.39 2061.30 49.66 o -5 1 1 6677.47 6652.86 95.03 o -4 1 1 1168.48 1073.31 32.70 o -3 1 1 267.08 259.32 17.81 o -2 1 1 6776.79 7436.25 102.19 o -1 1 1 990.34 777.88 26.81 o 0 1 1 27.08 12.21 6.06 o 1 1 1 7005.74 7144.88 84.63 o 2 1 1 50931.11 48553.75 1024.04 o 3 1 1 29047.21 28691.07 283.35 o 4 1 1 190.53 221.26 16.95 o 5 1 1 7576.68 7939.30 111.60 o 6 1 1 5.56 6.32 10.95 o 7 1 1 2671.25 2702.51 63.09 o 8 1 1 844.46 879.28 38.91 o 9 1 1 1219.79 1176.46 46.54 o 10 1 1 63.60 78.56 20.99 o 11 1 1 2111.71 1943.91 66.88 o 12 1 1 5.98 4.95 15.56 o 13 1 1 191.01 255.73 39.00 o 14 1 1 8.08 13.82 18.40 o 15 1 1 53.19 86.69 51.46 o 16 1 1 2.44 8.04 24.28 o 17 1 1 49.44 49.67 30.78 o 18 1 1 0.01 -8.35 42.70 o 19 1 1 44.09 30.74 35.52 o -19 2 1 13.37 -19.32 59.92 o -18 2 1 14.15 -2.34 38.40 o -17 2 1 83.15 80.07 35.76 o -16 2 1 0.28 9.59 26.41 o -15 2 1 624.61 446.62 89.26 o -14 2 1 1.29 10.63 22.60 o -13 2 1 70.32 62.87 25.13 o -12 2 1 977.87 1105.12 98.73 o -11 2 1 116.55 130.57 24.78 o -10 2 1 1751.77 1736.24 59.61 o -9 2 1 324.25 336.70 31.41 o -8 2 1 1093.36 1106.45 40.25 o -7 2 1 175.66 190.12 20.41 o -6 2 1 12536.09 12602.72 156.47 o -5 2 1 9467.86 9344.60 120.46 o -4 2 1 7991.80 8313.95 131.85 o -3 2 1 4294.26 3840.43 70.97 o -2 2 1 1513.15 1467.89 32.83 o -1 2 1 10661.30 10534.95 116.27 o 0 2 1 88.98 68.24 9.47 o 1 2 1 1542.04 1682.03 34.80 o 2 2 1 715.65 787.13 24.57 o 3 2 1 7309.91 7232.98 117.22 o 4 2 1 22216.49 22451.11 240.98 o 5 2 1 621.97 738.50 30.20 o 6 2 1 3562.03 3374.07 67.50 o 7 2 1 24.43 32.81 14.72 o 8 2 1 2341.97 2414.18 61.62 o 9 2 1 1434.22 1456.47 54.25 o 10 2 1 1083.87 1096.04 51.31 o 11 2 1 286.15 376.76 38.95 o 12 2 1 45.67 69.17 22.20 o 13 2 1 360.54 396.19 88.44 o 14 2 1 145.80 114.48 59.68 o 15 2 1 170.10 136.07 67.98 o 16 2 1 14.53 66.46 33.13 o 17 2 1 62.95 64.80 65.10 o 18 2 1 48.42 58.34 76.71 o 19 2 1 0.39 12.75 53.26 o -19 3 1 3.36 -6.45 42.90 o -18 3 1 83.68 57.81 63.39 o -17 3 1 12.19 -12.80 50.62 o -16 3 1 466.22 328.56 91.30 o -15 3 1 94.67 41.94 60.53 o -14 3 1 871.40 780.90 102.46 o -13 3 1 593.35 464.87 73.79 o -12 3 1 728.25 678.16 67.68 o -11 3 1 2065.13 1919.21 73.57 o -10 3 1 1110.59 1054.93 55.06 o -9 3 1 635.48 693.79 55.84 o -8 3 1 80.88 108.88 24.46 o -7 3 1 1515.90 1452.39 43.03 o -6 3 1 3296.41 3129.60 79.23 o -5 3 1 730.46 676.94 38.89 o -4 3 1 6606.92 6905.87 125.46 o -3 3 1 153.00 185.79 23.37 o -2 3 1 9369.18 9119.02 114.60 o -1 3 1 7896.68 7321.54 109.91 o 0 3 1 30889.02 30578.07 443.88 o 1 3 1 1224.27 1187.15 34.77 o 2 3 1 8098.92 7948.07 105.77 o 3 3 1 3566.51 4195.41 70.04 o 4 3 1 2660.22 2910.94 77.17 o 5 3 1 6157.85 6461.48 116.96 o 6 3 1 394.89 505.14 33.06 o 7 3 1 233.23 259.02 25.42 o 8 3 1 1258.17 1231.72 47.81 o 9 3 1 336.11 322.83 38.67 o 10 3 1 1827.51 1741.82 68.49 o 11 3 1 98.26 85.04 26.82 o 12 3 1 1506.09 1545.44 76.84 o 13 3 1 8.96 12.38 24.34 o 14 3 1 600.47 359.31 79.70 o 15 3 1 143.06 109.33 74.63 o 16 3 1 314.79 193.59 51.77 o 17 3 1 0.34 32.84 33.59 o 18 3 1 22.24 55.59 36.86 o -18 4 1 5.97 -60.77 60.77 o -17 4 1 171.29 108.01 73.76 o -16 4 1 6.69 -14.31 33.90 o -15 4 1 569.06 434.14 64.68 o -14 4 1 127.03 43.14 47.96 o -13 4 1 397.05 383.81 60.13 o -12 4 1 1697.83 1488.54 72.14 o -11 4 1 682.42 821.79 73.98 o -10 4 1 2388.88 2298.72 83.92 o -9 4 1 330.06 496.63 47.77 o -8 4 1 1291.96 1186.12 59.88 o -7 4 1 2773.05 2608.82 80.38 o -6 4 1 3106.84 2958.61 83.53 o -5 4 1 3447.90 3385.28 86.38 o -4 4 1 2522.68 2546.22 82.45 o -3 4 1 2336.90 2232.49 52.48 o -2 4 1 1668.00 1856.89 49.24 o -1 4 1 20396.54 20968.71 264.32 o 0 4 1 184.32 247.64 30.01 o 1 4 1 9142.97 9182.76 140.38 o 2 4 1 1194.88 1182.86 39.39 o 3 4 1 388.10 308.79 29.64 o 4 4 1 4798.75 4979.95 100.08 o 5 4 1 221.24 202.67 29.70 o 6 4 1 4287.72 4175.77 109.13 o 7 4 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0.08 37.47 17.99 o 7 5 1 4385.47 4056.11 129.44 o 8 5 1 252.99 334.21 51.45 o 9 5 1 716.17 789.90 72.23 o 10 5 1 1282.57 1266.72 102.28 o 11 5 1 666.23 567.28 62.46 o 12 5 1 292.49 242.54 43.55 o 13 5 1 6.78 -9.59 32.20 o 14 5 1 95.75 89.56 39.92 o 15 5 1 174.47 163.56 48.61 o 16 5 1 74.97 75.89 39.82 o -15 6 1 249.76 271.07 55.70 o -14 6 1 0.40 -13.79 30.11 o -13 6 1 85.34 63.05 34.84 o -12 6 1 322.53 241.01 48.34 o -11 6 1 100.71 99.81 38.85 o -10 6 1 1265.09 1103.32 115.10 o -9 6 1 34.06 22.56 26.85 o -8 6 1 1627.47 1584.94 82.43 o -7 6 1 736.17 747.78 60.76 o -6 6 1 4218.84 4281.18 119.59 o -5 6 1 2042.89 1980.54 80.37 o -4 6 1 2703.90 2766.60 103.49 o -3 6 1 1789.60 1808.30 75.05 o -2 6 1 120.30 136.70 32.76 o -1 6 1 4689.99 4677.89 119.83 o 0 6 1 547.52 607.89 61.32 o 1 6 1 2874.71 2850.35 85.83 o 2 6 1 1333.08 1405.04 70.96 o 3 6 1 221.18 294.65 37.91 o 4 6 1 7059.09 7403.62 162.80 o 5 6 1 195.27 280.44 64.48 o 6 6 1 3267.31 3132.57 101.90 o 7 6 1 152.73 175.44 36.54 o 8 6 1 1509.26 1264.91 103.34 o 9 6 1 835.37 802.22 75.73 o 10 6 1 539.32 503.78 67.60 o 11 6 1 489.22 490.53 62.76 o 12 6 1 2.36 -19.37 28.78 o 13 6 1 168.63 137.90 44.06 o 14 6 1 71.95 109.31 44.19 o -13 7 1 51.93 29.07 35.42 o -12 7 1 263.02 301.72 54.45 o -11 7 1 219.30 109.15 41.44 o -10 7 1 115.55 121.62 39.69 o -9 7 1 537.86 483.58 60.87 o -8 7 1 1.30 -15.16 26.26 o -7 7 1 510.49 537.41 61.27 o -6 7 1 529.30 540.35 58.58 o -5 7 1 448.00 487.93 56.06 o -4 7 1 1980.97 2048.72 94.12 o -3 7 1 74.82 86.13 35.84 o -2 7 1 2725.65 2614.65 121.87 o -1 7 1 159.99 227.71 54.71 o 0 7 1 3175.28 3363.06 140.10 o 1 7 1 757.46 985.50 111.62 o 2 7 1 1367.54 1465.92 92.50 o 3 7 1 1497.84 1622.04 96.76 o 4 7 1 263.64 243.15 44.57 o 5 7 1 1436.86 1520.67 92.60 o 6 7 1 39.78 23.75 26.66 o 7 7 1 646.46 536.53 65.82 o 8 7 1 420.84 420.62 66.90 o 9 7 1 210.10 183.64 76.38 o 10 7 1 535.37 500.51 160.37 o 11 7 1 7.39 28.16 41.94 o 12 7 1 382.35 299.88 98.49 o -10 8 1 224.72 168.62 50.60 o -9 8 1 57.41 24.30 37.34 o -8 8 1 341.50 325.38 73.90 o -7 8 1 81.14 105.50 42.27 o -6 8 1 76.44 111.96 50.39 o -5 8 1 251.29 311.15 78.35 o -4 8 1 64.25 72.24 37.12 o -3 8 1 863.27 855.94 91.08 o -2 8 1 24.89 10.94 35.46 o -1 8 1 1019.42 955.36 95.56 o 0 8 1 43.23 47.50 34.63 o 1 8 1 744.42 897.09 92.91 o 2 8 1 545.41 562.58 78.63 o 3 8 1 81.83 97.35 42.43 o 4 8 1 141.89 132.41 41.81 o 5 8 1 0.03 4.73 41.46 o 6 8 1 188.73 285.13 65.98 o 7 8 1 191.85 169.95 49.29 o 8 8 1 63.45 54.13 37.08 o 9 8 1 316.26 280.19 60.69 o -5 9 1 52.28 55.33 38.86 o -4 9 1 160.19 141.21 58.29 o -3 9 1 58.06 73.69 40.45 o -2 9 1 147.39 149.78 46.18 o -1 9 1 0.04 -4.34 35.70 o 0 9 1 31.45 65.44 42.98 o 1 9 1 248.28 217.78 52.15 o 2 9 1 14.13 53.10 40.30 o 3 9 1 113.51 107.13 44.55 o 4 9 1 3.55 39.80 43.59 o 5 9 1 87.42 169.82 55.26 o -20 0 2 24.78 -73.52 101.95 o -19 0 2 0.11 -45.72 164.35 o -18 0 2 352.11 292.97 177.63 o -17 0 2 117.38 93.39 77.35 o -16 0 2 627.82 755.90 111.24 o -15 0 2 270.67 366.86 90.35 o -14 0 2 1367.40 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