#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/84/2238495.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_2238495_Fobs loop_ _publ_author_name 'Sirajuddin, Muhammad' 'Uddin, Noor' 'Ali, Saqib' _publ_section_title ; Triphenyl(pyrrolidine-1-carbodithioato-\kS)tin(IV) ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m497 _journal_volume 69 _journal_year 2013 _cell_angle_alpha 90.000 _cell_angle_beta 90.864 _cell_angle_gamma 90.000 _cell_length_a 12.3467 _cell_length_b 10.3227 _cell_length_c 17.0611 _exptl_crystal_F_000 1000.00 _reflns_d_resolution_high 0.8109 _[local]_cod_data_source_file hb7122Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' N3NOORSA_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 250.29 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_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 2200.75 2374.68 38.92 o 2 0 0 41341.61 36034.50 505.76 o 3 0 0 2742.60 2971.99 35.63 o 4 0 0 18415.90 17746.75 201.76 o 5 0 0 6499.82 6607.73 88.89 o 6 0 0 10294.06 10490.55 138.70 o 7 0 0 1528.95 1483.97 26.01 o 8 0 0 4263.43 4456.28 84.63 o 9 0 0 264.48 287.89 16.07 o 10 0 0 10934.39 11362.97 191.69 o 11 0 0 1505.81 1624.53 41.19 o 12 0 0 2818.66 2939.60 63.97 o 13 0 0 151.82 129.43 19.33 o 14 0 0 1702.67 1823.71 49.07 o 15 0 0 443.84 460.73 25.45 o 1 1 0 19.41 10.69 0.87 o 2 1 0 763.94 726.92 6.54 o 3 1 0 485.23 455.87 5.93 o 4 1 0 3393.28 3440.05 27.38 o 5 1 0 7.68 4.06 2.54 o 6 1 0 1.17 -5.98 3.99 o 7 1 0 118.07 90.43 6.02 o 8 1 0 109.23 99.07 5.39 o 9 1 0 140.65 118.54 12.66 o 10 1 0 1026.61 1038.76 21.00 o 11 1 0 119.73 110.49 8.41 o 12 1 0 235.32 201.60 11.19 o 13 1 0 1.66 -3.50 4.81 o 14 1 0 0.04 -5.18 6.07 o 15 1 0 0.59 -6.82 7.31 o 0 2 0 40554.43 33272.27 694.59 o 1 2 0 11837.71 11805.89 86.26 o 2 2 0 6634.21 6518.86 43.31 o 3 2 0 582.37 634.10 7.08 o 4 2 0 22985.55 22453.46 179.29 o 5 2 0 355.95 347.98 5.61 o 6 2 0 16577.75 16700.73 139.81 o 7 2 0 1631.80 1613.13 18.92 o 8 2 0 4632.96 4654.27 46.64 o 9 2 0 3.19 0.66 4.68 o 10 2 0 5837.38 5815.31 63.74 o 11 2 0 1183.32 1232.41 24.45 o 12 2 0 1624.41 1665.38 35.00 o 13 2 0 104.01 103.75 8.83 o 14 2 0 1762.04 1820.21 34.62 o 15 2 0 92.99 75.37 11.25 o 1 3 0 203.97 159.09 3.35 o 2 3 0 617.38 666.91 9.49 o 3 3 0 282.21 285.78 5.06 o 4 3 0 2452.32 2484.03 21.86 o 5 3 0 3301.43 3488.58 30.19 o 6 3 0 1489.18 1690.68 19.29 o 7 3 0 127.75 131.91 5.05 o 8 3 0 15.23 10.62 2.88 o 9 3 0 639.45 629.65 12.21 o 10 3 0 97.14 90.13 7.95 o 11 3 0 4.50 1.69 5.41 o 12 3 0 15.74 3.70 5.85 o 13 3 0 161.37 159.40 10.28 o 14 3 0 0.01 -8.77 5.85 o 0 4 0 28779.70 26402.53 565.74 o 1 4 0 6.31 -2.68 1.79 o 2 4 0 8031.36 7915.70 72.39 o 3 4 0 0.29 1.05 2.03 o 4 4 0 14958.78 14654.17 121.64 o 5 4 0 70.50 88.82 6.31 o 6 4 0 13676.72 13602.26 124.60 o 7 4 0 570.58 600.04 11.00 o 8 4 0 6562.25 6612.53 70.08 o 9 4 0 736.66 728.42 13.62 o 10 4 0 4044.56 4130.38 48.11 o 11 4 0 1223.86 1295.79 25.21 o 12 4 0 879.31 818.29 20.22 o 13 4 0 51.38 51.03 8.62 o 14 4 0 311.36 287.33 21.12 o 1 5 0 552.44 535.97 10.54 o 2 5 0 844.96 828.06 17.58 o 3 5 0 241.67 273.95 5.63 o 4 5 0 7.48 8.62 2.11 o 5 5 0 663.67 679.99 10.83 o 6 5 0 513.72 516.71 11.37 o 7 5 0 3.13 -1.44 4.23 o 8 5 0 1237.46 1235.27 18.20 o 9 5 0 12.05 23.04 6.91 o 10 5 0 27.20 19.59 5.22 o 11 5 0 288.31 267.86 18.21 o 12 5 0 1.88 -12.10 8.07 o 13 5 0 13.28 -5.00 12.88 o 14 5 0 12.28 -5.27 13.47 o 0 6 0 7296.90 7048.72 100.00 o 1 6 0 160.80 162.47 7.19 o 2 6 0 11542.35 11435.15 126.57 o 3 6 0 317.91 311.25 9.96 o 4 6 0 8939.50 9206.17 79.57 o 5 6 0 139.60 174.02 5.62 o 6 6 0 8911.18 9022.41 97.17 o 7 6 0 189.09 179.14 8.37 o 8 6 0 2525.95 2456.46 34.55 o 9 6 0 563.99 564.14 16.62 o 10 6 0 2933.44 3025.01 49.41 o 11 6 0 266.06 291.87 22.84 o 12 6 0 1721.18 1689.34 46.38 o 13 6 0 53.11 46.27 12.01 o 1 7 0 1078.46 1071.55 19.95 o 2 7 0 307.60 240.88 8.17 o 3 7 0 0.22 -4.48 2.99 o 4 7 0 183.99 154.81 9.39 o 5 7 0 496.64 495.55 8.88 o 6 7 0 1199.49 1174.19 19.55 o 7 7 0 17.97 7.84 4.55 o 8 7 0 0.00 -7.11 4.74 o 9 7 0 55.83 42.35 11.36 o 10 7 0 6.59 -3.81 8.70 o 11 7 0 59.53 41.00 10.35 o 12 7 0 7.53 -1.13 9.67 o 0 8 0 6412.18 6353.29 107.24 o 1 8 0 1.14 6.50 3.12 o 2 8 0 9903.97 10143.43 103.18 o 3 8 0 784.63 781.19 13.70 o 4 8 0 3985.97 4000.29 51.94 o 5 8 0 919.87 932.45 18.81 o 6 8 0 1824.85 1844.66 34.02 o 7 8 0 266.50 271.52 19.69 o 8 8 0 2776.27 2775.82 47.49 o 9 8 0 213.51 192.83 13.08 o 10 8 0 1025.11 986.80 57.39 o 11 8 0 52.67 39.82 11.18 o 1 9 0 2.26 -4.40 2.94 o 2 9 0 43.24 39.51 4.67 o 3 9 0 192.60 181.96 7.87 o 4 9 0 369.82 354.05 12.46 o 5 9 0 1157.71 1160.38 23.53 o 6 9 0 2.07 -8.39 5.59 o 7 9 0 29.46 28.40 7.32 o 8 9 0 0.96 -9.29 6.19 o 9 9 0 41.22 31.13 8.21 o 10 9 0 85.84 79.33 12.58 o 0 10 0 1891.21 1806.74 30.45 o 1 10 0 94.41 96.71 6.01 o 2 10 0 4170.41 4281.39 49.65 o 3 10 0 226.55 209.60 7.69 o 4 10 0 1451.26 1515.00 26.76 o 5 10 0 222.88 233.57 12.79 o 6 10 0 1570.70 1668.89 33.95 o 7 10 0 42.40 46.60 8.62 o 8 10 0 1646.03 1771.93 46.86 o 9 10 0 145.58 165.14 15.48 o 1 11 0 252.51 195.98 13.16 o 2 11 0 4.22 -10.83 7.22 o 3 11 0 49.75 34.10 6.72 o 4 11 0 4.00 2.10 4.36 o 5 11 0 227.45 183.95 11.73 o 6 11 0 2.10 -9.80 6.53 o 7 11 0 28.53 31.45 8.34 o 0 12 0 122.90 114.20 22.25 o 1 12 0 218.12 200.42 19.25 o 2 12 0 944.47 928.34 53.00 o 3 12 0 13.59 3.25 7.39 o 4 12 0 761.83 729.95 56.22 o 5 12 0 9.50 15.61 9.99 o -15 1 1 143.23 142.42 11.11 o -14 1 1 1286.89 1370.06 28.76 o -13 1 1 0.14 -1.78 5.32 o -12 1 1 3684.72 3771.47 54.16 o -11 1 1 683.51 667.59 17.11 o -10 1 1 4030.82 3990.32 54.08 o -9 1 1 83.10 57.78 5.41 o -8 1 1 4314.40 4259.76 43.03 o -7 1 1 88.88 98.09 5.45 o -6 1 1 31576.20 31884.74 270.54 o -5 1 1 3949.22 4006.49 31.28 o -4 1 1 20590.46 20772.38 147.03 o -3 1 1 3349.06 3395.03 23.40 o -2 1 1 13425.40 13607.15 90.82 o -1 1 1 3581.39 3826.73 28.37 o 0 1 1 44205.67 34646.59 695.11 o 1 1 1 13539.42 13169.85 123.76 o 2 1 1 14058.52 13593.66 110.53 o 3 1 1 2446.80 2485.20 22.92 o 4 1 1 18322.00 18262.36 156.52 o 5 1 1 8108.52 8270.88 77.72 o 6 1 1 7704.14 7936.99 75.57 o 7 1 1 5637.66 5764.01 62.68 o 8 1 1 5176.42 5139.32 64.85 o 9 1 1 116.87 98.85 11.84 o 10 1 1 10420.47 10448.20 125.66 o 11 1 1 6270.93 6520.72 83.96 o 12 1 1 976.07 958.21 21.81 o 13 1 1 758.56 783.53 20.34 o 14 1 1 760.31 766.49 21.59 o 15 1 1 1186.88 1286.20 29.79 o -15 2 1 3.30 -8.20 6.48 o -14 2 1 198.76 192.26 12.07 o -13 2 1 1.63 -4.77 5.26 o -12 2 1 677.83 687.40 18.59 o -11 2 1 346.34 313.66 12.43 o -10 2 1 83.07 59.70 6.76 o -9 2 1 388.98 391.83 11.55 o -8 2 1 27.53 29.16 5.94 o -7 2 1 558.86 560.96 8.79 o -6 2 1 576.93 546.19 7.93 o -5 2 1 135.03 154.49 3.86 o -4 2 1 190.78 171.39 4.14 o -3 2 1 205.74 229.25 2.87 o -2 2 1 80.96 71.66 1.55 o -1 2 1 186.23 162.79 2.28 o 0 2 1 1132.11 1124.26 11.50 o 1 2 1 25308.28 23939.69 187.08 o 2 2 1 9469.93 9759.68 76.81 o 3 2 1 1.84 4.67 1.27 o 4 2 1 289.39 328.45 6.13 o 5 2 1 1395.82 1445.34 15.64 o 6 2 1 7084.22 7412.62 71.06 o 7 2 1 0.20 -1.38 2.54 o 8 2 1 1261.98 1290.76 19.34 o 9 2 1 71.78 56.02 8.96 o 10 2 1 113.65 97.81 7.72 o 11 2 1 7.77 -4.35 5.47 o 12 2 1 8.11 -5.01 5.05 o 13 2 1 6.07 0.63 5.66 o 14 2 1 104.40 105.64 10.03 o 15 2 1 145.65 144.60 12.03 o -14 3 1 1025.48 1015.35 28.39 o -13 3 1 99.55 88.23 8.48 o -12 3 1 3007.47 2972.19 45.38 o -11 3 1 100.49 90.73 7.81 o -10 3 1 7268.88 7187.27 106.17 o -9 3 1 551.73 544.86 9.55 o -8 3 1 8823.64 9206.79 86.35 o -7 3 1 8.71 4.37 2.21 o -6 3 1 17457.71 17695.14 160.60 o -5 3 1 3097.22 3162.56 25.78 o -4 3 1 6804.42 6587.92 49.35 o -3 3 1 35.39 29.23 2.05 o -2 3 1 1402.14 1302.44 12.12 o -1 3 1 112.81 116.27 3.04 o 0 3 1 15798.88 15364.55 166.78 o 1 3 1 6010.95 6313.47 67.76 o 2 3 1 21121.66 20475.75 172.11 o 3 3 1 509.73 528.49 9.07 o 4 3 1 28794.03 28133.21 239.51 o 5 3 1 14059.28 14518.55 122.30 o 6 3 1 9954.68 9982.30 92.50 o 7 3 1 7409.49 7577.68 72.02 o 8 3 1 4026.03 4033.73 41.73 o 9 3 1 1140.19 1073.29 17.28 o 10 3 1 2548.57 2502.28 34.99 o 11 3 1 3680.29 3729.06 53.21 o 12 3 1 289.13 266.89 17.79 o 13 3 1 392.98 393.88 15.22 o 14 3 1 884.35 960.87 24.21 o -14 4 1 2.43 -5.27 8.90 o -13 4 1 2.52 -7.19 6.80 o -12 4 1 30.95 29.72 6.63 o -11 4 1 139.46 132.21 9.03 o -10 4 1 168.29 151.52 8.88 o -9 4 1 43.88 37.02 3.73 o -8 4 1 126.17 124.34 6.61 o -7 4 1 407.06 405.76 9.71 o -6 4 1 322.34 301.41 6.65 o -5 4 1 130.57 97.81 4.10 o -4 4 1 221.54 186.84 5.98 o -3 4 1 150.09 197.25 3.72 o -2 4 1 26.37 37.60 2.14 o -1 4 1 765.29 846.10 12.67 o 0 4 1 20.05 32.60 2.65 o 1 4 1 3446.90 3850.02 44.57 o 2 4 1 1.57 4.90 2.00 o 3 4 1 115.93 132.69 6.99 o 4 4 1 1010.44 1060.42 12.05 o 5 4 1 3195.49 3420.20 32.11 o 6 4 1 194.71 178.11 7.09 o 7 4 1 186.20 146.11 6.01 o 8 4 1 0.06 -2.60 2.78 o 9 4 1 393.82 382.98 11.36 o 10 4 1 48.56 37.25 5.50 o 11 4 1 0.46 -7.21 4.81 o 12 4 1 34.19 22.98 6.25 o 13 4 1 33.51 24.32 9.18 o 14 4 1 1.08 -12.72 8.48 o -13 5 1 4.98 10.01 9.08 o -12 5 1 2381.36 2384.84 72.62 o -11 5 1 22.29 34.94 9.50 o -10 5 1 5463.31 5654.07 84.80 o -9 5 1 538.58 575.37 11.64 o -8 5 1 4016.51 3898.24 43.92 o -7 5 1 2220.70 2186.42 26.58 o -6 5 1 8486.79 8554.98 73.83 o -5 5 1 3609.44 3945.64 36.78 o -4 5 1 6709.34 6593.49 57.73 o -3 5 1 1524.80 1456.11 18.10 o -2 5 1 7419.16 7600.28 76.98 o -1 5 1 1106.34 1166.05 16.51 o 0 5 1 20620.81 20732.93 226.35 o 1 5 1 1306.05 1344.34 18.79 o 2 5 1 11157.10 10822.75 106.82 o 3 5 1 1968.59 2056.44 20.61 o 4 5 1 11702.31 11841.80 108.76 o 5 5 1 7203.91 7423.53 70.02 o 6 5 1 7515.06 7477.76 71.19 o 7 5 1 2420.39 2408.00 29.47 o 8 5 1 3391.27 3357.55 39.38 o 9 5 1 1859.32 1875.97 28.84 o 10 5 1 1275.84 1289.06 22.88 o 11 5 1 1814.32 1905.37 47.83 o 12 5 1 399.89 338.35 19.86 o 13 5 1 502.36 494.02 25.05 o -13 6 1 6.02 -6.85 9.31 o -12 6 1 26.08 13.47 9.94 o -11 6 1 153.54 138.73 14.28 o -10 6 1 131.30 99.01 13.76 o -9 6 1 162.15 149.13 15.69 o -8 6 1 25.40 15.49 4.23 o -7 6 1 250.39 235.71 9.87 o -6 6 1 137.66 105.30 8.36 o -5 6 1 556.61 576.05 9.23 o -4 6 1 145.83 144.02 5.67 o -3 6 1 380.10 400.16 7.17 o -2 6 1 1.23 -4.36 2.91 o -1 6 1 163.18 126.79 4.44 o 0 6 1 3932.46 4173.20 50.49 o 1 6 1 0.16 -2.71 2.79 o 2 6 1 841.78 887.95 12.65 o 3 6 1 3478.50 3657.27 42.54 o 4 6 1 149.78 111.42 4.84 o 5 6 1 14.76 5.99 3.11 o 6 6 1 74.84 97.19 12.52 o 7 6 1 229.49 210.99 6.74 o 8 6 1 475.03 475.96 12.63 o 9 6 1 150.58 148.13 9.96 o 10 6 1 177.39 189.88 11.52 o 11 6 1 163.71 141.79 14.49 o 12 6 1 146.20 144.97 14.89 o 13 6 1 4.24 5.44 10.14 o -12 7 1 1145.20 1156.24 44.22 o -11 7 1 17.69 15.33 11.13 o -10 7 1 1724.06 1692.26 44.29 o -9 7 1 4.73 5.45 6.01 o -8 7 1 2927.58 2949.50 48.16 o -7 7 1 4.27 -1.59 4.14 o -6 7 1 2408.88 2452.92 28.28 o -5 7 1 256.81 251.90 6.46 o -4 7 1 8281.95 8420.94 78.31 o -3 7 1 888.55 919.10 14.95 o -2 7 1 8772.73 9047.15 91.76 o -1 7 1 1080.88 1086.00 16.71 o 0 7 1 5930.35 5987.84 63.27 o 1 7 1 1447.26 1432.15 18.69 o 2 7 1 8076.83 8072.03 82.55 o 3 7 1 2134.14 2149.68 26.55 o 4 7 1 3507.39 3533.00 53.56 o 5 7 1 1032.69 1012.12 14.42 o 6 7 1 2886.17 2905.94 35.76 o 7 7 1 572.85 559.68 13.08 o 8 7 1 2203.81 2248.41 39.80 o 9 7 1 1958.50 1957.21 36.93 o 10 7 1 1436.16 1505.87 37.03 o 11 7 1 873.10 872.96 40.41 o 12 7 1 1072.90 1179.44 38.26 o -11 8 1 161.65 144.92 15.26 o -10 8 1 1.50 -10.98 7.32 o -9 8 1 59.64 49.08 11.57 o -8 8 1 22.29 -0.07 6.72 o -7 8 1 0.84 -7.70 5.14 o -6 8 1 15.69 1.02 5.07 o -5 8 1 617.40 621.52 15.28 o -4 8 1 80.45 74.11 6.75 o -3 8 1 224.42 231.62 6.40 o -2 8 1 81.36 57.16 7.65 o -1 8 1 348.38 299.20 8.43 o 0 8 1 83.03 74.39 4.77 o 1 8 1 113.31 113.16 4.41 o 2 8 1 237.21 243.59 8.38 o 3 8 1 66.06 60.51 4.33 o 4 8 1 11.87 5.16 4.37 o 5 8 1 744.13 756.57 16.03 o 6 8 1 122.34 111.27 15.18 o 7 8 1 1.28 -8.78 5.85 o 8 8 1 47.69 35.35 13.48 o 9 8 1 27.59 12.00 7.65 o 10 8 1 54.27 43.66 10.92 o 11 8 1 7.78 12.32 9.91 o -10 9 1 903.36 884.50 44.22 o -9 9 1 7.35 14.06 7.34 o -8 9 1 1359.20 1339.48 29.79 o -7 9 1 296.59 283.01 13.88 o -6 9 1 1307.62 1314.35 27.85 o -5 9 1 170.82 169.05 9.58 o -4 9 1 5021.14 5120.32 57.08 o -3 9 1 669.52 676.47 13.17 o -2 9 1 3990.48 4049.69 46.37 o -1 9 1 1335.17 1327.25 19.36 o 0 9 1 2189.88 2204.52 28.10 o 1 9 1 418.06 409.43 9.17 o 2 9 1 3663.89 3774.89 39.73 o 3 9 1 1505.94 1522.77 25.33 o 4 9 1 770.66 737.49 18.55 o 5 9 1 430.69 442.36 15.13 o 6 9 1 1384.54 1372.58 29.00 o 7 9 1 395.52 390.03 15.65 o 8 9 1 1295.47 1366.33 33.68 o 9 9 1 954.64 920.78 24.65 o 10 9 1 367.27 370.05 21.67 o -9 10 1 132.05 123.07 14.17 o -8 10 1 32.71 23.69 8.91 o -7 10 1 61.91 46.60 8.69 o -6 10 1 46.82 40.99 8.28 o -5 10 1 161.27 156.23 11.16 o -4 10 1 37.63 22.44 5.96 o -3 10 1 114.26 102.97 7.42 o -2 10 1 18.29 1.67 5.20 o -1 10 1 352.82 349.18 9.64 o 0 10 1 6.97 -3.85 4.07 o 1 10 1 348.17 312.51 19.61 o 2 10 1 0.26 -6.87 6.13 o 3 10 1 289.94 250.74 7.89 o 4 10 1 0.28 -4.23 5.55 o 5 10 1 430.17 431.53 15.81 o 6 10 1 382.11 350.40 15.51 o 7 10 1 125.09 131.67 10.92 o 8 10 1 93.68 85.20 13.18 o 9 10 1 5.09 -3.50 6.98 o -7 11 1 321.00 312.58 16.18 o -6 11 1 736.09 711.04 21.58 o -5 11 1 59.47 48.08 7.24 o -4 11 1 1028.28 1007.05 21.61 o -3 11 1 267.55 276.72 11.58 o -2 11 1 938.36 923.96 23.36 o -1 11 1 459.73 416.79 17.13 o 0 11 1 1164.39 1135.47 27.66 o 1 11 1 35.37 29.45 6.38 o 2 11 1 2667.70 2724.96 92.88 o 3 11 1 561.75 563.91 21.56 o 4 11 1 785.31 796.14 27.54 o 5 11 1 288.18 271.46 13.87 o 6 11 1 813.08 878.24 23.85 o 7 11 1 245.31 248.10 14.72 o -5 12 1 96.49 88.75 9.51 o -4 12 1 24.79 18.38 8.93 o -3 12 1 12.10 18.93 8.60 o -2 12 1 1.66 -10.32 12.06 o -1 12 1 19.89 -5.97 9.91 o 0 12 1 40.01 26.37 12.21 o 1 12 1 42.84 40.36 16.40 o 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