#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217297.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_2217297_Fobs loop_ _publ_author_name 'Quan, Li' 'Yin, Handong' 'Zhai, Jun' 'Wang, Daqi' _publ_section_title ; Dichloridotriphenylantimony(V)--bis(pyrrolidin-1-ylthiocarbonyl) disulfide (1/1) ; _journal_coeditor_code SI2063 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m108 _journal_volume 64 _journal_year 2008 _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 105.509 _cell_angle_gamma 90.000 _cell_length_a 14.8138 _cell_length_b 13.6440 _cell_length_c 16.3157 _exptl_crystal_F_000 1448.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file si2063Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 071014c in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 309.16 _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 95582.62 73905.59 2047.89 o 4 0 0 38500.19 35799.28 580.13 o 6 0 0 1931.35 1975.92 54.46 o 8 0 0 3849.01 3704.24 91.45 o 10 0 0 14213.38 14446.00 331.27 o 12 0 0 1691.54 1530.85 71.71 o 14 0 0 23.90 -20.20 31.01 o 1 1 0 20575.27 19760.45 512.59 o 2 1 0 7985.27 8272.97 100.05 o 3 1 0 11479.77 11712.86 161.95 o 4 1 0 293.88 343.36 33.82 o 5 1 0 8267.46 8250.75 107.39 o 6 1 0 3503.68 3384.09 63.81 o 7 1 0 6705.96 6644.96 161.32 o 8 1 0 6661.82 6632.97 112.48 o 9 1 0 1604.93 1483.45 41.30 o 10 1 0 894.80 927.16 38.41 o 11 1 0 184.15 163.02 23.84 o 12 1 0 602.51 640.91 37.42 o 13 1 0 302.81 258.83 28.93 o 14 1 0 90.06 56.11 29.86 o 15 1 0 18.33 -12.36 27.53 o 16 1 0 12.95 25.35 58.29 o 0 2 0 58276.36 60110.42 1374.17 o 1 2 0 7902.99 8067.05 112.28 o 2 2 0 44675.01 42886.45 490.40 o 3 2 0 22406.97 22747.87 582.96 o 4 2 0 14028.44 13877.38 360.20 o 5 2 0 6211.15 6959.03 219.15 o 6 2 0 7011.40 7239.76 99.54 o 7 2 0 443.41 537.13 23.05 o 8 2 0 5013.44 5079.53 128.22 o 9 2 0 2.23 16.49 15.09 o 10 2 0 3506.30 3594.32 80.33 o 11 2 0 121.39 103.13 21.53 o 12 2 0 1518.29 1513.65 69.45 o 13 2 0 3.28 -3.27 30.47 o 14 2 0 114.19 97.75 31.85 o 15 2 0 9.08 -48.56 32.37 o 16 2 0 105.37 30.24 62.95 o 1 3 0 38518.20 38874.34 631.14 o 2 3 0 28657.91 29537.96 337.62 o 3 3 0 12275.53 11918.70 179.22 o 4 3 0 1829.39 2183.43 116.07 o 5 3 0 15215.52 15369.89 409.19 o 6 3 0 1853.01 2068.70 43.50 o 7 3 0 838.60 789.16 28.52 o 8 3 0 98.91 138.82 16.94 o 9 3 0 423.60 402.13 25.91 o 10 3 0 28.89 6.38 17.43 o 11 3 0 112.13 75.12 21.03 o 12 3 0 884.35 921.41 76.28 o 13 3 0 0.20 -36.81 24.54 o 14 3 0 35.71 22.22 36.52 o 15 3 0 168.88 166.10 45.01 o 16 3 0 31.69 11.05 44.03 o 0 4 0 17.11 8.82 12.18 o 1 4 0 30184.20 31629.17 519.58 o 2 4 0 3229.23 3040.81 52.98 o 3 4 0 11368.72 11782.44 143.71 o 4 4 0 26884.27 27319.03 705.07 o 5 4 0 826.69 955.91 37.97 o 6 4 0 9786.05 9793.67 376.20 o 7 4 0 206.45 143.23 15.73 o 8 4 0 1395.11 1398.36 38.49 o 9 4 0 2259.97 2312.76 114.39 o 10 4 0 2.83 -25.44 16.96 o 11 4 0 94.53 97.72 26.13 o 12 4 0 113.34 99.64 34.43 o 13 4 0 785.60 777.83 97.22 o 14 4 0 12.68 -18.37 42.95 o 15 4 0 241.62 293.75 53.85 o 16 4 0 122.10 156.39 83.57 o 1 5 0 6062.41 6266.13 122.54 o 2 5 0 3761.00 3904.63 101.97 o 3 5 0 27089.22 27244.08 622.41 o 4 5 0 2585.48 2641.61 41.21 o 5 5 0 36319.79 37300.61 1160.18 o 6 5 0 2202.54 2213.93 79.50 o 7 5 0 12056.36 12476.42 618.25 o 8 5 0 6876.03 7059.19 360.52 o 9 5 0 1218.15 1225.10 69.38 o 10 5 0 1744.96 1895.46 87.29 o 11 5 0 27.05 -20.65 27.74 o 12 5 0 56.21 44.46 34.09 o 13 5 0 33.69 3.88 37.65 o 14 5 0 222.80 193.84 47.05 o 15 5 0 24.62 59.37 43.95 o 16 5 0 226.41 158.45 77.13 o 0 6 0 7732.69 8068.54 220.84 o 1 6 0 361.45 351.00 33.65 o 2 6 0 9022.31 9455.60 164.40 o 3 6 0 55.82 80.75 12.97 o 4 6 0 5618.70 5734.63 221.91 o 5 6 0 5.87 31.90 10.54 o 6 6 0 8761.88 9122.38 434.44 o 7 6 0 647.06 719.89 31.57 o 8 6 0 1458.25 1452.93 87.34 o 9 6 0 233.96 215.43 38.77 o 10 6 0 808.52 752.57 105.95 o 11 6 0 1.16 -37.45 24.96 o 12 6 0 14.09 -50.52 33.68 o 13 6 0 114.51 148.45 46.25 o 14 6 0 260.65 288.01 54.20 o 15 6 0 259.91 349.54 99.53 o 1 7 0 3448.56 3192.17 80.65 o 2 7 0 697.82 601.29 27.58 o 3 7 0 19685.42 20962.14 332.27 o 4 7 0 23.66 28.20 13.74 o 5 7 0 6358.21 6554.54 237.37 o 6 7 0 1389.03 1470.88 46.67 o 7 7 0 6987.57 7433.09 407.55 o 8 7 0 2578.01 2843.32 211.19 o 9 7 0 1915.07 2036.31 198.27 o 10 7 0 508.63 526.78 115.73 o 11 7 0 923.15 1023.67 94.15 o 12 7 0 420.37 459.75 56.47 o 13 7 0 365.29 413.19 63.03 o 14 7 0 366.53 469.71 64.91 o 15 7 0 65.80 -22.35 45.93 o 0 8 0 5029.21 5064.11 165.58 o 1 8 0 365.04 274.20 29.29 o 2 8 0 10009.98 10366.85 161.35 o 3 8 0 2034.63 2018.69 51.43 o 4 8 0 8062.52 7955.15 311.29 o 5 8 0 940.07 925.31 32.81 o 6 8 0 9189.75 9838.49 373.85 o 7 8 0 3182.08 3424.97 390.51 o 8 8 0 1957.71 2133.04 295.29 o 9 8 0 2931.66 3139.25 506.33 o 10 8 0 871.41 918.56 204.51 o 11 8 0 349.71 398.97 91.72 o 12 8 0 47.15 39.08 40.32 o 13 8 0 196.67 258.02 52.86 o 14 8 0 201.24 156.89 54.12 o 1 9 0 19852.70 21162.53 378.93 o 2 9 0 60.07 77.39 19.68 o 3 9 0 3347.66 3480.53 74.14 o 4 9 0 39.70 176.77 109.97 o 5 9 0 142.05 163.90 19.61 o 6 9 0 28.50 9.69 21.27 o 7 9 0 940.30 863.91 60.46 o 8 9 0 376.57 349.41 47.65 o 9 9 0 1217.99 1427.54 246.72 o 10 9 0 139.63 104.34 88.19 o 11 9 0 1570.73 1766.67 242.20 o 12 9 0 7.10 41.54 42.50 o 13 9 0 1.58 -20.51 43.77 o 14 9 0 27.03 -3.58 46.66 o 0 10 0 5961.91 6052.90 203.93 o 1 10 0 260.50 180.06 35.28 o 2 10 0 4632.11 4537.93 91.66 o 3 10 0 817.36 755.89 37.48 o 4 10 0 2610.10 2609.39 102.79 o 5 10 0 1.42 -22.46 20.63 o 6 10 0 1743.16 1677.95 78.20 o 7 10 0 456.31 417.14 50.03 o 8 10 0 580.05 649.53 70.92 o 9 10 0 1290.11 1293.76 223.02 o 10 10 0 16.46 5.70 37.29 o 11 10 0 981.27 1089.23 258.34 o 12 10 0 4.84 63.33 67.09 o 13 10 0 671.09 831.47 216.32 o 1 11 0 5274.91 5335.46 134.75 o 2 11 0 125.48 86.90 22.49 o 3 11 0 781.61 744.39 45.13 o 4 11 0 89.67 63.71 26.12 o 5 11 0 8.52 -26.35 33.35 o 6 11 0 0.82 -56.16 37.44 o 7 11 0 289.37 350.33 52.01 o 8 11 0 30.08 13.29 36.42 o 9 11 0 243.29 315.05 54.87 o 10 11 0 274.37 329.35 70.08 o 11 11 0 65.36 66.37 69.44 o 12 11 0 223.09 241.72 59.06 o 0 12 0 2688.16 2443.76 124.00 o 1 12 0 533.39 541.12 50.12 o 2 12 0 2560.17 2530.95 68.86 o 3 12 0 587.07 440.23 70.12 o 4 12 0 1160.00 1123.96 68.40 o 5 12 0 407.19 371.02 49.69 o 6 12 0 2007.88 1987.71 122.02 o 7 12 0 664.71 590.12 73.29 o 8 12 0 478.84 423.49 59.49 o 9 12 0 575.83 620.55 101.19 o 10 12 0 303.61 364.27 62.04 o 11 12 0 529.99 640.57 192.42 o 1 13 0 1998.83 1642.38 137.85 o 2 13 0 1239.60 1191.57 102.29 o 3 13 0 2044.65 2131.69 133.34 o 4 13 0 1574.36 1578.71 178.38 o 5 13 0 413.51 475.89 55.55 o 6 13 0 632.60 642.44 65.34 o 7 13 0 37.15 21.54 38.35 o 8 13 0 360.97 337.63 103.69 o 9 13 0 0.48 -56.37 40.19 o 10 13 0 107.65 110.33 51.78 o 0 14 0 1562.71 1576.26 111.51 o 1 14 0 0.47 -64.55 43.03 o 2 14 0 2101.50 2025.10 131.80 o 3 14 0 2.80 25.58 38.86 o 4 14 0 3724.22 3778.89 194.12 o 5 14 0 58.48 131.74 45.47 o 6 14 0 1674.96 1916.61 105.44 o 7 14 0 128.20 150.69 56.09 o 8 14 0 508.88 667.31 72.68 o 1 15 0 37.76 -11.24 46.18 o 2 15 0 226.42 155.15 43.94 o 3 15 0 267.53 134.72 45.32 o 4 15 0 309.96 376.07 54.91 o 5 15 0 276.97 325.41 57.19 o 6 15 0 542.90 660.33 80.08 o 2 16 0 704.91 784.28 69.10 o -17 0 1 1109.98 1395.41 122.91 o -15 0 1 2370.69 2331.75 145.52 o -13 0 1 2228.92 2101.12 83.19 o -11 0 1 16443.89 16805.15 314.01 o -9 0 1 13455.16 13338.28 249.28 o -7 0 1 18125.31 18527.90 360.91 o -5 0 1 4904.40 4387.58 89.33 o -3 0 1 4798.60 4791.35 88.38 o 1 0 1 424.03 381.34 11.57 o 3 0 1 42903.82 41028.73 1314.02 o 5 0 1 5162.44 5514.33 109.45 o 7 0 1 1483.57 1150.62 60.36 o 9 0 1 22074.34 22255.92 391.58 o 11 0 1 12864.24 12373.36 246.42 o 13 0 1 45.79 -34.82 26.44 o -17 1 1 3.64 -15.17 55.47 o -16 1 1 698.90 606.52 63.98 o -15 1 1 16.10 -54.15 37.83 o -14 1 1 3574.45 3701.88 97.00 o -13 1 1 117.62 96.63 29.91 o -12 1 1 8284.76 8585.76 174.72 o -11 1 1 1.90 -10.92 19.02 o -10 1 1 12050.75 12091.26 227.83 o -9 1 1 5.90 2.46 13.49 o -8 1 1 2820.41 2812.28 53.86 o -7 1 1 231.25 248.69 16.75 o -6 1 1 1384.03 1475.75 32.06 o -5 1 1 1477.10 1562.87 30.53 o -4 1 1 12324.35 12704.22 176.02 o -3 1 1 9785.41 9649.73 136.06 o -2 1 1 17269.41 16838.98 349.11 o -1 1 1 3777.32 3818.99 56.24 o 0 1 1 4688.02 4798.11 68.92 o 1 1 1 865.08 964.95 27.53 o 2 1 1 2.30 5.62 6.66 o 3 1 1 697.35 629.66 19.08 o 4 1 1 5378.55 5512.48 87.19 o 5 1 1 5.36 14.84 7.12 o 6 1 1 1669.29 1487.21 33.39 o 7 1 1 775.30 848.98 28.11 o 8 1 1 2811.23 2602.13 52.99 o 9 1 1 94.50 102.28 18.46 o 10 1 1 6525.95 6465.69 127.13 o 11 1 1 706.97 669.87 42.78 o 12 1 1 2800.49 2813.32 66.37 o 13 1 1 0.05 -26.83 17.89 o 14 1 1 2015.35 2010.32 86.38 o 15 1 1 78.17 53.49 41.86 o -17 2 1 659.39 704.00 102.37 o -16 2 1 14.92 -32.29 54.06 o -15 2 1 1161.07 1156.96 65.98 o -14 2 1 257.57 269.54 39.11 o -13 2 1 5133.80 5313.77 186.68 o -12 2 1 1607.85 1552.55 60.79 o -11 2 1 5364.89 5306.35 92.51 o -10 2 1 3143.62 3028.01 62.85 o -9 2 1 14814.33 15421.27 488.54 o -8 2 1 8764.17 8957.70 187.78 o -7 2 1 8839.32 8728.30 160.47 o -6 2 1 6843.95 7169.75 191.25 o -5 2 1 11033.79 11409.03 249.16 o -4 2 1 1216.92 1475.46 73.22 o -3 2 1 2173.87 2124.25 44.88 o -2 2 1 31242.24 30655.05 664.22 o -1 2 1 3845.50 4195.68 64.70 o 0 2 1 2616.03 2816.30 44.56 o 1 2 1 7582.39 7859.72 120.26 o 2 2 1 7387.97 7769.98 96.77 o 3 2 1 3242.82 3168.91 54.77 o 4 2 1 4218.27 4109.02 175.70 o 5 2 1 4436.25 4316.17 78.62 o 6 2 1 2596.14 2620.69 47.87 o 7 2 1 3096.40 2849.57 83.30 o 8 2 1 1839.05 1797.02 43.07 o 9 2 1 9297.71 9514.99 227.98 o 10 2 1 91.60 83.79 19.40 o 11 2 1 5378.17 5415.00 107.80 o 12 2 1 347.69 349.42 28.79 o 13 2 1 2042.30 2091.31 87.15 o 14 2 1 606.23 554.57 57.45 o 15 2 1 630.13 634.91 60.64 o 16 2 1 5.82 -33.11 37.59 o -16 3 1 1918.96 2084.77 231.47 o -15 3 1 199.84 139.58 46.91 o -14 3 1 1974.04 2114.51 121.78 o -13 3 1 314.32 298.13 37.30 o -12 3 1 4460.29 4322.01 125.28 o -11 3 1 751.43 620.27 41.78 o -10 3 1 11574.38 11857.76 393.86 o -9 3 1 1509.49 1499.23 41.08 o -8 3 1 7917.52 7499.70 266.46 o -7 3 1 1137.38 1238.15 32.36 o -6 3 1 16113.72 16637.22 436.13 o -5 3 1 7825.84 7788.40 296.79 o -4 3 1 119.54 95.20 16.67 o -3 3 1 13370.84 13584.19 162.22 o -2 3 1 11231.16 11900.62 165.89 o -1 3 1 141.09 234.81 22.84 o 0 3 1 8047.45 8409.83 249.01 o 1 3 1 14837.97 15594.17 213.39 o 2 3 1 42.41 44.45 8.03 o 3 3 1 818.07 910.37 30.98 o 4 3 1 6156.82 6258.45 205.69 o 5 3 1 82.34 131.94 24.31 o 6 3 1 16876.35 17072.62 512.20 o 7 3 1 2780.52 2810.47 78.79 o 8 3 1 15739.72 15458.05 338.44 o 9 3 1 183.48 131.49 19.52 o 10 3 1 7035.59 6985.94 199.72 o 11 3 1 179.14 160.27 23.12 o 12 3 1 2064.68 2076.96 99.47 o 13 3 1 223.86 227.48 42.86 o 14 3 1 3091.29 3098.32 113.78 o 15 3 1 184.25 262.93 49.99 o 16 3 1 1521.25 1782.42 92.50 o -16 4 1 67.25 42.79 47.24 o -15 4 1 1650.21 1726.92 140.91 o -14 4 1 26.01 -18.70 34.58 o -13 4 1 1479.10 1368.20 73.46 o -12 4 1 434.60 429.99 53.06 o -11 4 1 1636.36 1705.04 86.66 o -10 4 1 166.53 145.49 28.33 o -9 4 1 3118.33 2969.09 141.88 o -8 4 1 1245.92 1233.31 56.41 o -7 4 1 7732.45 7796.77 385.13 o -6 4 1 12798.83 13729.85 584.20 o -5 4 1 2817.98 2749.50 96.18 o -4 4 1 3608.62 3843.94 56.42 o -3 4 1 1901.97 1878.37 45.46 o -2 4 1 11543.46 12341.07 174.60 o -1 4 1 921.97 985.63 37.06 o 0 4 1 12641.18 13698.90 319.91 o 1 4 1 5.15 1.70 7.87 o 2 4 1 85.16 122.89 8.11 o 3 4 1 2.39 59.36 27.82 o 4 4 1 5750.87 6150.25 159.31 o 5 4 1 7140.57 7310.09 242.07 o 6 4 1 4483.52 4403.06 175.83 o 7 4 1 3420.26 3468.31 120.01 o 8 4 1 3161.39 3110.91 102.64 o 9 4 1 1089.01 1047.50 36.39 o 10 4 1 12.38 -22.26 14.84 o 11 4 1 5457.80 5418.08 232.75 o 12 4 1 490.54 545.83 52.60 o 13 4 1 4931.28 5108.50 332.49 o 14 4 1 5.71 -20.50 37.13 o 15 4 1 3181.97 3611.82 165.14 o 16 4 1 255.21 286.45 57.38 o -16 5 1 1094.87 1390.35 134.18 o -15 5 1 460.35 465.55 62.30 o -14 5 1 1155.05 1182.39 95.41 o -13 5 1 213.93 174.76 43.19 o -12 5 1 2329.11 2493.32 179.26 o -11 5 1 330.14 279.52 33.21 o -10 5 1 7780.15 8375.76 488.26 o -9 5 1 681.49 626.68 39.90 o -8 5 1 8894.00 9036.70 566.55 o -7 5 1 1606.15 1608.34 81.43 o -6 5 1 17839.96 18770.60 758.18 o -5 5 1 2333.50 2512.96 68.28 o -4 5 1 6950.24 7038.31 198.28 o -3 5 1 112.12 155.59 14.00 o -2 5 1 5496.47 5512.69 96.82 o -1 5 1 2401.99 2457.48 61.00 o 0 5 1 475.35 485.39 24.62 o 1 5 1 3511.06 3337.04 74.84 o 2 5 1 88.43 94.64 22.42 o 3 5 1 3807.15 3856.44 52.44 o 4 5 1 9184.13 9631.98 262.16 o 5 5 1 829.20 989.94 29.63 o 6 5 1 2799.75 2909.67 115.49 o 7 5 1 484.52 385.87 23.63 o 8 5 1 763.22 753.28 30.36 o 9 5 1 181.02 127.03 26.14 o 10 5 1 77.09 72.88 21.50 o 11 5 1 191.40 190.15 39.54 o 12 5 1 2971.30 3127.38 208.34 o 13 5 1 52.31 56.32 37.90 o 14 5 1 2181.28 2512.27 280.56 o 15 5 1 38.23 67.76 45.23 o -15 6 1 1510.64 1751.66 188.40 o -14 6 1 2.40 -54.17 36.11 o -13 6 1 1237.88 1285.98 79.62 o -12 6 1 7.22 -42.68 31.93 o -11 6 1 2000.11 2213.58 152.14 o -10 6 1 159.53 112.56 28.55 o -9 6 1 4347.10 4894.91 357.69 o -8 6 1 10.31 -2.46 23.90 o -7 6 1 9394.46 9666.16 576.11 o -6 6 1 2087.00 2105.81 96.10 o -5 6 1 9052.33 9033.22 297.73 o -4 6 1 2265.65 2397.38 52.93 o -3 6 1 583.31 479.82 22.80 o -2 6 1 294.93 363.23 20.24 o -1 6 1 1206.26 1204.59 42.31 o 0 6 1 5624.73 6451.89 129.80 o 1 6 1 1.94 -4.35 11.15 o 2 6 1 1351.98 1395.73 35.55 o 3 6 1 2899.46 2939.43 56.73 o 4 6 1 2589.02 2663.18 58.04 o 5 6 1 10001.95 10788.67 306.70 o 6 6 1 3092.14 3312.45 144.02 o 7 6 1 5189.35 5613.44 365.32 o 8 6 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