#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:08:08 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180967 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/47/2204704.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_2204704_Fobs loop_ _publ_author_name 'Xie, Ya-Bo' 'Li, Jian-Rong' _publ_section_title ; 1,4-Bis(2-pyridylsulfanyl)butane ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2311 _journal_page_last o2312 _journal_volume 60 _journal_year 2004 _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 103.508 _cell_angle_gamma 90.000 _cell_length_a 10.9791 _cell_length_b 11.4802 _cell_length_c 11.6945 _exptl_crystal_F_000 584.00 _reflns_d_resolution_high 0.8400 _cod_data_source_file hg6103Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 020623B in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 176.95 _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 27.66 34.12 4.92 o 2 0 0 31312.11 27940.81 1096.56 o 3 0 0 120.13 123.33 12.53 o 4 0 0 1344.15 1349.42 67.51 o 5 0 0 1089.77 1024.72 58.29 o 6 0 0 280.85 256.30 34.79 o 7 0 0 1272.70 1259.08 75.76 o 8 0 0 20.93 15.87 34.54 o 9 0 0 1268.94 1236.06 83.05 o 10 0 0 0.35 -41.27 41.27 o 11 0 0 1.21 -8.22 48.14 o 12 0 0 25.52 76.98 57.14 o 1 1 0 0.20 4.50 6.66 o 2 1 0 88.05 89.78 8.20 o 3 1 0 1755.35 1784.34 39.77 o 4 1 0 449.76 466.29 15.81 o 5 1 0 544.50 577.24 23.02 o 6 1 0 614.08 643.52 26.78 o 7 1 0 123.30 117.86 23.47 o 8 1 0 19.43 45.32 24.72 o 9 1 0 180.43 190.80 32.10 o 10 1 0 16.36 -17.72 30.33 o 11 1 0 14.23 1.55 33.44 o 12 1 0 91.73 123.86 95.29 o 0 2 0 1808.66 1674.38 68.57 o 1 2 0 3996.59 4103.01 95.67 o 2 2 0 158.28 157.92 8.22 o 3 2 0 1710.37 1686.68 38.05 o 4 2 0 379.91 375.56 15.17 o 5 2 0 81.02 105.31 10.98 o 6 2 0 1346.35 1408.45 37.01 o 7 2 0 244.63 229.69 16.58 o 8 2 0 845.24 757.71 33.63 o 9 2 0 193.53 177.45 30.81 o 10 2 0 98.23 81.84 31.05 o 11 2 0 67.90 77.67 36.89 o 12 2 0 15.77 20.75 56.51 o 1 3 0 2522.74 2544.36 53.39 o 2 3 0 26.18 24.15 9.15 o 3 3 0 1569.86 1562.31 36.02 o 4 3 0 1235.17 1199.32 30.34 o 5 3 0 1676.72 1845.60 44.60 o 6 3 0 407.61 421.54 19.45 o 7 3 0 176.55 183.35 16.89 o 8 3 0 0.21 9.41 24.83 o 9 3 0 193.83 201.64 25.90 o 10 3 0 376.74 407.79 32.04 o 11 3 0 50.67 47.78 37.12 o 12 3 0 79.40 148.24 50.08 o 0 4 0 1009.44 991.59 33.76 o 1 4 0 152.78 153.65 8.41 o 2 4 0 4454.08 4302.25 89.06 o 3 4 0 185.29 205.91 18.40 o 4 4 0 724.29 763.17 25.95 o 5 4 0 1387.43 1406.42 49.59 o 6 4 0 26.47 29.30 14.03 o 7 4 0 748.52 731.61 26.51 o 8 4 0 44.29 34.24 16.18 o 9 4 0 68.03 74.62 34.40 o 10 4 0 102.10 112.06 26.52 o 11 4 0 113.81 129.85 37.65 o 12 4 0 19.43 64.35 63.57 o 1 5 0 34.59 56.22 7.70 o 2 5 0 469.42 457.15 21.39 o 3 5 0 22.05 -0.87 8.00 o 4 5 0 51.26 42.43 9.85 o 5 5 0 151.27 145.21 12.92 o 6 5 0 1.96 15.26 13.02 o 7 5 0 92.65 92.93 15.43 o 8 5 0 11.83 31.67 23.59 o 9 5 0 105.08 44.66 28.77 o 10 5 0 22.21 21.73 31.51 o 11 5 0 112.45 167.37 38.81 o 0 6 0 328.18 349.49 19.78 o 1 6 0 734.30 690.82 20.04 o 2 6 0 224.56 214.46 10.85 o 3 6 0 109.58 102.69 9.74 o 4 6 0 1.64 -10.09 10.09 o 5 6 0 203.88 200.14 14.75 o 6 6 0 122.45 87.44 17.40 o 7 6 0 34.23 20.20 18.26 o 8 6 0 106.94 104.89 28.01 o 9 6 0 143.22 162.46 31.15 o 10 6 0 6.43 -32.30 32.30 o 11 6 0 57.23 62.03 51.52 o 1 7 0 37.43 41.43 13.27 o 2 7 0 6.54 17.19 11.57 o 3 7 0 168.52 166.93 14.58 o 4 7 0 14.15 6.33 12.70 o 5 7 0 54.37 60.46 17.06 o 6 7 0 23.30 18.46 19.44 o 7 7 0 2.27 11.48 24.55 o 8 7 0 11.57 12.94 27.19 o 9 7 0 0.07 -10.67 30.34 o 10 7 0 0.17 -22.13 34.06 o 0 8 0 1500.80 1493.03 53.40 o 1 8 0 61.63 56.70 13.96 o 2 8 0 169.25 177.79 15.55 o 3 8 0 49.07 48.05 14.13 o 4 8 0 6.87 -2.02 13.84 o 5 8 0 18.04 4.99 15.33 o 6 8 0 5.44 18.88 19.73 o 7 8 0 12.06 18.33 21.17 o 8 8 0 32.14 52.50 28.86 o 9 8 0 39.58 88.41 33.58 o 10 8 0 7.04 1.90 36.40 o 1 9 0 17.70 27.66 20.55 o 2 9 0 61.08 69.93 18.40 o 3 9 0 46.38 32.19 15.27 o 4 9 0 91.28 74.23 16.06 o 5 9 0 29.01 14.75 19.09 o 6 9 0 0.19 -16.61 39.95 o 7 9 0 1.60 9.71 24.40 o 8 9 0 11.75 34.27 25.87 o 9 9 0 1.32 -12.37 28.56 o 0 10 0 453.15 471.88 47.92 o 1 10 0 164.70 153.31 26.40 o 2 10 0 68.52 87.78 33.29 o 3 10 0 49.03 71.49 20.36 o 4 10 0 2.04 6.18 19.94 o 5 10 0 146.59 139.88 28.70 o 6 10 0 0.02 -22.29 22.29 o 7 10 0 39.98 -2.55 25.04 o 8 10 0 3.28 23.72 27.36 o 1 11 0 25.62 30.87 25.04 o 2 11 0 93.12 99.02 23.07 o 3 11 0 10.99 -8.98 28.36 o 4 11 0 136.17 108.68 30.50 o 5 11 0 22.77 37.73 29.55 o 6 11 0 22.94 36.20 31.61 o 7 11 0 9.14 6.58 33.08 o 0 12 0 0.51 -19.25 38.98 o 1 12 0 70.02 89.91 28.78 o 2 12 0 32.29 35.57 39.76 o 3 12 0 0.10 4.70 32.92 o 4 12 0 55.58 39.36 31.81 o 5 12 0 4.69 6.97 32.86 o 6 12 0 1.18 13.63 34.51 o 1 13 0 17.92 66.97 27.78 o 2 13 0 22.43 -4.75 34.26 o 3 13 0 34.88 48.23 83.64 o -12 1 1 6.30 -6.37 54.18 o -11 1 1 30.97 -3.57 37.57 o -10 1 1 30.23 27.28 30.23 o -9 1 1 714.30 681.11 43.36 o -8 1 1 149.19 140.48 26.55 o -7 1 1 738.57 736.97 60.49 o -6 1 1 3198.01 3251.98 72.55 o -5 1 1 673.50 665.22 20.86 o -4 1 1 3476.92 3480.32 74.01 o -3 1 1 829.69 860.46 42.04 o -2 1 1 3979.81 3824.66 90.30 o -1 1 1 13.18 33.00 8.59 o 0 1 1 774.47 775.32 23.57 o 1 1 1 589.67 582.81 19.10 o 2 1 1 208.13 178.06 10.39 o 3 1 1 6.41 5.99 9.99 o 4 1 1 900.47 997.84 31.01 o 5 1 1 216.53 227.66 16.21 o 6 1 1 289.83 307.13 20.49 o 7 1 1 860.28 868.89 43.45 o 8 1 1 274.57 268.46 53.27 o 9 1 1 849.58 950.19 73.72 o 10 1 1 18.50 45.48 31.92 o 11 1 1 276.38 349.38 71.86 o 12 1 1 106.38 103.30 57.63 o -12 2 1 58.94 85.93 39.07 o -11 2 1 48.61 60.01 34.92 o -10 2 1 117.11 93.60 32.20 o -9 2 1 63.45 42.11 21.22 o -8 2 1 410.05 404.77 21.09 o -7 2 1 2.37 39.08 26.12 o -6 2 1 23.22 39.11 11.42 o -5 2 1 31.49 38.66 10.07 o -4 2 1 113.78 122.41 10.59 o -3 2 1 217.51 222.78 13.69 o -2 2 1 1682.49 1601.32 35.15 o -1 2 1 2180.69 2158.30 64.61 o 0 2 1 596.79 579.13 22.31 o 1 2 1 9038.10 8513.93 169.92 o 2 2 1 382.52 396.16 15.67 o 3 2 1 1300.42 1329.23 32.73 o 4 2 1 416.26 448.68 15.83 o 5 2 1 1987.39 1981.70 47.00 o 6 2 1 52.97 73.74 22.71 o 7 2 1 367.50 383.59 25.12 o 8 2 1 27.03 -7.93 21.00 o 9 2 1 220.41 210.97 33.16 o 10 2 1 53.90 92.93 33.57 o 11 2 1 49.15 114.06 36.60 o 12 2 1 2.10 -8.65 118.07 o -12 3 1 1.94 -2.73 39.72 o -11 3 1 225.77 261.98 38.26 o -10 3 1 147.67 152.21 30.34 o -9 3 1 142.49 190.85 24.26 o -8 3 1 1086.20 1015.28 33.03 o -7 3 1 87.80 89.89 14.54 o -6 3 1 664.79 651.99 28.18 o -5 3 1 10.91 11.84 9.90 o -4 3 1 192.69 162.73 10.60 o -3 3 1 382.51 378.80 13.44 o -2 3 1 3517.55 3679.07 87.61 o -1 3 1 11201.58 10953.50 309.55 o 0 3 1 2469.53 2487.87 52.14 o 1 3 1 3130.09 3108.01 58.02 o 2 3 1 3.44 -0.46 5.56 o 3 3 1 1066.30 1072.26 26.64 o 4 3 1 763.87 760.81 21.89 o 5 3 1 1457.46 1414.36 81.61 o 6 3 1 250.83 276.86 16.07 o 7 3 1 347.79 354.00 23.98 o 8 3 1 0.82 6.54 22.25 o 9 3 1 94.59 103.68 29.14 o 10 3 1 136.09 154.52 27.32 o 11 3 1 72.27 98.72 36.85 o 12 3 1 140.24 161.46 42.89 o -12 4 1 2.51 74.35 66.53 o -11 4 1 70.56 52.48 52.33 o -10 4 1 9.09 7.67 19.95 o -9 4 1 17.55 54.79 43.23 o -8 4 1 30.90 9.81 17.37 o -7 4 1 4.65 11.07 13.63 o -6 4 1 70.70 62.03 12.61 o -5 4 1 36.69 23.52 11.56 o -4 4 1 662.80 622.78 19.76 o -3 4 1 86.89 85.38 17.31 o -2 4 1 1191.07 1247.14 43.48 o -1 4 1 64.37 71.30 11.94 o 0 4 1 68.71 55.88 10.87 o 1 4 1 61.70 70.96 7.10 o 2 4 1 358.00 370.80 14.36 o 3 4 1 62.79 75.07 8.83 o 4 4 1 372.27 420.06 18.52 o 5 4 1 0.42 -1.67 10.77 o 6 4 1 95.84 131.02 13.96 o 7 4 1 49.55 51.74 14.48 o 8 4 1 12.84 21.20 20.02 o 9 4 1 11.88 13.64 22.31 o 10 4 1 1.70 14.76 24.97 o 11 4 1 11.32 -7.05 28.17 o -12 5 1 22.70 57.61 64.29 o -11 5 1 144.08 106.71 37.26 o -10 5 1 16.67 -0.83 35.54 o -9 5 1 375.26 359.01 27.09 o -8 5 1 5.99 18.02 54.03 o -7 5 1 1935.99 1968.50 50.38 o -6 5 1 0.49 6.96 12.81 o -5 5 1 1116.92 1096.67 30.39 o -4 5 1 6.74 -4.49 9.32 o -3 5 1 119.89 115.75 16.59 o -2 5 1 1721.49 1770.65 63.71 o -1 5 1 261.08 289.11 22.68 o 0 5 1 1049.27 1060.80 34.53 o 1 5 1 679.70 687.03 17.72 o 2 5 1 593.23 607.26 18.46 o 3 5 1 36.14 32.22 7.99 o 4 5 1 418.57 417.81 16.47 o 5 5 1 158.81 157.92 13.24 o 6 5 1 1357.03 1346.99 37.12 o 7 5 1 0.15 -9.37 17.70 o 8 5 1 145.78 195.71 34.96 o 9 5 1 0.97 -11.11 21.64 o 10 5 1 65.03 42.78 32.42 o 11 5 1 20.41 16.12 37.03 o -11 6 1 33.05 90.34 54.23 o -10 6 1 9.21 -2.80 31.02 o -9 6 1 6.51 -25.64 37.39 o -8 6 1 112.90 102.97 21.17 o -7 6 1 27.85 39.69 18.41 o -6 6 1 53.65 90.29 29.53 o -5 6 1 24.77 31.50 15.36 o -4 6 1 4.17 6.82 13.59 o -3 6 1 38.87 27.42 12.95 o -2 6 1 863.84 858.56 29.38 o -1 6 1 17.52 27.77 10.98 o 0 6 1 14.69 8.78 8.50 o 1 6 1 388.29 423.62 19.98 o 2 6 1 496.88 488.30 15.81 o 3 6 1 0.17 -0.92 9.03 o 4 6 1 697.59 684.88 20.33 o 5 6 1 20.45 32.19 11.17 o 6 6 1 308.01 318.13 22.16 o 7 6 1 320.82 280.69 45.67 o 8 6 1 14.23 27.94 27.02 o 9 6 1 3.98 17.23 29.70 o 10 6 1 21.10 -47.38 47.38 o 11 6 1 26.67 78.46 71.01 o -11 7 1 0.01 -6.26 39.62 o -10 7 1 34.61 69.68 44.73 o -9 7 1 29.00 31.92 31.37 o -8 7 1 472.19 491.79 38.11 o -7 7 1 50.01 26.00 19.41 o -6 7 1 1293.52 1287.04 100.28 o -5 7 1 63.24 80.67 25.66 o -4 7 1 87.15 94.04 16.85 o -3 7 1 649.17 638.07 23.87 o -2 7 1 412.90 402.98 20.86 o -1 7 1 2080.72 2171.04 86.78 o 0 7 1 199.78 207.40 12.59 o 1 7 1 1604.70 1604.76 39.02 o 2 7 1 20.76 6.96 9.58 o 3 7 1 212.81 223.16 16.49 o 4 7 1 28.89 33.88 13.05 o 5 7 1 387.55 362.46 19.83 o 6 7 1 50.90 36.38 18.50 o 7 7 1 405.68 390.68 32.74 o 8 7 1 23.70 -2.17 27.54 o 9 7 1 186.08 246.50 67.88 o 10 7 1 5.36 32.91 35.57 o -10 8 1 25.95 23.56 36.75 o -9 8 1 7.33 7.22 32.34 o -8 8 1 0.61 -2.08 28.62 o -7 8 1 99.02 71.93 21.51 o -6 8 1 374.93 361.33 30.61 o -5 8 1 167.19 160.15 18.26 o -4 8 1 510.11 517.84 23.69 o -3 8 1 668.94 679.56 34.47 o -2 8 1 98.13 138.60 16.70 o -1 8 1 157.02 173.79 16.65 o 0 8 1 15.44 26.36 17.53 o 1 8 1 0.65 -2.45 13.41 o 2 8 1 337.70 332.82 18.07 o 3 8 1 104.03 93.03 19.24 o 4 8 1 164.06 131.54 15.84 o 5 8 1 135.84 123.94 24.77 o 6 8 1 363.63 356.03 26.32 o 7 8 1 0.13 -20.21 20.21 o 8 8 1 52.76 36.66 40.74 o 9 8 1 9.07 6.62 26.26 o 10 8 1 19.08 40.61 30.35 o -9 9 1 203.71 232.91 38.85 o -8 9 1 20.35 19.56 31.74 o -7 9 1 134.99 153.96 25.92 o -6 9 1 18.06 19.05 18.52 o -5 9 1 24.86 31.06 23.61 o -4 9 1 217.62 254.62 38.58 o -3 9 1 35.01 43.27 15.68 o -2 9 1 200.74 231.31 54.24 o -1 9 1 313.52 322.93 38.91 o 0 9 1 492.49 475.71 31.56 o 1 9 1 45.27 39.10 17.89 o 2 9 1 15.08 10.84 17.41 o 3 9 1 41.65 44.60 17.84 o 4 9 1 102.27 127.10 40.33 o 5 9 1 0.00 -12.54 41.01 o 6 9 1 118.97 161.07 23.28 o 7 9 1 0.22 13.70 39.28 o 8 9 1 169.60 211.14 28.20 o 9 9 1 0.86 8.77 39.09 o -8 10 1 0.92 -4.20 44.15 o -7 10 1 0.50 -24.53 24.53 o -6 10 1 85.99 81.15 23.93 o -5 10 1 14.58 8.84 18.37 o -4 10 1 226.63 262.08 25.01 o -3 10 1 0.16 -11.76 19.82 o -2 10 1 127.87 141.40 25.68 o -1 10 1 0.70 -4.41 22.39 o 0 10 1 47.00 35.45 22.50 o 1 10 1 1.70 -13.42 19.03 o 2 10 1 159.84 155.09 30.08 o 3 10 1 318.31 333.43 32.76 o 4 10 1 549.25 508.65 38.68 o 5 10 1 427.47 413.26 37.29 o 6 10 1 53.34 43.61 46.63 o 7 10 1 24.49 33.32 31.25 o 8 10 1 16.51 -27.35 27.35 o -7 11 1 54.43 65.01 34.82 o -6 11 1 73.81 28.99 32.04 o -5 11 1 1.38 9.11 29.07 o -4 11 1 102.89 123.22 40.37 o -3 11 1 35.70 48.57 23.07 o -2 11 1 17.36 9.26 25.37 o -1 11 1 152.12 145.77 48.18 o 0 11 1 220.69 219.10 29.91 o 1 11 1 160.61 185.85 61.29 o 2 11 1 149.57 137.71 24.14 o 3 11 1 3.93 -14.28 27.31 o 4 11 1 7.67 -5.29 40.85 o 5 11 1 38.87 38.31 29.59 o 6 11 1 37.55 27.92 31.88 o 7 11 1 102.23 126.83 51.54 o -6 12 1 30.22 -18.71 45.00 o -5 12 1 58.50 79.30 34.49 o -4 12 1 53.87 93.50 33.73 o -3 12 1 29.81 19.96 37.39 o -2 12 1 6.42 11.03 25.04 o -1 12 1 24.83 66.69 35.50 o 0 12 1 5.29 39.98 31.67 o 1 12 1 13.14 36.84 24.22 o 2 12 1 7.79 12.08 30.88 o 3 12 1 7.79 11.43 30.75 o 4 12 1 3.48 10.65 31.79 o 5 12 1 6.66 6.27 32.73 o -4 13 1 2.18 40.30 36.04 o -3 13 1 0.22 24.32 35.34 o -2 13 1 50.22 49.02 28.55 o -1 13 1 5.15 -14.36 30.76 o 0 13 1 26.20 51.36 27.91 o 1 13 1 41.78 64.20 35.90 o 2 13 1 5.88 -31.33 35.21 o 3 13 1 20.46 36.27 34.73 o -13 0 2 14.93 11.01 59.71 o -12 0 2 133.43 134.70 56.80 o -11 0 2 15.36 -8.33 45.93 o -10 0 2 11.98 -39.96 39.96 o -9 0 2 574.22 660.73 59.18 o -8 0 2 257.51 264.88 41.69 o -7 0 2 888.13 867.62 58.68 o -6 0 2 2029.55 2100.12 71.58 o -5 0 2 53.24 51.87 13.54 o -4 0 2 567.34 589.83 26.11 o -3 0 2 770.28 751.43 28.69 o -2 0 2 540.15 514.11 20.51 o -1 0 2 8050.65 7634.25 215.61 o 0 0 2 749.80 732.23 34.20 o 1 0 2 133.70 176.89 15.90 o 2 0 2 115.51 88.41 17.41 o 3 0 2 3481.52 3110.51 133.77 o 4 0 2 2232.51 2372.30 109.54 o 5 0 2 1248.21 1239.44 72.32 o 6 0 2 2008.15 2104.85 108.92 o 7 0 2 554.60 709.82 64.02 o 8 0 2 3047.55 2954.67 148.88 o 9 0 2 316.27 309.59 54.21 o 10 0 2 314.84 324.09 57.48 o 11 0 2 5.03 35.74 50.77 o 12 0 2 8.91 18.69 57.36 o -12 1 2 21.50 38.33 38.43 o -11 1 2 10.82 75.92 35.29 o -10 1 2 4.88 -26.58 29.34 o -9 1 2 41.27 59.98 37.86 o -8 1 2 0.03 -0.69 16.69 o -7 1 2 372.19 395.58 18.94 o -6 1 2 95.47 81.48 11.94 o -5 1 2 2388.88 2358.84 53.48 o -4 1 2 815.84 793.22 23.05 o -3 1 2 633.70 648.51 19.92 o -2 1 2 1.11 2.61 9.51 o -1 1 2 3439.34 3282.07 95.68 o 0 1 2 2240.22 2135.00 51.59 o 1 1 2 898.54 865.28 20.80 o 2 1 2 1110.98 1095.98 26.39 o 3 1 2 31.00 43.76 22.67 o 4 1 2 4258.97 4342.51 130.66 o 5 1 2 1084.13 1080.66 35.89 o 6 1 2 163.71 165.23 24.34 o 7 1 2 367.87 334.31 36.47 o 8 1 2 193.79 214.09 30.36 o 9 1 2 42.09 40.03 29.84 o 10 1 2 316.64 368.80 40.17 o 11 1 2 73.68 103.60 37.51 o 12 1 2 26.44 71.06 42.47 o -12 2 2 47.26 34.88 38.86 o -11 2 2 0.07 -21.45 32.59 o -10 2 2 255.38 279.48 42.47 o -9 2 2 68.70 83.64 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