#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:12:02 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180980 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/60/2206099.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_2206099_Fobs loop_ _publ_author_name 'Wang, Wei' 'Zhao, Bing' 'Zhang, Wen-Qin' _publ_section_title ; 2,2'-Bis(1-phenyl-1H-tetrazol-5-ylsulfanyl) ether ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1639 _journal_page_last o1640 _journal_volume 61 _journal_year 2005 _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.2873 _cell_length_b 18.6574 _cell_length_c 30.0468 _exptl_crystal_F_000 1776.00 _reflns_d_resolution_high 0.7998 _cod_data_source_file wn6352Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 040810E in Pbca' _shelx_refln_list_code 4 _shelx_f_calc_maximum 369.69 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, 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 2 0 0 22613.97 22361.75 536.27 o 4 0 0 4208.63 4680.15 181.38 o 6 0 0 6571.79 6198.02 249.24 o 8 0 0 303.54 291.55 93.92 o 2 1 0 47561.32 46191.60 1745.43 o 4 1 0 5709.92 6259.74 125.73 o 6 1 0 1.89 -6.26 47.05 o 8 1 0 721.74 939.93 91.85 o 0 2 0 504.95 80.50 10.71 o 2 2 0 12775.04 13368.99 238.42 o 4 2 0 1018.38 1105.59 97.72 o 6 2 0 1704.48 1557.40 84.05 o 8 2 0 471.52 469.71 101.91 o 2 3 0 1068.48 1103.03 36.44 o 4 3 0 17034.31 17901.43 474.35 o 6 3 0 76.92 88.02 39.27 o 8 3 0 351.93 437.62 60.88 o 0 4 0 5383.26 5529.44 84.38 o 2 4 0 2118.37 2261.22 44.57 o 4 4 0 119.45 110.64 32.77 o 6 4 0 623.10 576.88 50.48 o 8 4 0 31.71 62.86 54.66 o 2 5 0 8242.60 8618.47 128.29 o 4 5 0 286.39 330.93 32.15 o 6 5 0 1053.08 1170.14 62.47 o 8 5 0 167.99 100.95 73.92 o 0 6 0 69129.84 70534.13 1126.55 o 2 6 0 3433.69 3503.13 55.08 o 4 6 0 1027.40 979.64 44.08 o 6 6 0 623.40 577.87 50.75 o 8 6 0 239.78 303.67 56.64 o 2 7 0 623.54 751.41 24.80 o 4 7 0 1146.33 1231.72 49.64 o 6 7 0 203.37 192.01 47.39 o 8 7 0 536.52 574.65 77.90 o 0 8 0 14201.93 15600.73 223.84 o 2 8 0 3023.38 3341.98 56.12 o 4 8 0 241.15 313.33 29.99 o 6 8 0 176.87 227.61 41.67 o 8 8 0 22.56 55.14 62.80 o 2 9 0 206.51 301.47 27.53 o 4 9 0 2496.58 2350.64 72.24 o 6 9 0 505.27 485.96 46.27 o 8 9 0 206.66 242.42 76.46 o 0 10 0 6965.95 7850.99 132.90 o 2 10 0 1266.37 1378.30 32.58 o 4 10 0 10.73 48.53 31.08 o 6 10 0 3.39 0.15 38.80 o 8 10 0 1.63 -7.65 70.90 o 2 11 0 879.96 924.27 28.81 o 4 11 0 0.10 37.37 32.66 o 6 11 0 164.14 79.13 55.96 o 8 11 0 22.11 -12.17 72.23 o 0 12 0 2137.28 2432.83 68.77 o 2 12 0 548.67 664.08 31.54 o 4 12 0 894.50 889.84 51.41 o 6 12 0 25.16 78.44 55.35 o 2 13 0 9.96 15.68 23.64 o 4 13 0 57.95 47.57 35.33 o 6 13 0 53.74 201.15 62.34 o 0 14 0 863.22 814.43 46.15 o 2 14 0 7.06 13.05 32.39 o 4 14 0 1606.84 1722.28 92.27 o 6 14 0 2.88 -47.91 55.07 o 2 15 0 5.58 31.28 26.57 o 4 15 0 11.55 67.21 53.45 o 6 15 0 68.58 61.21 68.14 o 0 16 0 5599.35 5391.51 214.34 o 2 16 0 3097.47 2959.44 80.55 o 4 16 0 132.24 81.04 187.38 o 6 16 0 86.62 -47.38 62.60 o 2 17 0 0.18 47.68 51.47 o 4 17 0 838.08 572.34 94.30 o 6 17 0 59.97 -1.92 181.57 o 0 18 0 1175.96 1211.75 75.68 o 2 18 0 1011.67 960.02 74.79 o 4 18 0 225.90 196.12 109.07 o 2 19 0 65.02 137.52 52.62 o 4 19 0 290.75 200.18 54.87 o 0 20 0 662.56 677.16 66.84 o 2 20 0 26.02 112.93 69.79 o 4 20 0 246.50 161.77 58.31 o 2 21 0 172.19 162.95 50.38 o 2 22 0 11.20 45.67 51.35 o 1 1 1 13381.35 13638.51 145.80 o 2 1 1 34148.34 34579.32 401.84 o 3 1 1 62.91 60.85 18.99 o 4 1 1 1092.38 1195.46 38.72 o 5 1 1 1314.66 1335.01 45.52 o 6 1 1 1.06 -32.11 32.11 o 7 1 1 0.27 -12.21 45.74 o 8 1 1 7.69 -2.78 47.78 o 9 1 1 63.42 216.11 62.82 o 0 2 1 6810.54 4249.19 468.16 o 1 2 1 1429.74 1314.15 18.77 o 2 2 1 2290.32 2261.73 44.13 o 3 2 1 12.68 11.61 18.03 o 4 2 1 978.92 1018.78 35.81 o 5 2 1 854.68 932.22 39.04 o 6 2 1 1412.60 1440.23 68.29 o 7 2 1 1.33 10.66 36.74 o 8 2 1 38.72 71.69 49.99 o 9 2 1 23.81 49.58 47.07 o 1 3 1 0.05 -3.68 6.65 o 2 3 1 6191.56 6365.97 68.95 o 3 3 1 267.75 324.46 23.67 o 4 3 1 1409.87 1464.09 46.99 o 5 3 1 105.72 199.86 42.99 o 6 3 1 387.35 403.04 40.14 o 7 3 1 7.99 -33.91 33.91 o 8 3 1 360.99 373.04 41.27 o 9 3 1 22.23 88.19 74.11 o 0 4 1 0.12 0.71 9.38 o 1 4 1 672.82 764.37 17.85 o 2 4 1 5194.24 5411.40 60.91 o 3 4 1 1417.91 1378.36 30.96 o 4 4 1 1787.42 1757.87 40.87 o 5 4 1 424.72 423.17 27.41 o 6 4 1 324.20 354.45 30.27 o 7 4 1 40.78 44.63 38.82 o 8 4 1 24.27 21.96 38.18 o 1 5 1 7108.42 7422.80 55.83 o 2 5 1 2475.51 2615.59 33.10 o 3 5 1 823.34 826.79 24.44 o 4 5 1 2990.70 2899.85 53.18 o 5 5 1 1754.02 1589.64 43.86 o 6 5 1 369.57 456.90 32.13 o 7 5 1 57.32 74.77 30.76 o 8 5 1 129.59 196.85 42.51 o 0 6 1 3360.03 3171.00 42.93 o 1 6 1 2809.12 2823.53 27.85 o 2 6 1 1847.30 1966.79 28.56 o 3 6 1 254.69 184.93 14.54 o 4 6 1 1922.85 2067.99 47.33 o 5 6 1 90.48 103.49 22.61 o 6 6 1 460.25 508.39 32.01 o 7 6 1 147.54 134.20 32.05 o 8 6 1 9.20 51.66 38.86 o 1 7 1 284.55 269.53 10.69 o 2 7 1 23.06 14.33 10.32 o 3 7 1 49.81 31.17 13.28 o 4 7 1 2316.34 2447.72 45.30 o 5 7 1 344.17 318.52 25.12 o 6 7 1 35.45 46.72 29.77 o 7 7 1 189.05 210.60 36.13 o 8 7 1 235.92 260.67 44.57 o 0 8 1 14649.72 15024.41 337.54 o 1 8 1 4489.09 4222.50 39.78 o 2 8 1 1955.43 2196.97 28.56 o 3 8 1 72.28 85.34 14.06 o 4 8 1 4351.91 4397.32 64.29 o 5 8 1 2097.75 2078.99 50.79 o 6 8 1 6.91 13.83 27.46 o 7 8 1 314.40 368.48 42.74 o 8 8 1 91.18 44.46 49.60 o 1 9 1 349.93 339.57 13.95 o 2 9 1 6332.98 6341.69 56.19 o 3 9 1 1883.08 1805.50 31.55 o 4 9 1 125.00 198.14 25.62 o 5 9 1 128.87 137.22 24.49 o 6 9 1 178.00 137.89 28.35 o 7 9 1 143.48 156.18 44.56 o 8 9 1 491.94 496.75 55.26 o 0 10 1 287.58 243.03 21.45 o 1 10 1 1266.03 1389.67 22.90 o 2 10 1 1193.78 1255.04 22.08 o 3 10 1 1981.47 2029.45 37.35 o 4 10 1 1869.11 1877.11 46.56 o 5 10 1 47.89 64.97 25.59 o 6 10 1 33.37 74.34 31.84 o 7 10 1 37.80 26.06 42.08 o 8 10 1 23.31 9.03 50.74 o 1 11 1 119.25 154.37 13.43 o 2 11 1 247.22 231.99 14.40 o 3 11 1 2.68 -3.92 17.75 o 4 11 1 1886.19 1909.52 48.65 o 5 11 1 2065.96 1996.21 52.84 o 6 11 1 181.54 245.06 41.27 o 7 11 1 102.67 133.17 48.96 o 8 11 1 0.76 13.52 52.15 o 0 12 1 1616.12 1757.32 40.37 o 1 12 1 209.90 200.16 14.99 o 2 12 1 1001.57 1016.79 24.17 o 3 12 1 832.49 853.71 30.30 o 4 12 1 728.64 663.25 32.39 o 5 12 1 107.55 118.22 30.79 o 6 12 1 107.65 99.52 39.76 o 7 12 1 80.23 74.27 42.49 o 1 13 1 224.71 236.76 16.95 o 2 13 1 110.62 89.87 18.88 o 3 13 1 1.02 13.46 19.77 o 4 13 1 61.79 37.35 23.75 o 5 13 1 2.17 1.77 32.52 o 6 13 1 17.48 68.71 39.69 o 7 13 1 228.20 242.11 47.96 o 0 14 1 1756.45 1684.97 42.17 o 1 14 1 1057.32 1084.18 27.98 o 2 14 1 65.95 108.34 20.62 o 3 14 1 36.98 39.31 23.68 o 4 14 1 21.71 4.85 28.51 o 5 14 1 93.37 34.23 37.54 o 6 14 1 172.19 127.29 42.20 o 7 14 1 1.54 -1.78 50.32 o 1 15 1 5.01 37.57 19.01 o 2 15 1 539.70 491.16 23.61 o 3 15 1 17.40 54.70 26.26 o 4 15 1 989.32 986.13 62.34 o 5 15 1 69.84 98.13 61.22 o 6 15 1 54.73 102.45 43.29 o 0 16 1 317.33 288.96 33.92 o 1 16 1 163.83 158.67 21.58 o 2 16 1 152.77 162.98 22.16 o 3 16 1 0.01 -13.45 26.09 o 4 16 1 5.05 -22.05 32.98 o 5 16 1 13.61 2.37 47.74 o 6 16 1 55.05 22.89 44.86 o 1 17 1 26.67 22.85 25.65 o 2 17 1 4.03 -29.30 29.30 o 3 17 1 80.67 97.14 29.93 o 4 17 1 78.99 72.20 35.89 o 5 17 1 78.88 33.19 42.83 o 6 17 1 38.38 -4.13 53.20 o 0 18 1 597.84 611.76 42.19 o 1 18 1 173.88 202.04 24.75 o 2 18 1 264.03 280.47 79.51 o 3 18 1 95.04 92.61 30.00 o 4 18 1 103.05 104.30 69.20 o 5 18 1 0.01 -5.88 35.94 o 1 19 1 76.39 126.98 29.12 o 2 19 1 69.64 71.73 33.67 o 3 19 1 85.63 74.55 32.35 o 4 19 1 102.70 55.22 33.20 o 5 19 1 95.97 79.36 80.42 o 0 20 1 47.95 122.26 131.38 o 1 20 1 40.52 56.52 31.46 o 2 20 1 9.42 65.63 35.40 o 3 20 1 54.85 6.40 31.13 o 4 20 1 260.02 251.13 56.45 o 1 21 1 0.03 21.62 36.21 o 2 21 1 135.98 215.52 52.88 o 3 21 1 2.34 9.22 31.87 o 0 22 1 610.69 644.89 88.50 o 1 22 1 85.26 72.53 54.31 o 2 22 1 67.06 89.89 45.49 o 3 22 1 49.17 158.14 103.72 o 1 23 1 46.11 63.19 42.78 o 0 0 2 941.49 -4.00 4.00 o 1 0 2 229.86 347.94 18.54 o 2 0 2 212.80 235.18 24.00 o 3 0 2 597.95 519.39 36.50 o 4 0 2 1257.59 1161.87 61.05 o 5 0 2 847.85 913.68 60.97 o 6 0 2 1005.98 952.12 76.76 o 7 0 2 96.31 64.51 63.28 o 8 0 2 32.29 9.31 66.96 o 9 0 2 41.72 38.10 87.22 o 1 1 2 172.87 140.15 8.00 o 2 1 2 10419.82 10406.25 135.81 o 3 1 2 12808.55 13298.26 205.98 o 4 1 2 5423.27 5560.72 99.43 o 5 1 2 60.99 79.68 27.58 o 6 1 2 45.27 13.80 30.34 o 7 1 2 9.89 72.02 38.77 o 8 1 2 222.65 242.48 51.81 o 9 1 2 97.41 187.83 55.16 o 0 2 2 5907.06 6308.69 110.83 o 1 2 2 17366.38 17107.02 162.88 o 2 2 2 429.62 428.01 18.38 o 3 2 2 5431.18 5645.35 92.36 o 4 2 2 356.70 295.30 28.08 o 5 2 2 479.42 526.26 32.30 o 6 2 2 1535.70 1493.95 68.38 o 7 2 2 32.01 55.46 49.36 o 8 2 2 0.00 29.51 43.59 o 9 2 2 58.43 119.98 58.55 o 1 3 2 253.48 260.51 9.91 o 2 3 2 21292.54 21803.69 197.18 o 3 3 2 1642.73 1543.84 37.26 o 4 3 2 337.12 388.61 23.57 o 5 3 2 5016.59 4950.57 100.38 o 6 3 2 80.69 48.04 27.46 o 7 3 2 180.70 232.14 38.67 o 8 3 2 781.51 902.77 56.46 o 9 3 2 9.21 92.21 111.76 o 0 4 2 58596.42 59643.95 536.40 o 1 4 2 14140.20 14451.98 115.92 o 2 4 2 1932.99 1851.66 45.91 o 3 4 2 58.57 94.08 16.01 o 4 4 2 1186.65 1333.56 39.84 o 5 4 2 14.91 17.21 23.53 o 6 4 2 952.56 1011.71 45.77 o 7 4 2 35.11 40.59 30.46 o 8 4 2 45.93 92.53 43.75 o 1 5 2 647.98 625.08 12.75 o 2 5 2 442.48 456.25 14.73 o 3 5 2 610.17 581.00 18.60 o 4 5 2 1738.81 1793.74 41.40 o 5 5 2 161.94 167.28 21.99 o 6 5 2 256.73 280.71 29.53 o 7 5 2 9.90 69.97 52.52 o 8 5 2 26.03 21.06 36.95 o 0 6 2 10116.19 10280.41 106.42 o 1 6 2 1602.39 1607.54 19.66 o 2 6 2 493.10 465.98 14.67 o 3 6 2 833.00 833.69 22.22 o 4 6 2 655.31 680.38 25.91 o 5 6 2 282.23 257.69 23.90 o 6 6 2 335.31 323.15 26.81 o 7 6 2 15.06 71.29 33.46 o 8 6 2 2.32 71.56 58.65 o 1 7 2 653.11 633.08 13.57 o 2 7 2 943.30 1076.46 28.86 o 3 7 2 175.56 169.09 14.99 o 4 7 2 1320.07 1387.23 33.92 o 5 7 2 113.89 110.57 21.45 o 6 7 2 84.56 93.53 25.71 o 7 7 2 98.45 64.53 35.00 o 8 7 2 8.56 -25.11 44.54 o 0 8 2 1988.84 2227.88 47.63 o 1 8 2 2778.56 2955.54 31.81 o 2 8 2 55.94 117.99 11.46 o 3 8 2 378.37 441.42 19.08 o 4 8 2 1468.21 1511.27 36.07 o 5 8 2 81.17 111.44 25.21 o 6 8 2 34.05 58.69 29.94 o 7 8 2 19.46 55.24 37.46 o 8 8 2 90.85 72.00 42.44 o 1 9 2 1732.60 1873.07 25.37 o 2 9 2 278.60 325.70 13.98 o 3 9 2 2631.03 2647.92 39.76 o 4 9 2 823.86 881.77 33.35 o 5 9 2 360.59 462.07 33.96 o 6 9 2 570.28 604.96 39.21 o 7 9 2 60.51 53.28 35.63 o 8 9 2 1.24 -21.35 49.68 o 0 10 2 622.37 569.11 24.07 o 1 10 2 3530.14 3615.37 38.67 o 2 10 2 5.74 -0.36 13.14 o 3 10 2 16.35 4.69 16.69 o 4 10 2 72.66 91.75 20.36 o 5 10 2 1026.06 996.58 39.47 o 6 10 2 380.59 293.72 35.28 o 7 10 2 206.04 203.00 39.10 o 8 10 2 57.90 32.72 52.07 o 1 11 2 593.41 596.60 17.22 o 2 11 2 371.21 379.55 16.95 o 3 11 2 744.49 739.41 25.26 o 4 11 2 118.08 126.61 26.89 o 5 11 2 847.41 791.81 40.07 o 6 11 2 9.03 18.82 32.38 o 7 11 2 145.22 176.55 51.51 o 8 11 2 23.08 37.26 50.39 o 0 12 2 172.28 135.47 20.23 o 1 12 2 169.27 173.67 14.57 o 2 12 2 598.11 570.62 19.93 o 3 12 2 248.29 188.43 21.55 o 4 12 2 0.60 7.02 22.95 o 5 12 2 378.20 362.90 35.18 o 6 12 2 10.74 55.66 36.76 o 7 12 2 28.80 134.18 46.20 o 1 13 2 1225.49 1252.33 27.10 o 2 13 2 17.17 3.86 15.87 o 3 13 2 69.89 143.81 24.57 o 4 13 2 11.54 -12.81 25.98 o 5 13 2 902.32 909.59 47.30 o 6 13 2 0.27 43.05 39.45 o 7 13 2 17.63 51.62 49.32 o 0 14 2 1740.70 1653.15 47.35 o 1 14 2 160.60 227.23 23.03 o 2 14 2 204.95 259.76 20.55 o 3 14 2 1619.54 1495.23 44.17 o 4 14 2 35.19 12.87 26.95 o 5 14 2 0.08 28.49 34.91 o 6 14 2 203.12 227.70 45.49 o 7 14 2 0.83 71.03 47.41 o 1 15 2 3257.23 3330.50 49.32 o 2 15 2 212.50 209.56 22.30 o 3 15 2 910.07 871.48 37.42 o 4 15 2 478.62 530.87 38.27 o 5 15 2 24.19 -41.91 62.43 o 6 15 2 59.45 69.42 44.48 o 0 16 2 225.88 176.19 32.50 o 1 16 2 306.48 369.50 24.03 o 2 16 2 49.88 11.30 22.22 o 3 16 2 677.43 736.82 38.70 o 4 16 2 12.40 -1.26 32.76 o 5 16 2 296.95 313.80 49.75 o 6 16 2 6.36 71.18 49.94 o 1 17 2 469.40 539.03 28.51 o 2 17 2 350.14 355.22 27.90 o 3 17 2 0.43 -31.23 31.23 o 4 17 2 11.03 -34.05 34.05 o 5 17 2 221.40 212.59 46.20 o 6 17 2 12.07 58.48 65.77 o 0 18 2 1484.73 1521.65 70.42 o 1 18 2 231.13 230.75 26.41 o 2 18 2 1.32 35.87 33.97 o 3 18 2 297.11 325.27 41.84 o 4 18 2 73.48 50.42 46.80 o 5 18 2 8.00 -2.73 72.38 o 1 19 2 167.57 283.98 31.61 o 2 19 2 542.28 464.90 132.36 o 3 19 2 0.01 9.35 38.29 o 4 19 2 179.61 65.23 88.23 o 5 19 2 440.75 382.99 93.60 o 0 20 2 637.71 708.71 53.65 o 1 20 2 4.44 -3.23 30.25 o 2 20 2 16.85 26.88 40.62 o 3 20 2 311.60 292.12 84.80 o 4 20 2 80.63 46.35 66.54 o 1 21 2 170.90 202.18 68.62 o 2 21 2 80.72 135.27 40.12 o 3 21 2 86.36 58.31 35.01 o 0 22 2 122.55 108.36 67.86 o 1 22 2 138.51 149.75 43.74 o 2 22 2 17.42 32.43 36.81 o 1 23 2 6.81 -29.55 61.41 o 1 1 3 13653.18 13791.41 149.23 o 2 1 3 5277.77 5545.36 81.99 o 3 1 3 806.37 836.22 31.46 o 4 1 3 23.78 52.55 27.45 o 5 1 3 122.40 149.20 26.77 o 6 1 3 490.65 513.85 38.66 o 7 1 3 404.03 339.06 41.19 o 8 1 3 76.42 58.12 48.34 o 9 1 3 1.33 49.62 54.69 o 0 2 3 149.05 146.30 8.77 o 1 2 3 36084.76 34964.45 394.23 o 2 2 3 3747.82 3768.38 54.21 o 3 2 3 11.24 11.09 16.44 o 4 2 3 2221.25 2145.99 56.48 o 5 2 3 1.96 -16.43 26.40 o 6 2 3 201.69 241.92 36.98 o 7 2 3 92.42 75.65 36.29 o 8 2 3 40.05 83.41 43.99 o 9 2 3 19.78 158.58 65.15 o 1 3 3 4756.42 4578.63 49.19 o 2 3 3 2020.73 2141.54 32.22 o 3 3 3 10.65 19.45 17.93 o 4 3 3 4933.12 5244.46 85.69 o 5 3 3 0.09 15.74 22.24 o 6 3 3 5.00 10.61 27.32 o 7 3 3 76.35 83.20 30.88 o 8 3 3 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