#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:34:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181255 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/33/2233345.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_2233345_Fobs loop_ _publ_author_name 'Wang, Zi-Jia' _publ_section_title ; Bis{2-[(pyridin-4-yl-\kN)sulfanyl]pyrazine}silver(I) tetrafluoridoborate ; _journal_coeditor_code ZQ2141 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m4 _journal_volume 68 _journal_year 2012 _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 91.666 _cell_angle_gamma 90.000 _cell_length_a 7.2232 _cell_length_b 16.4826 _cell_length_c 17.6098 _exptl_crystal_F_000 1136.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file zq2141Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 276.84 _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 72064.46 63130.74 2039.04 o 4 0 0 5747.02 6074.01 204.42 o 6 0 0 7195.10 7687.85 261.66 o 8 0 0 1368.29 1490.14 42.23 o 1 1 0 0.37 8.92 2.23 o 2 1 0 216.69 252.74 9.46 o 3 1 0 0.21 3.47 2.15 o 4 1 0 132.73 139.60 12.23 o 5 1 0 2.43 1.12 2.46 o 6 1 0 136.35 143.36 8.27 o 7 1 0 8.82 14.95 6.85 o 8 1 0 140.92 135.13 10.20 o 0 2 0 20827.90 18791.86 1959.50 o 1 2 0 1473.72 1719.25 27.62 o 2 2 0 13253.86 13572.05 309.60 o 3 2 0 9479.82 10361.30 185.31 o 4 2 0 9503.93 9646.26 151.67 o 5 2 0 247.66 261.84 9.26 o 6 2 0 3291.45 3372.37 59.73 o 7 2 0 205.94 298.56 12.50 o 8 2 0 3697.01 3566.62 75.69 o 1 3 0 159.04 190.84 3.11 o 2 3 0 136.14 126.38 4.01 o 3 3 0 6.74 6.69 2.58 o 4 3 0 90.20 93.88 5.56 o 5 3 0 2.48 8.88 3.97 o 6 3 0 108.20 121.50 7.61 o 7 3 0 38.08 79.06 5.80 o 8 3 0 107.38 112.56 7.83 o 0 4 0 4371.61 4532.60 523.33 o 1 4 0 31672.64 30632.79 503.40 o 2 4 0 8922.04 8650.41 97.49 o 3 4 0 4027.66 4088.75 62.66 o 4 4 0 11248.08 11245.69 202.78 o 5 4 0 2368.35 2446.08 45.83 o 6 4 0 3312.73 3476.08 52.32 o 7 4 0 16.28 131.61 8.92 o 8 4 0 875.21 875.22 21.11 o 1 5 0 599.48 593.50 8.73 o 2 5 0 33.00 51.01 3.51 o 3 5 0 30.37 43.62 2.14 o 4 5 0 193.11 219.59 7.42 o 5 5 0 69.38 66.39 4.64 o 6 5 0 92.74 107.81 6.58 o 7 5 0 0.23 0.38 4.48 o 8 5 0 0.85 -3.20 6.01 o 0 6 0 4244.43 2909.52 101.10 o 1 6 0 20.40 29.00 6.33 o 2 6 0 12553.66 13132.13 136.34 o 3 6 0 1375.32 1481.31 18.41 o 4 6 0 4267.54 4171.15 58.80 o 5 6 0 120.39 126.53 5.78 o 6 6 0 3676.88 3701.44 54.76 o 7 6 0 1076.35 1045.53 26.99 o 8 6 0 318.66 319.16 12.83 o 1 7 0 471.79 485.47 8.37 o 2 7 0 32.39 46.75 1.76 o 3 7 0 140.11 162.12 3.60 o 4 7 0 263.24 293.00 7.20 o 5 7 0 90.21 85.62 4.29 o 6 7 0 87.84 89.42 5.88 o 7 7 0 19.10 20.90 5.66 o 8 7 0 118.46 123.64 8.94 o 0 8 0 3979.16 4325.93 103.76 o 1 8 0 43.80 39.01 2.16 o 2 8 0 36989.55 36845.26 320.91 o 3 8 0 408.77 435.25 8.72 o 4 8 0 9325.89 9527.07 109.43 o 5 8 0 28.12 14.16 2.19 o 6 8 0 2521.38 2493.63 39.67 o 7 8 0 31.24 87.09 8.09 o 1 9 0 1129.07 1164.24 17.01 o 2 9 0 339.18 372.83 7.43 o 3 9 0 52.95 64.10 3.79 o 4 9 0 19.66 16.14 2.87 o 5 9 0 10.13 14.90 3.41 o 6 9 0 107.60 100.00 6.95 o 7 9 0 34.59 43.13 5.81 o 0 10 0 6729.77 7236.91 170.77 o 1 10 0 601.91 659.07 11.13 o 2 10 0 2064.16 2031.12 30.79 o 3 10 0 149.54 146.77 4.90 o 4 10 0 3795.21 3763.32 54.24 o 5 10 0 970.17 943.97 18.64 o 6 10 0 4215.32 3939.39 80.06 o 7 10 0 9.21 35.36 5.61 o 1 11 0 1520.25 1528.27 24.38 o 2 11 0 639.60 635.12 12.60 o 3 11 0 134.90 139.08 7.37 o 4 11 0 57.61 48.90 5.55 o 5 11 0 9.26 7.07 3.48 o 6 11 0 16.81 17.61 5.28 o 7 11 0 2.16 3.22 3.56 o 0 12 0 2416.39 2572.73 51.00 o 1 12 0 1297.48 1392.65 26.90 o 2 12 0 3969.17 4076.04 78.26 o 3 12 0 0.13 4.61 6.52 o 4 12 0 1658.06 1622.98 32.85 o 5 12 0 107.34 108.17 11.13 o 6 12 0 1223.08 1139.39 48.69 o 1 13 0 0.55 4.46 7.43 o 2 13 0 0.83 -0.53 5.73 o 3 13 0 377.76 392.32 15.31 o 4 13 0 24.55 38.91 5.93 o 5 13 0 82.55 85.38 8.35 o 6 13 0 30.70 37.61 10.78 o 1 14 0 712.30 700.84 26.88 o 2 14 0 648.47 723.87 28.89 o 3 14 0 17.10 16.13 8.64 o 4 14 0 2032.39 2112.72 58.47 o 6 14 0 340.50 346.59 20.44 o 1 15 0 64.52 65.76 8.35 o 2 15 0 29.51 47.44 7.14 o 3 15 0 57.50 28.15 8.36 o 4 15 0 7.10 4.19 5.71 o 5 15 0 117.23 133.81 17.84 o 0 16 0 5251.65 5551.43 203.68 o 1 16 0 35.03 56.80 10.47 o 2 16 0 1427.56 1422.39 38.68 o 3 16 0 0.07 -2.46 6.03 o 4 16 0 913.57 747.71 43.86 o 1 17 0 455.66 446.95 24.69 o 2 17 0 0.64 9.92 7.61 o 3 17 0 40.50 57.18 9.75 o 4 17 0 41.81 34.19 11.15 o 0 18 0 168.25 224.50 26.02 o 1 18 0 0.29 -5.31 7.61 o 2 18 0 611.79 612.58 30.43 o 3 18 0 181.38 171.85 13.08 o 1 19 0 19.37 30.79 10.69 o 2 19 0 33.79 30.33 10.77 o -7 0 1 1287.03 1339.44 37.36 o -5 0 1 9391.73 9143.88 209.57 o -3 0 1 5047.42 4925.87 108.16 o -1 0 1 30841.55 30994.47 976.78 o 1 0 1 31343.73 29472.81 935.15 o 3 0 1 6516.86 6500.79 148.90 o 5 0 1 8311.55 8439.39 283.22 o 7 0 1 798.49 897.95 30.48 o -8 1 1 1.19 5.46 5.01 o -7 1 1 130.39 137.39 8.60 o -6 1 1 0.32 1.80 5.03 o -5 1 1 557.06 515.03 13.24 o -4 1 1 1804.85 1907.42 39.35 o -3 1 1 3610.63 3746.52 89.35 o -2 1 1 191.16 203.07 6.97 o -1 1 1 207.69 199.69 4.85 o 1 1 1 81.85 66.46 8.18 o 2 1 1 30.77 29.28 1.95 o 3 1 1 1967.87 1933.95 40.12 o 4 1 1 772.03 757.79 24.96 o 5 1 1 30.03 31.45 4.23 o 6 1 1 0.06 21.56 9.66 o 7 1 1 23.99 30.57 5.23 o 8 1 1 2.62 15.62 6.65 o -7 2 1 2602.27 2587.59 44.01 o -6 2 1 136.63 194.76 18.58 o -5 2 1 1293.83 1371.31 27.16 o -4 2 1 2858.96 3010.87 51.01 o -3 2 1 33035.81 32921.16 578.88 o -2 2 1 8847.26 9360.83 212.60 o -1 2 1 16020.11 16262.80 288.85 o 0 2 1 7.64 5.31 1.05 o 1 2 1 14966.14 15227.93 237.97 o 2 2 1 12303.75 12814.67 236.53 o 3 2 1 33598.17 33796.55 593.21 o 4 2 1 3300.86 3534.89 68.93 o 5 2 1 1694.03 1776.50 33.77 o 6 2 1 38.33 35.66 9.01 o 7 2 1 3315.08 3015.56 72.18 o 8 2 1 62.10 109.53 8.21 o -8 3 1 6.67 4.79 4.41 o -7 3 1 1125.36 1027.58 19.56 o -6 3 1 51.22 49.49 5.04 o -5 3 1 2056.90 2064.63 33.91 o -4 3 1 282.31 264.59 8.73 o -3 3 1 6163.99 6430.22 87.10 o -2 3 1 5478.03 5835.62 78.95 o -1 3 1 6759.60 7364.39 166.29 o 0 3 1 73.09 99.31 2.62 o 1 3 1 11249.55 11707.62 138.51 o 2 3 1 6364.66 6571.17 99.77 o 3 3 1 2901.48 3081.76 59.55 o 4 3 1 981.47 970.28 24.06 o 5 3 1 731.02 775.10 21.78 o 6 3 1 7.04 16.45 4.06 o 7 3 1 66.11 54.60 6.58 o 8 3 1 36.65 48.69 6.23 o -8 4 1 13.35 24.00 5.45 o -7 4 1 2493.94 2377.03 59.24 o -6 4 1 203.13 250.06 50.55 o -5 4 1 10413.41 10398.76 146.58 o -4 4 1 1825.62 1725.19 27.11 o -3 4 1 16805.09 17067.73 206.23 o -2 4 1 15.89 26.25 1.43 o -1 4 1 67840.82 64144.46 875.39 o 0 4 1 20.69 9.93 1.51 o 1 4 1 76638.40 67159.13 1508.40 o 2 4 1 47.56 49.73 1.62 o 3 4 1 15495.16 15940.52 231.89 o 4 4 1 1746.40 1716.67 37.52 o 5 4 1 10328.26 10407.10 164.00 o 6 4 1 240.55 270.97 9.44 o 7 4 1 3056.90 3049.29 50.09 o 8 4 1 52.30 44.29 5.74 o -8 5 1 1.32 -4.68 4.18 o -7 5 1 133.87 141.56 9.38 o -6 5 1 8.71 6.92 3.89 o -5 5 1 1593.05 1566.86 24.10 o -4 5 1 727.82 757.42 14.36 o -3 5 1 313.61 340.12 5.62 o -2 5 1 695.67 778.91 10.88 o -1 5 1 3149.60 3249.58 45.00 o 0 5 1 157.31 134.24 3.35 o 1 5 1 236.18 228.70 4.17 o 2 5 1 156.40 213.56 3.14 o 3 5 1 23.64 19.80 3.89 o 4 5 1 221.71 242.95 10.05 o 5 5 1 53.55 43.73 4.09 o 6 5 1 25.49 53.96 6.97 o 7 5 1 25.43 24.64 5.57 o 8 5 1 8.74 12.90 6.07 o -8 6 1 7.34 7.03 4.94 o -7 6 1 2529.46 2424.49 49.52 o -6 6 1 1172.44 1211.28 25.25 o -5 6 1 7335.51 7153.80 90.55 o -4 6 1 8.51 10.30 2.16 o -3 6 1 618.66 570.28 13.46 o -2 6 1 6996.42 7421.81 78.00 o -1 6 1 14131.08 14900.64 153.65 o 1 6 1 21929.51 21602.83 282.60 o 2 6 1 5632.36 6030.10 61.07 o 3 6 1 2307.01 2182.98 26.32 o 4 6 1 135.78 152.83 6.17 o 5 6 1 8650.08 8289.54 103.75 o 6 6 1 1236.92 1187.55 20.92 o 7 6 1 2529.70 2422.74 49.61 o 8 6 1 5.38 24.79 5.58 o -8 7 1 25.82 15.68 5.48 o -7 7 1 282.02 288.14 13.91 o -6 7 1 0.52 -0.56 3.00 o -5 7 1 256.77 269.57 6.55 o -4 7 1 312.02 300.53 9.05 o -3 7 1 595.39 639.43 9.42 o -2 7 1 201.82 232.15 4.15 o -1 7 1 1053.94 1074.60 16.92 o 0 7 1 332.29 316.37 7.04 o 1 7 1 1874.52 1761.11 20.50 o 2 7 1 1863.04 1913.96 18.66 o 3 7 1 186.15 200.94 4.61 o 4 7 1 5.07 3.69 1.84 o 5 7 1 17.52 27.41 5.69 o 6 7 1 8.50 11.34 3.26 o 7 7 1 50.77 55.22 7.23 o 8 7 1 19.46 40.17 6.53 o -7 8 1 1650.26 1520.35 34.95 o -6 8 1 317.74 332.72 10.58 o -5 8 1 1524.01 1671.35 25.37 o -4 8 1 2291.64 2250.65 33.97 o -3 8 1 8832.78 8753.67 98.81 o -2 8 1 0.14 9.78 1.68 o -1 8 1 1622.52 1650.19 25.15 o 0 8 1 218.93 262.62 5.66 o 1 8 1 2724.66 2892.57 30.66 o 2 8 1 2614.82 2731.94 28.32 o 3 8 1 11225.12 11160.69 137.06 o 4 8 1 352.29 319.17 7.74 o 5 8 1 1818.87 1847.49 26.09 o 6 8 1 4.21 10.41 3.49 o 7 8 1 1907.60 1915.73 41.28 o -7 9 1 185.58 198.74 11.13 o -6 9 1 31.74 35.50 4.64 o -5 9 1 97.76 113.43 6.36 o -4 9 1 0.37 2.17 3.25 o -3 9 1 131.91 157.87 5.06 o -2 9 1 1964.21 2166.17 23.44 o -1 9 1 2536.20 2657.00 32.66 o 0 9 1 780.25 835.14 13.37 o 1 9 1 1959.61 2084.75 22.81 o 2 9 1 149.76 148.69 5.85 o 3 9 1 15.37 25.33 2.52 o 4 9 1 175.18 158.48 5.47 o 5 9 1 1.72 5.57 3.34 o 6 9 1 106.58 119.10 11.70 o 7 9 1 3.85 6.02 4.31 o -7 10 1 469.73 520.70 17.61 o -6 10 1 369.32 441.25 26.73 o -5 10 1 4268.72 4325.98 65.33 o -4 10 1 506.33 484.75 10.78 o -3 10 1 2056.73 2100.49 25.81 o -2 10 1 1192.04 1202.73 15.66 o -1 10 1 8530.66 9157.49 113.60 o 0 10 1 9.53 6.42 1.75 o 1 10 1 6192.02 6808.46 65.54 o 2 10 1 1091.20 1110.09 17.74 o 3 10 1 1093.35 1080.68 20.72 o 4 10 1 228.57 209.22 7.16 o 5 10 1 2992.80 2976.40 47.98 o 6 10 1 76.23 139.66 13.74 o 7 10 1 220.03 256.13 13.75 o -7 11 1 28.50 59.90 9.99 o -6 11 1 32.32 17.91 5.98 o -5 11 1 66.24 78.57 6.91 o -4 11 1 53.64 47.59 4.84 o -3 11 1 165.52 161.05 5.94 o -2 11 1 573.17 577.67 10.79 o -1 11 1 875.41 961.65 25.01 o 0 11 1 743.74 743.03 12.45 o 1 11 1 3203.45 3255.24 40.14 o 2 11 1 2482.58 2384.95 43.33 o 3 11 1 34.98 30.93 4.41 o 4 11 1 444.70 416.73 13.50 o 5 11 1 0.52 5.87 5.81 o 6 11 1 213.91 216.11 14.92 o 7 11 1 0.26 -5.25 3.92 o -6 12 1 167.61 163.67 13.52 o -5 12 1 1484.01 1436.26 35.03 o -4 12 1 0.53 -2.36 3.51 o -3 12 1 6988.80 7071.78 101.52 o -2 12 1 1325.04 1371.82 25.40 o -1 12 1 4304.28 4522.74 67.00 o 0 12 1 16.90 16.52 3.13 o 1 12 1 3401.84 3462.23 59.35 o 2 12 1 1007.12 1007.12 25.63 o 3 12 1 6320.33 6143.80 98.84 o 4 12 1 24.77 32.93 6.43 o 5 12 1 1310.07 1300.18 28.12 o 6 12 1 75.19 77.50 10.16 o -6 13 1 52.40 41.59 7.83 o -5 13 1 100.86 119.00 13.01 o -4 13 1 102.32 100.48 8.75 o -3 13 1 221.88 219.16 11.48 o -2 13 1 125.75 128.45 11.29 o -1 13 1 77.90 83.56 8.89 o 0 13 1 94.80 113.67 8.39 o 1 13 1 3.37 5.42 5.50 o 2 13 1 186.47 171.61 8.98 o 3 13 1 91.04 109.44 10.36 o 4 13 1 160.03 227.06 20.42 o 5 13 1 61.65 70.04 10.36 o 6 13 1 29.06 45.56 8.89 o -6 14 1 75.04 64.02 26.02 o -5 14 1 1542.19 1573.70 66.90 o -4 14 1 752.00 765.34 28.68 o -3 14 1 1635.34 1610.46 45.50 o -2 14 1 307.44 285.33 14.65 o -1 14 1 244.70 309.45 16.93 o 0 14 1 314.92 315.10 17.32 o 1 14 1 1291.53 1259.12 40.22 o 2 14 1 0.91 -0.68 4.62 o 3 14 1 3433.64 3140.48 69.79 o 4 14 1 178.96 189.65 13.33 o -5 15 1 54.83 62.44 14.12 o -4 15 1 72.39 75.63 14.87 o -3 15 1 23.36 22.92 5.68 o -2 15 1 142.65 166.40 26.43 o -1 15 1 75.46 64.18 10.47 o 0 15 1 480.85 500.64 25.21 o 1 15 1 4.34 9.43 5.68 o 2 15 1 5.57 1.40 5.01 o 3 15 1 2.43 4.66 5.35 o 4 15 1 191.92 181.36 14.11 o -4 16 1 29.08 6.84 6.55 o -3 16 1 216.57 241.53 11.12 o -2 16 1 467.05 478.91 19.48 o -1 16 1 1684.74 1832.18 85.86 o 0 16 1 738.15 770.51 33.64 o 1 16 1 2135.07 2173.42 67.00 o 2 16 1 210.35 198.40 21.22 o 3 16 1 310.14 363.86 17.50 o 4 16 1 41.38 5.67 4.49 o -4 17 1 100.65 97.38 14.87 o -3 17 1 1.50 -2.83 4.52 o -2 17 1 33.66 57.60 15.98 o -1 17 1 105.08 118.23 17.47 o 0 17 1 125.12 115.32 14.39 o 1 17 1 207.90 184.73 21.56 o 2 17 1 144.64 123.54 14.58 o 3 17 1 52.48 56.87 9.15 o 4 17 1 48.53 55.75 11.89 o -3 18 1 697.60 650.55 94.41 o -2 18 1 198.60 210.20 18.08 o -1 18 1 594.89 618.16 31.00 o 0 18 1 6.71 21.56 13.38 o 1 18 1 524.34 539.06 28.38 o 2 18 1 30.81 25.49 9.82 o 3 18 1 419.09 159.82 17.10 o -2 19 1 6.60 16.35 9.46 o -1 19 1 26.08 25.35 10.24 o 0 19 1 16.55 35.92 10.77 o 1 19 1 7.64 3.39 8.36 o 2 19 1 125.40 98.47 18.49 o -8 0 2 374.26 368.71 24.53 o -6 0 2 7176.80 6721.80 208.51 o -4 0 2 12274.68 12423.18 384.32 o -2 0 2 673.40 852.64 30.48 o 0 0 2 30842.94 25283.22 807.29 o 2 0 2 539.43 687.50 19.05 o 4 0 2 16023.38 17040.60 383.72 o 6 0 2 10057.95 9822.04 332.28 o 8 0 2 981.64 1045.66 40.14 o -8 1 2 840.43 837.58 23.87 o -7 1 2 2.77 4.21 4.34 o -6 1 2 1941.03 1849.12 46.69 o -5 1 2 250.28 234.19 8.43 o -4 1 2 4636.24 4832.98 78.25 o -3 1 2 1075.47 1246.44 24.79 o -2 1 2 889.97 934.76 23.64 o -1 1 2 4827.35 5284.47 94.62 o 0 1 2 16277.92 16762.13 934.41 o 1 1 2 4860.95 5411.01 99.95 o 2 1 2 1255.97 1407.69 25.00 o 3 1 2 725.64 869.59 17.31 o 4 1 2 2039.95 2139.37 57.56 o 6 1 2 655.89 599.03 25.23 o 7 1 2 0.99 74.86 8.58 o 8 1 2 151.23 163.64 9.61 o -8 2 2 1836.54 1783.72 38.50 o -7 2 2 481.77 571.71 15.48 o -6 2 2 478.72 478.86 16.96 o -5 2 2 43.68 40.58 4.06 o -4 2 2 9002.73 9149.12 143.67 o -3 2 2 836.21 920.00 17.60 o -2 2 2 33684.11 33715.06 616.38 o -1 2 2 510.32 466.55 8.44 o 0 2 2 25317.04 24381.25 544.56 o 1 2 2 277.48 238.34 6.76 o 2 2 2 26708.42 25623.00 353.49 o 3 2 2 975.58 1036.62 19.71 o 4 2 2 12094.82 12254.31 285.16 o 5 2 2 14.26 10.78 5.26 o 6 2 2 1240.68 1205.43 31.98 o 7 2 2 220.25 261.95 9.37 o 8 2 2 2743.22 2679.07 41.19 o -8 3 2 942.29 899.82 23.39 o -7 3 2 66.87 63.32 5.29 o -6 3 2 746.57 711.91 17.10 o -5 3 2 1.96 2.96 3.33 o -4 3 2 9004.13 9457.30 148.91 o -3 3 2 348.73 444.96 7.96 o -2 3 2 5354.94 5334.18 70.37 o -1 3 2 5781.11 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