#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2014566.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_2014566_Fobs loop_ _publ_author_name 'You, Zhong-Lu' 'Zhu, Hai-Liang' 'Liu, Wei-Sheng' _publ_section_title ; catena-Poly[[[\m-pyrazine-\k^2^N:N'-disilver(I)]-di-\m-pyrazine-\k^4^N:N'] bis(trifluoromethanesulfonate) dihydrate] ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m620 _journal_page_last m622 _journal_volume 60 _journal_year 2004 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.170 _cell_angle_gamma 90.000 _cell_length_a 18.6300 _cell_length_b 7.2500 _cell_length_c 9.5520 _exptl_crystal_F_000 772.00 _reflns_d_resolution_high 0.7969 _[local]_cod_data_source_file sq1178Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AG1 in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 331.45 _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, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' '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 7399.50 6762.69 59.33 o 4 0 0 40533.42 28944.50 163.74 o 6 0 0 7112.15 7038.58 59.95 o 8 0 0 10685.84 10859.47 86.36 o 10 0 0 451.00 475.64 19.98 o 12 0 0 10381.95 10249.76 126.33 o 14 0 0 2486.20 2476.36 90.85 o 16 0 0 18.84 50.88 21.30 o 18 0 0 2973.01 3172.53 117.96 o 20 0 0 679.79 736.75 62.50 o 22 0 0 221.17 259.08 47.01 o 1 1 0 50.71 65.55 9.93 o 3 1 0 118.68 169.37 5.29 o 5 1 0 8580.04 8184.62 288.96 o 7 1 0 2716.01 2986.31 53.20 o 9 1 0 18835.01 17815.93 276.42 o 11 1 0 1601.79 1616.69 39.31 o 13 1 0 4362.82 4433.24 96.70 o 15 1 0 991.01 1026.47 42.85 o 17 1 0 27.41 29.33 12.02 o 19 1 0 323.45 289.96 35.74 o 21 1 0 229.09 247.86 31.00 o 0 2 0 92569.09 82324.92 339.72 o 2 2 0 442.43 499.48 29.32 o 4 2 0 11753.09 12153.07 225.93 o 6 2 0 4987.83 4589.21 81.59 o 8 2 0 331.31 291.43 13.99 o 10 2 0 534.88 527.48 23.15 o 12 2 0 2366.43 2222.31 38.56 o 14 2 0 1024.61 1000.96 31.78 o 16 2 0 6.36 11.72 6.32 o 18 2 0 1676.34 1734.40 61.60 o 20 2 0 124.57 175.17 25.33 o 22 2 0 213.63 187.60 37.41 o 1 3 0 16010.09 17782.54 138.28 o 3 3 0 13197.74 13032.71 252.31 o 5 3 0 6849.99 6702.81 198.70 o 7 3 0 128.44 128.15 7.77 o 9 3 0 18203.28 18672.07 292.12 o 11 3 0 3119.16 3237.35 45.97 o 13 3 0 3882.30 3745.76 58.86 o 15 3 0 1789.25 1646.77 38.55 o 17 3 0 281.98 294.55 18.20 o 19 3 0 93.69 90.23 26.41 o 21 3 0 323.16 337.78 49.65 o 0 4 0 21955.16 24025.23 233.99 o 2 4 0 492.18 526.52 13.56 o 4 4 0 6916.75 7353.95 242.97 o 6 4 0 9076.46 8989.36 422.29 o 8 4 0 1264.28 1190.62 31.63 o 10 4 0 441.33 435.33 20.74 o 12 4 0 2587.56 2437.81 53.97 o 14 4 0 628.92 672.27 29.50 o 16 4 0 68.94 75.42 13.50 o 18 4 0 846.73 804.89 38.32 o 20 4 0 120.87 175.36 35.48 o 1 5 0 1509.50 1565.78 39.12 o 3 5 0 2559.08 2567.72 49.35 o 5 5 0 1828.96 1852.37 121.84 o 7 5 0 310.30 271.26 24.29 o 9 5 0 2559.22 2526.08 130.51 o 11 5 0 109.73 138.24 15.16 o 13 5 0 1265.23 1271.08 41.53 o 15 5 0 1023.29 953.72 37.46 o 17 5 0 153.80 180.34 19.88 o 19 5 0 129.55 167.39 22.30 o 0 6 0 12956.40 13071.65 212.69 o 2 6 0 504.66 514.19 25.03 o 4 6 0 3137.63 3026.21 59.96 o 6 6 0 4856.44 4493.09 158.59 o 8 6 0 1866.58 1661.40 61.50 o 10 6 0 347.51 340.99 30.84 o 12 6 0 1900.36 1785.63 141.12 o 14 6 0 234.42 256.48 31.23 o 16 6 0 28.47 47.55 14.48 o 1 7 0 847.59 713.62 32.46 o 3 7 0 2504.69 2321.04 73.57 o 5 7 0 1121.91 991.12 49.46 o 7 7 0 347.15 321.87 32.91 o 9 7 0 2119.10 1992.65 88.30 o 11 7 0 412.53 386.90 32.53 o 13 7 0 556.94 544.33 76.37 o 0 8 0 3009.44 2542.13 112.77 o 2 8 0 249.26 311.86 33.95 o 4 8 0 675.08 593.93 40.55 o 6 8 0 1032.75 921.56 56.69 o 8 8 0 99.84 114.82 22.78 o 10 8 0 147.92 149.57 37.41 o 1 9 0 246.99 255.80 26.13 o 3 9 0 785.82 719.40 55.72 o -22 0 1 65.90 147.63 36.71 o -20 0 1 742.91 638.77 56.08 o -18 0 1 320.01 246.23 38.65 o -16 0 1 1753.11 1644.89 78.61 o -14 0 1 8983.90 9470.49 169.55 o -12 0 1 2828.45 2835.45 52.82 o -10 0 1 4269.66 4616.97 58.63 o -8 0 1 14090.90 13509.26 90.23 o -6 0 1 67.93 59.33 5.19 o -4 0 1 16409.79 15577.52 125.01 o -2 0 1 17803.08 16231.57 103.68 o 0 0 1 3800.99 4471.28 50.88 o 2 0 1 201.19 202.39 12.24 o 4 0 1 41934.96 34489.70 203.00 o 6 0 1 585.97 520.19 37.41 o 8 0 1 10086.12 10924.62 204.32 o 10 0 1 5738.69 5510.33 114.09 o 12 0 1 464.38 462.17 23.86 o 14 0 1 1254.68 1366.45 71.57 o 16 0 1 3592.18 3427.12 117.96 o 18 0 1 217.80 212.07 39.97 o 20 0 1 17.90 5.19 14.17 o 22 0 1 190.60 221.05 44.46 o -23 1 1 532.60 550.47 54.76 o -21 1 1 60.14 54.42 17.81 o -19 1 1 509.43 536.30 39.97 o -17 1 1 162.27 173.53 22.07 o -15 1 1 46.54 40.08 11.59 o -13 1 1 403.26 446.21 19.64 o -11 1 1 7039.27 7093.34 158.15 o -9 1 1 678.05 653.82 30.34 o -7 1 1 7107.35 7124.12 277.14 o -5 1 1 24057.34 23174.66 481.08 o -3 1 1 27548.82 26944.55 286.23 o -1 1 1 20876.34 20880.14 510.20 o 1 1 1 30593.99 30156.18 700.50 o 3 1 1 565.98 570.55 33.40 o 5 1 1 12474.27 11925.56 458.52 o 7 1 1 15841.36 16186.93 564.13 o 9 1 1 4077.30 4050.82 227.57 o 11 1 1 768.75 821.82 26.23 o 13 1 1 2861.02 2838.09 54.25 o 15 1 1 1023.26 1099.36 51.24 o 17 1 1 1092.95 988.71 47.83 o 19 1 1 828.79 928.74 50.27 o 21 1 1 19.80 49.17 17.03 o -22 2 1 30.02 47.86 15.59 o -20 2 1 276.80 267.69 29.41 o -18 2 1 361.60 274.70 38.03 o -16 2 1 88.72 121.31 14.17 o -14 2 1 6354.04 6680.87 96.00 o -12 2 1 2580.24 2372.82 38.70 o -10 2 1 5339.56 5125.64 67.94 o -8 2 1 5256.79 5089.93 165.41 o -6 2 1 660.75 790.51 11.94 o -4 2 1 1168.70 1050.40 14.77 o -2 2 1 17987.39 18408.71 217.36 o 0 2 1 851.87 879.51 34.63 o 2 2 1 29.23 37.53 3.00 o 4 2 1 10325.17 9886.44 210.13 o 6 2 1 5625.15 5409.30 179.50 o 8 2 1 3485.08 3413.98 120.11 o 10 2 1 5785.53 5338.11 65.29 o 12 2 1 22.81 29.25 10.09 o 14 2 1 909.33 801.30 30.55 o 16 2 1 984.28 1059.25 37.16 o 18 2 1 7.29 20.31 10.70 o 20 2 1 52.22 57.99 16.33 o -21 3 1 53.48 62.50 19.98 o -19 3 1 934.60 924.96 66.99 o -17 3 1 1141.91 1075.92 32.61 o -15 3 1 10.57 13.73 6.00 o -13 3 1 887.53 842.09 25.35 o -11 3 1 2858.22 2746.77 149.74 o -9 3 1 1818.38 1781.53 51.64 o -7 3 1 4232.75 4589.89 127.31 o -5 3 1 14785.79 15328.21 227.58 o -3 3 1 2442.13 2733.80 115.81 o -1 3 1 17269.89 18322.56 241.51 o 1 3 1 33574.71 36566.09 923.76 o 3 3 1 1398.58 1652.67 75.75 o 5 3 1 19144.70 20187.50 331.67 o 7 3 1 6979.86 7293.54 218.85 o 9 3 1 524.45 487.27 29.32 o 11 3 1 408.10 392.66 17.05 o 13 3 1 4728.94 4469.28 60.43 o 15 3 1 2196.61 2121.90 45.14 o 17 3 1 897.07 886.48 35.49 o 19 3 1 1006.75 1079.02 76.06 o -20 4 1 279.91 284.74 28.48 o -18 4 1 206.38 203.14 27.98 o -16 4 1 6.14 21.39 8.03 o -14 4 1 3283.79 3276.74 135.32 o -12 4 1 1653.73 1493.82 40.79 o -10 4 1 6858.94 6815.48 145.71 o -8 4 1 10366.42 10013.25 379.02 o -6 4 1 562.56 609.68 39.19 o -4 4 1 1665.09 1575.72 41.25 o -2 4 1 8424.72 8463.71 56.84 o 0 4 1 1017.03 1010.90 17.64 o 2 4 1 11.67 19.10 4.32 o 4 4 1 9665.99 9562.38 299.99 o 6 4 1 7121.03 7574.87 355.50 o 8 4 1 3003.16 3209.89 124.08 o 10 4 1 6375.18 6290.85 161.48 o 12 4 1 18.40 33.90 9.01 o 14 4 1 426.20 485.69 31.81 o 16 4 1 460.33 490.09 28.06 o 18 4 1 0.23 32.88 11.39 o 20 4 1 52.90 65.76 23.86 o -19 5 1 306.06 340.11 28.29 o -17 5 1 549.77 578.14 30.91 o -15 5 1 36.51 37.88 9.72 o -13 5 1 363.52 371.85 21.73 o -11 5 1 654.38 561.91 30.19 o -9 5 1 290.00 283.56 24.15 o -7 5 1 14.94 31.61 10.34 o -5 5 1 4099.35 4517.36 273.65 o -3 5 1 3278.55 3434.47 57.63 o -1 5 1 8363.85 8342.98 461.51 o 1 5 1 12216.77 12812.58 139.22 o 3 5 1 69.29 88.92 11.62 o 5 5 1 2773.02 2877.92 102.78 o 7 5 1 946.64 923.77 41.69 o 9 5 1 53.71 73.24 15.20 o 11 5 1 457.85 386.39 21.90 o 13 5 1 1645.64 1539.92 60.33 o 15 5 1 785.66 887.40 37.58 o 17 5 1 338.53 347.79 26.31 o -16 6 1 52.69 81.77 18.17 o -14 6 1 1406.01 1252.55 85.44 o -12 6 1 545.88 483.68 35.32 o -10 6 1 2478.07 2419.80 77.46 o -8 6 1 6301.02 6027.75 219.11 o -6 6 1 166.95 186.97 24.59 o -4 6 1 1679.68 1609.74 96.66 o -2 6 1 1835.75 1866.85 47.29 o 0 6 1 552.34 598.88 27.05 o 2 6 1 198.47 178.50 23.50 o 4 6 1 6328.74 6088.87 293.28 o 6 6 1 1601.58 1522.29 64.44 o 8 6 1 1923.44 1801.58 147.94 o 10 6 1 3327.43 3234.49 107.00 o 12 6 1 131.95 122.66 21.19 o 14 6 1 387.39 399.90 39.00 o 16 6 1 353.94 386.60 47.36 o -13 7 1 336.61 418.75 52.51 o -11 7 1 1042.94 900.96 91.82 o -9 7 1 244.94 237.47 50.62 o -7 7 1 445.89 388.14 34.33 o -5 7 1 3387.53 3309.73 94.11 o -3 7 1 1479.59 1286.67 56.74 o -1 7 1 3232.27 2901.53 107.00 o 1 7 1 5706.25 5017.36 82.89 o 3 7 1 332.11 320.85 24.27 o 5 7 1 1149.12 1044.64 50.36 o 7 7 1 1565.93 1514.11 81.83 o 9 7 1 225.15 219.73 29.12 o 11 7 1 226.19 223.70 30.09 o 13 7 1 987.36 998.92 201.77 o -10 8 1 424.70 385.95 39.99 o -8 8 1 879.69 732.35 47.14 o -6 8 1 58.08 81.06 24.17 o -4 8 1 298.33 313.24 68.93 o -2 8 1 987.72 917.25 39.93 o 0 8 1 217.25 238.55 20.49 o 2 8 1 196.49 222.21 27.78 o 4 8 1 1352.19 1162.19 56.04 o 6 8 1 271.39 287.92 33.21 o 8 8 1 475.57 492.56 63.16 o 10 8 1 800.94 755.41 67.70 o -3 9 1 269.75 230.73 29.67 o -1 9 1 620.59 568.23 49.96 o 1 9 1 1157.51 991.35 55.13 o -22 0 2 420.72 390.60 45.16 o -20 0 2 3.29 20.60 14.79 o -18 0 2 1647.33 1544.36 78.00 o -16 0 2 2024.53 1887.25 79.93 o -14 0 2 113.69 90.85 21.30 o -12 0 2 1345.51 1339.42 31.60 o -10 0 2 3239.60 3086.17 45.16 o -8 0 2 10319.35 10171.76 74.12 o -6 0 2 6469.60 6075.97 167.88 o -4 0 2 59521.46 50038.01 468.95 o -2 0 2 3710.02 3619.07 44.46 o 0 0 2 19909.99 19012.55 551.70 o 2 0 2 39171.36 37372.16 224.31 o 4 0 2 10645.50 11230.18 130.20 o 6 0 2 6180.08 6722.72 112.77 o 8 0 2 5103.67 5485.15 113.47 o 10 0 2 620.51 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11 3 2 2108.26 2064.33 39.29 o 13 3 2 238.17 223.27 16.77 o 15 3 2 258.27 293.77 24.47 o 17 3 2 675.09 697.23 33.21 o 19 3 2 237.20 309.35 49.65 o -20 4 2 13.36 25.75 14.53 o -18 4 2 270.61 328.12 22.49 o -16 4 2 179.73 207.64 19.24 o -14 4 2 16.85 23.45 7.78 o -12 4 2 177.22 178.19 16.19 o -10 4 2 3739.53 3668.68 86.59 o -8 4 2 2454.27 2579.82 131.78 o -6 4 2 8472.17 8241.45 500.28 o -4 4 2 8218.77 9560.31 190.14 o -2 4 2 156.03 200.73 15.11 o 0 4 2 4862.03 4928.76 44.10 o 2 4 2 8101.03 8119.99 118.85 o 4 4 2 18.96 34.45 5.25 o 6 4 2 5901.31 6278.67 252.02 o 8 4 2 5128.59 4976.35 156.56 o 10 4 2 1532.49 1470.22 40.98 o 12 4 2 910.40 920.60 36.74 o 14 4 2 2687.65 2831.54 92.37 o 16 4 2 0.37 4.35 5.78 o 18 4 2 493.27 552.53 39.24 o -19 5 2 486.41 483.65 28.25 o -17 5 2 118.16 100.71 15.27 o -15 5 2 873.83 820.49 33.88 o -13 5 2 2483.12 2256.23 153.95 o -11 5 2 69.63 60.30 10.31 o -9 5 2 1105.60 1037.05 66.68 o -7 5 2 1503.92 1450.01 76.37 o -5 5 2 9.76 18.05 9.59 o -3 5 2 1334.69 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