#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:08:24 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/48/2204881.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_2204881_Fobs loop_ _publ_author_name 'Zhu, Guang-Jun' 'You, Zhong-Lu' 'Zhu, Hai-Liang' _publ_section_title ; Poly[silver(I)-\m~2~-2-methylpyrazine-\m~2~-trifluoroacetato], a reinvestigation ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m87 _journal_page_last m88 _journal_volume 61 _journal_year 2005 _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 96.002 _cell_angle_gamma 90.000 _cell_length_a 12.4518 _cell_length_b 12.6192 _cell_length_c 12.6543 _exptl_crystal_F_000 1216.00 _reflns_d_resolution_high 0.7829 _cod_data_source_file dn6183Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 389.69 _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+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 13518.05 14658.10 144.25 o 4 0 0 131.54 151.44 19.25 o 6 0 0 23285.23 23849.63 283.04 o 8 0 0 3068.46 3394.91 115.20 o 10 0 0 1108.14 902.52 70.15 o 12 0 0 88.76 146.32 42.86 o 14 0 0 893.16 654.64 80.32 o 1 1 0 1135.91 1194.56 47.80 o 2 1 0 37132.78 39546.80 654.65 o 3 1 0 1919.06 2231.43 74.10 o 4 1 0 156.65 159.36 11.41 o 5 1 0 154.88 157.39 16.15 o 6 1 0 482.87 486.06 26.91 o 7 1 0 10.29 7.47 11.92 o 8 1 0 30652.57 31278.17 1119.00 o 9 1 0 67.69 70.45 14.45 o 10 1 0 1476.83 1392.51 57.95 o 11 1 0 45.78 46.31 15.82 o 12 1 0 4.59 6.84 13.31 o 13 1 0 99.56 103.78 28.95 o 14 1 0 1268.74 1149.44 90.01 o 15 1 0 153.86 103.98 29.64 o 0 2 0 144022.30 113313.23 8126.12 o 1 2 0 568.78 589.83 33.23 o 2 2 0 8865.51 9372.30 285.83 o 3 2 0 23.29 23.66 4.80 o 4 2 0 41.60 50.46 7.61 o 5 2 0 469.30 480.45 20.64 o 6 2 0 22218.95 22857.50 509.36 o 7 2 0 27.99 19.69 8.42 o 8 2 0 10535.72 11208.92 294.30 o 9 2 0 107.72 96.45 16.61 o 10 2 0 650.32 633.84 37.35 o 11 2 0 45.18 30.67 18.05 o 12 2 0 53.60 37.18 20.55 o 13 2 0 2.16 -3.69 17.64 o 14 2 0 237.96 229.98 44.17 o 15 2 0 2.46 8.75 20.62 o 1 3 0 21915.23 22442.68 866.54 o 2 3 0 24899.30 25418.76 879.45 o 3 3 0 1109.11 1062.16 29.04 o 4 3 0 8.13 10.83 4.81 o 5 3 0 214.62 203.82 14.75 o 6 3 0 925.93 940.19 36.29 o 7 3 0 1298.76 1334.15 77.97 o 8 3 0 22588.04 23148.58 890.66 o 9 3 0 978.30 888.14 38.18 o 10 3 0 2127.32 1810.51 158.65 o 11 3 0 14.72 9.42 16.60 o 12 3 0 7.62 -1.54 15.09 o 13 3 0 1.66 16.16 19.91 o 14 3 0 1274.02 1237.26 146.14 o 15 3 0 0.73 6.24 17.81 o 0 4 0 151855.63 132224.30 12319.63 o 1 4 0 2267.32 2392.13 104.97 o 4 4 0 3395.35 3527.68 129.54 o 5 4 0 1543.70 1477.76 35.37 o 6 4 0 12268.21 12157.12 275.80 o 7 4 0 40.14 26.70 9.26 o 8 4 0 3557.22 3389.25 156.75 o 9 4 0 132.70 140.12 26.86 o 10 4 0 1859.25 1624.31 73.95 o 11 4 0 27.53 22.93 17.34 o 12 4 0 51.35 50.92 23.61 o 13 4 0 26.38 13.19 19.10 o 14 4 0 549.79 526.46 57.17 o 15 4 0 2.15 10.82 20.40 o 1 5 0 748.18 962.24 50.07 o 2 5 0 26382.25 28023.25 1321.99 o 3 5 0 1109.88 1160.86 48.26 o 4 5 0 34.04 69.31 17.28 o 5 5 0 1637.24 1681.92 35.01 o 6 5 0 112.31 129.38 13.99 o 7 5 0 1137.07 945.46 50.07 o 8 5 0 15719.74 15892.58 879.36 o 9 5 0 547.35 579.78 44.74 o 10 5 0 1477.33 1312.10 68.69 o 11 5 0 10.76 2.56 16.36 o 12 5 0 32.22 20.14 19.17 o 13 5 0 127.08 130.64 40.24 o 14 5 0 867.53 860.47 95.33 o 15 5 0 37.33 44.50 24.56 o 0 6 0 92974.45 91699.04 3083.72 o 1 6 0 6208.85 6428.95 304.95 o 2 6 0 7753.72 8975.68 353.66 o 4 6 0 1376.73 1668.31 86.29 o 5 6 0 3611.65 3738.85 121.69 o 6 6 0 18777.84 19138.61 638.11 o 7 6 0 521.28 512.21 39.71 o 8 6 0 4053.64 4065.08 190.14 o 9 6 0 186.33 209.94 33.30 o 10 6 0 1097.85 1015.27 62.53 o 11 6 0 23.49 26.39 19.98 o 12 6 0 7.27 9.49 18.17 o 13 6 0 20.32 26.96 22.18 o 14 6 0 302.62 288.81 85.43 o 1 7 0 1900.36 1670.81 161.22 o 2 7 0 12120.60 12447.11 515.15 o 3 7 0 2075.14 2255.86 81.71 o 4 7 0 129.15 106.33 16.18 o 5 7 0 278.54 214.36 32.01 o 6 7 0 6.97 12.21 9.86 o 7 7 0 1123.41 1085.89 92.07 o 8 7 0 9159.97 8718.11 182.79 o 9 7 0 998.56 880.17 56.95 o 10 7 0 1340.77 1251.85 139.41 o 11 7 0 145.33 151.17 33.81 o 12 7 0 29.89 45.05 24.39 o 13 7 0 173.81 125.89 35.37 o 14 7 0 513.87 461.90 88.88 o 0 8 0 35156.62 35465.41 1431.41 o 1 8 0 4230.85 4460.59 195.65 o 2 8 0 2175.07 2591.08 135.71 o 3 8 0 482.79 484.10 51.56 o 4 8 0 864.24 891.62 39.81 o 5 8 0 1159.79 1232.03 60.67 o 6 8 0 5599.31 5227.31 105.03 o 7 8 0 262.83 307.60 30.10 o 8 8 0 1422.10 1357.16 68.79 o 9 8 0 99.15 86.66 24.36 o 10 8 0 1110.26 1121.70 179.86 o 11 8 0 25.62 16.83 20.38 o 12 8 0 39.46 49.90 24.77 o 13 8 0 1.37 2.19 19.03 o 2 9 0 8649.71 8247.95 180.40 o 3 9 0 1493.88 1442.26 86.90 o 4 9 0 88.77 118.22 19.99 o 5 9 0 34.41 10.43 11.85 o 6 9 0 9.23 12.70 12.25 o 7 9 0 1035.46 954.11 95.49 o 8 9 0 4931.27 4693.10 304.23 o 9 9 0 389.62 358.42 49.20 o 10 9 0 797.20 741.71 57.90 o 11 9 0 19.53 13.07 16.79 o 12 9 0 44.90 73.03 27.06 o 13 9 0 254.39 322.77 49.38 o 0 10 0 2900.56 2948.30 170.15 o 1 10 0 1351.80 1327.80 57.28 o 2 10 0 79.51 55.65 32.63 o 3 10 0 93.58 47.37 26.59 o 4 10 0 267.16 295.18 28.65 o 5 10 0 861.30 888.78 62.75 o 6 10 0 3767.10 3647.46 242.22 o 7 10 0 754.72 674.51 52.96 o 8 10 0 1479.48 1294.74 122.30 o 9 10 0 106.09 92.09 27.41 o 10 10 0 395.38 432.68 50.92 o 11 10 0 10.47 27.78 17.31 o 12 10 0 2.18 17.27 15.96 o 1 11 0 13.52 64.34 17.13 o 2 11 0 3078.88 2955.30 236.55 o 3 11 0 132.76 181.85 24.62 o 4 11 0 212.33 245.19 28.77 o 5 11 0 26.71 17.74 14.25 o 6 11 0 113.14 86.60 21.02 o 7 11 0 844.27 818.80 63.01 o 8 11 0 1888.59 1922.71 74.91 o 9 11 0 587.50 666.34 56.48 o 10 11 0 481.89 503.61 54.98 o 11 11 0 131.27 131.17 53.62 o 0 12 0 10927.18 11044.60 289.36 o 1 12 0 3741.81 3828.31 120.91 o 2 12 0 1784.26 1841.56 121.18 o 3 12 0 1043.59 666.59 249.85 o 4 12 0 86.51 134.83 24.68 o 5 12 0 848.94 841.19 49.95 o 6 12 0 1740.26 1693.23 119.00 o 7 12 0 334.72 348.97 44.52 o 8 12 0 124.44 149.54 27.88 o 9 12 0 7.59 52.61 20.23 o 10 12 0 364.72 415.11 52.69 o 1 13 0 245.83 313.32 43.40 o 2 13 0 2432.91 2182.31 96.90 o 3 13 0 555.36 532.55 53.19 o 4 13 0 15.16 17.99 13.90 o 5 13 0 32.00 33.02 17.05 o 6 13 0 2.07 1.82 13.65 o 7 13 0 441.19 428.87 41.72 o 8 13 0 1127.91 1055.79 59.81 o 9 13 0 261.10 377.64 50.87 o 0 14 0 1048.87 1120.80 104.17 o 1 14 0 883.83 925.77 67.56 o 2 14 0 81.05 75.72 28.07 o 3 14 0 162.29 191.17 38.62 o 4 14 0 102.18 123.66 33.50 o 5 14 0 493.41 476.68 55.00 o 6 14 0 961.43 882.97 54.47 o 7 14 0 489.97 588.54 63.69 o 1 15 0 64.96 88.26 30.46 o 2 15 0 569.98 519.22 57.68 o 3 15 0 112.86 123.76 34.35 o 4 15 0 82.82 77.88 28.99 o 5 15 0 53.99 46.37 24.59 o 0 16 0 520.19 557.11 90.10 o 1 16 0 412.33 443.35 57.42 o -15 0 1 451.16 404.47 71.90 o -13 0 1 3050.40 2912.07 156.22 o -11 0 1 104.57 109.64 35.41 o -9 0 1 69.80 83.38 26.43 o -7 0 1 13649.06 14049.81 220.14 o -5 0 1 333.78 371.19 30.78 o -3 0 1 36792.63 42426.50 330.55 o -1 0 1 8.91 9.51 2.95 o 1 0 1 22.33 49.49 7.16 o 3 0 1 54887.56 59026.04 441.31 o 5 0 1 37191.77 39444.70 373.62 o 7 0 1 208.00 197.57 31.62 o 9 0 1 11679.11 12154.01 242.53 o 11 0 1 4121.29 4236.67 159.12 o 13 0 1 15.81 17.77 18.06 o 15 0 1 14.44 25.59 28.15 o -15 1 1 156.68 125.75 33.22 o -14 1 1 0.60 21.42 21.20 o -13 1 1 2042.81 2002.49 254.24 o -12 1 1 7.27 -3.59 15.91 o -11 1 1 3211.48 3155.02 143.44 o -10 1 1 85.00 91.00 17.64 o -9 1 1 176.50 160.85 19.14 o -8 1 1 17.46 19.99 10.91 o -7 1 1 10787.81 12207.45 143.72 o -6 1 1 107.56 93.53 13.97 o -5 1 1 47249.43 51867.93 1018.06 o -4 1 1 216.27 226.67 19.02 o -3 1 1 23104.51 25223.46 751.36 o -1 1 1 43.16 64.08 11.00 o 0 1 1 85.91 35.94 29.42 o 1 1 1 36002.97 34955.59 1671.56 o 2 1 1 48.21 59.51 5.97 o 3 1 1 43059.74 43947.37 846.90 o 4 1 1 211.81 237.14 16.13 o 5 1 1 1761.33 1588.75 45.41 o 6 1 1 41.47 58.62 12.80 o 7 1 1 1012.02 1124.24 45.34 o 8 1 1 9.39 -0.21 8.41 o 9 1 1 2639.73 2604.55 111.98 o 10 1 1 2.33 -0.24 11.72 o 11 1 1 6584.05 6371.61 257.66 o 12 1 1 25.95 31.01 15.93 o 13 1 1 1439.22 1375.00 77.50 o 14 1 1 5.79 22.81 18.60 o 15 1 1 49.26 64.65 25.61 o -15 2 1 444.02 515.37 56.85 o -14 2 1 153.31 218.32 39.93 o -13 2 1 2927.24 2906.74 144.94 o -12 2 1 764.00 673.92 52.03 o -11 2 1 44.84 60.57 22.50 o -10 2 1 45.95 27.03 13.39 o -9 2 1 29.29 51.23 13.15 o -8 2 1 32.14 17.53 9.49 o -7 2 1 15636.78 15934.56 514.87 o -6 2 1 628.50 678.56 38.84 o -5 2 1 48.94 76.91 14.59 o -4 2 1 1172.75 1200.56 52.94 o -3 2 1 34473.05 35831.95 501.64 o -2 2 1 263.20 269.15 12.44 o 0 2 1 1244.27 1066.35 82.30 o 1 2 1 21.05 20.36 3.42 o 2 2 1 8922.95 9045.62 179.27 o 3 2 1 50127.27 50882.22 1238.05 o 4 2 1 529.70 501.76 19.67 o 5 2 1 24290.49 25574.32 381.55 o 6 2 1 883.46 1025.87 33.67 o 7 2 1 355.85 358.64 22.47 o 8 2 1 55.58 60.36 13.99 o 9 2 1 9111.75 9144.90 237.80 o 10 2 1 85.01 96.83 18.85 o 11 2 1 3475.61 3415.55 147.40 o 12 2 1 21.42 46.16 21.09 o 13 2 1 2.41 -22.72 15.15 o 14 2 1 15.65 6.07 17.61 o 15 2 1 26.74 37.69 23.60 o -15 3 1 390.09 385.92 56.59 o -14 3 1 1.65 -1.74 18.13 o -13 3 1 365.03 347.73 52.13 o -12 3 1 3.46 -5.91 15.60 o -11 3 1 906.91 849.21 59.62 o -10 3 1 204.19 213.07 39.66 o -9 3 1 191.76 226.79 31.03 o -8 3 1 201.90 209.83 19.67 o -7 3 1 3653.67 3599.56 99.76 o -6 3 1 599.47 588.30 23.85 o -5 3 1 55629.61 58862.07 1549.51 o -4 3 1 1082.74 1169.45 27.55 o -3 3 1 13825.02 14699.09 278.44 o -1 3 1 13.86 16.87 6.46 o 1 3 1 40655.16 41448.93 1293.92 o 2 3 1 931.71 928.32 23.07 o 3 3 1 25.10 24.62 5.30 o 4 3 1 682.02 660.06 23.23 o 5 3 1 8375.97 9079.29 300.68 o 6 3 1 23.90 37.40 9.64 o 7 3 1 119.70 119.27 15.57 o 8 3 1 9.44 17.04 10.78 o 9 3 1 2810.11 2982.33 70.38 o 10 3 1 14.29 16.21 11.82 o 11 3 1 2218.08 2204.21 89.00 o 12 3 1 98.24 129.94 30.69 o 13 3 1 574.90 582.13 75.19 o 14 3 1 1.65 15.94 20.03 o 15 3 1 135.70 160.26 47.11 o -15 4 1 388.02 389.10 53.06 o -14 4 1 3.96 15.09 19.04 o -13 4 1 2796.62 2694.36 171.26 o -12 4 1 93.22 103.36 29.53 o -11 4 1 21.77 16.88 16.50 o -10 4 1 297.51 290.46 36.50 o -9 4 1 1.07 13.81 15.27 o -8 4 1 42.36 65.61 19.75 o -7 4 1 13816.18 13541.53 129.84 o -6 4 1 403.71 449.67 20.58 o -5 4 1 4.99 15.15 4.90 o -4 4 1 113.96 161.15 26.53 o -3 4 1 25012.24 25546.72 649.25 o -2 4 1 343.95 351.24 14.31 o -1 4 1 36.02 49.99 5.69 o 1 4 1 7.24 9.02 7.02 o 2 4 1 100.23 75.58 8.30 o 3 4 1 42637.64 43181.63 1327.13 o 4 4 1 2750.13 3105.41 47.69 o 5 4 1 15339.99 15729.08 327.00 o 6 4 1 312.76 256.17 18.74 o 7 4 1 237.34 289.77 21.58 o 8 4 1 54.16 40.91 12.49 o 9 4 1 5878.77 5665.47 322.95 o 10 4 1 15.76 12.31 15.62 o 11 4 1 2638.03 2734.00 100.65 o 12 4 1 362.16 356.67 56.16 o 13 4 1 37.76 37.57 22.93 o 14 4 1 116.96 133.88 35.25 o 15 4 1 4.56 38.41 22.17 o -15 5 1 169.09 248.01 45.03 o -14 5 1 9.70 32.78 22.59 o -13 5 1 840.66 820.47 63.15 o -12 5 1 76.60 71.68 26.24 o -11 5 1 3473.86 3029.10 315.60 o -10 5 1 359.88 435.74 55.52 o -9 5 1 117.33 109.38 26.18 o -8 5 1 408.99 375.72 49.95 o -7 5 1 2862.22 2675.04 214.16 o -6 5 1 558.11 540.10 39.06 o -5 5 1 29023.92 29536.72 961.35 o -4 5 1 1119.80 1159.51 46.18 o -3 5 1 6012.63 6585.20 296.85 o -2 5 1 1142.48 1453.91 72.41 o -1 5 1 26.04 42.28 6.61 o 0 5 1 2403.55 2445.60 62.53 o 1 5 1 39861.26 41567.67 1744.56 o 2 5 1 2780.13 2775.57 101.44 o 3 5 1 9211.67 9239.24 375.15 o 4 5 1 33.52 21.96 6.56 o 5 5 1 2614.65 2480.96 49.36 o 6 5 1 179.39 178.77 17.12 o 7 5 1 96.68 80.80 13.58 o 8 5 1 89.37 71.18 21.11 o 9 5 1 1461.29 1407.09 132.12 o 10 5 1 75.54 78.02 23.76 o 11 5 1 2431.82 2211.12 93.16 o 12 5 1 232.23 214.42 38.68 o 13 5 1 1083.90 1117.23 102.57 o 14 5 1 5.44 22.20 22.81 o -14 6 1 46.48 83.52 30.27 o -13 6 1 1723.39 1524.65 112.04 o -12 6 1 333.02 277.04 57.63 o -11 6 1 1.66 -1.51 17.75 o -10 6 1 193.26 225.36 36.33 o -9 6 1 123.75 113.73 27.33 o -8 6 1 9.35 3.74 13.45 o -7 6 1 6183.11 6307.00 213.39 o -6 6 1 667.02 640.39 33.71 o -5 6 1 109.46 134.08 17.20 o -4 6 1 329.87 370.11 23.66 o -3 6 1 15416.47 16427.97 900.99 o -2 6 1 1099.70 1193.90 41.39 o -1 6 1 113.72 122.09 14.70 o 0 6 1 1168.07 1377.27 45.37 o 1 6 1 9.81 12.96 5.96 o 2 6 1 49.12 54.24 8.68 o 3 6 1 28819.84 29638.26 1395.21 o 4 6 1 4359.47 4240.74 135.88 o 5 6 1 10262.47 10399.33 397.99 o 6 6 1 1152.77 1133.57 43.69 o 7 6 1 100.64 106.09 28.22 o 8 6 1 570.60 564.67 42.81 o 9 6 1 4647.49 4284.69 195.61 o 10 6 1 90.72 93.70 27.36 o 11 6 1 2920.37 2674.05 123.06 o 12 6 1 275.70 247.05 41.50 o 13 6 1 12.29 23.18 22.41 o 14 6 1 48.36 108.17 46.34 o -14 7 1 12.82 18.34 20.79 o -13 7 1 645.26 648.41 62.77 o -12 7 1 170.04 156.28 36.22 o -11 7 1 3080.31 2721.83 107.20 o -10 7 1 475.71 568.35 50.84 o -9 7 1 22.70 32.99 20.71 o -8 7 1 459.25 430.01 42.37 o -7 7 1 1291.81 1163.97 140.04 o -6 7 1 1270.12 1238.66 47.96 o -5 7 1 18287.95 17385.10 1214.89 o -4 7 1 2397.95 2257.26 94.75 o -3 7 1 3225.87 2831.77 96.21 o -1 7 1 36.80 30.74 7.53 o 0 7 1 2071.75 2115.68 75.95 o 1 7 1 21203.45 23959.47 974.23 o 2 7 1 3003.07 3127.20 83.42 o 3 7 1 8583.63 8532.70 373.82 o 4 7 1 25.65 9.87 6.82 o 5 7 1 1308.63 1164.46 110.09 o 6 7 1 60.25 58.62 15.42 o 7 7 1 153.74 109.06 24.16 o 8 7 1 4.31 -4.80 13.28 o 9 7 1 599.12 633.53 49.25 o 10 7 1 0.50 -0.86 16.11 o 11 7 1 1434.94 1279.20 75.69 o 12 7 1 303.23 314.29 46.46 o 13 7 1 738.71 762.91 89.67 o 14 7 1 14.13 26.19 23.19 o -13 8 1 978.35 995.62 72.66 o -12 8 1 617.44 595.82 76.81 o -11 8 1 4.83 17.13 19.57 o -10 8 1 28.08 12.70 18.12 o -9 8 1 109.05 122.07 28.99 o -8 8 1 141.46 242.67 35.97 o -7 8 1 3394.62 3394.73 143.05 o -6 8 1 409.75 364.28 29.83 o -5 8 1 11.40 16.73 10.99 o -4 8 1 582.33 643.58 47.53 o -3 8 1 8525.95 8432.90 275.04 o -2 8 1 796.76 757.73 36.80 o -1 8 1 113.84 114.29 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