#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:15:20 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180838 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/69/2016946.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_2016946_Fobs loop_ _publ_author_name 'Wu, Jian' _publ_section_title ; An unprecedented three-dimensional silver(I) cluster built up from pyrazine-2,3-dicarboxylate ligands ; _journal_coeditor_code DN3105 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m91 _journal_page_last m93 _journal_volume 65 _journal_year 2009 _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 108.004 _cell_angle_gamma 90.000 _cell_length_a 11.3119 _cell_length_b 10.1578 _cell_length_c 13.3477 _exptl_crystal_F_000 1240.00 _reflns_d_resolution_high 0.8377 _cod_data_source_file dn3105Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xb2479m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 433.93 _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 4179.90 4699.70 151.01 o 4 0 0 27416.79 25749.10 769.27 o 8 0 0 20583.97 20297.89 641.62 o 10 0 0 77.24 156.99 90.08 o 12 0 0 6332.38 6064.79 290.81 o 1 1 0 3029.41 3393.02 86.63 o 2 1 0 1158.90 1182.53 28.68 o 3 1 0 15211.62 14703.21 224.93 o 4 1 0 10.08 16.46 10.92 o 5 1 0 2720.05 2566.32 81.07 o 6 1 0 23.09 -3.92 32.43 o 7 1 0 1408.48 1457.57 70.74 o 8 1 0 79.99 66.24 46.51 o 9 1 0 4898.48 5238.54 160.09 o 10 1 0 0.33 -22.16 61.30 o 11 1 0 6357.15 6375.52 297.07 o 12 1 0 18.87 5.58 83.55 o 0 2 0 84174.12 79195.00 1675.11 o 1 2 0 733.20 783.68 21.92 o 2 2 0 6725.54 6720.79 151.58 o 3 2 0 4034.51 4110.17 69.39 o 4 2 0 21039.71 20029.22 307.72 o 5 2 0 6.23 14.14 13.98 o 6 2 0 3968.48 4205.78 93.71 o 7 2 0 2285.18 2163.63 84.50 o 8 2 0 8863.63 8712.03 301.00 o 9 2 0 570.13 602.38 67.11 o 10 2 0 100.48 35.91 64.39 o 11 2 0 1.68 3.38 74.14 o 12 2 0 5969.60 5983.59 236.05 o 1 3 0 12.82 19.69 11.10 o 2 3 0 9969.14 10027.94 184.45 o 3 3 0 9539.32 8833.29 201.66 o 4 3 0 11305.42 11699.10 185.15 o 5 3 0 3264.46 3009.64 60.09 o 6 3 0 148.06 138.74 21.33 o 7 3 0 3089.29 3505.59 115.01 o 8 3 0 580.66 502.84 59.47 o 9 3 0 4849.05 5192.46 163.43 o 10 3 0 1383.40 1457.00 96.48 o 11 3 0 3350.12 2855.66 294.64 o 12 3 0 280.27 146.24 95.82 o 0 4 0 101962.56 93895.61 1985.81 o 1 4 0 2895.43 2593.65 59.50 o 2 4 0 9.29 12.55 15.72 o 3 4 0 15418.07 15510.63 250.95 o 4 4 0 8968.51 8904.94 171.30 o 5 4 0 95.99 107.62 20.92 o 6 4 0 652.77 668.82 43.00 o 7 4 0 197.71 155.91 45.75 o 8 4 0 5122.72 5707.12 166.97 o 9 4 0 750.21 915.60 79.99 o 10 4 0 36.28 97.43 72.51 o 11 4 0 1027.49 949.69 101.70 o 12 4 0 3187.15 3273.60 157.35 o 1 5 0 201.01 230.87 22.62 o 2 5 0 9649.44 9907.92 188.80 o 3 5 0 6001.10 5947.64 127.26 o 4 5 0 2914.71 3070.48 75.96 o 5 5 0 3819.12 3655.92 87.19 o 6 5 0 16.45 21.29 25.50 o 7 5 0 596.28 645.87 57.90 o 8 5 0 1140.54 1165.18 78.03 o 9 5 0 6136.96 6355.11 191.21 o 10 5 0 1700.92 1643.42 106.78 o 11 5 0 625.55 596.98 100.40 o 0 6 0 37311.94 35004.92 634.82 o 1 6 0 4516.30 4489.70 98.76 o 2 6 0 339.79 310.74 29.06 o 3 6 0 12588.60 12218.76 233.59 o 4 6 0 4373.14 4324.23 122.91 o 5 6 0 401.12 312.85 127.89 o 6 6 0 26.97 28.11 28.99 o 7 6 0 181.69 158.45 49.90 o 8 6 0 3625.97 3563.19 133.57 o 9 6 0 1197.10 1442.69 97.31 o 10 6 0 43.56 63.73 126.72 o 11 6 0 1770.35 2033.99 203.16 o 1 7 0 1805.94 1861.74 60.46 o 2 7 0 2859.90 2880.86 77.89 o 3 7 0 4232.60 4270.79 139.52 o 4 7 0 2673.30 2786.60 99.46 o 5 7 0 4696.59 4661.18 113.51 o 6 7 0 1011.96 839.54 113.65 o 7 7 0 794.37 729.92 90.27 o 8 7 0 1283.87 1172.66 84.60 o 9 7 0 3251.06 3588.04 212.88 o 10 7 0 1696.02 1749.35 183.53 o 0 8 0 10804.35 10434.24 251.04 o 1 8 0 755.05 787.07 45.45 o 2 8 0 77.31 76.06 34.57 o 3 8 0 4108.86 4042.58 148.10 o 4 8 0 817.66 747.08 49.94 o 5 8 0 102.11 31.90 41.94 o 6 8 0 1821.14 1988.17 77.29 o 7 8 0 237.30 157.93 94.76 o 8 8 0 1020.54 837.11 130.08 o 9 8 0 627.54 669.65 143.91 o 1 9 0 1662.97 1527.75 118.21 o 2 9 0 1944.63 1962.20 72.24 o 3 9 0 1203.76 1178.76 66.65 o 4 9 0 2018.68 1885.18 74.73 o 5 9 0 4157.23 4403.95 119.41 o 6 9 0 30.91 38.35 53.28 o 7 9 0 1920.80 2064.65 160.36 o 8 9 0 13.87 26.91 114.38 o 0 10 0 1771.07 1764.12 129.15 o 1 10 0 810.16 773.39 102.07 o 2 10 0 77.29 39.05 46.93 o 3 10 0 1724.81 1716.46 78.01 o 4 10 0 6.63 15.79 53.78 o 5 10 0 3.66 3.99 57.17 o 6 10 0 1332.42 1317.81 79.66 o 7 10 0 143.46 104.48 120.74 o 1 11 0 1080.58 913.36 118.68 o 2 11 0 737.15 724.42 65.10 o 3 11 0 427.14 451.31 67.18 o 4 11 0 378.13 281.38 67.30 o 5 11 0 3011.96 3329.72 118.24 o 0 12 0 117.90 106.53 111.20 o 1 12 0 2.50 17.70 75.92 o -13 0 1 174.37 165.96 139.05 o -11 0 1 35.61 90.64 97.93 o -9 0 1 9476.84 8218.21 306.51 o -7 0 1 7612.00 7987.39 281.84 o -5 0 1 4905.06 4478.60 167.46 o -3 0 1 17912.64 17012.54 369.64 o -1 0 1 6852.79 6678.47 146.88 o 1 0 1 863.07 1155.20 43.64 o 3 0 1 5835.51 6225.02 183.25 o 5 0 1 27759.17 27513.22 825.90 o 7 0 1 2785.29 2478.25 133.26 o 9 0 1 549.40 507.98 93.64 o 11 0 1 521.30 729.27 126.72 o -13 1 1 171.91 149.02 96.23 o -12 1 1 52.51 119.18 82.84 o -11 1 1 293.94 283.51 75.46 o -10 1 1 7304.94 7419.56 317.35 o -9 1 1 811.03 860.61 75.60 o -8 1 1 4244.96 4272.28 133.43 o -7 1 1 2438.65 2419.91 92.87 o -6 1 1 66243.66 61851.06 1287.86 o -5 1 1 107.68 108.59 12.21 o -4 1 1 33864.08 33905.65 513.30 o -3 1 1 869.17 833.56 23.01 o -2 1 1 5902.07 5878.75 108.67 o -1 1 1 364.93 428.76 48.02 o 0 1 1 1346.17 1512.63 31.81 o 1 1 1 3102.73 3238.70 79.54 o 2 1 1 121868.95 119254.91 1783.95 o 3 1 1 22.03 1.89 8.92 o 4 1 1 21771.54 21181.94 324.01 o 5 1 1 1087.94 1258.51 79.37 o 6 1 1 27562.48 27056.68 769.92 o 7 1 1 3.76 5.05 39.45 o 8 1 1 3234.22 3210.37 190.91 o 9 1 1 835.98 943.02 75.22 o 10 1 1 2576.05 2315.19 132.88 o 11 1 1 2.88 15.10 76.35 o 12 1 1 88.58 24.38 78.73 o -12 2 1 183.30 95.33 86.71 o -11 2 1 311.49 238.09 76.47 o -10 2 1 17.26 18.40 62.75 o -9 2 1 4323.09 4402.46 341.27 o -8 2 1 6045.74 6210.41 172.45 o -7 2 1 2094.84 2108.35 82.90 o -6 2 1 1049.58 951.87 30.46 o -5 2 1 22126.86 23184.90 356.43 o -4 2 1 1943.79 1975.26 40.47 o -3 2 1 20805.19 18467.74 330.18 o -2 2 1 36026.48 36895.00 646.64 o -1 2 1 6630.48 6218.03 115.97 o 0 2 1 4879.65 4741.00 107.97 o 1 2 1 4483.19 4014.97 68.20 o 2 2 1 2.49 -13.97 9.31 o 3 2 1 24326.65 25005.84 347.71 o 4 2 1 159.34 127.66 14.41 o 5 2 1 12350.30 12157.04 193.60 o 6 2 1 1378.97 1580.56 66.77 o 7 2 1 3575.04 3373.00 111.20 o 8 2 1 98.00 87.13 51.49 o 9 2 1 114.88 139.98 58.06 o 10 2 1 214.05 147.26 67.23 o 11 2 1 2671.74 2924.77 116.92 o 12 2 1 323.22 238.89 84.16 o -12 3 1 1.26 1.15 88.02 o -11 3 1 676.17 696.95 89.79 o -10 3 1 8242.88 8695.81 500.79 o -9 3 1 22.95 27.26 56.48 o -8 3 1 4843.94 5007.64 163.25 o -7 3 1 3682.93 3777.49 119.05 o -6 3 1 37882.82 37255.27 567.50 o -5 3 1 0.60 0.77 15.28 o -4 3 1 5919.52 5794.07 114.27 o -3 3 1 4379.74 4290.51 107.11 o -2 3 1 1486.14 1476.15 57.28 o -1 3 1 1460.85 1433.35 31.14 o 0 3 1 70.51 55.38 12.17 o 1 3 1 1309.64 1192.92 42.49 o 2 3 1 70168.29 68002.87 1249.34 o 3 3 1 1723.29 1698.28 39.16 o 4 3 1 28043.50 28395.05 396.45 o 5 3 1 3812.74 3821.19 67.21 o 6 3 1 23395.66 24104.61 429.83 o 7 3 1 4.41 5.76 40.99 o 8 3 1 484.49 415.60 58.14 o 9 3 1 1346.77 1277.99 178.76 o 10 3 1 33.04 17.59 67.82 o 11 3 1 1043.84 1081.72 119.05 o 12 3 1 402.36 285.07 98.47 o -12 4 1 536.64 293.60 155.40 o -11 4 1 42.38 2.40 81.31 o -10 4 1 552.27 568.60 165.03 o -9 4 1 3259.22 3281.85 264.18 o -8 4 1 1297.92 1265.75 78.87 o -7 4 1 666.52 623.06 92.61 o -6 4 1 1726.58 1671.78 45.36 o -5 4 1 404.07 401.25 33.78 o -4 4 1 51.39 28.58 20.39 o -3 4 1 24446.54 23028.02 413.28 o -2 4 1 10413.83 10264.51 191.26 o -1 4 1 3565.04 3451.58 63.58 o 0 4 1 10624.71 10785.36 176.93 o 1 4 1 3615.46 3098.29 70.38 o 2 4 1 55.15 57.56 16.98 o 3 4 1 11723.01 11896.19 195.91 o 4 4 1 6311.46 5889.66 92.78 o 5 4 1 4769.25 4357.26 169.86 o 6 4 1 10102.40 10705.74 162.41 o 7 4 1 0.99 22.01 45.59 o 8 4 1 200.25 175.51 55.62 o 9 4 1 2121.04 2218.69 106.80 o 10 4 1 758.37 748.32 115.32 o 11 4 1 514.97 724.78 151.39 o -11 5 1 467.98 411.21 93.90 o -10 5 1 1379.57 1530.06 141.20 o -9 5 1 6946.76 7185.62 240.63 o -8 5 1 1239.67 1458.03 200.82 o -7 5 1 1562.64 1819.13 120.08 o -6 5 1 18114.77 18709.72 296.95 o -5 5 1 165.11 172.40 28.44 o -4 5 1 1839.64 1803.14 54.73 o -3 5 1 3814.81 3765.03 95.55 o -2 5 1 329.67 411.92 52.51 o -1 5 1 15354.80 16223.53 262.38 o 0 5 1 1.09 56.05 14.48 o 1 5 1 1252.80 1251.88 37.14 o 2 5 1 49697.78 48190.70 851.75 o 3 5 1 5065.27 5145.07 109.18 o 4 5 1 9547.42 9961.02 338.84 o 5 5 1 14925.20 15263.82 243.24 o 6 5 1 10484.51 11053.59 184.45 o 7 5 1 158.90 158.16 50.89 o 8 5 1 272.48 305.70 62.96 o 9 5 1 3658.78 4005.28 199.70 o 10 5 1 106.78 99.06 120.55 o 11 5 1 510.77 507.80 154.19 o -11 6 1 318.93 200.72 106.72 o -10 6 1 22.20 17.73 78.47 o -9 6 1 1023.57 1193.55 209.79 o -8 6 1 7218.40 6452.93 643.20 o -7 6 1 187.28 134.10 48.63 o -6 6 1 207.57 219.28 37.54 o -5 6 1 230.95 207.43 32.69 o -4 6 1 597.00 564.78 36.68 o -3 6 1 12903.78 12452.81 237.14 o -2 6 1 1200.37 1168.48 56.92 o -1 6 1 2045.66 1994.27 72.23 o 0 6 1 10355.61 10660.29 158.70 o 1 6 1 5251.24 4630.08 102.33 o 2 6 1 0.14 3.72 22.56 o 3 6 1 407.22 346.68 32.08 o 4 6 1 8439.11 8213.47 166.99 o 5 6 1 1853.21 1950.27 100.64 o 6 6 1 439.84 369.98 35.32 o 7 6 1 13.71 -1.66 50.15 o 8 6 1 199.26 149.14 92.70 o 9 6 1 848.08 978.96 133.44 o 10 6 1 626.08 601.99 142.98 o -10 7 1 128.56 122.86 87.19 o -9 7 1 2000.20 1850.33 106.83 o -8 7 1 188.35 221.05 64.21 o -7 7 1 3746.68 3951.05 131.93 o -6 7 1 4338.38 4457.15 145.13 o -5 7 1 12.66 27.38 35.01 o -4 7 1 81.58 114.88 33.37 o -3 7 1 1200.06 1231.00 50.60 o -2 7 1 160.12 143.83 30.81 o -1 7 1 2500.13 2406.65 68.72 o 0 7 1 379.65 326.17 27.27 o 1 7 1 3124.81 2974.20 79.13 o 2 7 1 10101.48 9683.16 171.96 o 3 7 1 1444.93 1528.88 51.50 o 4 7 1 2974.93 3052.49 85.68 o 5 7 1 2134.70 2436.35 76.61 o 6 7 1 2200.88 2288.06 66.82 o 7 7 1 1622.35 1770.10 136.81 o 8 7 1 567.81 653.02 120.55 o 9 7 1 428.27 314.36 123.91 o 10 7 1 534.22 414.97 115.84 o -9 8 1 355.57 263.71 134.38 o -8 8 1 3391.37 3531.41 190.45 o -7 8 1 176.39 194.21 66.89 o -6 8 1 158.15 68.56 45.48 o -5 8 1 904.22 1004.89 57.29 o -4 8 1 115.13 64.19 38.15 o -3 8 1 12349.49 12148.77 239.97 o -2 8 1 4302.17 4428.86 163.62 o -1 8 1 1312.45 1252.56 64.59 o 0 8 1 1034.53 1041.25 41.59 o 1 8 1 6933.27 6886.74 150.12 o 2 8 1 23.82 32.37 34.53 o 3 8 1 21.30 17.06 35.70 o 4 8 1 3531.06 3283.76 86.19 o 5 8 1 1001.43 1059.74 54.57 o 6 8 1 5866.85 6056.55 156.06 o 7 8 1 1338.64 1331.66 104.12 o 8 8 1 823.24 794.46 105.96 o 9 8 1 2577.86 2684.55 226.05 o -8 9 1 179.47 122.04 117.00 o -7 9 1 1201.52 1403.41 137.56 o -6 9 1 1869.24 1842.14 81.88 o -5 9 1 117.39 96.78 50.28 o -4 9 1 143.16 96.66 46.00 o -3 9 1 1060.51 1082.75 59.67 o -2 9 1 29.35 45.56 39.54 o -1 9 1 400.30 296.50 42.40 o 0 9 1 1080.14 971.87 67.92 o 1 9 1 801.67 859.61 52.62 o 2 9 1 1506.87 1465.24 67.83 o 3 9 1 423.97 406.17 48.69 o 4 9 1 29.26 31.61 44.62 o 5 9 1 4201.06 4640.50 124.40 o 6 9 1 62.31 54.16 46.71 o 7 9 1 288.32 253.16 93.94 o 8 9 1 684.83 658.25 111.44 o -7 10 1 262.50 271.19 125.41 o -6 10 1 29.31 21.99 60.86 o -5 10 1 161.10 220.54 58.41 o -4 10 1 353.73 297.86 56.25 o -3 10 1 4234.10 4486.68 184.39 o -2 10 1 415.36 362.00 51.58 o -1 10 1 540.96 544.83 51.29 o 0 10 1 350.36 289.08 67.47 o 1 10 1 5813.46 5634.63 138.54 o 2 10 1 6.48 4.39 47.72 o 3 10 1 545.10 465.65 58.24 o 4 10 1 544.46 506.74 62.18 o 5 10 1 312.71 282.62 60.90 o 6 10 1 701.41 536.23 86.35 o -5 11 1 205.75 135.22 67.13 o -4 11 1 423.79 409.74 67.12 o -3 11 1 393.98 257.37 61.46 o -2 11 1 0.43 0.87 53.86 o -1 11 1 143.95 144.26 66.80 o 0 11 1 1231.43 1138.41 87.69 o 1 11 1 52.30 37.51 65.06 o 2 11 1 13.04 2.41 54.71 o 3 11 1 78.91 18.60 58.23 o 4 11 1 25.59 16.86 62.26 o 5 11 1 488.57 457.13 75.46 o -1 12 1 256.10 212.89 79.03 o 0 12 1 224.37 118.89 77.92 o 1 12 1 1376.02 1571.05 154.38 o -12 0 2 2598.90 2781.39 185.03 o -10 0 2 6428.44 6251.31 260.53 o -8 0 2 6220.73 6026.10 234.74 o -6 0 2 18817.91 17609.20 548.54 o -4 0 2 66162.01 60549.36 1288.37 o -2 0 2 64070.53 61087.29 1564.14 o 0 0 2 13570.40 14380.86 262.28 o 2 0 2 1166.51 1292.88 35.30 o 4 0 2 91637.98 97408.09 2011.16 o 6 0 2 11451.87 10731.78 351.37 o 8 0 2 15059.34 15851.25 515.27 o 10 0 2 5662.19 5871.24 200.28 o 12 0 2 156.08 102.80 104.99 o -13 1 2 5.62 -1.92 90.58 o -12 1 2 2.57 35.94 78.32 o -11 1 2 2998.51 3061.40 226.52 o -10 1 2 4.67 -7.20 57.17 o -9 1 2 16.91 24.46 49.71 o -8 1 2 198.16 175.83 47.05 o -7 1 2 5915.12 5397.33 148.44 o -6 1 2 1959.06 1904.62 43.44 o -5 1 2 1470.58 1676.96 46.86 o -4 1 2 215.03 181.24 13.74 o -3 1 2 2551.16 2303.12 43.76 o -2 1 2 219.96 262.46 15.32 o -1 1 2 20159.99 18098.67 793.07 o 0 1 2 1097.91 1300.86 24.54 o 1 1 2 5064.45 5575.00 94.63 o 2 1 2 3676.81 3864.44 55.83 o 3 1 2 10725.04 10069.89 154.67 o 4 1 2 493.22 512.83 21.85 o 5 1 2 7262.38 6885.67 106.19 o 6 1 2 169.01 164.94 32.81 o 7 1 2 38.79 67.77 36.71 o 8 1 2 681.76 764.71 56.18 o 9 1 2 12197.40 11815.68 249.85 o 10 1 2 40.18 16.19 52.61 o 11 1 2 32.68 11.51 62.63 o 12 1 2 108.24 141.35 76.47 o -13 2 2 155.93 69.18 93.92 o -12 2 2 2071.83 1972.26 164.84 o -11 2 2 142.33 115.07 72.93 o -10 2 2 1.66 2.15 60.92 o -9 2 2 221.33 227.62 56.78 o -8 2 2 1874.13 1875.62 84.20 o -7 2 2 6099.71 5953.79 201.10 o -6 2 2 18468.02 18906.33 295.23 o -5 2 2 7356.91 7571.72 125.13 o -4 2 2 38689.37 36956.50 559.66 o -3 2 2 3.76 -17.42 14.00 o -2 2 2 188291.77 181714.80 3160.85 o -1 2 2 7701.01 7621.96 123.96 o 0 2 2 3951.56 4119.09 61.88 o 1 2 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