#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/51/2215121.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_2215121_Fobs loop_ _publ_author_name 'Seward, Kathryn L.' 'Ellsworth, Joseph M.' 'Khaliq, Zeeshan M.' 'Smith, Mark D.' 'Loye, Hans-Conrad zur' _publ_section_title ; Poly[\m~2~-nitrato-(\m~4~-pyrazine-2-carboxylato)disilver(I)] ; _journal_coeditor_code HB2494 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2333 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.480 _cell_angle_gamma 90.000 _cell_length_a 8.8263 _cell_length_b 5.9804 _cell_length_c 15.3032 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.8402 _[local]_cod_data_source_file hb2494Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' zk1063bs in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 256.22 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 14527.79 15237.57 234.74 o 2 0 0 25151.67 25493.17 401.47 o 3 0 0 10745.07 10969.30 237.93 o 4 0 0 4525.51 4675.67 160.57 o 5 0 0 2193.04 2087.69 118.10 o 6 0 0 1045.61 981.87 106.29 o 7 0 0 13248.59 13503.86 370.02 o 8 0 0 13424.35 12507.98 975.73 o 9 0 0 598.15 810.83 238.20 o 10 0 0 8352.46 8544.34 412.88 o 1 1 0 935.77 950.47 45.88 o 2 1 0 18433.16 19628.12 235.98 o 3 1 0 13852.08 14457.41 205.72 o 4 1 0 567.69 649.97 52.87 o 5 1 0 13305.74 12554.66 220.04 o 6 1 0 3405.88 3080.78 147.62 o 7 1 0 35.23 17.63 39.01 o 8 1 0 533.03 559.57 87.27 o 9 1 0 692.17 596.22 114.44 o 10 1 0 913.62 921.72 159.36 o 0 2 0 1386.77 1411.61 78.63 o 1 2 0 6999.99 7145.32 131.49 o 2 2 0 5735.95 5416.55 119.64 o 3 2 0 6350.80 6537.35 144.76 o 4 2 0 31714.83 31897.03 397.52 o 5 2 0 1058.46 1071.67 68.80 o 6 2 0 8334.15 8481.04 188.94 o 7 2 0 2938.95 2882.45 133.47 o 8 2 0 310.88 419.43 111.65 o 9 2 0 157.81 212.81 96.81 o 10 2 0 277.09 271.48 109.84 o 1 3 0 10256.90 9788.93 169.32 o 2 3 0 404.40 506.87 50.24 o 3 3 0 1591.71 1545.90 75.54 o 4 3 0 141.61 228.91 45.47 o 5 3 0 872.21 944.24 100.24 o 6 3 0 1986.67 1785.37 135.10 o 7 3 0 3949.27 3848.82 179.29 o 8 3 0 5.10 -31.40 65.71 o 9 3 0 3098.77 3313.98 256.11 o 0 4 0 160.27 191.79 60.33 o 1 4 0 78.55 75.42 35.91 o 2 4 0 4180.97 4318.12 127.79 o 3 4 0 103.50 135.12 59.42 o 4 4 0 1235.01 1216.70 119.44 o 5 4 0 126.87 38.84 57.04 o 6 4 0 705.30 621.42 100.41 o 7 4 0 181.42 209.54 68.96 o 8 4 0 1388.29 1177.30 154.37 o 1 5 0 11019.45 10449.83 279.37 o 2 5 0 1775.86 1665.74 138.88 o 3 5 0 1835.99 1906.83 148.21 o 4 5 0 117.51 200.86 71.35 o 5 5 0 1429.27 1544.51 145.70 o 6 5 0 661.71 711.60 121.09 o 7 5 0 2481.77 2653.35 219.49 o 0 6 0 1769.12 2252.93 585.57 o 1 6 0 1394.29 1323.02 164.64 o 2 6 0 152.03 60.76 72.14 o 3 6 0 265.68 195.30 88.50 o 4 6 0 2150.31 2258.81 239.62 o 5 6 0 1060.09 1253.89 209.80 o 1 7 0 1.59 -54.23 72.27 o -10 1 1 570.08 886.38 189.84 o -9 1 1 2374.02 2391.32 182.48 o -8 1 1 2623.88 2648.22 119.76 o -7 1 1 5304.72 5112.52 187.82 o -6 1 1 9874.67 9432.13 201.51 o -5 1 1 22237.37 21966.04 319.35 o -4 1 1 1036.08 1060.32 61.22 o -3 1 1 12441.02 12305.40 184.16 o -2 1 1 0.40 -20.69 20.69 o -1 1 1 8225.18 8630.68 127.78 o 0 1 1 2647.18 2813.17 57.63 o 1 1 1 7291.67 7514.34 110.33 o 2 1 1 1035.81 943.66 55.46 o 3 1 1 31979.47 32629.48 400.28 o 4 1 1 1751.44 1687.81 70.97 o 5 1 1 16270.32 15862.77 313.98 o 6 1 1 13.06 52.59 35.47 o 7 1 1 3465.77 3533.20 148.63 o 8 1 1 593.05 597.83 89.28 o 9 1 1 1401.44 1564.74 173.61 o 10 1 1 2179.12 2641.94 235.83 o -10 2 1 2929.91 3343.93 323.04 o -9 2 1 200.19 247.33 97.84 o -8 2 1 5677.90 5569.63 315.81 o -7 2 1 1813.84 2136.22 155.59 o -6 2 1 22.61 30.06 34.83 o -5 2 1 1494.47 1531.29 76.43 o -4 2 1 2515.08 2736.37 134.01 o -3 2 1 13608.94 13665.54 302.01 o -2 2 1 23076.54 22560.23 385.34 o -1 2 1 22053.98 22928.79 273.46 o 0 2 1 8554.16 8526.99 147.09 o 1 2 1 14071.20 14322.67 196.94 o 2 2 1 235.78 192.88 30.11 o 3 2 1 7.96 -3.59 23.16 o 4 2 1 513.52 527.14 46.90 o 5 2 1 3011.13 2901.13 101.83 o 6 2 1 306.74 250.91 47.87 o 7 2 1 1852.89 1734.37 131.88 o 8 2 1 13882.73 13846.81 455.21 o 9 2 1 661.45 547.48 125.10 o 10 2 1 464.75 565.60 134.18 o -9 3 1 5595.44 5446.36 384.41 o -8 3 1 298.72 216.37 124.12 o -7 3 1 3061.20 3088.69 164.98 o -6 3 1 1046.21 1029.34 111.33 o -5 3 1 1045.26 971.00 102.85 o -4 3 1 9190.41 8874.06 237.88 o -3 3 1 3565.96 3377.97 219.77 o -2 3 1 17588.57 17259.47 322.25 o -1 3 1 37280.32 36798.18 459.06 o 0 3 1 71.39 23.80 28.85 o 1 3 1 18300.72 18393.69 261.93 o 2 3 1 2111.03 2012.59 96.02 o 3 3 1 69.33 117.50 40.56 o 4 3 1 2348.00 2305.45 104.36 o 5 3 1 135.17 175.64 61.26 o 6 3 1 12905.38 13069.77 322.92 o 7 3 1 7079.43 6889.97 270.82 o 8 3 1 1445.73 1154.41 165.04 o 9 3 1 3638.43 4166.47 268.38 o -8 4 1 212.42 191.83 86.55 o -7 4 1 6209.84 5861.11 273.60 o -6 4 1 9177.38 8713.80 281.56 o -5 4 1 2378.41 2199.07 154.73 o -4 4 1 16111.54 14352.36 343.42 o -3 4 1 5542.76 5283.63 192.31 o -2 4 1 785.17 815.96 89.81 o -1 4 1 1060.89 1152.09 88.03 o 0 4 1 423.55 384.34 61.29 o 1 4 1 14921.84 15773.68 291.86 o 2 4 1 10766.40 10311.20 195.23 o 3 4 1 10317.56 9658.71 300.83 o 4 4 1 24603.31 24631.21 516.20 o 5 4 1 270.20 283.22 77.84 o 6 4 1 3614.98 3416.17 175.27 o 7 4 1 582.96 503.08 106.36 o 8 4 1 2.78 -56.37 74.11 o -7 5 1 188.22 146.74 79.90 o -6 5 1 1114.94 1134.00 129.49 o -5 5 1 5188.43 5333.06 229.18 o -4 5 1 2307.83 2221.54 171.72 o -3 5 1 89.88 158.12 64.17 o -2 5 1 3001.37 2939.32 156.19 o -1 5 1 4356.46 4234.49 176.88 o 0 5 1 690.23 700.19 80.16 o 1 5 1 258.74 291.64 70.42 o 2 5 1 9250.02 9099.63 270.23 o 3 5 1 6488.31 5840.23 220.30 o 4 5 1 121.23 80.54 69.73 o 5 5 1 3319.33 3108.05 178.69 o 6 5 1 1982.70 2233.54 172.30 o 7 5 1 365.33 390.52 102.75 o -5 6 1 398.20 312.31 90.26 o -4 6 1 698.48 669.87 124.55 o -3 6 1 1846.50 2154.18 170.38 o -2 6 1 1965.12 2012.60 164.84 o -1 6 1 1006.93 957.26 149.11 o 0 6 1 14477.47 13805.35 555.34 o 1 6 1 348.23 308.93 133.68 o 2 6 1 1354.32 1255.74 146.12 o 3 6 1 1.73 -54.97 57.26 o 4 6 1 531.89 544.11 101.65 o 5 6 1 1068.91 1342.12 149.71 o -1 7 1 73.39 174.83 90.22 o 0 7 1 111.80 129.30 91.45 o 1 7 1 1.36 -42.71 77.14 o -10 0 2 7226.40 7828.72 389.50 o -9 0 2 1146.16 1435.88 194.44 o -8 0 2 4228.47 4648.27 262.05 o -7 0 2 23.12 -35.82 62.19 o -6 0 2 2149.81 2170.76 162.33 o -5 0 2 19326.76 18566.34 403.42 o -4 0 2 9951.91 10196.39 255.31 o -3 0 2 65648.52 68486.23 993.41 o -2 0 2 18453.57 19281.07 328.22 o -1 0 2 3491.03 3520.61 88.72 o 0 0 2 51243.45 54011.79 731.73 o 1 0 2 472.93 462.93 49.57 o 2 0 2 7461.88 7221.92 203.21 o 3 0 2 14240.30 14019.45 271.91 o 4 0 2 2073.36 2137.04 102.79 o 5 0 2 31285.63 31296.00 565.86 o 6 0 2 14714.81 15073.36 362.02 o 7 0 2 15913.13 15628.72 495.95 o 8 0 2 9799.59 9519.51 399.49 o 9 0 2 157.79 67.81 97.83 o 10 0 2 697.85 930.31 177.41 o -10 1 2 165.05 268.60 116.33 o -9 1 2 2352.03 2552.49 194.94 o -8 1 2 6435.38 6411.88 197.66 o -7 1 2 969.06 1004.24 84.32 o -6 1 2 4387.84 4412.42 136.46 o -5 1 2 13264.92 13037.81 247.38 o -4 1 2 12342.94 13051.80 225.26 o -3 1 2 117.78 69.63 25.29 o -2 1 2 521.56 502.79 37.14 o -1 1 2 9312.95 9605.69 130.54 o 0 1 2 8025.89 8584.97 121.21 o 1 1 2 51.57 63.43 26.77 o 2 1 2 59577.52 62378.84 630.15 o 3 1 2 30716.25 32164.98 374.68 o 4 1 2 28.41 -10.63 27.80 o 5 1 2 2392.64 2402.42 88.44 o 6 1 2 2434.24 2397.03 129.90 o 7 1 2 1896.25 1829.84 133.99 o 8 1 2 796.34 776.53 99.19 o 9 1 2 1518.17 1893.72 151.52 o 10 1 2 1828.07 2015.51 222.70 o -10 2 2 47.32 89.71 90.07 o -9 2 2 3158.66 3658.32 323.76 o -8 2 2 1758.84 1707.90 143.03 o -7 2 2 6863.40 6485.07 223.82 o -6 2 2 10045.35 9967.80 222.20 o -5 2 2 1913.22 1697.60 78.79 o -4 2 2 17677.97 18258.02 261.16 o -3 2 2 0.56 -13.12 28.22 o -2 2 2 3.96 -3.73 33.28 o -1 2 2 11923.16 12101.07 171.79 o 0 2 2 1202.35 1219.24 55.84 o 1 2 2 27854.63 28687.13 338.94 o 2 2 2 13203.23 13513.53 201.17 o 3 2 2 8048.76 7487.42 144.79 o 4 2 2 15216.77 14574.43 233.43 o 5 2 2 404.22 564.22 57.23 o 6 2 2 1074.42 1075.11 77.59 o 7 2 2 981.74 923.63 118.56 o 8 2 2 0.41 -40.98 65.09 o 9 2 2 4826.48 4148.29 347.35 o -9 3 2 780.13 856.60 149.63 o -8 3 2 11.08 -62.44 62.44 o -7 3 2 1.76 -50.66 50.66 o -6 3 2 1471.43 1371.67 127.06 o -5 3 2 7.31 -17.36 48.22 o -4 3 2 5307.53 5063.72 178.06 o -3 3 2 4865.93 4555.90 198.39 o -2 3 2 13856.45 13626.30 279.50 o -1 3 2 14239.21 14897.36 224.40 o 0 3 2 16.62 55.87 29.68 o 1 3 2 8478.41 8632.32 165.13 o 2 3 2 3662.21 3762.50 103.31 o 3 3 2 1425.77 1494.97 69.52 o 4 3 2 3292.82 3142.38 153.18 o 5 3 2 1287.13 1337.40 97.90 o 6 3 2 3822.49 3723.36 166.51 o 7 3 2 3406.08 2977.52 188.25 o 8 3 2 950.23 1035.39 156.13 o 9 3 2 670.46 607.82 133.59 o -8 4 2 608.60 865.71 137.05 o -7 4 2 993.84 1354.82 140.73 o -6 4 2 2110.78 2037.99 157.24 o -5 4 2 604.32 591.30 93.18 o -4 4 2 199.96 170.82 63.40 o -3 4 2 690.09 574.53 85.77 o -2 4 2 1407.24 1353.70 116.94 o -1 4 2 6736.71 6906.91 166.00 o 0 4 2 9.81 9.21 36.03 o 1 4 2 1414.97 1412.14 80.79 o 2 4 2 653.62 640.87 60.87 o 3 4 2 1442.68 1400.04 118.43 o 4 4 2 1403.48 1301.19 121.57 o 5 4 2 237.20 236.37 68.83 o 6 4 2 0.49 37.05 57.48 o 7 4 2 181.92 168.43 79.61 o 8 4 2 891.35 1111.73 169.72 o -7 5 2 579.48 488.20 102.08 o -6 5 2 1869.19 2018.65 173.89 o -5 5 2 149.78 206.46 75.07 o -4 5 2 7557.92 6931.20 250.79 o -3 5 2 2049.49 2114.34 158.82 o -2 5 2 6951.53 6494.35 227.69 o -1 5 2 3936.33 3873.53 199.13 o 0 5 2 1301.68 1555.06 117.29 o 1 5 2 1726.96 1713.53 135.00 o 2 5 2 533.38 603.50 90.04 o 3 5 2 0.87 70.52 57.85 o 4 5 2 2690.08 2846.61 252.57 o 5 5 2 1073.39 975.42 121.74 o 6 5 2 3636.17 3808.72 292.49 o 7 5 2 3883.27 3709.57 228.65 o -5 6 2 336.77 253.97 99.31 o -4 6 2 1381.99 1286.85 163.63 o -3 6 2 3045.08 3073.59 190.33 o -2 6 2 2345.79 2381.90 166.94 o -1 6 2 107.15 155.76 85.28 o 0 6 2 1184.58 1067.90 157.27 o 1 6 2 2756.50 2794.19 221.46 o 2 6 2 738.67 947.70 128.03 o 3 6 2 489.75 460.73 89.14 o 4 6 2 1605.77 1655.38 153.83 o 5 6 2 1435.16 1635.77 160.65 o -1 7 2 452.81 810.71 151.95 o 0 7 2 5691.52 5669.03 334.26 o 1 7 2 321.02 257.85 164.68 o -10 1 3 3281.18 3767.46 247.21 o -9 1 3 127.72 124.46 87.87 o -8 1 3 9056.59 8976.00 226.39 o -7 1 3 1909.54 1965.79 109.32 o -6 1 3 6813.48 6586.81 168.32 o -5 1 3 8329.66 8321.91 188.56 o -4 1 3 6101.27 5971.94 135.00 o -3 1 3 268.27 228.87 35.32 o -2 1 3 11133.32 11452.50 165.44 o -1 1 3 42.06 15.47 25.25 o 0 1 3 64292.01 67895.27 666.84 o 1 1 3 100.93 119.13 29.31 o 2 1 3 49881.82 53183.36 556.26 o 3 1 3 7069.99 6902.66 160.74 o 4 1 3 3487.35 3491.01 94.53 o 5 1 3 78.75 99.08 33.00 o 6 1 3 6299.87 6117.61 172.61 o 7 1 3 82.62 89.94 59.78 o 8 1 3 2305.21 2665.21 162.74 o 9 1 3 247.48 258.19 96.76 o 10 1 3 5265.55 5972.11 342.01 o -10 2 3 1423.57 1335.25 180.95 o -9 2 3 150.93 181.05 81.10 o -8 2 3 49.00 38.40 59.06 o -7 2 3 797.41 844.30 103.95 o -6 2 3 1129.22 1162.99 97.14 o -5 2 3 15667.30 15733.49 257.73 o -4 2 3 0.05 -0.05 25.84 o -3 2 3 15208.72 14940.95 241.53 o -2 2 3 19920.58 20271.57 290.47 o -1 2 3 3903.59 4023.82 106.43 o 0 2 3 2989.80 3119.33 84.33 o 1 2 3 3747.26 3489.36 91.12 o 2 2 3 7001.28 7232.21 140.74 o 3 2 3 5487.59 5762.54 154.80 o 4 2 3 325.64 338.57 43.92 o 5 2 3 10178.78 9710.02 206.71 o 6 2 3 1252.12 1366.13 104.43 o 7 2 3 553.16 653.82 100.23 o 8 2 3 3587.77 3807.22 204.82 o 9 2 3 2.16 -93.74 100.37 o -9 3 3 699.36 864.38 134.49 o -8 3 3 318.59 274.11 83.56 o -7 3 3 3814.26 3567.26 179.41 o -6 3 3 2671.86 2614.46 152.67 o -5 3 3 3613.07 3325.57 157.81 o -4 3 3 15613.23 14964.48 324.59 o -3 3 3 3566.20 3610.03 143.97 o -2 3 3 9976.78 9782.27 193.62 o -1 3 3 20173.89 20072.03 278.14 o 0 3 3 2693.60 2604.21 92.07 o 1 3 3 2.02 15.59 27.86 o 2 3 3 278.14 271.98 41.25 o 3 3 3 5921.95 6233.79 179.12 o 4 3 3 22052.23 22108.02 332.23 o 5 3 3 208.74 185.86 67.85 o 6 3 3 8957.40 8408.54 290.76 o 7 3 3 4228.23 4138.16 242.68 o 8 3 3 383.47 458.42 118.49 o 9 3 3 251.12 256.44 123.40 o -8 4 3 345.44 392.13 93.89 o -7 4 3 6928.70 6751.06 260.62 o -6 4 3 4940.78 5247.66 321.73 o -5 4 3 843.59 794.59 102.56 o -4 4 3 983.48 970.44 109.45 o -3 4 3 286.45 405.22 75.62 o -2 4 3 7237.65 7048.34 216.14 o -1 4 3 17693.21 17226.06 271.46 o 0 4 3 49.29 100.51 37.00 o 1 4 3 27280.06 27742.09 389.64 o 2 4 3 8242.58 8080.91 207.10 o 3 4 3 2201.51 2169.88 116.38 o 4 4 3 6574.95 6102.91 251.11 o 5 4 3 331.24 316.12 74.41 o 6 4 3 1835.13 1969.94 178.21 o 7 4 3 908.46 1003.25 159.90 o 8 4 3 1017.58 1013.54 165.02 o -7 5 3 1454.65 1432.09 154.54 o -6 5 3 216.39 284.38 90.82 o -5 5 3 2195.19 2217.35 170.99 o -4 5 3 3483.01 3461.11 186.92 o -3 5 3 453.75 412.51 82.74 o -2 5 3 241.56 200.82 69.83 o -1 5 3 1580.15 1462.70 126.53 o 0 5 3 4715.78 4621.60 158.89 o 1 5 3 2256.21 2225.93 137.09 o 2 5 3 3516.17 3184.97 166.78 o 3 5 3 5696.51 5712.12 256.90 o 4 5 3 820.74 963.34 114.68 o 5 5 3 97.42 186.92 75.61 o 6 5 3 520.77 511.45 126.75 o 7 5 3 1304.72 1245.53 180.83 o -5 6 3 4542.02 4897.98 236.07 o -4 6 3 371.64 507.06 97.49 o -3 6 3 9603.03 9199.55 403.28 o -2 6 3 3086.57 2962.15 183.45 o -1 6 3 810.12 926.02 126.86 o 0 6 3 2387.48 2675.44 218.77 o 1 6 3 628.35 718.78 133.30 o 2 6 3 244.69 238.13 85.48 o 3 6 3 3137.70 3138.69 184.09 o 4 6 3 414.08 280.22 111.84 o 5 6 3 7300.41 6797.93 293.40 o 0 7 3 143.75 149.66 91.93 o -10 0 4 527.44 805.58 159.70 o -9 0 4 94.94 144.75 83.39 o -8 0 4 4825.28 4825.87 234.81 o -7 0 4 2108.53 2383.94 169.10 o -6 0 4 16532.96 16186.77 402.14 o -5 0 4 26012.64 24864.12 499.24 o -4 0 4 883.46 961.13 92.81 o -3 0 4 45393.44 46147.36 835.76 o -2 0 4 14277.60 15708.18 292.02 o -1 0 4 1060.12 1005.62 104.27 o 0 0 4 41.68 -20.30 35.01 o 1 0 4 3670.10 3751.93 116.57 o 2 0 4 3368.62 3120.48 102.61 o 3 0 4 40396.73 39681.79 757.07 o 4 0 4 2343.55 2127.28 282.35 o 5 0 4 35932.73 35216.48 768.00 o 6 0 4 5188.86 4940.28 259.43 o 7 0 4 6907.50 6221.12 309.32 o 8 0 4 118.04 147.55 98.51 o 9 0 4 17.05 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