#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/67/2236717.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_2236717_Fobs loop_ _publ_author_name 'Deng, Zhao-Peng' 'Gao, Shan' 'Ng, Seik Weng' _publ_section_title ; catena-Poly[[silver(I)-\m-2-[(pyrazin-2-yl-\k^2^N^1^:N^4^)aminomethyl]phenol] nitrate] ; _journal_coeditor_code XU5602 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1171 _journal_volume 68 _journal_year 2012 _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 97.240 _cell_angle_gamma 90.000 _cell_length_a 7.1265 _cell_length_b 9.5249 _cell_length_c 18.6543 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file xu5602Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 229.25 _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 2 0 0 21730.28 22840.72 265.94 o 3 0 0 3433.50 3529.94 43.68 o 4 0 0 509.39 530.35 13.11 o 5 0 0 673.55 714.08 19.59 o 6 0 0 2390.59 2379.45 57.71 o 7 0 0 5120.70 4642.52 104.42 o 8 0 0 1827.72 1958.32 90.84 o 9 0 0 1285.71 1184.97 80.87 o 1 1 0 4469.39 4712.78 41.93 o 2 1 0 8844.51 8600.08 71.32 o 3 1 0 7385.31 7297.23 62.56 o 4 1 0 927.99 939.07 15.05 o 5 1 0 1718.49 1728.29 24.26 o 6 1 0 610.15 673.47 16.93 o 7 1 0 121.38 164.47 18.61 o 8 1 0 77.48 126.79 23.58 o 9 1 0 269.64 383.56 46.01 o 0 2 0 7233.45 6767.99 98.30 o 1 2 0 3012.54 3173.43 34.34 o 2 2 0 976.93 864.43 14.27 o 3 2 0 28.36 120.93 6.09 o 4 2 0 154.80 231.16 10.09 o 5 2 0 1512.10 1476.11 21.45 o 6 2 0 686.29 753.14 20.39 o 7 2 0 381.73 336.41 17.13 o 8 2 0 159.67 180.47 26.63 o 9 2 0 140.26 143.20 27.29 o 1 3 0 2188.15 2256.66 32.37 o 2 3 0 9976.13 9655.00 111.09 o 3 3 0 14235.44 13705.42 161.87 o 4 3 0 7381.72 7354.96 81.10 o 5 3 0 2346.29 2404.14 30.94 o 6 3 0 1810.11 1795.16 27.87 o 7 3 0 79.55 79.36 13.90 o 8 3 0 94.09 107.65 18.19 o 0 4 0 4437.15 4425.09 113.13 o 1 4 0 4786.05 4955.86 64.45 o 2 4 0 547.84 572.41 15.98 o 3 4 0 5.20 22.30 8.87 o 4 4 0 1183.76 1171.20 26.22 o 5 4 0 39.38 50.77 6.48 o 6 4 0 2258.78 2202.47 41.20 o 7 4 0 1264.96 1304.38 49.99 o 8 4 0 496.02 513.48 30.46 o 1 5 0 424.16 433.51 16.09 o 2 5 0 144.30 146.60 10.21 o 3 5 0 184.47 178.09 13.33 o 4 5 0 517.15 517.47 22.95 o 5 5 0 4.80 1.66 7.93 o 6 5 0 183.26 219.84 14.59 o 7 5 0 10.49 48.63 14.57 o 8 5 0 0.03 29.45 14.44 o 0 6 0 2272.16 2135.78 47.00 o 1 6 0 5952.79 6160.38 77.79 o 2 6 0 1905.36 1928.63 35.20 o 3 6 0 1153.47 1227.85 36.35 o 4 6 0 282.16 306.45 20.96 o 5 6 0 194.36 217.53 19.73 o 6 6 0 1679.18 1695.73 46.02 o 7 6 0 731.05 823.05 41.76 o 8 6 0 255.41 220.86 40.21 o 1 7 0 499.72 501.55 20.29 o 2 7 0 564.58 557.78 23.33 o 3 7 0 2793.73 2833.94 62.18 o 4 7 0 3354.67 3450.63 65.60 o 5 7 0 265.58 302.34 31.06 o 6 7 0 277.13 236.29 28.36 o 7 7 0 45.50 51.45 18.69 o 0 8 0 68.61 75.68 18.89 o 1 8 0 57.31 40.59 12.43 o 2 8 0 0.94 7.41 9.30 o 3 8 0 10.38 7.89 12.23 o 4 8 0 8.39 17.60 13.63 o 5 8 0 0.10 7.17 7.33 o 6 8 0 133.38 147.68 22.24 o 1 9 0 28.68 28.64 12.04 o 2 9 0 126.54 125.01 17.93 o 3 9 0 320.63 346.19 25.68 o 4 9 0 490.44 498.41 52.11 o 5 9 0 25.42 40.99 22.10 o 6 9 0 0.61 32.70 17.52 o 0 10 0 782.37 990.51 51.78 o 1 10 0 154.19 156.93 21.28 o 2 10 0 168.74 155.81 24.58 o 3 10 0 40.76 36.85 14.49 o 4 10 0 12.39 5.83 12.33 o 5 10 0 41.10 35.96 19.38 o 1 11 0 2.75 5.26 12.71 o 2 11 0 10.89 13.35 15.80 o 3 11 0 18.32 14.27 13.66 o 4 11 0 8.53 12.20 13.70 o 0 12 0 215.61 147.30 77.16 o 1 12 0 5.94 24.68 19.07 o 2 12 0 21.77 25.77 18.16 o -9 1 1 1031.93 1088.24 50.02 o -8 1 1 1039.13 1025.29 42.58 o -7 1 1 1556.17 1483.99 36.58 o -6 1 1 668.33 734.68 20.43 o -5 1 1 0.80 86.47 7.52 o -4 1 1 2235.15 2222.55 24.94 o -3 1 1 15935.08 16702.06 153.66 o -2 1 1 12978.25 12755.14 128.44 o -1 1 1 8559.52 8538.64 83.19 o 1 1 1 4458.28 4623.84 58.26 o 2 1 1 4632.68 4382.92 35.90 o 3 1 1 10.96 81.48 5.48 o 4 1 1 3593.23 3469.88 34.11 o 5 1 1 3666.16 3559.21 41.33 o 6 1 1 2960.49 2908.08 47.17 o 7 1 1 3644.10 3519.67 71.34 o 8 1 1 808.60 824.94 44.14 o 9 1 1 207.76 171.53 118.55 o -9 2 1 42.79 65.72 21.87 o -8 2 1 199.78 189.47 23.03 o -7 2 1 1988.10 1917.86 31.46 o -6 2 1 2532.27 2590.09 39.32 o -5 2 1 7139.47 6996.96 77.57 o -4 2 1 9936.02 9885.93 95.48 o -3 2 1 8024.31 7761.62 74.86 o -2 2 1 1747.53 1533.91 19.56 o -1 2 1 7421.22 7500.48 63.51 o 0 2 1 8.66 26.32 4.60 o 1 2 1 6135.38 6139.29 75.25 o 2 2 1 4491.80 4372.37 56.59 o 3 2 1 16316.49 16139.08 164.65 o 4 2 1 6217.73 6248.47 67.49 o 5 2 1 1580.58 1667.65 29.30 o 6 2 1 3.92 39.89 8.73 o 7 2 1 319.01 373.91 23.98 o 8 2 1 1139.31 1118.82 43.39 o 9 2 1 850.23 974.70 89.32 o -8 3 1 11.49 33.96 12.56 o -7 3 1 25.35 119.48 12.29 o -6 3 1 114.10 190.51 14.02 o -5 3 1 19.09 108.86 10.00 o -4 3 1 332.10 392.24 11.84 o -3 3 1 2348.46 2300.73 30.11 o -2 3 1 4526.29 4679.35 43.92 o -1 3 1 111.31 142.42 8.24 o 0 3 1 6846.43 6874.64 69.66 o 1 3 1 123.60 127.81 8.67 o 2 3 1 443.92 438.19 12.67 o 3 3 1 174.78 304.03 12.08 o 4 3 1 5.08 90.88 7.32 o 5 3 1 152.23 202.03 11.33 o 6 3 1 573.71 565.26 21.06 o 7 3 1 160.35 158.67 17.37 o 8 3 1 32.38 37.46 14.01 o -8 4 1 52.31 57.85 18.28 o -7 4 1 997.78 972.92 28.44 o -6 4 1 2258.53 2161.22 31.76 o -5 4 1 805.66 748.35 19.55 o -4 4 1 2179.81 2137.95 45.77 o -3 4 1 1386.39 1222.91 23.19 o -2 4 1 4.82 11.24 7.20 o -1 4 1 47.94 47.13 6.56 o 0 4 1 858.80 849.79 19.43 o 1 4 1 7013.97 6984.88 83.53 o 2 4 1 5524.26 5182.75 68.52 o 3 4 1 4866.88 4873.44 76.33 o 4 4 1 3850.48 3763.07 51.62 o 5 4 1 270.18 282.76 12.55 o 6 4 1 417.37 431.07 23.32 o 7 4 1 39.95 76.72 14.27 o 8 4 1 120.80 127.82 24.33 o -8 5 1 910.58 943.75 47.25 o -7 5 1 1371.16 1342.53 48.10 o -6 5 1 1137.66 1127.07 29.09 o -5 5 1 48.09 66.37 13.18 o -4 5 1 509.69 546.03 22.51 o -3 5 1 3062.99 2947.57 45.71 o -2 5 1 669.03 595.82 18.11 o -1 5 1 5646.90 5497.06 66.23 o 0 5 1 5838.12 5831.76 71.88 o 1 5 1 1789.38 1882.13 29.80 o 2 5 1 27.29 33.85 9.03 o 3 5 1 787.07 780.83 29.50 o 4 5 1 1858.36 1744.60 35.54 o 5 5 1 850.28 822.89 19.89 o 6 5 1 4190.64 4187.59 67.97 o 7 5 1 1456.93 1451.55 45.69 o 8 5 1 569.62 557.06 30.29 o -8 6 1 1.42 9.68 12.46 o -7 6 1 211.65 196.11 22.44 o -6 6 1 187.33 142.86 12.77 o -5 6 1 1014.74 998.63 34.72 o -4 6 1 227.08 245.14 17.91 o -3 6 1 434.19 474.91 21.70 o -2 6 1 26.72 36.08 9.22 o -1 6 1 85.05 104.64 10.90 o 0 6 1 763.64 737.63 19.37 o 1 6 1 664.94 664.75 17.99 o 2 6 1 1582.90 1599.46 36.04 o 3 6 1 774.28 758.22 29.75 o 4 6 1 1709.76 1729.38 44.75 o 5 6 1 4.17 5.41 9.18 o 6 6 1 117.01 156.59 22.10 o 7 6 1 36.86 61.35 16.92 o -7 7 1 106.59 103.41 29.23 o -6 7 1 4.85 27.89 15.48 o -5 7 1 321.00 314.75 33.24 o -4 7 1 20.74 55.19 16.20 o -3 7 1 752.34 833.10 35.15 o -2 7 1 18.04 32.35 9.81 o -1 7 1 1611.96 1669.29 44.84 o 0 7 1 1301.03 1370.68 33.66 o 1 7 1 58.90 74.84 13.98 o 2 7 1 153.45 162.06 14.69 o 3 7 1 0.25 21.95 8.72 o 4 7 1 103.22 165.58 24.84 o 5 7 1 0.72 -2.91 5.13 o 6 7 1 677.53 713.20 34.23 o 7 7 1 98.46 96.50 25.75 o -7 8 1 407.61 355.74 31.78 o -6 8 1 923.05 838.24 57.23 o -5 8 1 358.34 418.38 28.22 o -4 8 1 605.61 640.90 38.11 o -3 8 1 414.93 462.54 28.41 o -2 8 1 318.84 356.11 21.72 o -1 8 1 1.76 6.15 7.53 o 0 8 1 370.39 423.40 23.53 o 1 8 1 927.69 987.85 27.52 o 2 8 1 623.19 692.92 28.92 o 3 8 1 908.89 965.80 33.35 o 4 8 1 1156.96 1149.98 59.86 o 5 8 1 17.04 19.18 9.62 o 6 8 1 71.26 37.45 18.20 o -6 9 1 3.67 18.26 18.57 o -5 9 1 9.56 13.21 11.78 o -4 9 1 183.02 134.22 34.23 o -3 9 1 78.75 81.06 20.46 o -2 9 1 257.11 225.86 19.96 o -1 9 1 245.40 231.17 19.21 o 0 9 1 303.50 320.91 23.66 o 1 9 1 426.63 428.55 26.89 o 2 9 1 4.77 -5.62 9.76 o 3 9 1 57.82 45.45 14.70 o 4 9 1 49.92 45.16 17.50 o 5 9 1 196.12 156.41 46.13 o 6 9 1 114.76 84.48 26.67 o -5 10 1 2.36 13.49 15.04 o -4 10 1 10.56 8.56 10.74 o -3 10 1 1.27 3.17 10.32 o -2 10 1 1.13 4.67 12.62 o -1 10 1 0.36 -4.67 10.31 o 0 10 1 44.04 66.68 18.53 o 1 10 1 6.31 11.24 11.82 o 2 10 1 2.78 -6.87 12.55 o 3 10 1 36.90 34.74 15.96 o 4 10 1 0.34 3.12 10.92 o 5 10 1 104.83 90.24 28.52 o -4 11 1 7.77 1.42 10.05 o -3 11 1 163.06 151.04 44.14 o -2 11 1 135.11 113.86 35.75 o -1 11 1 41.35 38.50 17.44 o 0 11 1 415.01 504.33 44.96 o 1 11 1 1.08 3.21 12.88 o 2 11 1 54.61 34.82 22.35 o 3 11 1 6.43 -0.70 12.23 o 4 11 1 0.35 13.79 24.25 o -2 12 1 25.75 19.19 16.22 o -1 12 1 13.26 3.67 13.47 o 0 12 1 30.98 14.38 19.36 o 1 12 1 6.85 2.68 12.67 o 2 12 1 31.76 15.72 16.17 o -9 0 2 793.17 634.66 357.48 o -8 0 2 1005.10 1045.71 48.69 o -7 0 2 1445.33 1408.21 41.60 o -6 0 2 168.87 198.51 20.38 o -5 0 2 4610.60 4542.63 92.07 o -4 0 2 2967.29 2848.54 52.20 o -3 0 2 45512.27 51132.92 1180.89 o -2 0 2 14596.16 14618.77 209.24 o -1 0 2 30879.17 35134.07 770.37 o 1 0 2 3588.52 3350.27 44.64 o 2 0 2 1000.29 935.19 24.51 o 3 0 2 19263.48 19293.84 265.27 o 4 0 2 4993.96 4520.52 67.34 o 5 0 2 6741.90 6709.17 124.20 o 6 0 2 5053.45 4915.44 120.79 o 7 0 2 890.02 986.50 61.60 o 8 0 2 284.25 243.73 71.70 o 9 0 2 23.10 0.95 31.08 o -9 1 2 8.79 69.98 36.74 o -8 1 2 302.43 307.09 21.71 o -7 1 2 2004.54 1873.98 37.37 o -6 1 2 2149.77 2145.47 42.18 o -5 1 2 4598.66 4447.93 44.67 o -4 1 2 2893.04 2775.36 29.01 o -3 1 2 2379.17 2381.80 24.44 o -2 1 2 1783.23 1715.03 19.05 o -1 1 2 43.06 54.13 5.13 o 0 1 2 3837.66 3740.45 32.93 o 1 1 2 140.06 115.88 6.74 o 2 1 2 825.68 872.62 13.42 o 3 1 2 2195.17 2304.08 23.52 o 4 1 2 8.76 88.53 6.79 o 5 1 2 87.44 159.65 12.28 o 6 1 2 866.03 871.99 29.48 o 7 1 2 580.89 640.98 33.61 o 8 1 2 292.51 342.28 41.00 o 9 1 2 264.64 178.54 123.12 o -9 2 2 82.89 78.09 21.63 o -8 2 2 43.65 95.21 15.17 o -7 2 2 269.91 376.57 20.37 o -6 2 2 57.14 164.82 12.07 o -5 2 2 501.20 607.37 13.89 o -4 2 2 12.72 23.21 5.38 o -3 2 2 2482.24 2373.57 27.55 o -2 2 2 2907.73 2602.20 22.96 o -1 2 2 3424.12 3346.32 31.43 o 0 2 2 88.49 84.12 5.89 o 1 2 2 1.68 12.49 5.61 o 2 2 2 219.93 221.04 10.34 o 3 2 2 5405.59 5413.34 66.17 o 4 2 2 13.11 51.79 6.10 o 5 2 2 532.14 539.21 12.57 o 6 2 2 1497.07 1416.65 37.57 o 7 2 2 115.36 155.30 18.95 o 8 2 2 3.95 38.14 13.75 o -8 3 2 713.92 691.51 45.21 o -7 3 2 3299.43 3204.18 45.86 o -6 3 2 3061.97 2986.69 37.46 o -5 3 2 3374.43 3324.11 38.53 o -4 3 2 1629.02 1521.04 26.44 o -3 3 2 116.92 122.97 7.91 o -2 3 2 2824.50 2771.80 33.14 o -1 3 2 9820.52 9693.16 85.80 o 0 3 2 48085.21 53368.18 647.99 o 1 3 2 26989.26 26980.79 446.99 o 2 3 2 10547.15 10225.15 145.24 o 3 3 2 8689.18 8698.98 105.53 o 4 3 2 3393.35 3251.69 35.63 o 5 3 2 63.98 49.03 9.89 o 6 3 2 473.48 493.47 23.78 o 7 3 2 1801.84 1804.09 51.53 o 8 3 2 961.35 1040.77 42.75 o -8 4 2 272.62 232.19 21.15 o -7 4 2 125.34 152.87 14.47 o -6 4 2 156.65 176.69 13.88 o -5 4 2 13.09 44.61 8.01 o -4 4 2 5006.12 4888.36 58.86 o -3 4 2 7748.28 7607.88 80.85 o -2 4 2 3861.12 3709.74 41.66 o -1 4 2 6814.78 6823.78 71.54 o 0 4 2 1935.59 1963.92 27.82 o 1 4 2 14.95 29.15 6.70 o 2 4 2 89.59 58.83 6.98 o 3 4 2 3053.41 2981.02 43.43 o 4 4 2 4224.77 4221.06 63.79 o 5 4 2 2395.32 2388.03 45.74 o 6 4 2 810.31 800.90 28.13 o 7 4 2 614.45 554.78 29.28 o 8 4 2 111.73 83.07 19.23 o -8 5 2 7.95 -2.42 10.95 o -7 5 2 5.63 3.41 7.02 o -6 5 2 17.77 35.02 9.30 o -5 5 2 217.75 196.23 16.81 o -4 5 2 147.55 188.06 12.94 o -3 5 2 224.44 239.58 14.32 o -2 5 2 27.49 27.27 7.21 o -1 5 2 829.17 868.40 21.39 o 0 5 2 132.74 154.76 11.35 o 1 5 2 231.30 223.84 11.79 o 2 5 2 412.10 464.82 14.32 o 3 5 2 0.93 11.05 4.89 o 4 5 2 179.19 226.60 15.06 o 5 5 2 86.17 111.06 15.37 o 6 5 2 291.10 404.86 26.29 o 7 5 2 9.78 60.48 19.02 o 8 5 2 1.03 31.60 19.59 o -8 6 2 121.70 80.96 19.60 o -7 6 2 224.43 192.67 41.12 o -6 6 2 26.87 31.86 9.14 o -5 6 2 124.39 112.17 22.24 o -4 6 2 2135.57 2198.94 53.14 o -3 6 2 3147.69 3227.82 57.84 o -2 6 2 1635.10 1605.92 34.67 o -1 6 2 3890.12 3837.34 55.49 o 0 6 2 404.19 392.20 16.16 o 1 6 2 0.08 7.39 7.04 o 2 6 2 293.16 289.99 18.64 o 3 6 2 1635.39 1611.14 34.14 o 4 6 2 1915.43 1902.04 53.12 o 5 6 2 354.83 443.28 31.39 o 6 6 2 1019.11 1097.90 42.22 o 7 6 2 482.59 479.42 30.61 o -7 7 2 485.65 428.50 32.42 o -6 7 2 1428.21 1469.50 77.59 o -5 7 2 228.98 209.02 22.28 o -4 7 2 1112.14 1100.34 32.17 o -3 7 2 681.70 688.21 27.19 o -2 7 2 0.33 3.10 8.02 o -1 7 2 1647.97 1765.05 38.78 o 0 7 2 1331.17 1388.81 30.03 o 1 7 2 2469.34 2621.26 45.70 o 2 7 2 1124.47 1080.99 27.21 o 3 7 2 694.00 677.78 26.28 o 4 7 2 260.83 252.04 17.89 o 5 7 2 5.19 -6.21 6.21 o 6 7 2 58.82 88.05 26.34 o 7 7 2 318.74 229.22 90.98 o -7 8 2 19.13 18.50 17.23 o -6 8 2 6.33 29.73 13.11 o -5 8 2 24.76 30.30 14.73 o -4 8 2 4.13 -0.33 9.39 o -3 8 2 18.83 29.23 14.42 o -2 8 2 2.94 5.67 11.66 o -1 8 2 50.85 45.44 13.02 o 0 8 2 19.53 20.29 12.13 o 1 8 2 33.52 44.56 11.28 o 2 8 2 0.25 12.48 10.61 o 3 8 2 97.74 107.65 16.68 o 4 8 2 143.07 146.32 16.50 o 5 8 2 144.77 80.70 20.68 o 6 8 2 1.06 7.81 11.87 o -6 9 2 293.24 234.37 33.58 o -5 9 2 119.32 121.10 37.79 o -4 9 2 101.28 57.60 19.89 o -3 9 2 38.13 38.22 18.53 o -2 9 2 102.32 138.93 19.46 o -1 9 2 307.49 370.95 26.53 o 0 9 2 256.04 317.18 21.99 o 1 9 2 686.94 744.08 31.90 o 2 9 2 321.07 363.51 24.55 o 3 9 2 360.64 388.03 58.51 o 4 9 2 10.10 21.87 13.35 o 5 9 2 0.01 3.39 15.08 o 6 9 2 15.39 33.04 20.78 o -5 10 2 95.78 70.06 22.27 o -4 10 2 207.06 116.15 45.00 o -3 10 2 833.32 909.35 40.97 o -2 10 2 181.36 189.68 27.90 o -1 10 2 415.74 485.77 27.59 o 0 10 2 182.48 175.72 21.40 o 1 10 2 1.69 2.25 9.21 o 2 10 2 68.88 79.11 19.77 o 3 10 2 358.32 400.47 27.40 o 4 10 2 146.86 95.00 42.54 o 5 10 2 144.08 131.57 31.57 o -4 11 2 20.99 21.30 16.32 o -3 11 2 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