#------------------------------------------------------------------------------ #$Date: 2009-11-11 20:41:08 +0200 (Wed, 11 Nov 2009) $ #$Revision: 840 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017365.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_2017365_Fobs loop_ _publ_author_name 'Luo, Geng-Geng' 'Sun, Di' 'Zhang, Na' 'Huang, Rong-Bin' 'Zheng, Lan-Sun' _publ_section_title ; Two novel silver(I) coordination polymers: poly[(\m~2~-2-aminopyrimidine-\k^2^N^1^:N^3^)bis(\m~3~-thiocyanato-\k^3^S:S:S)disilver(I)] and poly[(2-amino-4,6-dimethylpyrimidine-\kN)(\m~3~-thiocyanato-\k^3^N:S:S)silver(I)] ; _journal_coeditor_code SQ3210 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m377 _journal_page_last m381 _journal_volume 65 _journal_year 2009 _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 20.9548 _cell_length_b 11.2816 _cell_length_c 24.1663 _exptl_crystal_F_000 3408.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file sq3210IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' P in Pbca' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1744.51 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-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 6547.42 5873.69 146.94 o 4 0 0 23867.22 23556.13 1185.82 o 6 0 0 3043327.50 3210754.25 36805.50 o 8 0 0 35798.52 32094.37 602.97 o 10 0 0 56051.39 53525.27 1539.20 o 12 0 0 15699.24 14582.23 546.02 o 14 0 0 9420.14 5369.60 2244.70 o 16 0 0 25713.30 22559.12 1274.98 o 18 0 0 83511.95 80055.89 4095.49 o 20 0 0 86.78 -262.98 726.66 o 22 0 0 1580.22 1050.45 1125.48 o 24 0 0 28572.88 26248.66 2538.58 o 2 1 0 918.15 998.43 117.78 o 4 1 0 2567.78 2424.58 226.59 o 6 1 0 192293.63 207257.94 10166.09 o 8 1 0 12792.64 11497.28 678.55 o 10 1 0 125.73 232.70 189.92 o 12 1 0 14780.70 18847.97 545.94 o 14 1 0 2056.26 1564.81 460.68 o 16 1 0 2675.28 2673.90 590.77 o 18 1 0 6390.62 8945.13 863.44 o 20 1 0 903.64 773.42 596.23 o 22 1 0 887.77 1349.13 717.67 o 24 1 0 14112.35 8534.95 1313.19 o 0 2 0 331624.19 442010.94 23309.91 o 2 2 0 679.49 641.94 144.40 o 4 2 0 2621.23 2864.13 264.48 o 6 2 0 66210.60 83620.99 2522.60 o 8 2 0 2572.17 2617.28 339.18 o 10 2 0 708.42 733.50 380.93 o 12 2 0 1688.00 2707.75 493.79 o 14 2 0 0.07 50.38 427.07 o 16 2 0 372.49 655.13 524.70 o 18 2 0 12576.45 12955.10 908.30 o 20 2 0 279.95 770.69 651.72 o 22 2 0 295.69 451.19 773.69 o 24 2 0 2534.72 1728.09 1002.37 o 2 3 0 1922.59 2096.49 245.27 o 4 3 0 3.81 -41.63 181.14 o 6 3 0 84801.83 97529.59 2107.63 o 8 3 0 4485.59 5250.48 439.56 o 10 3 0 415.12 288.85 315.63 o 12 3 0 87513.97 87389.81 5467.05 o 14 3 0 1569.46 1289.63 472.63 o 16 3 0 2384.89 2468.92 611.41 o 18 3 0 19758.16 20180.95 1647.05 o 20 3 0 112.97 668.11 776.79 o 22 3 0 2284.79 2163.42 948.08 o 24 3 0 701.58 441.48 988.48 o 0 4 0 1143468.25 1541568.88 39729.42 o 2 4 0 86.25 -74.10 182.26 o 4 4 0 3824.34 4358.33 358.54 o 6 4 0 489628.66 544298.50 3600.80 o 8 4 0 2.16 242.58 275.92 o 10 4 0 22201.69 21200.32 795.52 o 12 4 0 24605.36 26203.36 1053.38 o 14 4 0 854.71 1026.70 470.28 o 16 4 0 14716.14 15252.10 954.77 o 18 4 0 4336.02 5839.04 797.20 o 20 4 0 1279.68 1669.46 866.57 o 22 4 0 1527.03 1703.36 954.03 o 24 4 0 3952.28 3968.27 1161.57 o 2 5 0 1183.47 1473.23 276.51 o 4 5 0 1017.71 927.84 281.39 o 6 5 0 12669.60 21227.97 5094.85 o 8 5 0 9127.77 8549.68 572.38 o 10 5 0 99.25 315.64 341.02 o 12 5 0 28599.75 29355.00 4938.88 o 14 5 0 2957.89 3135.50 597.32 o 16 5 0 3375.41 3596.09 658.73 o 18 5 0 20159.20 21750.75 1418.72 o 20 5 0 166.31 -340.79 678.10 o 22 5 0 1702.76 2182.51 997.34 o 24 5 0 6179.84 6084.71 1343.29 o 0 6 0 274537.63 383485.03 3408.33 o 2 6 0 1082.77 1274.03 276.53 o 4 6 0 282.15 288.53 267.20 o 6 6 0 93057.86 109905.24 2397.28 o 8 6 0 4211.04 5183.07 549.55 o 10 6 0 2431.99 2460.46 541.62 o 12 6 0 258.88 289.74 431.15 o 14 6 0 3528.79 3158.11 628.05 o 16 6 0 2938.03 3313.62 673.38 o 18 6 0 11162.46 11948.73 1256.14 o 20 6 0 848.42 908.68 864.41 o 22 6 0 816.16 939.73 994.53 o 2 7 0 789.68 484.99 274.18 o 4 7 0 7.20 99.38 317.51 o 6 7 0 128675.85 143647.30 3339.25 o 8 7 0 1408.55 1352.21 457.60 o 10 7 0 63.51 33.63 416.23 o 12 7 0 109945.18 92277.88 14029.98 o 14 7 0 1097.78 1222.96 571.92 o 16 7 0 1835.49 1048.11 751.36 o 18 7 0 12659.55 15366.18 2069.63 o 20 7 0 968.26 1146.74 958.66 o 22 7 0 3435.12 2895.50 1175.67 o 0 8 0 114263.91 105761.08 28018.17 o 2 8 0 366.71 359.51 324.11 o 4 8 0 3455.94 3777.50 460.10 o 6 8 0 82385.28 79240.09 7128.57 o 8 8 0 570.78 249.39 459.19 o 10 8 0 9467.68 8524.43 936.81 o 12 8 0 31266.82 27977.04 1381.77 o 14 8 0 626.07 495.36 600.22 o 16 8 0 2921.89 3566.58 936.19 o 18 8 0 3743.53 4321.53 1083.19 o 20 8 0 1572.51 1716.95 1059.04 o 2 9 0 33.86 -219.69 345.34 o 4 9 0 1602.53 1017.39 402.77 o 6 9 0 120527.48 121563.57 2119.92 o 8 9 0 3045.26 2269.96 572.49 o 10 9 0 159.48 93.48 502.82 o 12 9 0 123400.92 119619.10 4938.71 o 14 9 0 2551.44 2618.87 914.92 o 16 9 0 1692.73 2319.26 984.49 o 18 9 0 24370.71 25715.75 1805.42 o 0 10 0 1873.83 2309.05 690.38 o 2 10 0 254.48 132.40 413.31 o 4 10 0 19.63 -317.30 393.14 o 6 10 0 1385.30 1743.06 597.54 o 8 10 0 4.32 391.60 487.09 o 10 10 0 288.75 231.63 570.83 o 12 10 0 492.37 615.49 761.86 o 14 10 0 530.52 954.21 914.92 o 16 10 0 303.10 562.74 921.48 o 2 11 0 295.33 570.90 498.22 o 4 11 0 127.51 204.76 588.69 o 6 11 0 11584.62 12097.16 1039.00 o 8 11 0 1307.76 1317.21 689.33 o 10 11 0 491.18 828.75 722.24 o 12 11 0 12338.48 14143.51 2113.40 o 14 11 0 1509.70 712.80 1388.09 o 0 12 0 49916.14 67266.11 3501.49 o 2 12 0 43.38 401.57 863.20 o 4 12 0 479.56 400.05 891.92 o 6 12 0 33614.07 35216.43 1993.64 o 8 12 0 46.12 51.63 960.80 o 10 12 0 2252.14 3451.47 1675.71 o 12 12 0 10259.39 10779.58 2263.46 o 2 13 0 37.38 -175.57 1002.90 o 4 13 0 589.64 1210.54 1118.56 o 6 13 0 43582.44 46403.87 2488.56 o 8 13 0 898.66 1137.98 1650.70 o 1 1 1 42534.66 52070.59 3458.76 o 2 1 1 4789.15 4601.76 201.30 o 3 1 1 7420.67 7345.75 176.06 o 4 1 1 10301.99 9786.34 343.86 o 5 1 1 36991.45 36522.90 1094.09 o 6 1 1 183734.78 193480.81 4755.79 o 7 1 1 31283.63 28983.09 928.58 o 8 1 1 423.51 1115.81 173.81 o 9 1 1 7547.31 7239.14 277.72 o 10 1 1 1059.90 1352.57 188.60 o 11 1 1 25729.66 24970.84 495.77 o 12 1 1 112217.56 112964.72 2588.18 o 13 1 1 2690.59 2744.69 243.20 o 14 1 1 2770.67 2129.36 357.57 o 15 1 1 2961.30 3405.06 407.15 o 16 1 1 1174.29 1314.86 363.34 o 17 1 1 10297.80 9786.79 574.20 o 18 1 1 21798.10 22968.55 1471.86 o 19 1 1 123.57 405.73 394.46 o 20 1 1 478.52 524.69 430.36 o 21 1 1 292.25 209.22 421.76 o 22 1 1 1415.27 1852.87 576.96 o 23 1 1 2066.35 2597.10 639.43 o 24 1 1 1215.80 2091.88 708.64 o 25 1 1 364.49 808.63 706.18 o 0 2 1 796796.13 903908.06 64008.91 o 1 2 1 92951.20 114311.77 6308.39 o 2 2 1 9625.94 10867.77 612.38 o 3 2 1 32.47 92.44 106.71 o 4 2 1 15661.14 17274.84 365.86 o 5 2 1 35.68 25.57 133.59 o 6 2 1 407309.44 451267.91 4999.89 o 7 2 1 104791.41 106483.14 3126.18 o 8 2 1 10272.13 8626.02 448.87 o 9 2 1 187.84 193.90 192.78 o 10 2 1 44454.24 41975.82 900.40 o 11 2 1 5547.37 5843.74 377.61 o 12 2 1 31645.81 30818.07 688.54 o 13 2 1 13390.89 12607.00 529.71 o 14 2 1 171.32 -115.76 285.13 o 15 2 1 165.09 394.91 338.84 o 16 2 1 20279.45 20338.50 714.41 o 17 2 1 1035.20 1712.39 433.06 o 18 2 1 1836.28 3272.86 589.08 o 19 2 1 7.41 267.40 397.60 o 20 2 1 484.47 295.60 445.77 o 21 2 1 77.84 14.56 484.56 o 22 2 1 1463.63 892.06 544.93 o 23 2 1 132.50 290.98 602.15 o 24 2 1 2039.67 2336.83 739.51 o 25 2 1 444.38 593.31 708.17 o 1 3 1 530.91 672.15 122.76 o 2 3 1 819.68 894.08 138.48 o 3 3 1 44.42 95.66 121.26 o 4 3 1 1695.70 1818.57 178.96 o 5 3 1 4418.82 4742.41 254.67 o 6 3 1 35804.44 43095.49 3558.12 o 7 3 1 4280.46 5018.87 287.99 o 8 3 1 1061.45 1192.55 212.31 o 9 3 1 9217.68 8761.42 389.29 o 10 3 1 1855.07 2289.37 273.72 o 11 3 1 26439.62 26392.94 849.69 o 12 3 1 43889.23 46444.50 1886.55 o 13 3 1 2947.17 2637.63 354.82 o 14 3 1 132.67 158.93 304.96 o 15 3 1 8049.01 7218.55 564.85 o 16 3 1 45.46 -119.90 354.24 o 17 3 1 21419.30 20947.45 767.76 o 18 3 1 17952.71 20767.64 1147.40 o 19 3 1 4.52 -111.38 432.46 o 20 3 1 158.05 215.24 454.85 o 21 3 1 847.38 1370.44 607.05 o 22 3 1 301.85 566.02 583.32 o 23 3 1 5037.22 3884.33 874.57 o 24 3 1 2571.14 2491.39 849.06 o 25 3 1 409.86 535.57 695.59 o 0 4 1 180820.67 250632.27 22537.07 o 1 4 1 21947.08 28030.43 1517.35 o 2 4 1 3234.82 3655.65 241.09 o 3 4 1 116.07 294.21 144.02 o 4 4 1 365.81 534.58 158.32 o 5 4 1 312.49 434.62 165.52 o 6 4 1 56746.97 65997.11 6162.31 o 7 4 1 16520.38 21953.41 2754.43 o 8 4 1 3392.64 4629.41 527.36 o 9 4 1 104.81 243.74 208.45 o 10 4 1 4616.67 6658.67 567.58 o 11 4 1 7309.27 8321.05 449.87 o 12 4 1 22.70 293.27 293.61 o 13 4 1 2.73 96.33 286.59 o 14 4 1 704.98 232.83 347.10 o 15 4 1 216.46 -7.41 366.87 o 16 4 1 3791.50 3946.25 506.82 o 17 4 1 1180.62 984.33 455.29 o 18 4 1 3093.34 3895.86 638.40 o 19 4 1 2607.70 2171.60 601.58 o 20 4 1 0.04 86.57 555.99 o 21 4 1 332.25 299.48 636.55 o 22 4 1 378.71 75.56 602.67 o 23 4 1 434.04 125.42 634.80 o 24 4 1 273.74 639.66 706.85 o 1 5 1 7095.79 8422.33 485.06 o 2 5 1 326.78 426.85 154.16 o 3 5 1 3018.16 3284.43 249.03 o 4 5 1 4467.53 5026.51 294.92 o 5 5 1 29271.64 31517.79 1061.37 o 6 5 1 103574.04 112117.30 2207.32 o 7 5 1 6985.01 7593.82 378.08 o 8 5 1 1823.24 2370.20 279.87 o 9 5 1 2334.44 2464.87 303.82 o 10 5 1 573.35 854.30 268.09 o 11 5 1 9270.56 9579.64 488.04 o 12 5 1 81885.98 82172.00 1890.35 o 13 5 1 12463.13 11462.53 553.24 o 14 5 1 2741.36 2408.95 388.32 o 15 5 1 1048.35 1300.05 386.77 o 16 5 1 2141.76 2362.14 442.86 o 17 5 1 71.29 266.85 411.17 o 18 5 1 11734.80 13304.54 798.82 o 19 5 1 2731.86 3087.06 640.69 o 20 5 1 1558.63 1746.18 608.46 o 21 5 1 669.92 1339.80 637.77 o 22 5 1 5018.79 4484.50 790.38 o 23 5 1 22.59 586.74 672.05 o 24 5 1 48.99 354.33 719.67 o 0 6 1 247843.86 325102.81 27984.52 o 1 6 1 25417.94 28222.53 982.53 o 2 6 1 1156.84 1246.41 209.86 o 3 6 1 634.65 961.80 200.18 o 4 6 1 1784.49 1925.61 249.36 o 5 6 1 16998.26 16846.69 545.27 o 6 6 1 141585.89 153738.31 3716.87 o 7 6 1 19739.69 19420.15 605.77 o 8 6 1 572.82 618.23 262.92 o 9 6 1 1199.08 1120.51 283.57 o 10 6 1 11067.69 10115.93 774.83 o 11 6 1 3514.20 3246.07 515.73 o 12 6 1 17653.57 17754.46 632.56 o 13 6 1 9748.74 7473.35 516.94 o 14 6 1 635.86 1017.62 382.81 o 15 6 1 146.10 219.31 355.53 o 16 6 1 4992.69 5816.55 616.67 o 17 6 1 0.30 94.97 436.38 o 18 6 1 208.16 711.41 552.64 o 19 6 1 2571.14 3062.51 670.15 o 20 6 1 1014.50 1527.95 643.51 o 21 6 1 1724.51 2158.14 681.51 o 22 6 1 307.81 442.37 650.29 o 23 6 1 601.52 665.50 743.87 o 1 7 1 31289.17 35879.49 1400.84 o 2 7 1 3426.76 3726.96 283.07 o 3 7 1 3332.21 3252.61 293.29 o 4 7 1 10048.96 9897.48 486.74 o 5 7 1 24328.69 24680.97 621.53 o 6 7 1 60419.31 70137.54 2855.93 o 7 7 1 7061.32 7059.56 446.08 o 8 7 1 469.42 641.09 293.07 o 9 7 1 2296.54 2560.56 360.34 o 10 7 1 1789.92 1512.24 342.28 o 11 7 1 7020.45 5466.34 605.15 o 12 7 1 59448.08 63085.64 1950.87 o 13 7 1 65.46 133.05 343.29 o 14 7 1 1983.46 1615.40 412.06 o 15 7 1 927.67 981.19 447.79 o 16 7 1 1157.66 1093.72 490.13 o 17 7 1 1081.83 1370.07 580.75 o 18 7 1 14302.71 15335.65 988.84 o 19 7 1 1174.83 1508.42 646.31 o 20 7 1 746.63 1589.20 689.72 o 21 7 1 234.64 489.07 686.12 o 22 7 1 3268.46 4032.17 854.26 o 0 8 1 42930.43 47964.50 6884.22 o 1 8 1 2240.01 2262.07 276.33 o 2 8 1 522.63 308.97 221.77 o 3 8 1 30.23 -22.49 212.59 o 4 8 1 6.76 -142.38 213.80 o 5 8 1 769.49 591.56 293.05 o 6 8 1 19219.30 17467.08 999.63 o 7 8 1 729.80 1174.82 337.24 o 8 8 1 470.65 370.87 319.74 o 9 8 1 197.82 354.41 334.89 o 10 8 1 730.58 746.20 349.05 o 11 8 1 3.16 -22.59 323.00 o 12 8 1 177.26 728.07 377.99 o 13 8 1 12.58 149.46 389.12 o 14 8 1 52.33 -109.54 427.72 o 15 8 1 108.07 213.55 459.00 o 16 8 1 850.31 1396.84 594.52 o 17 8 1 21.98 88.96 544.70 o 18 8 1 1513.97 1666.05 664.76 o 19 8 1 139.44 661.41 661.58 o 20 8 1 1.92 -68.12 671.23 o 21 8 1 2.02 -124.47 713.36 o 1 9 1 2338.33 2748.34 331.68 o 2 9 1 17.75 59.44 252.36 o 3 9 1 1248.83 1193.79 294.73 o 4 9 1 263.62 151.62 262.66 o 5 9 1 5242.50 4962.06 401.17 o 6 9 1 24931.78 25449.28 929.83 o 7 9 1 14.19 -80.86 300.20 o 8 9 1 86.93 139.66 346.22 o 9 9 1 421.63 478.86 361.71 o 10 9 1 49.50 97.36 358.28 o 11 9 1 1722.37 1861.11 447.28 o 12 9 1 24918.10 29462.10 1957.12 o 13 9 1 116.93 407.30 463.50 o 14 9 1 210.81 313.56 493.01 o 15 9 1 148.33 129.58 544.89 o 16 9 1 231.03 162.66 590.81 o 17 9 1 121.26 144.60 616.68 o 18 9 1 4054.38 5206.89 875.68 o 19 9 1 11.32 -117.54 693.04 o 0 10 1 95879.73 120038.34 20302.38 o 1 10 1 10594.24 11555.24 604.44 o 2 10 1 1472.96 1355.50 333.72 o 3 10 1 274.04 453.79 303.95 o 4 10 1 1205.58 1687.79 342.69 o 5 10 1 4626.17 4467.35 414.36 o 6 10 1 57256.01 58010.84 981.54 o 7 10 1 15551.38 15804.14 609.45 o 8 10 1 1748.44 1891.67 412.26 o 9 10 1 374.60 573.23 378.54 o 10 10 1 5440.09 4606.14 543.66 o 11 10 1 1047.89 832.19 483.39 o 12 10 1 10678.82 10280.16 1379.01 o 13 10 1 10587.50 11770.62 1262.28 o 14 10 1 40.14 329.89 711.46 o 15 10 1 98.71 -157.40 693.26 o 16 10 1 1538.12 2183.10 828.31 o 17 10 1 27.35 -136.88 768.93 o 1 11 1 3848.92 4439.21 534.78 o 2 11 1 336.54 178.96 401.87 o 3 11 1 276.04 -34.14 404.09 o 4 11 1 3674.82 3814.30 581.25 o 5 11 1 10904.44 11271.95 710.43 o 6 11 1 48304.67 49947.86 1297.47 o 7 11 1 218.89 437.55 453.04 o 8 11 1 537.47 291.97 463.07 o 9 11 1 488.82 735.47 492.87 o 10 11 1 1787.39 950.41 621.62 o 11 11 1 4889.93 4677.13 801.37 o 12 11 1 47636.48 49251.37 2222.32 o 13 11 1 1683.91 2225.95 1413.10 o 14 11 1 832.67 500.21 1325.56 o 15 11 1 737.64 487.71 1363.08 o 0 12 1 566.56 943.06 884.70 o 1 12 1 3.28 -346.09 581.04 o 2 12 1 153.21 394.61 605.47 o 3 12 1 36.34 64.72 592.77 o 4 12 1 7.96 -318.75 577.83 o 5 12 1 196.36 375.53 631.69 o 6 12 1 1271.53 1022.92 707.90 o 7 12 1 48.65 372.10 673.61 o 8 12 1 12.57 321.05 763.78 o 9 12 1 28.39 212.88 800.58 o 10 12 1 67.89 242.05 819.65 o 11 12 1 360.39 329.03 1007.94 o 12 12 1 1746.28 1468.60 1105.29 o 13 12 1 337.96 162.57 1438.11 o 1 13 1 15.99 -180.79 699.10 o 2 13 1 79.04 -22.70 705.00 o 3 13 1 383.83 388.63 737.93 o 4 13 1 228.22 276.35 731.48 o 5 13 1 55.98 51.49 760.98 o 6 13 1 4.83 426.18 797.01 o 7 13 1 67.49 224.60 923.06 o 8 13 1 33.44 27.27 920.14 o 9 13 1 383.97 1222.52 1197.56 o 0 0 2 215722.19 248942.55 33186.07 o 1 0 2 146343.28 183437.44 6571.24 o 2 0 2 20055.48 22013.08 1409.72 o 3 0 2 1350.37 1482.14 175.67 o 4 0 2 23.74 177.25 116.03 o 5 0 2 11790.92 11407.40 312.59 o 6 0 2 75584.68 79304.63 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