#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:22:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181034 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/14/2211408.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_2211408_Fobs loop_ _publ_author_name 'Zhang, Xiu-Ling' 'Qiu, Yue' 'Ng, Seik Weng' _publ_section_title ; catena-Poly[silver(I)-\m~3~-5-phenyl-1,2,3,4-tetrazolato-\k^3^N^1^:N^2^:N^3^] ; _journal_coeditor_code GK2043 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3539 _journal_page_last m3540 _journal_volume 62 _journal_year 2006 _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 110.388 _cell_angle_gamma 90.000 _cell_length_a 10.4330 _cell_length_b 6.2748 _cell_length_c 11.8940 _exptl_crystal_F_000 488.00 _reflns_d_resolution_high 0.7990 _cod_data_source_file gk2043Isup2.hkl _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 300.93 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, 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 8404.41 7133.50 475.72 o 3 0 0 10285.91 8813.96 341.81 o 4 0 0 8.07 11.58 5.81 o 5 0 0 96.98 100.10 8.79 o 6 0 0 1135.00 1040.01 37.00 o 7 0 0 695.22 707.37 30.68 o 8 0 0 983.27 869.03 36.45 o 9 0 0 2437.96 2264.95 73.29 o 10 0 0 682.64 630.92 35.24 o 11 0 0 133.69 172.93 27.02 o 1 1 0 2243.25 2333.51 135.89 o 2 1 0 742.50 760.01 16.80 o 3 1 0 4798.51 4518.56 76.36 o 4 1 0 6303.48 5863.04 89.90 o 5 1 0 5149.46 4622.95 72.28 o 6 1 0 3452.10 3185.23 57.63 o 7 1 0 827.99 755.37 22.72 o 8 1 0 738.73 673.78 23.93 o 9 1 0 180.14 165.99 17.85 o 10 1 0 68.98 77.61 22.29 o 11 1 0 38.46 24.89 25.56 o 12 1 0 15.28 18.97 30.01 o 0 2 0 1535.52 1631.09 62.66 o 1 2 0 1377.10 1455.77 37.05 o 2 2 0 2485.26 2700.22 53.33 o 3 2 0 357.23 346.92 12.36 o 4 2 0 1.67 11.69 5.98 o 5 2 0 2.55 1.49 5.17 o 6 2 0 70.23 67.91 7.37 o 7 2 0 42.17 27.60 20.18 o 8 2 0 401.10 385.44 28.62 o 9 2 0 138.91 157.14 23.61 o 10 2 0 1.91 47.32 23.39 o 11 2 0 124.82 133.31 29.48 o 1 3 0 577.50 627.51 25.90 o 2 3 0 1807.27 1947.53 41.86 o 3 3 0 1782.53 1872.53 46.56 o 4 3 0 1033.31 1050.64 27.59 o 5 3 0 376.28 369.37 23.15 o 6 3 0 743.51 738.85 31.73 o 7 3 0 40.36 39.57 27.89 o 8 3 0 4.01 19.86 19.07 o 9 3 0 565.10 524.33 36.09 o 10 3 0 19.76 35.11 41.38 o 11 3 0 22.57 9.80 29.09 o 0 4 0 5665.64 6545.01 143.70 o 1 4 0 8344.19 9334.36 175.26 o 2 4 0 8313.49 9112.56 172.25 o 3 4 0 4256.17 4751.87 94.87 o 4 4 0 1263.59 1336.07 35.06 o 5 4 0 116.60 119.20 13.81 o 6 4 0 292.81 321.90 19.60 o 7 4 0 1426.84 1501.99 59.91 o 8 4 0 565.10 547.77 38.10 o 9 4 0 526.47 580.10 40.44 o 10 4 0 543.54 566.62 42.24 o 1 5 0 515.99 616.58 25.66 o 2 5 0 2420.91 2494.20 55.04 o 3 5 0 2463.70 2662.04 59.30 o 4 5 0 2064.80 2318.69 54.49 o 5 5 0 2017.30 2297.75 55.24 o 6 5 0 2270.78 2481.76 59.80 o 7 5 0 2013.10 2130.87 78.67 o 8 5 0 876.03 828.35 64.76 o 9 5 0 89.42 101.05 39.60 o 0 6 0 1999.15 1920.70 93.29 o 1 6 0 3120.97 2933.53 91.33 o 2 6 0 2709.75 2540.99 82.14 o 3 6 0 820.60 741.59 30.48 o 4 6 0 121.31 105.65 23.71 o 5 6 0 25.71 22.68 16.61 o 6 6 0 246.88 312.65 27.86 o 7 6 0 468.58 521.17 43.93 o 1 7 0 1.56 20.41 19.47 o 2 7 0 132.95 102.41 30.58 o 3 7 0 45.33 10.91 22.45 o 4 7 0 0.05 -8.23 37.70 o 5 7 0 1.89 34.26 28.24 o -12 1 1 65.08 34.67 28.87 o -11 1 1 5.03 -6.72 23.79 o -10 1 1 30.00 66.66 21.62 o -9 1 1 396.23 369.39 22.85 o -8 1 1 996.08 922.51 27.01 o -7 1 1 1829.74 1708.83 39.63 o -6 1 1 1234.92 1122.47 22.41 o -5 1 1 2405.10 2388.06 39.83 o -4 1 1 1885.99 1817.99 30.61 o -3 1 1 2443.54 2587.70 59.26 o -2 1 1 710.05 754.16 22.64 o -1 1 1 713.22 759.68 19.53 o 0 1 1 714.23 785.91 22.57 o 1 1 1 5443.08 5303.99 209.57 o 2 1 1 6501.97 6170.42 102.73 o 3 1 1 5307.23 4777.12 81.23 o 4 1 1 5097.79 4261.51 82.00 o 5 1 1 3146.16 2859.83 64.61 o 6 1 1 713.46 600.17 18.98 o 7 1 1 71.85 64.35 9.85 o 8 1 1 37.39 25.02 11.10 o 9 1 1 1.70 1.23 16.38 o 10 1 1 91.50 99.23 24.62 o 11 1 1 101.53 128.15 28.56 o -12 2 1 82.70 91.08 31.21 o -11 2 1 366.47 394.42 46.76 o -10 2 1 839.51 853.04 63.93 o -9 2 1 274.95 269.45 27.86 o -8 2 1 70.65 101.25 20.36 o -7 2 1 119.61 124.02 19.15 o -6 2 1 1257.08 1156.64 25.76 o -5 2 1 2813.91 2721.90 49.77 o -4 2 1 10185.68 10880.49 202.53 o -3 2 1 13071.71 13793.06 254.33 o -2 2 1 18705.78 20269.33 406.29 o -1 2 1 23883.50 27636.05 502.29 o 0 2 1 11885.96 13662.22 271.56 o 1 2 1 10522.06 11703.31 304.63 o 2 2 1 3691.91 3831.05 71.01 o 3 2 1 64.14 70.09 5.41 o 4 2 1 249.56 232.23 11.37 o 5 2 1 1657.78 1513.88 46.78 o 6 2 1 3889.35 3797.57 89.34 o 7 2 1 4330.08 4135.82 97.92 o 8 2 1 2178.14 2115.50 71.28 o 9 2 1 781.15 726.31 38.32 o 10 2 1 593.01 567.60 54.87 o 11 2 1 158.89 164.01 31.54 o -11 3 1 16.12 -7.19 27.94 o -10 3 1 300.19 330.62 49.17 o -9 3 1 424.83 457.21 34.91 o -8 3 1 707.81 762.95 40.75 o -7 3 1 1580.44 1810.55 65.48 o -6 3 1 2434.42 2721.83 80.17 o -5 3 1 4053.67 4469.11 89.87 o -4 3 1 2434.17 2683.19 56.79 o -3 3 1 2308.26 2640.31 69.39 o -2 3 1 751.33 929.67 23.65 o -1 3 1 6129.37 7474.89 128.63 o 0 3 1 8752.83 9957.30 267.60 o 1 3 1 8326.92 9099.17 169.82 o 2 3 1 12260.93 13291.12 349.33 o 3 3 1 6800.70 7384.16 140.23 o 4 3 1 4179.58 4310.82 85.68 o 5 3 1 2168.78 2237.00 70.67 o 6 3 1 872.61 897.16 39.72 o 7 3 1 442.40 445.42 30.36 o 8 3 1 1.11 24.41 19.22 o 9 3 1 18.45 11.07 22.01 o 10 3 1 0.25 5.97 25.76 o -10 4 1 1.10 -7.33 27.76 o -9 4 1 19.24 -10.12 24.61 o -8 4 1 89.16 50.04 23.63 o -7 4 1 3.15 -8.26 19.72 o -6 4 1 39.46 36.84 13.17 o -5 4 1 666.75 701.86 25.38 o -4 4 1 1567.92 1679.50 41.64 o -3 4 1 634.22 637.98 21.68 o -2 4 1 2060.92 2120.22 51.69 o -1 4 1 2603.72 2763.00 50.41 o 0 4 1 1113.00 1081.07 26.64 o 1 4 1 1867.49 1962.58 43.14 o 2 4 1 518.31 559.62 19.59 o 3 4 1 13.30 22.53 9.68 o 4 4 1 280.09 284.53 17.02 o 5 4 1 907.91 929.79 28.99 o 6 4 1 76.25 83.73 32.04 o 7 4 1 68.64 122.35 23.36 o 8 4 1 521.81 517.05 36.85 o 9 4 1 354.76 381.80 36.27 o 10 4 1 165.61 179.60 34.77 o -9 5 1 6.70 -27.97 27.97 o -8 5 1 22.98 -16.76 25.35 o -7 5 1 22.00 6.49 19.03 o -6 5 1 0.11 -15.48 15.48 o -5 5 1 0.30 6.77 14.18 o -4 5 1 3.78 8.34 13.97 o -3 5 1 8.38 12.02 10.79 o -2 5 1 32.45 32.95 10.16 o -1 5 1 5.38 17.31 16.15 o 0 5 1 0.65 9.51 11.47 o 1 5 1 46.86 59.02 14.10 o 2 5 1 147.57 159.80 19.73 o 3 5 1 56.53 48.93 12.14 o 4 5 1 46.72 50.63 13.49 o 5 5 1 177.45 161.76 17.12 o 6 5 1 38.83 34.60 22.70 o 7 5 1 41.78 4.52 24.26 o 8 5 1 105.21 104.30 28.89 o 9 5 1 34.94 9.68 29.67 o -8 6 1 187.78 183.86 36.35 o -7 6 1 0.21 -17.69 28.64 o -6 6 1 41.19 30.92 18.54 o -5 6 1 407.48 414.54 31.66 o -4 6 1 2165.95 2124.07 53.29 o -3 6 1 3400.67 3436.40 85.34 o -2 6 1 4408.68 4214.25 124.34 o -1 6 1 4573.23 4364.34 127.59 o 0 6 1 3038.49 2909.73 202.43 o 1 6 1 1500.64 1490.34 55.22 o 2 6 1 68.21 70.29 18.86 o 3 6 1 70.94 73.97 28.21 o 4 6 1 207.25 232.14 19.96 o 5 6 1 1166.07 1163.45 38.28 o 6 6 1 515.15 518.07 44.43 o 7 6 1 100.71 99.52 60.85 o -5 7 1 555.86 505.28 62.63 o -4 7 1 327.58 309.89 32.73 o -3 7 1 157.88 164.79 26.68 o -2 7 1 1.35 -27.14 27.14 o -1 7 1 466.05 418.20 31.43 o 0 7 1 902.22 830.27 42.12 o 1 7 1 1372.44 1343.89 55.00 o 2 7 1 2434.14 2231.37 78.11 o 3 7 1 2210.42 2082.48 75.53 o 4 7 1 2315.79 2064.46 96.69 o 5 7 1 1501.82 1314.54 78.49 o -11 0 2 41.93 56.97 33.31 o -10 0 2 4.81 15.02 19.89 o -9 0 2 23.24 26.86 17.67 o -8 0 2 127.10 154.31 19.12 o -7 0 2 568.52 576.87 29.30 o -6 0 2 4614.93 4600.46 167.15 o -5 0 2 9906.44 9422.20 203.58 o -4 0 2 28968.50 26820.97 566.90 o -3 0 2 90561.42 75082.97 3397.48 o -2 0 2 14815.31 14235.42 387.56 o -1 0 2 1774.70 1805.89 69.39 o 0 0 2 2548.43 2493.39 93.92 o 1 0 2 3733.46 3361.66 90.75 o 2 0 2 3371.35 3094.32 121.85 o 3 0 2 8849.80 7937.09 303.59 o 4 0 2 6609.10 5595.30 217.59 o 5 0 2 6842.18 5914.80 231.91 o 6 0 2 9736.55 8478.27 228.98 o 7 0 2 2207.69 1917.41 67.53 o 8 0 2 502.94 452.05 43.99 o 9 0 2 499.04 486.59 31.57 o 10 0 2 91.08 81.72 23.90 o 11 0 2 24.91 13.99 27.99 o -12 1 2 29.49 45.37 28.00 o -11 1 2 166.75 201.81 28.47 o -10 1 2 240.37 318.12 28.90 o -9 1 2 684.08 717.02 29.73 o -8 1 2 789.35 798.40 25.93 o -7 1 2 792.78 747.25 18.78 o -6 1 2 532.65 550.25 15.06 o -5 1 2 1047.66 1039.01 20.60 o -4 1 2 68.26 54.50 7.60 o -3 1 2 38.55 32.76 4.62 o -2 1 2 4535.90 4756.75 153.42 o -1 1 2 1100.89 1152.87 32.81 o 0 1 2 10609.10 10418.42 259.42 o 1 1 2 14694.09 13314.87 534.33 o 2 1 2 14602.79 13191.31 244.80 o 3 1 2 6514.33 5882.49 133.00 o 4 1 2 702.95 593.93 23.99 o 5 1 2 1364.39 1283.06 34.80 o 6 1 2 331.43 330.00 20.64 o 7 1 2 5.53 13.63 9.84 o 8 1 2 27.30 29.20 11.86 o 9 1 2 284.73 314.61 19.53 o 10 1 2 421.89 447.85 36.95 o 11 1 2 280.95 311.43 36.00 o -12 2 2 16.97 1.41 29.52 o -11 2 2 109.90 130.23 30.74 o -10 2 2 7.03 -0.98 22.41 o -9 2 2 0.02 -19.37 19.37 o -8 2 2 18.81 -17.22 17.22 o -7 2 2 7.86 13.14 18.81 o -6 2 2 928.59 1003.20 27.49 o -5 2 2 2775.48 2892.25 52.74 o -4 2 2 77.19 62.44 13.43 o -3 2 2 992.30 964.08 33.11 o -2 2 2 1372.01 1427.97 37.78 o -1 2 2 100.11 101.28 8.70 o 0 2 2 0.86 -4.16 4.16 o 1 2 2 62.06 63.66 5.45 o 2 2 2 14.72 1.15 4.01 o 3 2 2 621.19 589.29 18.52 o 4 2 2 231.67 207.55 16.55 o 5 2 2 1037.76 1030.93 29.65 o 6 2 2 679.22 654.11 27.75 o 7 2 2 89.17 102.53 14.02 o 8 2 2 104.00 108.27 20.01 o 9 2 2 8.56 5.91 21.36 o 10 2 2 22.92 34.29 25.89 o 11 2 2 15.99 -3.15 29.19 o -11 3 2 0.86 25.09 28.43 o -10 3 2 2.80 65.14 43.68 o -9 3 2 74.16 88.92 43.48 o -8 3 2 161.30 171.46 24.69 o -7 3 2 342.63 317.16 19.05 o -6 3 2 191.29 182.66 14.51 o -5 3 2 294.41 286.95 15.56 o -4 3 2 1.27 3.26 7.58 o -3 3 2 701.10 802.58 22.54 o -2 3 2 1672.16 1815.99 39.44 o -1 3 2 2894.62 3125.87 128.20 o 0 3 2 2483.21 2700.29 54.04 o 1 3 2 1707.92 1725.67 37.21 o 2 3 2 769.16 755.42 20.56 o 3 3 2 1344.97 1346.78 27.88 o 4 3 2 69.67 66.66 8.00 o 5 3 2 2.73 9.14 10.28 o 6 3 2 789.42 721.54 34.76 o 7 3 2 16.02 -4.49 17.82 o 8 3 2 166.21 152.06 24.28 o 9 3 2 0.39 3.51 26.35 o 10 3 2 25.24 -14.69 25.95 o -10 4 2 115.64 112.97 50.76 o -9 4 2 0.79 4.54 24.71 o -8 4 2 409.47 400.47 35.38 o -7 4 2 1364.46 1353.72 38.88 o -6 4 2 2547.79 2827.58 63.72 o -5 4 2 4814.49 5408.86 109.09 o -4 4 2 4210.91 4662.20 94.30 o -3 4 2 3726.24 4031.72 96.47 o -2 4 2 6342.36 7135.00 136.83 o -1 4 2 4634.44 5144.90 162.95 o 0 4 2 2323.99 2552.05 62.72 o 1 4 2 49.77 67.95 9.26 o 2 4 2 813.65 871.05 25.11 o 3 4 2 2170.68 2294.03 50.95 o 4 4 2 5801.90 5888.45 116.13 o 5 4 2 2748.98 2925.35 107.93 o 6 4 2 1985.95 1953.25 69.11 o 7 4 2 2510.12 2310.89 145.39 o 8 4 2 598.37 551.81 37.02 o 9 4 2 287.03 280.18 32.83 o -9 5 2 498.59 589.81 46.01 o -8 5 2 537.36 666.41 46.24 o -7 5 2 218.67 290.42 23.60 o -6 5 2 548.84 640.26 28.36 o -5 5 2 489.48 537.23 24.78 o -4 5 2 142.01 166.33 25.01 o -3 5 2 822.79 848.22 27.39 o -2 5 2 2326.65 2539.93 56.34 o -1 5 2 3894.20 4324.63 123.52 o 0 5 2 4150.77 4598.43 130.11 o 1 5 2 4986.32 5204.83 117.81 o 2 5 2 2971.26 3050.48 65.74 o 3 5 2 4798.17 4884.53 99.60 o 4 5 2 4748.68 4679.52 97.11 o 5 5 2 475.60 442.81 26.68 o 6 5 2 0.05 -1.62 23.15 o 7 5 2 166.58 166.07 28.55 o 8 5 2 243.21 222.32 33.15 o -8 6 2 26.61 9.94 34.05 o -7 6 2 282.11 273.83 27.10 o -6 6 2 601.61 641.38 32.67 o -5 6 2 1753.36 1782.23 51.69 o -4 6 2 1953.96 1902.91 53.18 o -3 6 2 1345.22 1342.80 56.27 o -2 6 2 2335.42 2155.23 77.78 o -1 6 2 1726.38 1583.75 76.16 o 0 6 2 342.75 323.68 26.51 o 1 6 2 77.37 61.57 18.15 o 2 6 2 693.85 616.37 34.33 o 3 6 2 862.15 782.71 56.22 o 4 6 2 1600.06 1506.28 47.61 o 5 6 2 875.42 844.00 45.71 o 6 6 2 321.29 318.87 35.87 o 7 6 2 403.71 462.28 41.65 o -5 7 2 92.96 113.23 29.39 o -4 7 2 8.08 -4.95 24.45 o -3 7 2 0.37 12.35 22.03 o -2 7 2 5.99 -6.00 20.12 o -1 7 2 79.29 74.98 21.98 o 0 7 2 27.80 41.34 20.97 o 1 7 2 1.86 17.31 21.53 o 2 7 2 7.28 22.16 22.78 o 3 7 2 6.28 42.58 25.63 o 4 7 2 15.36 26.97 27.30 o -12 1 3 97.36 101.00 29.15 o -11 1 3 174.03 202.20 28.68 o -10 1 3 263.38 315.17 52.97 o -9 1 3 145.23 138.37 23.16 o -8 1 3 378.67 375.43 15.90 o -7 1 3 9.66 -7.80 7.80 o -6 1 3 2513.68 2745.68 46.69 o -5 1 3 325.98 318.11 13.28 o -4 1 3 52.33 36.30 6.12 o -3 1 3 4817.59 4800.92 120.85 o -2 1 3 3033.06 2998.74 142.54 o -1 1 3 6669.82 6828.78 254.03 o 0 1 3 8509.99 7953.79 169.18 o 1 1 3 4103.83 3782.40 111.63 o 2 1 3 4094.51 3872.59 150.71 o 3 1 3 306.08 244.27 19.94 o 4 1 3 2.27 3.45 9.10 o 5 1 3 0.34 13.50 10.93 o 6 1 3 546.20 475.37 21.00 o 7 1 3 606.92 588.06 25.11 o 8 1 3 415.13 372.71 20.99 o 9 1 3 355.90 353.13 21.58 o 10 1 3 27.72 27.22 36.36 o -12 2 3 3.47 -8.64 28.93 o -11 2 3 5.94 -5.06 25.27 o -10 2 3 203.58 168.62 40.08 o -9 2 3 699.51 754.02 40.92 o -8 2 3 767.18 729.39 26.81 o -7 2 3 3838.28 4046.19 92.65 o -6 2 3 5630.77 5871.91 138.29 o -5 2 3 4902.11 5225.29 164.43 o -4 2 3 8792.64 9553.19 232.75 o -3 2 3 4321.20 4657.40 188.55 o -2 2 3 2428.44 2597.20 72.37 o -1 2 3 402.43 468.92 20.10 o 0 2 3 2284.52 2377.79 54.33 o 1 2 3 3080.06 2686.97 84.08 o 2 2 3 7985.76 7490.92 145.21 o 3 2 3 17922.12 17810.29 400.53 o 4 2 3 11493.13 11343.87 188.94 o 5 2 3 6451.65 6116.72 142.03 o 6 2 3 3166.62 3041.00 74.56 o 7 2 3 1145.90 1027.38 34.59 o 8 2 3 284.37 251.05 28.09 o 9 2 3 8.84 24.07 22.29 o 10 2 3 56.29 90.07 28.71 o -11 3 3 84.78 88.82 30.80 o -10 3 3 275.91 352.47 61.00 o -9 3 3 295.86 312.71 31.11 o -8 3 3 332.91 355.46 22.28 o -7 3 3 348.17 386.50 21.20 o -6 3 3 46.32 81.08 12.68 o -5 3 3 401.60 416.88 18.33 o -4 3 3 5712.45 6363.01 144.88 o -3 3 3 9060.36 9979.80 201.20 o -2 3 3 9882.95 10643.98 521.42 o -1 3 3 11283.15 12278.64 267.01 o 0 3 3 7114.27 7475.97 160.30 o 1 3 3 4345.36 4420.71 85.55 o 2 3 3 1987.71 1933.43 36.84 o 3 3 3 381.47 379.29 13.27 o 4 3 3 17.89 14.90 7.64 o 5 3 3 237.50 235.69 21.59 o 6 3 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