#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/67/2216763.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_2216763_Fobs loop_ _publ_author_name 'Liu, Yang-Feng' 'Lin, Min' 'Huang, Chang-Cang' 'Chen, Jian-Zhong' _publ_section_title ; (E)-4-[4-(Dimethylamino)styryl]-1-isopropylpyridinium diiodidoargentate(I) ; _journal_coeditor_code SJ2367 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2970 _journal_volume 63 _journal_year 2007 _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 92.336 _cell_angle_gamma 90.000 _cell_length_a 8.9356 _cell_length_b 14.2255 _cell_length_c 16.9881 _exptl_crystal_F_000 1192.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file sj2367Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P2(1)-n in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 589.79 _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 0 255.14 52.49 14.84 o 4 0 0 441.86 476.61 19.29 o 6 0 0 9970.54 10117.11 313.80 o 8 0 0 25.91 0.18 29.87 o 10 0 0 112.57 225.27 70.51 o 2 1 0 5614.90 4101.50 50.37 o 3 1 0 745.54 867.44 20.19 o 4 1 0 4439.68 5006.82 71.63 o 5 1 0 1662.83 1512.61 31.28 o 6 1 0 4456.89 4700.42 87.65 o 7 1 0 5791.66 6203.91 114.98 o 8 1 0 145.35 144.49 17.89 o 9 1 0 40.01 29.04 16.65 o 10 1 0 298.98 399.66 25.66 o 11 1 0 16.64 15.70 32.10 o 1 2 0 141.29 529.49 19.90 o 2 2 0 99813.35 96998.26 2395.01 o 3 2 0 73664.03 76600.34 1807.37 o 4 2 0 20142.52 19893.67 315.21 o 5 2 0 1297.44 1423.04 34.28 o 6 2 0 285.38 311.07 15.54 o 7 2 0 313.67 358.48 25.28 o 8 2 0 83.91 62.06 22.05 o 9 2 0 248.06 346.16 41.96 o 10 2 0 8.71 15.20 13.27 o 11 2 0 104.17 33.41 38.87 o 1 3 0 490.37 299.25 13.80 o 2 3 0 33056.29 33741.94 580.44 o 3 3 0 14436.20 14294.50 214.57 o 4 3 0 13999.96 14860.21 242.74 o 5 3 0 176.73 142.74 13.87 o 6 3 0 1193.69 1087.25 49.30 o 7 3 0 200.17 356.93 22.79 o 8 3 0 3.48 23.78 16.37 o 9 3 0 1023.11 1096.84 91.29 o 10 3 0 252.23 167.53 37.02 o 11 3 0 12.12 26.17 32.03 o 0 4 0 6934.28 4867.60 275.78 o 1 4 0 45848.84 42186.30 869.40 o 2 4 0 19156.61 20072.88 355.28 o 3 4 0 1356.79 1247.74 32.45 o 4 4 0 278.05 394.43 19.97 o 5 4 0 1715.78 1694.09 50.98 o 6 4 0 646.20 830.21 26.64 o 7 4 0 543.07 671.31 42.99 o 8 4 0 1600.37 1628.11 85.82 o 9 4 0 93.22 120.34 19.42 o 10 4 0 104.62 63.81 20.44 o 11 4 0 9.37 -8.47 52.83 o 1 5 0 27318.50 28619.19 576.40 o 2 5 0 20426.21 20060.74 347.21 o 3 5 0 327.53 254.47 23.63 o 4 5 0 322.02 457.09 21.36 o 5 5 0 6960.71 7099.78 123.06 o 6 5 0 832.62 905.21 87.12 o 7 5 0 223.36 204.34 21.27 o 8 5 0 573.38 547.83 54.17 o 9 5 0 335.97 238.51 20.45 o 10 5 0 0.63 -1.73 18.56 o 11 5 0 0.19 -11.57 58.55 o 0 6 0 811.06 746.64 56.22 o 1 6 0 8384.28 8689.90 165.56 o 2 6 0 426.81 474.90 20.81 o 3 6 0 3913.28 3206.10 57.97 o 4 6 0 865.06 793.69 25.63 o 5 6 0 10725.18 12073.55 197.44 o 6 6 0 225.89 258.45 42.07 o 7 6 0 147.83 110.91 15.67 o 8 6 0 7.23 8.11 12.82 o 9 6 0 70.22 63.28 24.17 o 10 6 0 18.48 28.67 49.35 o 1 7 0 8526.64 9131.92 258.75 o 2 7 0 3744.91 3718.28 134.23 o 3 7 0 7.94 13.21 10.01 o 4 7 0 339.62 460.08 24.39 o 5 7 0 2169.60 2176.22 161.95 o 6 7 0 3614.76 3524.87 696.72 o 7 7 0 498.04 390.24 52.30 o 8 7 0 202.64 180.95 37.31 o 9 7 0 54.78 81.23 66.97 o 10 7 0 36.11 -15.70 45.24 o 0 8 0 3583.23 4640.79 127.15 o 1 8 0 20000.89 20003.40 384.75 o 2 8 0 5464.51 5366.79 217.26 o 3 8 0 263.76 217.92 36.88 o 4 8 0 488.76 465.61 37.53 o 5 8 0 37.92 24.13 9.37 o 6 8 0 832.35 701.35 125.35 o 7 8 0 1034.71 785.79 180.64 o 8 8 0 335.20 236.80 95.03 o 9 8 0 2.97 -3.76 39.25 o 10 8 0 29.76 42.97 43.49 o 1 9 0 17.02 10.48 15.61 o 2 9 0 415.65 364.48 28.99 o 3 9 0 2303.97 2063.17 206.32 o 4 9 0 4216.33 4420.06 227.02 o 5 9 0 4.74 1.57 10.59 o 6 9 0 0.09 12.33 58.11 o 7 9 0 147.09 37.13 54.87 o 8 9 0 60.75 57.01 56.21 o 9 9 0 171.12 238.65 65.22 o 10 9 0 11.32 52.34 46.95 o 0 10 0 367.63 471.54 40.74 o 1 10 0 267.14 258.03 28.90 o 2 10 0 1120.59 948.43 47.87 o 3 10 0 7917.41 7607.51 407.72 o 4 10 0 1130.64 1212.45 55.44 o 5 10 0 2.28 30.06 15.69 o 6 10 0 9.07 14.80 14.72 o 7 10 0 2.60 -5.87 18.06 o 8 10 0 0.49 -19.50 45.84 o 9 10 0 23.89 29.93 50.80 o 1 11 0 0.26 -0.24 18.62 o 2 11 0 462.24 471.26 56.88 o 3 11 0 204.29 224.18 21.02 o 4 11 0 642.65 547.72 130.22 o 5 11 0 430.88 463.50 61.77 o 6 11 0 69.07 75.02 16.82 o 7 11 0 195.36 248.00 94.13 o 8 11 0 9.39 11.98 55.08 o 9 11 0 21.55 13.38 85.82 o 0 12 0 5049.79 4727.87 163.75 o 1 12 0 142.77 245.86 23.07 o 2 12 0 57.96 67.04 15.83 o 3 12 0 2.01 5.51 12.09 o 4 12 0 19.58 23.41 10.36 o 5 12 0 1.83 -2.35 28.65 o 6 12 0 453.38 579.71 175.03 o 7 12 0 0.71 -21.17 66.16 o 8 12 0 17.50 41.96 66.54 o 1 13 0 697.31 868.39 55.22 o 2 13 0 84.06 68.37 17.46 o 3 13 0 37.65 38.59 16.29 o 4 13 0 4.19 -2.46 9.15 o 5 13 0 27.07 24.16 20.36 o 6 13 0 101.21 68.53 39.85 o 7 13 0 91.38 108.96 61.76 o 8 13 0 3.69 -23.40 56.81 o 0 14 0 17.64 17.98 22.96 o 1 14 0 17.37 29.20 17.04 o 2 14 0 170.20 205.41 41.98 o 3 14 0 150.80 67.95 21.91 o 4 14 0 243.37 142.57 47.53 o 5 14 0 44.90 33.82 31.79 o 6 14 0 47.78 35.14 60.50 o 7 14 0 4.90 22.12 65.28 o 1 15 0 40.24 68.88 28.09 o 2 15 0 195.38 208.12 36.66 o 3 15 0 25.59 35.84 19.00 o 4 15 0 126.28 77.66 33.02 o 5 15 0 7.40 17.53 27.43 o 6 15 0 1.14 -20.78 50.99 o 0 16 0 26.68 45.27 25.22 o 1 16 0 59.84 70.86 20.30 o 2 16 0 70.08 81.95 24.97 o 3 16 0 50.14 69.20 49.11 o 4 16 0 2.33 56.90 53.75 o 5 16 0 0.09 1.32 19.54 o 1 17 0 17.98 23.25 25.50 o 2 17 0 55.15 75.93 30.37 o 3 17 0 4.03 -29.32 30.05 o 4 17 0 8.88 35.71 28.16 o 0 18 0 11.74 10.83 29.96 o 1 18 0 19.28 96.99 43.69 o 2 18 0 1.19 54.13 33.23 o -11 0 1 179.18 245.45 48.59 o -9 0 1 116.91 126.63 35.55 o -7 0 1 470.86 418.89 33.95 o -5 0 1 52264.64 52042.69 1801.90 o -3 0 1 5375.52 3716.89 97.91 o 3 0 1 9772.39 6749.78 110.34 o 5 0 1 13403.89 12952.55 225.73 o 7 0 1 310.57 386.95 30.55 o 9 0 1 218.71 47.35 61.24 o 11 0 1 290.04 210.19 71.07 o -11 1 1 25.39 28.88 19.34 o -10 1 1 0.95 -6.15 14.83 o -9 1 1 158.74 185.85 28.27 o -8 1 1 285.50 271.09 28.73 o -7 1 1 16.42 24.82 19.04 o -6 1 1 3193.24 2849.36 75.75 o -5 1 1 3985.87 3792.23 71.67 o -4 1 1 556.51 712.51 34.29 o -3 1 1 1095.89 699.76 28.42 o -2 1 1 14348.98 15602.69 285.04 o 2 1 1 49243.61 49809.30 808.69 o 3 1 1 101.08 49.16 9.54 o 4 1 1 805.14 1077.90 35.05 o 5 1 1 10916.86 10626.39 144.82 o 6 1 1 2266.71 2231.67 41.45 o 7 1 1 472.37 565.75 27.32 o 8 1 1 772.14 802.83 51.24 o 9 1 1 26.16 6.86 19.30 o 10 1 1 18.79 32.54 45.39 o 11 1 1 8.02 54.95 45.97 o -11 2 1 1.12 -3.45 16.45 o -10 2 1 220.95 146.75 24.45 o -9 2 1 77.47 100.35 20.32 o -8 2 1 2330.45 2648.37 62.99 o -7 2 1 1799.10 1813.70 55.69 o -6 2 1 411.80 447.90 30.45 o -5 2 1 0.08 19.34 11.66 o -4 2 1 10.67 47.55 14.98 o -3 2 1 10002.05 8855.42 158.94 o -2 2 1 6918.87 8903.28 149.35 o -1 2 1 78169.10 71482.29 1769.10 o 0 2 1 1239.33 2594.40 35.23 o 1 2 1 21665.66 20937.94 310.93 o 2 2 1 36402.88 35666.52 586.37 o 3 2 1 5360.06 5470.67 86.69 o 4 2 1 1835.08 1849.89 35.59 o 5 2 1 2060.96 1824.76 37.43 o 6 2 1 1751.69 1926.73 37.76 o 7 2 1 2350.48 2577.36 52.28 o 8 2 1 1552.02 1653.62 43.30 o 9 2 1 1.83 17.36 14.11 o 10 2 1 60.02 74.86 63.36 o 11 2 1 3.88 7.16 27.04 o -11 3 1 35.72 1.55 17.10 o -10 3 1 33.71 20.57 17.52 o -9 3 1 720.74 727.01 40.69 o -8 3 1 345.84 381.78 29.83 o -7 3 1 1216.62 1175.65 62.97 o -6 3 1 222.90 199.49 17.63 o -5 3 1 564.04 627.94 24.01 o -4 3 1 3358.56 3729.46 73.59 o -3 3 1 25971.53 25180.29 551.50 o -2 3 1 7098.95 6298.33 369.11 o -1 3 1 13770.00 15228.45 307.32 o 0 3 1 711.75 583.38 16.94 o 1 3 1 4385.32 3192.45 67.61 o 2 3 1 13022.69 14266.28 236.32 o 3 3 1 2324.41 2156.46 51.76 o 4 3 1 21182.72 22004.66 369.52 o 5 3 1 268.59 322.69 15.68 o 6 3 1 326.80 369.67 19.97 o 7 3 1 319.99 382.06 15.74 o 8 3 1 8.39 19.78 14.65 o 9 3 1 1082.28 1172.83 104.64 o 10 3 1 115.63 45.34 46.77 o 11 3 1 0.18 -2.33 24.04 o -11 4 1 72.14 24.83 45.94 o -10 4 1 30.36 22.14 18.11 o -9 4 1 90.74 82.50 16.85 o -8 4 1 0.00 3.71 11.31 o -7 4 1 437.02 547.69 35.55 o -6 4 1 753.78 805.99 40.72 o -5 4 1 382.69 290.72 60.84 o -4 4 1 8021.86 8007.01 133.94 o -3 4 1 28750.85 28032.54 542.18 o -2 4 1 5608.92 4683.32 143.86 o -1 4 1 1060.01 1029.86 32.18 o 0 4 1 651.70 540.29 25.27 o 1 4 1 2179.04 2494.94 58.69 o 2 4 1 24161.48 22992.26 433.64 o 3 4 1 50150.57 50058.60 1276.35 o 4 4 1 15029.29 15528.73 259.21 o 5 4 1 1407.89 1588.64 69.23 o 6 4 1 42.88 42.64 10.00 o 7 4 1 30.51 10.38 10.45 o 8 4 1 0.04 2.17 16.07 o 9 4 1 429.44 564.61 59.19 o 10 4 1 28.42 42.47 50.87 o 11 4 1 110.42 49.54 28.92 o -11 5 1 17.05 36.42 64.00 o -10 5 1 259.33 329.95 149.89 o -9 5 1 0.72 34.31 12.95 o -8 5 1 61.76 108.21 19.30 o -7 5 1 2598.92 2613.95 83.59 o -6 5 1 3184.71 3426.25 77.93 o -5 5 1 1214.03 1099.88 49.96 o -4 5 1 8523.09 9196.03 148.62 o -3 5 1 5997.35 5971.41 166.80 o -2 5 1 2060.80 1775.72 59.00 o -1 5 1 4859.48 5576.63 108.03 o 0 5 1 2933.03 2997.35 54.00 o 1 5 1 2.77 53.46 16.77 o 2 5 1 106.91 53.76 10.75 o 3 5 1 269.31 295.96 16.94 o 4 5 1 1227.61 1391.39 74.76 o 5 5 1 1410.48 1034.85 90.72 o 6 5 1 744.77 692.50 115.06 o 7 5 1 1847.93 1832.40 60.56 o 8 5 1 12.58 19.77 8.56 o 9 5 1 312.50 289.73 31.91 o 10 5 1 163.00 129.24 38.20 o 11 5 1 55.90 16.01 72.77 o -10 6 1 183.66 158.49 66.91 o -9 6 1 13.13 22.20 11.58 o -8 6 1 2.49 12.21 11.48 o -7 6 1 159.62 112.88 16.81 o -6 6 1 1298.38 1284.68 41.31 o -5 6 1 95.56 56.72 17.80 o -4 6 1 132.12 113.68 17.61 o -3 6 1 294.69 304.55 19.00 o -2 6 1 6746.10 5725.47 163.70 o -1 6 1 26.77 101.58 39.96 o 0 6 1 87059.43 83417.30 2034.11 o 1 6 1 0.60 11.69 12.84 o 2 6 1 33.16 53.92 11.62 o 3 6 1 190.37 197.45 19.40 o 4 6 1 15.41 28.16 10.79 o 5 6 1 19.10 28.15 20.13 o 6 6 1 8246.71 7712.01 582.82 o 7 6 1 9.99 34.79 18.36 o 8 6 1 200.63 123.06 37.47 o 9 6 1 17.96 -8.17 25.54 o 10 6 1 2.42 22.12 42.20 o -10 7 1 30.44 -22.73 41.85 o -9 7 1 31.54 55.77 37.40 o -8 7 1 87.14 67.18 19.75 o -7 7 1 1795.97 1566.31 194.36 o -6 7 1 484.27 593.30 80.52 o -5 7 1 36.24 67.87 37.42 o -4 7 1 2942.50 3240.74 93.40 o -3 7 1 0.93 0.05 5.36 o -2 7 1 1652.12 1488.65 38.09 o -1 7 1 4927.65 4927.02 106.52 o 0 7 1 4251.11 4219.88 91.29 o 1 7 1 7966.35 8239.01 169.46 o 2 7 1 443.00 360.11 26.71 o 3 7 1 489.67 428.61 18.59 o 4 7 1 77.62 81.15 16.72 o 5 7 1 438.57 447.22 33.06 o 6 7 1 2128.19 2385.03 57.24 o 7 7 1 514.07 446.47 49.11 o 8 7 1 194.20 161.11 31.60 o 9 7 1 8.71 23.27 15.71 o 10 7 1 73.44 108.94 43.39 o -10 8 1 0.00 5.63 69.51 o -9 8 1 3.03 56.21 43.74 o -8 8 1 52.71 27.92 16.34 o -7 8 1 558.10 660.91 96.48 o -6 8 1 1226.25 1534.01 72.88 o -5 8 1 657.18 663.12 52.50 o -4 8 1 5745.79 5715.44 156.68 o -3 8 1 4468.06 4101.62 222.71 o -2 8 1 206.44 123.67 33.45 o -1 8 1 156.68 112.06 20.31 o 0 8 1 462.28 568.12 23.83 o 1 8 1 533.50 453.96 21.03 o 2 8 1 7987.01 7086.87 180.58 o 3 8 1 6326.96 6411.51 248.95 o 4 8 1 4368.77 4382.42 116.55 o 5 8 1 188.42 160.67 28.70 o 6 8 1 9.20 30.03 17.95 o 7 8 1 5.65 -6.87 17.48 o 8 8 1 35.00 12.88 32.47 o 9 8 1 130.57 151.74 47.65 o 10 8 1 0.55 -54.88 54.88 o -10 9 1 32.58 0.66 53.30 o -9 9 1 123.89 128.20 79.67 o -8 9 1 24.56 85.08 55.47 o -7 9 1 0.51 -47.63 57.46 o -6 9 1 162.37 315.24 101.13 o -5 9 1 80.82 75.05 34.11 o -4 9 1 3223.54 3460.79 178.18 o -3 9 1 1708.25 1654.80 68.37 o -2 9 1 4715.73 4697.56 156.22 o -1 9 1 1531.56 1601.03 43.63 o 0 9 1 58.43 61.14 14.45 o 1 9 1 59.97 50.38 16.80 o 2 9 1 3747.35 3812.04 114.51 o 3 9 1 513.81 599.96 44.83 o 4 9 1 1404.63 1317.18 33.64 o 5 9 1 21.91 18.82 9.52 o 6 9 1 190.26 182.22 15.88 o 7 9 1 21.89 22.61 16.59 o 8 9 1 147.29 81.46 56.07 o 9 9 1 140.04 64.88 67.06 o 10 9 1 93.02 172.46 128.33 o -9 10 1 50.29 34.78 62.38 o -8 10 1 289.83 127.02 137.23 o -7 10 1 40.57 58.60 70.32 o -6 10 1 70.08 10.65 45.13 o -5 10 1 61.17 65.36 40.81 o -4 10 1 177.17 366.68 218.75 o -3 10 1 725.29 722.51 93.37 o -2 10 1 4723.78 4751.91 186.07 o -1 10 1 2579.29 2247.03 64.49 o 0 10 1 196.09 257.62 34.72 o 1 10 1 1300.13 1249.68 43.94 o 2 10 1 763.05 814.90 39.75 o 3 10 1 1511.87 1615.40 102.09 o 4 10 1 101.91 115.10 17.61 o 5 10 1 8.72 15.80 12.93 o 6 10 1 29.83 23.84 8.31 o 7 10 1 16.50 -8.21 51.35 o 8 10 1 395.65 457.84 167.53 o 9 10 1 50.88 54.45 59.99 o -9 11 1 50.22 32.69 52.17 o -8 11 1 0.33 47.23 71.38 o -7 11 1 52.32 40.99 62.00 o -6 11 1 167.19 70.79 59.86 o -5 11 1 280.87 265.85 64.53 o -4 11 1 2.75 1.27 21.77 o -3 11 1 83.80 65.35 14.19 o -2 11 1 1778.24 1861.04 66.19 o -1 11 1 1320.91 1348.26 47.77 o 0 11 1 301.87 450.59 27.09 o 1 11 1 1208.64 1110.97 45.51 o 2 11 1 567.77 658.55 43.20 o 3 11 1 20.34 21.71 15.77 o 4 11 1 196.44 193.92 18.47 o 5 11 1 822.10 857.36 74.65 o 6 11 1 64.51 48.17 25.90 o 7 11 1 103.84 75.25 80.66 o 8 11 1 42.99 22.73 68.91 o 9 11 1 5.99 4.80 40.08 o -8 12 1 0.06 -59.35 68.80 o -7 12 1 23.93 -8.32 104.72 o -6 12 1 42.06 7.70 28.50 o -5 12 1 932.94 1003.96 52.67 o -4 12 1 120.69 96.43 25.48 o -3 12 1 23.20 23.90 10.73 o -2 12 1 8.34 0.36 12.22 o -1 12 1 234.56 307.29 26.70 o 0 12 1 376.06 434.23 40.05 o 1 12 1 1376.01 1401.35 52.06 o 2 12 1 6.65 25.29 19.49 o 3 12 1 11.18 3.15 16.87 o 4 12 1 213.97 230.65 24.67 o 5 12 1 683.64 674.55 82.15 o 6 12 1 110.11 75.13 30.09 o 7 12 1 7.30 -7.02 50.32 o 8 12 1 2.45 9.97 64.53 o -8 13 1 45.44 49.15 74.47 o -7 13 1 2.23 -41.82 94.00 o -6 13 1 153.37 219.31 41.91 o -5 13 1 30.69 40.33 25.17 o -4 13 1 74.49 34.04 16.31 o -3 13 1 24.08 17.70 9.44 o -2 13 1 18.00 10.38 12.27 o -1 13 1 104.88 60.30 23.43 o 0 13 1 362.04 469.20 39.32 o 1 13 1 425.02 437.39 40.58 o 2 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