#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:33:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181252 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/30/2233049.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_2233049_Fobs loop_ _publ_author_name 'Vallejos, Javier' 'Brito, Iv\'an' 'C\'ardenas, Alejandro' 'Bolte, Michael' 'L\'opez-Rodr\'iguez, Mat\'ias' _publ_section_title ; 4-[3-(Isonicotinoyloxy)propoxycarbonyl]pyridinium diiodidoargentate(I) ; _journal_coeditor_code ZL2424 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1759 _journal_page_last m1760 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.347 _cell_angle_gamma 90.000 _cell_length_a 14.8788 _cell_length_b 5.4712 _cell_length_c 24.5008 _exptl_crystal_F_000 1216.00 _reflns_d_resolution_high 0.7807 _cod_data_source_file zl2424Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ib29 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 510.06 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 65769.21 71777.27 12505.60 o 4 0 0 20736.21 21066.89 1631.62 o 6 0 0 690.28 289.27 30.59 o 8 0 0 9767.13 8002.30 308.22 o 10 0 0 1870.53 1475.18 46.13 o 12 0 0 7714.55 8058.47 102.49 o 14 0 0 6570.39 6412.07 293.28 o 16 0 0 6615.36 7139.61 214.84 o 18 0 0 3154.17 3113.64 53.03 o 1 1 0 19704.26 20569.62 432.47 o 3 1 0 98493.77 107059.49 3624.82 o 5 1 0 119.59 321.85 25.66 o 7 1 0 12435.89 11836.64 578.62 o 9 1 0 17972.42 17799.47 915.31 o 11 1 0 3774.50 3958.60 134.32 o 13 1 0 1669.48 1762.79 76.54 o 15 1 0 1986.41 1912.66 53.00 o 17 1 0 373.15 323.75 26.80 o 0 2 0 15146.19 12683.04 146.85 o 2 2 0 2060.36 1379.67 33.20 o 4 2 0 2397.46 2272.51 38.09 o 6 2 0 64174.08 66992.60 1432.60 o 8 2 0 25071.20 25873.01 467.15 o 10 2 0 27958.57 29203.15 730.88 o 12 2 0 4561.03 4300.35 76.09 o 14 2 0 1.49 45.61 17.97 o 16 2 0 11.08 35.38 16.35 o 18 2 0 5.56 45.23 20.30 o 1 3 0 6985.20 7331.74 52.49 o 3 3 0 3572.27 3458.01 81.78 o 5 3 0 2774.36 3061.72 97.18 o 7 3 0 743.90 780.82 26.57 o 9 3 0 1524.86 1612.29 45.04 o 11 3 0 282.96 315.13 22.32 o 13 3 0 4492.27 4324.41 121.05 o 15 3 0 660.57 596.51 23.53 o 17 3 0 50.30 38.95 18.85 o 0 4 0 8526.83 8557.18 101.89 o 2 4 0 9048.90 9382.85 291.96 o 4 4 0 2785.67 2781.18 54.21 o 6 4 0 125.05 151.06 16.70 o 8 4 0 1062.31 1143.64 31.54 o 10 4 0 63.95 105.96 19.44 o 12 4 0 250.68 227.70 22.55 o 14 4 0 294.78 319.24 22.99 o 1 5 0 229.54 218.34 26.28 o 3 5 0 270.39 242.05 27.55 o 5 5 0 339.55 362.29 22.39 o 7 5 0 208.44 238.10 18.48 o 9 5 0 124.40 89.43 18.74 o 11 5 0 92.85 84.63 19.92 o 13 5 0 7.71 -3.04 18.02 o 0 6 0 31.91 52.28 37.78 o 2 6 0 1.54 25.03 20.07 o 4 6 0 5.69 13.35 20.69 o 6 6 0 33.53 37.95 21.57 o 8 6 0 223.22 230.96 23.04 o -17 1 1 322.05 392.39 19.71 o -15 1 1 3186.00 3260.12 126.19 o -13 1 1 6653.57 6182.62 177.74 o -11 1 1 1244.59 1062.60 61.69 o -9 1 1 946.77 791.89 42.49 o -7 1 1 63811.96 57672.00 2570.55 o -5 1 1 19066.65 14401.34 819.32 o -3 1 1 26743.11 23436.74 508.89 o -1 1 1 4292.99 3600.90 114.17 o 1 1 1 40775.27 39439.07 813.90 o 3 1 1 260156.30 305319.19 2504.00 o 5 1 1 11762.25 10394.26 285.64 o 7 1 1 70.32 56.94 19.80 o 9 1 1 12268.74 11803.59 337.09 o 11 1 1 14942.60 14790.04 570.68 o 13 1 1 1824.21 1820.69 69.87 o 15 1 1 255.80 280.91 18.69 o 17 1 1 944.11 997.49 22.75 o -18 2 1 0.36 0.47 17.42 o -16 2 1 4.67 26.89 17.93 o -14 2 1 37.08 68.97 18.89 o -12 2 1 3.83 38.82 17.45 o -10 2 1 3006.68 3065.84 88.97 o -8 2 1 118.81 168.45 26.27 o -6 2 1 6241.27 6200.67 157.62 o -4 2 1 46.32 87.14 23.56 o -2 2 1 35.35 57.84 27.71 o 0 2 1 116.32 115.27 23.21 o 2 2 1 2534.99 2455.05 52.37 o 4 2 1 64.85 110.36 24.59 o 6 2 1 17663.13 18384.49 126.25 o 8 2 1 1080.94 1077.13 39.91 o 10 2 1 1021.34 1025.37 23.52 o 12 2 1 362.57 369.54 19.63 o 14 2 1 6.09 19.40 17.77 o 16 2 1 20.27 29.15 17.62 o 18 2 1 12.10 19.91 17.75 o -17 3 1 322.38 259.29 20.02 o -15 3 1 624.18 727.40 26.13 o -13 3 1 2272.07 2439.22 58.67 o -11 3 1 1119.40 1261.98 27.57 o -9 3 1 1489.64 1348.34 28.95 o -7 3 1 7157.82 6746.74 248.72 o -5 3 1 12426.99 12032.92 474.42 o -3 3 1 13342.37 12649.00 441.67 o -1 3 1 7739.13 7573.88 164.37 o 1 3 1 13705.42 13000.32 191.15 o 3 3 1 8365.68 7021.26 155.15 o 5 3 1 6265.57 5883.25 74.56 o 7 3 1 732.02 793.84 27.79 o 9 3 1 8174.22 8386.83 248.48 o 11 3 1 2085.13 2206.64 80.53 o 13 3 1 2695.46 2726.87 75.99 o 15 3 1 45.70 32.86 17.77 o 17 3 1 44.96 58.41 22.39 o -14 4 1 147.42 146.82 20.39 o -12 4 1 41.44 69.26 21.30 o -10 4 1 119.16 111.71 22.65 o -8 4 1 325.51 321.67 19.38 o -6 4 1 10.98 49.08 16.78 o -4 4 1 340.91 351.44 21.00 o -2 4 1 158.06 202.23 22.81 o 0 4 1 1722.72 1813.10 35.49 o 2 4 1 167.64 215.50 24.21 o 4 4 1 517.72 544.76 19.62 o 6 4 1 46.21 50.98 15.78 o 8 4 1 58.79 80.89 18.50 o 10 4 1 128.76 108.72 18.78 o 12 4 1 40.96 67.80 19.77 o 14 4 1 2.22 -2.93 18.87 o -13 5 1 6.91 39.91 19.84 o -11 5 1 122.85 91.73 19.48 o -9 5 1 30.51 60.57 17.74 o -7 5 1 316.58 328.49 20.40 o -5 5 1 2276.25 2265.81 35.45 o -3 5 1 6.83 25.25 18.37 o -1 5 1 7.13 32.28 22.42 o 1 5 1 1012.53 1074.30 48.79 o 3 5 1 780.64 773.50 31.85 o 5 5 1 52.89 66.76 21.02 o 7 5 1 659.55 615.59 23.68 o 9 5 1 110.94 126.74 17.85 o 11 5 1 158.02 216.82 20.34 o 13 5 1 8.32 11.57 18.02 o -8 6 1 70.65 93.44 18.16 o -6 6 1 38.38 46.86 19.16 o -4 6 1 24.66 28.54 27.61 o -2 6 1 24.24 36.84 24.17 o 0 6 1 19.80 48.22 23.55 o 2 6 1 158.06 150.86 22.77 o 4 6 1 43.47 55.05 28.01 o 6 6 1 34.31 30.87 21.98 o 8 6 1 38.31 65.62 21.90 o -18 0 2 2517.92 2613.03 141.44 o -16 0 2 2773.37 2755.46 115.49 o -14 0 2 29.72 65.46 28.39 o -12 0 2 4044.35 3494.12 299.45 o -10 0 2 6029.57 5178.42 66.60 o -8 0 2 4013.37 4539.53 63.03 o -6 0 2 65329.98 62990.15 959.78 o -2 0 2 81051.16 99569.43 3027.30 o 2 0 2 7536.94 9457.58 577.29 o 4 0 2 28785.62 22758.52 513.73 o 6 0 2 18939.16 15308.28 487.47 o 8 0 2 1823.58 2497.00 216.91 o 10 0 2 10594.43 10630.35 721.44 o 12 0 2 17240.60 14698.04 541.74 o 14 0 2 15851.12 17437.51 227.86 o 16 0 2 1709.01 1585.23 42.82 o 18 0 2 196.79 159.40 37.12 o -17 1 2 708.76 709.74 23.59 o -15 1 2 1228.43 1447.38 48.97 o -13 1 2 2591.18 2693.01 72.35 o -11 1 2 3417.92 3517.76 122.28 o -9 1 2 4232.34 4565.17 155.87 o -7 1 2 25166.49 24978.30 592.00 o -5 1 2 21995.95 21562.35 852.82 o -3 1 2 4951.90 5840.95 93.10 o -1 1 2 39712.80 43143.92 1579.85 o 3 1 2 29993.97 30090.68 867.59 o 5 1 2 42212.26 41990.11 1719.64 o 7 1 2 6368.20 6269.37 92.26 o 9 1 2 1266.13 1407.28 25.98 o 11 1 2 4558.61 4874.92 293.34 o 13 1 2 766.16 800.17 43.10 o 15 1 2 1209.44 1270.73 54.00 o 17 1 2 995.98 963.76 32.48 o -18 2 2 3.28 17.64 17.88 o -16 2 2 605.21 573.35 20.87 o -14 2 2 5642.40 5895.14 56.19 o -12 2 2 12295.61 12747.74 541.05 o -10 2 2 26756.42 25044.04 207.34 o -8 2 2 12685.73 12588.91 257.11 o -6 2 2 38.50 16.89 22.84 o -4 2 2 7684.02 6165.84 178.46 o -2 2 2 5784.85 4299.79 118.80 o 0 2 2 10.02 42.28 24.28 o 2 2 2 53752.19 57063.38 1359.33 o 4 2 2 73553.60 75323.03 1637.06 o 6 2 2 73751.70 76918.72 935.30 o 8 2 2 22623.78 22937.11 344.24 o 10 2 2 32.47 51.28 16.66 o 12 2 2 392.78 375.69 20.28 o 14 2 2 387.08 431.12 20.13 o 16 2 2 0.93 15.01 18.79 o 18 2 2 985.25 825.54 42.71 o -17 3 2 1006.98 782.11 27.87 o -15 3 2 306.93 299.18 23.09 o -13 3 2 706.53 694.29 34.68 o -11 3 2 1680.35 1737.05 96.11 o -9 3 2 1174.50 1346.41 32.52 o -7 3 2 3196.39 3189.01 80.49 o -5 3 2 5770.94 5646.10 79.75 o -3 3 2 10826.04 11309.11 239.36 o -1 3 2 4671.42 4647.71 151.94 o 1 3 2 7881.54 8633.48 86.03 o 3 3 2 174.05 205.66 20.25 o 5 3 2 4070.97 4484.04 64.31 o 7 3 2 3002.13 2995.04 49.75 o 9 3 2 10254.32 10352.12 230.73 o 11 3 2 1598.32 1698.78 54.15 o 13 3 2 235.83 251.16 24.89 o 15 3 2 682.42 594.24 25.07 o -14 4 2 15.95 14.77 19.28 o -12 4 2 243.59 301.12 19.29 o -10 4 2 19.00 11.55 22.35 o -8 4 2 854.19 911.75 23.60 o -6 4 2 4902.88 5030.08 161.94 o -4 4 2 8332.37 8443.92 164.08 o -2 4 2 14641.77 15319.25 459.92 o 0 4 2 5410.86 5725.17 55.93 o 2 4 2 0.79 19.58 20.65 o 4 4 2 525.22 523.85 20.50 o 6 4 2 115.33 125.05 16.28 o 8 4 2 385.23 391.51 19.24 o 10 4 2 411.79 481.73 19.27 o 12 4 2 2461.45 2494.89 67.77 o 14 4 2 539.24 561.48 27.65 o -13 5 2 56.69 39.56 18.28 o -11 5 2 102.94 103.14 19.53 o -9 5 2 417.47 439.66 21.44 o -7 5 2 441.49 417.75 23.00 o -5 5 2 263.89 249.72 22.09 o -3 5 2 172.33 155.47 22.31 o -1 5 2 372.21 372.58 33.84 o 1 5 2 421.17 422.92 23.99 o 3 5 2 920.04 940.61 28.79 o 5 5 2 548.50 504.82 25.46 o 7 5 2 263.60 259.82 20.90 o 9 5 2 30.97 31.68 21.05 o 11 5 2 0.19 10.97 18.03 o 13 5 2 32.40 26.47 19.10 o -8 6 2 12.27 27.84 18.76 o -6 6 2 11.96 18.29 19.27 o -4 6 2 17.91 37.43 27.34 o -2 6 2 120.65 138.76 24.91 o 0 6 2 8.35 6.79 23.64 o 2 6 2 167.21 155.99 23.30 o 4 6 2 206.69 212.80 25.93 o 6 6 2 332.78 300.93 21.83 o 8 6 2 27.88 23.24 21.71 o -17 1 3 1098.17 1176.60 42.50 o -15 1 3 959.48 995.00 26.98 o -13 1 3 93.51 106.23 17.84 o -11 1 3 8326.93 8024.70 335.42 o -9 1 3 26993.17 24669.77 1006.41 o -7 1 3 34530.01 30551.94 2210.19 o -5 1 3 3330.55 2985.51 35.36 o -3 1 3 54123.06 48882.75 743.24 o -1 1 3 152036.92 193447.78 9002.23 o 1 1 3 59183.07 59675.84 2053.26 o 3 1 3 759.11 726.47 27.62 o 5 1 3 12409.53 10524.03 275.52 o 7 1 3 48097.00 43271.28 1333.37 o 9 1 3 10912.74 9886.47 378.81 o 11 1 3 404.99 369.56 21.12 o 13 1 3 1722.63 1660.87 27.28 o 15 1 3 1961.88 1831.63 36.66 o 17 1 3 1351.32 1440.53 31.76 o -18 2 3 25.03 39.82 20.52 o -16 2 3 164.09 193.09 18.54 o -14 2 3 303.76 328.52 22.87 o -12 2 3 0.77 51.11 19.31 o -10 2 3 349.40 374.64 23.74 o -8 2 3 97.98 131.27 25.05 o -6 2 3 532.07 498.25 22.56 o -4 2 3 1392.22 1313.96 37.05 o -2 2 3 231.95 263.80 30.26 o 0 2 3 288.03 293.65 27.74 o 2 2 3 3714.21 3711.61 75.47 o 4 2 3 1179.47 1225.31 42.85 o 6 2 3 1494.64 1559.78 53.80 o 8 2 3 1627.41 1875.08 126.76 o 10 2 3 205.19 174.43 18.91 o 12 2 3 354.90 333.43 17.97 o 14 2 3 7.61 11.64 16.54 o 16 2 3 91.46 107.03 22.76 o -17 3 3 543.95 583.17 28.01 o -15 3 3 718.13 785.94 36.33 o -13 3 3 32.37 51.68 21.49 o -11 3 3 2141.80 2266.09 54.56 o -9 3 3 6612.45 7017.54 194.40 o -7 3 3 3179.00 3179.46 62.58 o -5 3 3 0.45 24.68 28.82 o -3 3 3 10965.70 9956.71 122.51 o -1 3 3 10829.13 9961.20 138.43 o 1 3 3 11384.79 10430.16 317.62 o 3 3 3 325.01 217.29 25.83 o 5 3 3 7253.22 7701.88 122.51 o 7 3 3 8431.18 8404.34 234.09 o 9 3 3 6312.58 6784.18 172.99 o 11 3 3 797.80 928.23 35.57 o 13 3 3 109.53 101.92 19.30 o 15 3 3 228.65 306.42 26.53 o -14 4 3 30.77 59.29 23.71 o -12 4 3 12.01 23.82 21.35 o -10 4 3 77.29 84.20 19.29 o -8 4 3 4.28 50.88 19.42 o -6 4 3 156.66 167.56 20.45 o -4 4 3 411.42 467.62 23.54 o -2 4 3 233.98 279.35 22.34 o 0 4 3 247.67 324.65 23.98 o 2 4 3 21.63 37.39 20.77 o 4 4 3 0.94 20.08 18.91 o 6 4 3 72.80 106.16 17.75 o 8 4 3 4.89 54.19 20.66 o 10 4 3 316.49 373.74 22.88 o 12 4 3 1142.14 1235.74 26.90 o 14 4 3 365.71 391.39 23.11 o -13 5 3 26.73 13.68 20.28 o -11 5 3 59.84 79.37 17.86 o -9 5 3 807.38 862.04 51.51 o -7 5 3 34.57 62.62 16.52 o -5 5 3 72.79 88.41 17.81 o -3 5 3 382.03 403.56 21.53 o -1 5 3 1036.54 1085.74 32.22 o 1 5 3 1411.67 1439.29 46.38 o 3 5 3 851.71 807.94 29.31 o 5 5 3 67.62 116.08 19.98 o 7 5 3 178.45 223.83 20.56 o 9 5 3 105.46 135.75 21.61 o 11 5 3 37.71 44.21 22.89 o -8 6 3 4.75 37.49 20.17 o -6 6 3 1.01 10.34 17.66 o -4 6 3 15.51 15.07 21.83 o -2 6 3 2.68 17.81 23.24 o 0 6 3 49.52 73.20 22.71 o 2 6 3 137.32 159.39 23.62 o 4 6 3 207.80 215.44 24.06 o 6 6 3 83.25 77.19 23.62 o 8 6 3 13.25 20.47 21.54 o -18 0 4 294.63 229.80 24.77 o -16 0 4 343.88 368.02 26.82 o -14 0 4 517.27 498.71 25.31 o -12 0 4 1227.26 1301.84 66.07 o -10 0 4 27233.36 26378.98 869.21 o -8 0 4 67658.66 58151.22 7646.94 o -4 0 4 87922.80 83172.55 8177.93 o -2 0 4 41568.46 42181.66 1248.30 o 2 0 4 20445.21 13781.72 352.76 o 4 0 4 11563.94 7843.28 725.86 o 6 0 4 33980.88 31296.56 4347.01 o 8 0 4 43502.58 44767.56 2178.62 o 10 0 4 53764.59 60103.02 381.69 o 12 0 4 12921.05 11459.32 682.49 o 14 0 4 1600.84 1684.72 204.92 o 16 0 4 20.48 13.58 31.65 o 18 0 4 5.72 27.58 25.78 o -17 1 4 726.11 699.94 27.73 o -15 1 4 1921.45 1832.87 106.23 o -13 1 4 4719.61 4662.49 161.97 o -11 1 4 7066.93 7095.34 131.26 o -9 1 4 11148.09 11412.43 209.85 o -7 1 4 5792.17 5962.70 246.51 o -5 1 4 6291.98 6563.55 230.48 o -3 1 4 32965.35 32029.65 801.55 o -1 1 4 60947.38 67898.38 840.96 o 1 1 4 36108.43 38810.43 1788.87 o 3 1 4 22952.92 22659.10 678.28 o 5 1 4 4305.51 4304.66 161.61 o 7 1 4 6699.97 6964.18 231.15 o 9 1 4 5984.64 6137.40 160.12 o 11 1 4 2704.03 3104.74 69.30 o 13 1 4 3707.01 3722.46 78.46 o 15 1 4 1780.13 1579.01 36.22 o 17 1 4 742.46 674.99 22.17 o -18 2 4 792.34 613.38 24.44 o -16 2 4 4245.08 4026.53 76.57 o -14 2 4 7752.46 7931.45 222.98 o -12 2 4 9436.42 9430.51 333.27 o -10 2 4 728.46 827.48 35.87 o -8 2 4 2647.15 2201.17 45.71 o -6 2 4 8767.52 6880.21 168.14 o -4 2 4 173.07 133.22 28.47 o -2 2 4 11706.18 11512.59 490.36 o 0 2 4 132758.20 146460.06 7898.87 o 2 2 4 102882.14 112742.03 1272.58 o 4 2 4 50426.37 49390.70 1291.49 o 6 2 4 2362.37 2345.55 70.38 o 8 2 4 911.55 704.93 36.61 o 10 2 4 2427.39 2248.67 33.27 o 12 2 4 3.55 29.49 16.42 o 14 2 4 1184.96 1160.45 34.32 o 16 2 4 1595.17 1649.10 29.44 o -17 3 4 187.07 178.03 21.92 o -15 3 4 529.75 460.87 25.87 o -13 3 4 569.96 541.92 26.40 o -11 3 4 742.20 772.75 31.11 o -9 3 4 2344.02 2558.76 32.11 o -7 3 4 5593.25 6018.08 176.75 o -5 3 4 2721.55 2766.41 76.66 o -3 3 4 2905.96 2984.26 117.83 o -1 3 4 456.26 452.71 23.92 o 1 3 4 2881.03 2818.57 71.59 o 3 3 4 7364.95 7376.13 184.69 o 5 3 4 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