#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/22/2012284.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_2012284_Fobs loop_ _publ_author_name 'Sailaja, Sunkari' 'Swarnabala, G.' 'Rajasekharan, M. V.' _publ_section_title ; Complexes of Ag^I^ with cationic ligands: bis[(pyridylmethyl)ammonio]silver(I) salts ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1162 _journal_page_last 1165 _journal_volume 57 _journal_year 2001 _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 93.660 _cell_angle_gamma 90.000 _cell_length_a 8.8535 _cell_length_b 19.7520 _cell_length_c 10.6620 _exptl_crystal_F_000 1032.00 _reflns_d_resolution_high 0.8421 _[local]_cod_data_source_file vj1143Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AG PMA P21/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 501.78 _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 1 0 0 9637.66 10706.54 137.67 o 2 0 0 191.05 187.27 6.25 o 3 0 0 5253.98 5588.07 45.48 o 4 0 0 4571.63 4217.97 46.89 o 5 0 0 6745.26 7354.46 68.46 o 6 0 0 10535.50 11099.47 92.12 o 7 0 0 78.50 68.35 8.81 o 8 0 0 685.71 627.54 20.01 o 9 0 0 900.15 917.88 32.26 o 10 0 0 252.78 222.61 15.90 o 1 1 0 822.98 822.61 9.83 o 2 1 0 916.86 846.78 14.38 o 3 1 0 2926.36 3131.03 34.03 o 4 1 0 6090.49 6308.95 57.37 o 5 1 0 50.60 80.81 7.19 o 6 1 0 143.00 146.13 10.58 o 7 1 0 1.33 8.89 10.33 o 8 1 0 5.96 -7.30 9.54 o 9 1 0 43.88 43.75 19.11 o 10 1 0 71.98 98.80 12.46 o 0 2 0 10012.64 9689.57 112.24 o 1 2 0 5211.40 5605.12 28.47 o 2 2 0 2961.58 2963.19 26.91 o 3 2 0 27483.64 28300.75 390.08 o 4 2 0 2194.28 2203.98 33.92 o 5 2 0 219.96 241.14 9.43 o 6 2 0 5787.22 5852.54 69.79 o 7 2 0 465.18 493.69 16.04 o 8 2 0 88.16 110.87 10.80 o 9 2 0 1306.86 1306.87 38.47 o 10 2 0 57.06 49.20 18.68 o 1 3 0 2842.00 3225.32 23.73 o 2 3 0 2947.24 3402.58 31.03 o 3 3 0 173.43 181.10 6.14 o 4 3 0 2.17 20.12 7.15 o 5 3 0 4774.80 4778.60 55.20 o 6 3 0 106.34 123.22 9.72 o 7 3 0 285.10 267.18 13.04 o 8 3 0 593.07 619.01 18.93 o 9 3 0 15.27 24.78 15.53 o 10 3 0 1.11 4.30 11.81 o 0 4 0 16014.58 16033.27 206.96 o 1 4 0 1466.05 1775.60 19.22 o 2 4 0 2.93 6.68 4.91 o 3 4 0 4794.99 4950.92 45.48 o 4 4 0 2268.90 2234.43 34.14 o 5 4 0 1599.83 1490.18 32.30 o 6 4 0 3903.49 4185.93 59.03 o 7 4 0 690.97 671.14 20.66 o 8 4 0 406.51 396.77 15.90 o 9 4 0 294.92 299.15 15.79 o 10 4 0 160.38 119.86 15.39 o 1 5 0 345.17 369.96 10.22 o 2 5 0 21386.00 23620.05 338.86 o 3 5 0 148.25 158.30 5.74 o 4 5 0 6061.23 6302.92 57.33 o 5 5 0 2556.78 2575.35 42.45 o 6 5 0 502.92 498.75 16.15 o 7 5 0 1131.78 1129.21 35.76 o 8 5 0 760.88 735.62 23.70 o 9 5 0 8.05 11.45 13.11 o 10 5 0 135.72 133.56 14.92 o 0 6 0 4473.21 4372.41 35.19 o 1 6 0 3921.72 3989.08 36.02 o 2 6 0 7199.30 7224.66 51.70 o 3 6 0 3245.89 3094.98 38.08 o 4 6 0 966.46 941.07 24.49 o 5 6 0 8.17 10.80 8.89 o 6 6 0 607.36 585.41 19.33 o 7 6 0 181.96 186.23 12.46 o 8 6 0 186.30 230.62 14.41 o 9 6 0 145.77 131.35 13.51 o 10 6 0 158.19 152.16 15.46 o 1 7 0 26641.30 27563.80 372.35 o 2 7 0 12987.21 12828.04 73.19 o 3 7 0 311.94 321.91 10.22 o 4 7 0 4137.01 4088.14 48.62 o 5 7 0 2187.07 2173.74 40.75 o 6 7 0 56.15 53.00 8.56 o 7 7 0 1200.86 1160.10 32.37 o 8 7 0 1078.70 1013.54 35.11 o 9 7 0 10.66 1.30 7.37 o 10 7 0 149.30 116.97 15.21 o 0 8 0 1937.05 1791.64 25.76 o 1 8 0 419.63 357.64 11.49 o 2 8 0 1986.06 2205.75 32.15 o 3 8 0 365.86 335.71 11.13 o 4 8 0 963.78 949.23 25.76 o 5 8 0 39.36 39.81 7.66 o 6 8 0 42.57 40.32 13.51 o 7 8 0 76.32 62.21 10.48 o 8 8 0 267.97 242.91 15.39 o 9 8 0 54.89 58.67 19.22 o 1 9 0 11408.11 11519.90 73.44 o 2 9 0 3940.02 3655.46 43.68 o 3 9 0 1007.62 1140.73 25.69 o 4 9 0 3265.31 3094.98 46.53 o 5 9 0 4174.77 4056.60 58.09 o 6 9 0 183.55 195.69 11.70 o 7 9 0 2225.05 2046.29 49.85 o 8 9 0 162.68 204.29 13.58 o 9 9 0 22.48 -4.88 11.42 o 0 10 0 592.26 671.14 18.71 o 1 10 0 97.60 53.29 5.82 o 2 10 0 23.66 18.93 7.95 o 3 10 0 226.28 226.04 8.56 o 4 10 0 7.42 4.77 8.06 o 5 10 0 59.96 73.15 9.10 o 6 10 0 84.70 68.06 10.33 o 7 10 0 75.67 102.63 11.56 o 8 10 0 153.18 186.77 13.51 o 9 10 0 65.23 60.15 19.15 o 1 11 0 3652.73 3575.44 45.45 o 2 11 0 2724.77 2816.09 42.38 o 3 11 0 46.20 27.71 9.21 o 4 11 0 4190.44 4183.47 56.54 o 5 11 0 3061.17 3118.28 53.07 o 6 11 0 98.11 143.38 11.38 o 7 11 0 1153.22 1113.93 35.51 o 8 11 0 435.77 495.35 20.30 o 9 11 0 6.04 21.49 15.68 o 0 12 0 3579.05 4136.91 48.91 o 1 12 0 153.28 123.22 7.59 o 2 12 0 1468.08 1476.99 32.15 o 3 12 0 1547.26 1606.82 35.04 o 4 12 0 1069.95 1039.11 31.86 o 5 12 0 193.49 168.53 10.87 o 6 12 0 1097.59 1082.46 32.51 o 7 12 0 9.70 -13.29 13.29 o 8 12 0 32.91 52.17 18.68 o 9 12 0 66.11 70.88 20.81 o 1 13 0 1617.06 1660.58 34.07 o 2 13 0 1334.71 1228.37 30.63 o 3 13 0 10.85 25.94 11.42 o 4 13 0 387.18 345.54 13.44 o 5 13 0 1410.66 1490.17 39.63 o 6 13 0 277.84 257.94 14.05 o 7 13 0 457.05 433.14 18.21 o 8 13 0 134.88 59.25 21.35 o 0 14 0 1065.96 1008.69 27.78 o 1 14 0 2170.60 2389.77 42.74 o 2 14 0 362.13 363.42 12.32 o 3 14 0 2157.40 2225.44 44.83 o 4 14 0 401.96 397.52 14.41 o 5 14 0 256.38 242.91 13.04 o 6 14 0 433.16 386.98 15.71 o 7 14 0 146.09 196.23 13.84 o 8 14 0 110.64 94.32 12.93 o 1 15 0 2072.00 1976.39 40.57 o 2 15 0 509.43 578.08 19.18 o 3 15 0 42.64 15.32 12.64 o 4 15 0 1098.38 1188.74 36.70 o 5 15 0 333.42 320.58 14.31 o 6 15 0 3.23 -3.18 9.18 o 7 15 0 166.77 160.72 14.45 o 8 15 0 81.23 79.11 13.19 o 0 16 0 1129.26 1309.62 34.39 o 1 16 0 853.47 806.32 24.82 o 2 16 0 3560.29 3415.88 57.76 o 3 16 0 3668.96 3634.80 61.88 o 4 16 0 624.19 650.62 21.31 o 5 16 0 185.92 188.32 13.04 o 6 16 0 605.26 597.44 20.45 o 7 16 0 182.60 192.51 14.23 o 1 17 0 576.23 609.58 18.79 o 2 17 0 117.19 112.06 11.27 o 3 17 0 10.13 -6.50 10.66 o 4 17 0 162.10 153.57 12.25 o 5 17 0 727.98 759.54 24.10 o 6 17 0 1.18 5.02 11.67 o 7 17 0 7.18 -3.83 10.73 o 0 18 0 2471.02 2259.65 50.61 o 1 18 0 1366.36 1485.77 41.04 o 2 18 0 277.11 281.02 13.37 o 3 18 0 630.15 620.89 19.91 o 4 18 0 600.61 628.51 20.01 o 5 18 0 292.17 254.90 15.17 o 6 18 0 432.72 432.35 19.76 o 1 19 0 2.77 26.34 12.86 o 2 19 0 27.81 36.78 13.84 o 3 19 0 22.92 35.40 14.23 o 4 19 0 73.42 56.93 17.20 o 5 19 0 0.03 2.56 8.81 o 6 19 0 4.52 9.72 13.98 o 0 20 0 1041.89 1135.60 34.57 o 1 20 0 739.02 709.07 23.26 o 2 20 0 34.29 38.15 9.61 o 3 20 0 250.38 253.67 15.14 o 4 20 0 142.63 180.56 12.79 o 5 20 0 62.46 46.02 18.57 o 1 21 0 71.15 50.00 16.94 o 2 21 0 133.55 108.48 13.08 o 3 21 0 1.71 8.78 13.19 o 4 21 0 103.33 110.47 12.39 o 0 22 0 403.80 422.16 17.95 o 1 22 0 43.82 53.29 16.36 o 2 22 0 260.01 283.58 16.00 o 3 22 0 539.10 538.56 21.17 o 1 23 0 197.54 180.56 14.31 o -10 1 1 0.02 -1.23 7.04 o -9 1 1 552.66 490.29 19.36 o -8 1 1 1126.98 1196.62 38.15 o -7 1 1 93.14 114.08 10.15 o -6 1 1 5509.76 5940.11 70.30 o -5 1 1 2119.48 2182.63 39.09 o -4 1 1 642.58 595.60 18.57 o -3 1 1 3403.77 3094.98 33.85 o -2 1 1 11192.10 11981.41 54.08 o -1 1 1 105.81 118.60 3.72 o 0 1 1 32415.46 24861.66 3538.27 o 1 1 1 6742.75 7266.71 32.40 o 2 1 1 10808.95 11067.47 51.98 o 3 1 1 1436.23 1406.26 22.80 o 4 1 1 15939.01 16265.16 92.12 o 5 1 1 198.63 158.81 8.63 o 6 1 1 2617.09 2722.05 47.61 o 7 1 1 2242.25 2105.17 47.11 o 8 1 1 5.45 3.18 9.18 o 9 1 1 731.79 649.64 21.31 o 10 1 1 497.09 500.45 20.41 o -10 2 1 39.43 33.60 18.71 o -9 2 1 2.00 25.58 14.99 o -8 2 1 105.83 57.22 10.91 o -7 2 1 795.34 906.42 27.46 o -6 2 1 9.46 22.58 12.10 o -5 2 1 762.17 789.16 23.48 o -4 2 1 1013.63 1046.48 23.37 o -3 2 1 293.75 295.22 9.79 o -2 2 1 2146.76 2468.45 26.44 o -1 2 1 2647.75 2319.69 20.12 o 0 2 1 155.55 176.29 5.80 o 1 2 1 1812.55 2113.92 19.22 o 2 2 1 74.08 157.83 5.74 o 3 2 1 76.61 61.92 4.48 o 4 2 1 3392.42 3694.62 43.89 o 5 2 1 3314.30 3550.48 49.82 o 6 2 1 1101.03 1152.33 32.26 o 7 2 1 1.80 23.66 10.91 o 8 2 1 203.77 191.97 13.15 o 9 2 1 17.01 33.60 15.43 o 10 2 1 12.00 31.43 16.83 o -10 3 1 35.69 32.51 17.12 o -9 3 1 603.57 630.39 20.99 o -8 3 1 636.46 579.92 18.32 o -7 3 1 6.96 11.85 11.52 o -6 3 1 3670.60 3516.60 54.12 o -5 3 1 5725.46 5806.12 60.84 o -4 3 1 1583.14 1562.93 28.54 o -3 3 1 7837.23 8003.88 57.80 o -2 3 1 25749.22 27136.32 338.13 o -1 3 1 830.75 857.87 13.37 o 0 3 1 16858.03 16676.35 1014.93 o 1 3 1 6816.43 6617.61 37.10 o 2 3 1 10996.16 11536.23 57.15 o 3 3 1 20982.78 20363.96 86.81 o 4 3 1 13265.82 13275.31 83.23 o 5 3 1 5.67 11.31 8.96 o 6 3 1 1827.20 1820.72 38.94 o 7 3 1 1568.98 1668.35 41.91 o 8 3 1 300.73 246.48 13.73 o 9 3 1 298.57 325.35 16.47 o 10 3 1 98.61 80.81 13.66 o -10 4 1 71.11 72.83 11.99 o -9 4 1 30.49 54.66 16.58 o -8 4 1 352.51 328.09 15.14 o -7 4 1 1185.01 1187.44 36.67 o -6 4 1 1682.32 1734.20 39.56 o -5 4 1 151.49 153.10 8.45 o -4 4 1 3553.48 3415.88 42.19 o -3 4 1 2017.15 2198.63 30.31 o -2 4 1 3454.88 3523.35 33.85 o -1 4 1 23886.44 23889.55 287.88 o 0 4 1 7093.30 6810.04 260.32 o 1 4 1 10599.59 10749.85 51.23 o 2 4 1 7547.88 7482.16 49.31 o 3 4 1 1253.75 1173.07 23.45 o 4 4 1 3372.41 3669.26 43.75 o 5 4 1 5698.99 5731.05 63.33 o 6 4 1 513.84 471.94 16.51 o 7 4 1 273.50 289.36 13.58 o 8 4 1 489.25 503.01 18.75 o 9 4 1 5.77 10.08 13.26 o 10 4 1 15.00 36.31 15.79 o -10 5 1 12.34 37.46 17.92 o -9 5 1 176.04 150.75 13.55 o -8 5 1 187.38 164.59 13.66 o -7 5 1 0.01 -9.72 10.77 o -6 5 1 1981.51 2024.00 42.77 o -5 5 1 931.26 979.94 27.38 o -4 5 1 1.26 -0.94 3.87 o -3 5 1 360.59 356.92 12.21 o -2 5 1 2137.87 2421.45 29.91 o -1 5 1 1612.30 1534.50 20.84 o 0 5 1 11401.48 10696.80 294.84 o 1 5 1 663.69 649.64 13.55 o 2 5 1 63.06 89.59 4.34 o 3 5 1 1125.69 1018.38 21.82 o 4 5 1 5255.12 5288.15 55.27 o 5 5 1 232.73 284.85 10.91 o 6 5 1 2360.53 2410.25 46.64 o 7 5 1 1965.63 2046.29 46.42 o 8 5 1 0.75 12.25 13.04 o 9 5 1 12.65 29.55 16.73 o 10 5 1 222.71 228.89 16.69 o -10 6 1 426.94 432.35 20.56 o -9 6 1 131.95 131.79 12.64 o -8 6 1 45.57 54.66 16.58 o -7 6 1 1099.41 1067.51 31.07 o -6 6 1 186.18 197.82 10.69 o -5 6 1 682.41 692.96 21.03 o -4 6 1 6915.39 7256.99 64.77 o -3 6 1 3568.26 3444.82 40.17 o -2 6 1 2984.95 3002.64 33.34 o -1 6 1 22134.67 22374.99 324.12 o 0 6 1 12880.64 12737.26 285.28 o 1 6 1 347.43 370.72 11.70 o 2 6 1 15080.02 15889.20 76.66 o 3 6 1 12000.34 11696.01 73.98 o 4 6 1 1637.80 1721.56 31.54 o 5 6 1 3487.31 3548.24 49.82 o 6 6 1 1153.35 1211.14 35.73 o 7 6 1 185.02 190.42 12.07 o 8 6 1 1706.26 1785.21 49.78 o 9 6 1 111.14 62.21 20.70 o 10 6 1 141.37 133.09 14.92 o -10 7 1 67.22 37.21 21.78 o -9 7 1 6.26 -8.02 12.93 o -8 7 1 268.39 263.46 15.43 o -7 7 1 113.58 109.28 10.73 o -6 7 1 1402.80 1469.69 37.90 o -5 7 1 79.47 72.50 7.44 o -4 7 1 469.21 612.40 18.82 o -3 7 1 4406.72 4501.56 48.44 o -2 7 1 1292.55 1084.96 22.54 o -1 7 1 1857.23 1697.97 25.07 o 0 7 1 1729.87 1914.33 28.29 o 1 7 1 1931.78 1705.81 25.11 o 2 7 1 3939.72 4478.62 43.24 o 3 7 1 572.07 617.10 18.89 o 4 7 1 2501.88 2583.08 40.57 o 5 7 1 271.53 286.15 11.56 o 6 7 1 442.84 476.93 15.79 o 7 7 1 29.95 51.08 8.96 o 8 7 1 24.70 11.45 13.87 o 9 7 1 36.86 65.86 11.09 o -9 8 1 477.15 492.82 19.40 o -8 8 1 378.13 371.44 16.83 o -7 8 1 2801.59 2926.05 57.58 o -6 8 1 1120.37 1081.20 35.01 o -5 8 1 2717.04 2706.23 47.47 o -4 8 1 6790.80 6611.43 64.92 o -3 8 1 1141.01 1354.02 27.96 o -2 8 1 7511.63 7630.85 59.79 o -1 8 1 23174.76 21956.18 95.77 o 0 8 1 7036.19 7132.95 49.76 o 1 8 1 3574.93 3950.75 40.61 o 2 8 1 16311.05 15291.18 84.61 o 3 8 1 5393.81 5500.32 53.57 o 4 8 1 199.43 219.79 9.03 o 5 8 1 6661.21 6633.07 71.20 o 6 8 1 926.64 1007.50 32.59 o 7 8 1 1354.29 1340.07 40.35 o 8 8 1 1094.29 1072.46 32.37 o 9 8 1 425.86 481.08 19.18 o -9 9 1 1.77 -4.77 10.73 o -8 9 1 9.43 28.72 12.82 o -7 9 1 146.42 184.67 13.44 o -6 9 1 127.60 107.69 10.26 o -5 9 1 0.76 23.12 10.40 o -4 9 1 693.32 682.99 20.84 o -3 9 1 43.45 19.29 9.00 o -2 9 1 66.21 89.23 6.47 o -1 9 1 1254.03 1233.72 25.36 o 0 9 1 425.18 286.48 6.82 o 1 9 1 852.06 902.99 21.71 o 2 9 1 85.82 107.29 6.68 o 3 9 1 210.24 282.93 9.61 o 4 9 1 1132.51 1227.04 29.30 o 5 9 1 817.93 724.35 23.52 o 6 9 1 272.33 323.29 13.66 o 7 9 1 80.36 86.38 10.58 o 8 9 1 120.22 154.98 13.26 o 9 9 1 38.63 20.63 17.77 o -9 10 1 118.07 124.05 13.98 o -8 10 1 191.51 210.32 13.80 o -7 10 1 2760.35 2684.52 57.11 o -6 10 1 54.78 65.57 9.54 o -5 10 1 79.69 96.20 8.20 o -4 10 1 2423.33 2406.53 42.88 o -3 10 1 3103.35 3050.72 44.11 o -2 10 1 4793.59 4836.58 52.89 o -1 10 1 8132.87 7990.30 64.56 o 0 10 1 5113.51 5298.34 103.75 o 1 10 1 3476.55 3724.72 44.07 o 2 10 1 5164.39 4720.95 52.24 o 3 10 1 1526.34 1530.06 32.73 o 4 10 1 1016.40 924.81 27.74 o 5 10 1 5461.58 5565.34 68.06 o 6 10 1 1176.03 1121.55 35.66 o 7 10 1 535.36 482.74 17.56 o 8 10 1 666.32 662.29 20.56 o 9 10 1 552.30 529.78 20.99 o -9 11 1 8.67 8.67 14.02 o -8 11 1 7.30 20.30 13.51 o -7 11 1 155.03 162.64 14.05 o -6 11 1 288.79 279.11 13.33 o -5 11 1 441.60 467.03 16.44 o -4 11 1 4.88 -3.40 6.94 o -3 11 1 66.58 56.64 7.44 o -2 11 1 67.45 70.88 6.72 o -1 11 1 259.21 259.16 9.18 o 0 11 1 248.43 247.68 5.93 o 1 11 1 262.21 311.11 10.04 o 2 11 1 186.55 209.20 8.81 o 3 11 1 1097.94 1121.55 29.30 o 4 11 1 531.54 563.56 18.06 o 5 11 1 291.65 250.67 12.64 o 6 11 1 0.62 0.00 0.36 o 7 11 1 10.28 -1.01 6.14 o 8 11 1 61.31 68.06 11.92 o 9 11 1 74.78 70.88 22.07 o -9 12 1 184.96 187.78 15.10 o -8 12 1 49.91 34.28 17.34 o -7 12 1 103.20 99.20 11.74 o -6 12 1 278.84 281.02 14.02 o -5 12 1 1035.05 1133.04 35.84 o -4 12 1 3948.39 3657.74 57.48 o -3 12 1 2001.45 1966.27 38.76 o -2 12 1 26.34 13.44 9.07 o -1 12 1 6682.80 6272.79 63.22 o 0 12 1 368.33 331.56 7.33 o 1 12 1 4166.09 4127.12 51.30 o 2 12 1 8232.14 8292.13 72.68 o 3 12 1 1603.43 1642.05 35.44 o 4 12 1 705.58 705.02 23.23 o 5 12 1 862.13 870.15 26.91 o 6 12 1 36.09 39.09 15.68 o 7 12 1 728.15 745.99 22.83 o 8 12 1 798.91 731.50 22.61 o -8 13 1 134.57 131.35 13.51 o -7 13 1 0.56 19.11 13.29 o -6 13 1 207.00 244.68 13.69 o -5 13 1 481.10 438.71 15.14 o -4 13 1 27.55 21.68 12.93 o -3 13 1 1093.22 1113.93 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