#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/22/2012285.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_2012285_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 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 77.700 _cell_angle_beta 89.519 _cell_angle_gamma 74.421 _cell_length_a 11.3358 _cell_length_b 14.5436 _cell_length_c 14.6015 _exptl_crystal_F_000 1288.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file vj1143IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' ag(4-ampH)2(clo4)3 IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 509.83 _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' 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 1677.94 1435.08 13.99 o 2 0 0 997.14 931.51 16.94 o 3 0 0 3430.34 3157.98 33.67 o 4 0 0 0.17 22.51 17.71 o 5 0 0 8777.94 8821.38 73.66 o 6 0 0 2477.21 2266.47 43.17 o 7 0 0 2109.74 2011.08 46.39 o 8 0 0 1639.66 1597.17 49.44 o 9 0 0 18.32 0.00 39.30 o 10 0 0 364.47 438.37 45.40 o 11 0 0 1.25 0.00 43.51 o 12 0 0 0.14 0.00 45.45 o -12 1 0 47.35 0.00 46.72 o -11 1 0 0.73 0.00 43.43 o -10 1 0 3568.37 3507.67 84.73 o -9 1 0 486.40 461.12 46.68 o -8 1 0 2992.53 3195.15 63.51 o -7 1 0 1408.07 1364.81 43.67 o -6 1 0 100.70 72.96 24.04 o -5 1 0 2689.43 2995.68 43.25 o -4 1 0 828.46 902.21 25.30 o -3 1 0 862.78 807.07 23.30 o -2 1 0 147064.13 153495.81 259.43 o -1 1 0 8140.10 8622.39 37.94 o 1 1 0 0.02 0.00 7.42 o 2 1 0 102.54 113.44 11.73 o 3 1 0 6495.14 6211.16 47.49 o 4 1 0 4444.06 4301.37 42.37 o 5 1 0 802.63 648.51 25.29 o 6 1 0 7813.29 7771.37 76.58 o 7 1 0 206.77 247.97 28.18 o 8 1 0 1317.87 1211.31 45.85 o 9 1 0 201.29 209.80 40.16 o 10 1 0 102.06 63.59 41.58 o 11 1 0 470.55 553.55 50.13 o 12 1 0 119.91 39.22 50.77 o 13 1 0 33.98 62.57 46.80 o -12 2 0 536.25 498.78 54.60 o -11 2 0 276.90 249.80 47.92 o -10 2 0 1191.32 1222.44 59.41 o -9 2 0 259.90 268.88 44.63 o -8 2 0 306.66 203.10 41.85 o -7 2 0 42.00 72.78 30.87 o -6 2 0 698.61 572.01 31.68 o -5 2 0 28.79 36.60 24.54 o -4 2 0 36715.38 36707.19 146.37 o -3 2 0 4977.18 4585.77 43.02 o -2 2 0 8851.93 9659.30 57.96 o -1 2 0 16.80 15.35 12.73 o 0 2 0 2453.28 2111.83 20.98 o 1 2 0 2414.47 1989.35 19.40 o 2 2 0 651.19 826.42 17.47 o 3 2 0 2202.66 2457.63 30.69 o 4 2 0 1592.07 1664.34 29.40 o 5 2 0 217.07 214.28 20.09 o 6 2 0 11733.56 10904.35 89.69 o 7 2 0 3.64 0.00 29.51 o 8 2 0 831.96 832.21 40.39 o 9 2 0 293.19 356.16 41.68 o 10 2 0 306.81 382.39 44.30 o 11 2 0 590.70 616.82 51.41 o 12 2 0 135.11 80.04 47.40 o 13 2 0 6.57 0.00 46.97 o -12 3 0 568.25 359.45 56.46 o -11 3 0 1.04 71.42 43.43 o -10 3 0 27.34 35.16 42.08 o -9 3 0 5.92 88.46 37.27 o -8 3 0 328.57 320.32 44.30 o -7 3 0 1525.86 1636.68 48.49 o -6 3 0 5730.86 5676.03 70.30 o -5 3 0 657.75 636.75 29.23 o -4 3 0 21397.58 24160.34 123.53 o -3 3 0 1139.21 1273.96 27.71 o -2 3 0 16004.94 14631.97 77.81 o -1 3 0 5947.29 6193.60 47.02 o 0 3 0 2018.67 2627.33 27.32 o 1 3 0 10243.80 11258.18 55.13 o 2 3 0 53.74 114.13 17.04 o 3 3 0 7587.13 7320.64 54.05 o 4 3 0 9248.93 8923.42 65.97 o 5 3 0 1.56 52.53 18.30 o 6 3 0 4234.07 4133.79 53.34 o 7 3 0 132.47 108.90 28.09 o 8 3 0 501.28 521.34 36.98 o 9 3 0 663.81 593.92 47.46 o 10 3 0 132.49 172.32 41.16 o 11 3 0 49.29 80.62 40.82 o 12 3 0 406.51 362.42 51.22 o 13 3 0 3.23 57.51 45.53 o -11 4 0 29.46 0.00 45.28 o -10 4 0 132.56 44.03 45.54 o -9 4 0 1410.11 1433.27 60.37 o -8 4 0 1048.09 1069.17 54.42 o -7 4 0 11.18 21.42 38.45 o -6 4 0 3649.63 3639.21 61.95 o -5 4 0 3483.82 3615.78 54.76 o -4 4 0 2266.59 1764.87 37.72 o -3 4 0 8999.24 9151.09 73.57 o -2 4 0 1854.49 1962.87 32.39 o -1 4 0 3976.18 4108.72 39.93 o 0 4 0 1636.57 1886.39 27.67 o 1 4 0 9296.75 9265.37 57.64 o 2 4 0 59739.80 63662.70 167.33 o 3 4 0 146.53 153.41 17.81 o 4 4 0 15038.68 14289.82 86.54 o 5 4 0 3232.51 3378.61 44.88 o 6 4 0 0.24 23.95 24.28 o 7 4 0 809.72 890.84 35.75 o 8 4 0 235.92 329.89 32.74 o 9 4 0 42.79 41.41 38.20 o 10 4 0 151.60 172.41 43.27 o 11 4 0 224.92 244.30 46.06 o 12 4 0 5.17 0.00 41.57 o 13 4 0 0.02 0.00 45.45 o -11 5 0 712.84 821.82 60.95 o -10 5 0 24.57 0.00 46.21 o -9 5 0 354.13 269.92 48.52 o -8 5 0 794.68 775.05 54.14 o -7 5 0 2297.22 2475.71 67.71 o -6 5 0 3542.94 3340.33 62.84 o -5 5 0 50.45 73.20 29.01 o -4 5 0 490.94 460.57 29.13 o -3 5 0 7125.59 6626.26 63.53 o -2 5 0 3237.50 3420.23 43.70 o -1 5 0 628.73 706.83 23.84 o 0 5 0 14725.55 13645.13 78.81 o 1 5 0 4629.50 4428.68 41.98 o 2 5 0 6248.29 6712.94 56.33 o 3 5 0 509.19 681.66 23.58 o 4 5 0 8809.73 8590.47 70.87 o 5 5 0 555.67 486.20 26.78 o 6 5 0 890.42 989.66 33.74 o 7 5 0 73.57 0.00 29.52 o 8 5 0 1409.30 1401.66 47.72 o 9 5 0 3.72 125.98 38.45 o 10 5 0 0.90 19.65 37.44 o 11 5 0 262.99 393.39 46.74 o 12 5 0 0.11 0.00 45.62 o 13 5 0 41.22 9.87 48.57 o -10 6 0 141.12 216.93 46.98 o -9 6 0 650.71 711.82 53.86 o -8 6 0 2361.03 2174.58 69.45 o -7 6 0 14.95 40.64 39.30 o -6 6 0 1359.80 1343.87 54.55 o -5 6 0 2953.85 2875.98 57.58 o -4 6 0 318.07 413.11 31.39 o -3 6 0 2700.61 3104.88 49.22 o -2 6 0 4755.53 5024.81 56.19 o -1 6 0 1866.38 1813.04 35.83 o 0 6 0 754.96 814.68 25.03 o 1 6 0 4679.75 4929.70 48.71 o 2 6 0 4514.58 4254.62 46.18 o 3 6 0 1105.68 1259.26 30.15 o 4 6 0 361.46 458.62 25.58 o 5 6 0 299.13 269.16 26.08 o 6 6 0 192.65 103.27 25.90 o 7 6 0 396.31 433.95 32.24 o 8 6 0 786.09 806.10 41.73 o 9 6 0 1438.30 1438.19 57.09 o 10 6 0 346.47 335.67 43.79 o 11 6 0 173.47 108.56 43.52 o 12 6 0 65.26 87.11 46.05 o 13 6 0 49.99 162.92 46.89 o -10 7 0 557.13 508.83 59.25 o -9 7 0 24.83 80.11 44.52 o -8 7 0 461.98 476.31 47.18 o -7 7 0 553.83 755.33 49.72 o -6 7 0 124.51 161.52 41.24 o -5 7 0 1246.01 1335.15 48.28 o -4 7 0 141.19 108.39 32.05 o -3 7 0 303.45 261.19 30.55 o -2 7 0 3686.52 4265.12 56.85 o -1 7 0 4260.79 4280.44 53.93 o 0 7 0 2794.66 2667.77 42.05 o 1 7 0 3607.63 3760.68 47.30 o 2 7 0 739.10 738.20 28.57 o 3 7 0 3134.11 3120.42 45.33 o 4 7 0 401.06 377.23 26.26 o 5 7 0 47.50 25.38 25.81 o 6 7 0 186.94 246.94 28.52 o 7 7 0 1069.81 968.15 40.50 o 8 7 0 2177.78 2716.93 59.66 o 9 7 0 528.64 652.79 49.05 o 10 7 0 24.35 52.11 37.95 o 11 7 0 464.76 505.43 50.13 o 12 7 0 16.50 0.00 45.54 o 13 7 0 3.39 39.97 45.62 o -9 8 0 77.92 59.71 47.99 o -8 8 0 0.22 0.00 43.85 o -7 8 0 1927.20 1903.51 66.60 o -6 8 0 311.41 227.30 45.90 o -5 8 0 349.14 287.84 42.45 o -4 8 0 29.05 0.00 37.19 o -3 8 0 2223.11 1850.51 50.19 o -2 8 0 2339.96 2398.65 49.55 o -1 8 0 72.38 91.17 25.98 o 0 8 0 3586.48 3293.81 50.02 o 1 8 0 2030.21 1513.13 36.82 o 2 8 0 57.54 58.45 23.11 o 3 8 0 10.33 44.10 24.37 o 4 8 0 7.57 30.10 24.88 o 5 8 0 2385.85 2452.30 49.57 o 6 8 0 784.46 899.07 38.11 o 7 8 0 8.16 11.97 33.90 o 8 8 0 208.72 259.49 41.08 o 9 8 0 1036.58 1129.11 54.17 o 10 8 0 17.87 4.98 39.38 o 11 8 0 2.93 0.00 42.41 o 12 8 0 0.37 0.00 45.96 o 13 8 0 1.49 0.00 47.81 o -8 9 0 7.53 0.00 46.63 o -7 9 0 750.25 801.28 56.06 o -6 9 0 62.21 0.00 41.91 o -5 9 0 1585.96 1506.70 61.07 o -4 9 0 35.63 82.73 37.69 o -3 9 0 659.33 777.26 43.66 o -2 9 0 701.75 768.12 41.13 o -1 9 0 1676.01 1696.26 45.98 o 0 9 0 172.41 156.91 27.16 o 1 9 0 66.04 34.33 28.51 o 2 9 0 125.14 100.21 25.90 o 3 9 0 1542.27 1591.75 42.00 o 4 9 0 308.67 241.11 29.71 o 5 9 0 167.11 206.34 31.47 o 6 9 0 572.53 593.94 38.84 o 7 9 0 992.67 934.02 49.44 o 8 9 0 81.83 121.11 39.22 o 9 9 0 277.03 314.10 47.42 o 10 9 0 45.05 0.00 39.97 o 11 9 0 2.04 0.00 43.59 o 12 9 0 21.75 15.68 47.81 o -8 10 0 0.05 15.18 46.88 o -7 10 0 77.35 160.06 45.96 o -6 10 0 542.38 514.52 52.25 o -5 10 0 384.39 425.97 47.51 o -4 10 0 422.45 449.90 44.56 o -3 10 0 225.04 368.49 43.78 o -2 10 0 12.58 14.50 38.45 o -1 10 0 86.70 50.69 36.35 o 0 10 0 382.61 466.98 35.53 o 1 10 0 373.60 249.99 31.31 o 2 10 0 16.62 14.17 30.69 o 3 10 0 130.27 124.33 30.53 o 4 10 0 442.12 326.85 34.19 o 5 10 0 2136.56 1962.79 53.05 o 6 10 0 177.63 159.18 39.39 o 7 10 0 1099.97 1025.49 54.01 o 8 10 0 135.00 106.95 42.00 o 9 10 0 31.67 0.00 39.30 o 10 10 0 144.74 57.19 44.03 o 11 10 0 541.80 488.60 53.17 o 12 10 0 34.27 25.97 47.48 o -7 11 0 34.14 0.00 49.08 o -6 11 0 234.62 176.13 47.91 o -5 11 0 588.86 683.39 55.54 o -4 11 0 83.97 81.55 41.24 o -3 11 0 5.15 0.00 37.10 o -2 11 0 113.98 138.83 39.13 o -1 11 0 83.61 159.06 40.06 o 0 11 0 6.34 0.00 36.01 o 1 11 0 15.28 0.00 33.22 o 2 11 0 1146.32 906.21 42.27 o 3 11 0 163.45 256.27 33.49 o 4 11 0 166.39 143.23 39.14 o 5 11 0 95.51 10.04 38.97 o 6 11 0 22.02 35.50 40.90 o 7 11 0 40.53 36.60 40.65 o 8 11 0 1.07 33.14 37.78 o 9 11 0 791.95 875.36 54.81 o 10 11 0 434.60 428.18 51.81 o 11 11 0 19.65 54.39 44.02 o 12 11 0 153.15 207.57 49.68 o -6 12 0 2.13 44.02 45.11 o -5 12 0 58.17 31.71 47.82 o -4 12 0 29.07 26.14 43.18 o -3 12 0 452.92 380.53 47.60 o -2 12 0 354.70 454.21 46.49 o -1 12 0 127.15 122.89 41.75 o 0 12 0 543.15 610.41 45.92 o 1 12 0 674.71 958.49 49.74 o 2 12 0 341.06 250.36 42.53 o 3 12 0 6.74 44.78 36.26 o 4 12 0 108.79 164.80 38.54 o 5 12 0 27.74 78.17 38.12 o 6 12 0 31.18 22.26 37.44 o 7 12 0 2155.01 1961.09 67.74 o 8 12 0 394.51 455.17 45.15 o 9 12 0 0.42 1.43 41.49 o 10 12 0 113.21 123.72 47.90 o 11 12 0 4.36 25.97 46.29 o -5 13 0 240.70 312.70 54.16 o -4 13 0 28.39 4.47 47.73 o -3 13 0 57.38 98.84 42.42 o -2 13 0 727.02 914.57 56.32 o -1 13 0 322.32 318.51 46.15 o 0 13 0 125.91 81.98 37.79 o 1 13 0 76.25 111.91 38.12 o 2 13 0 85.76 131.99 39.22 o 3 13 0 0.44 0.00 37.52 o 4 13 0 23.79 57.85 36.01 o 5 13 0 1041.34 1029.95 53.40 o 6 13 0 887.46 853.50 53.30 o 7 13 0 148.69 202.77 46.22 o 8 13 0 254.78 414.72 47.66 o 9 13 0 50.96 115.19 42.42 o 10 13 0 119.90 35.17 47.57 o 11 13 0 265.15 249.78 51.88 o -4 14 0 512.12 632.26 55.78 o -3 14 0 144.10 165.48 48.50 o -2 14 0 56.74 17.29 44.61 o -1 14 0 8.18 0.00 43.34 o 0 14 0 0.89 48.57 37.78 o 1 14 0 561.42 553.04 48.70 o 2 14 0 102.52 78.01 41.24 o 3 14 0 387.72 337.28 43.29 o 4 14 0 485.45 400.97 45.91 o 5 14 0 118.43 67.30 41.75 o 6 14 0 178.79 149.89 46.39 o 7 14 0 0.44 0.00 43.85 o 8 14 0 146.27 216.51 45.46 o 9 14 0 427.49 412.04 52.06 o 10 14 0 0.63 48.99 45.53 o -2 15 0 0.02 0.00 45.70 o -1 15 0 16.94 10.62 46.88 o 0 15 0 40.14 54.81 42.50 o 1 15 0 51.24 0.00 43.60 o 2 15 0 232.21 207.01 45.64 o 3 15 0 28.49 48.91 41.49 o 4 15 0 534.63 587.34 49.97 o 5 15 0 24.69 80.62 42.92 o 6 15 0 105.13 76.92 47.06 o 7 15 0 913.64 789.19 61.31 o 8 15 0 2.29 0.00 46.55 o 9 15 0 33.25 0.00 48.57 o 0 16 0 30.24 31.62 44.27 o 1 16 0 10.43 3.04 43.93 o 2 16 0 123.76 100.45 43.18 o 3 16 0 93.63 99.52 46.22 o 4 16 0 26.48 79.27 44.61 o 5 16 0 789.07 543.32 57.50 o 6 16 0 30.43 0.00 47.73 o 7 16 0 0.82 0.00 47.73 o -7 -16 1 22.74 30.86 45.62 o -6 -16 1 4.03 0.00 46.29 o -5 -16 1 29.00 0.00 45.37 o -4 -16 1 42.43 90.40 41.57 o -3 -16 1 16.08 81.37 41.40 o -2 -16 1 2.10 14.25 44.35 o -1 -16 1 42.00 7.93 45.79 o -8 -15 1 21.23 79.52 45.37 o -7 -15 1 33.22 26.98 43.93 o -6 -15 1 18.89 1.60 44.27 o -5 -15 1 21.53 27.91 41.40 o -4 -15 1 0.06 63.83 40.39 o -3 -15 1 215.83 154.37 42.60 o -2 -15 1 4.93 34.49 40.39 o -1 -15 1 124.34 135.03 41.16 o 0 -15 1 84.78 81.21 42.76 o 1 -15 1 91.72 72.70 48.16 o 2 -15 1 3.16 9.70 47.64 o -10 -14 1 45.64 49.84 48.49 o -9 -14 1 5.68 0.00 46.71 o -8 -14 1 158.19 202.01 47.49 o -7 -14 1 10.99 41.15 40.05 o -6 -14 1 80.74 96.39 42.84 o -5 -14 1 192.53 188.86 42.01 o -4 -14 1 71.06 46.38 42.67 o -3 -14 1 511.77 564.30 46.59 o -2 -14 1 56.56 35.42 40.90 o -1 -14 1 450.50 431.40 44.98 o 0 -14 1 17.04 25.47 38.37 o 1 -14 1 41.01 87.36 43.85 o 2 -14 1 56.65 140.24 45.29 o 3 -14 1 219.32 132.69 50.44 o -10 -13 1 9.33 24.37 45.70 o -9 -13 1 12.89 19.73 41.66 o -8 -13 1 61.02 99.09 44.44 o -7 -13 1 175.07 144.32 45.04 o -6 -13 1 1.06 54.73 41.99 o -5 -13 1 690.97 675.97 48.89 o -4 -13 1 263.51 347.92 41.25 o -3 -13 1 638.69 678.03 47.11 o -2 -13 1 234.06 70.02 41.51 o -1 -13 1 124.32 151.48 38.46 o 0 -13 1 0.68 23.10 36.93 o 1 -13 1 192.80 245.55 43.44 o 2 -13 1 73.42 45.71 44.27 o 3 -13 1 55.56 38.96 45.88 o 4 -13 1 147.52 265.76 46.64 o 5 -13 1 60.64 92.26 52.20 o -11 -12 1 0.02 0.00 44.61 o -10 -12 1 89.54 113.35 46.13 o -9 -12 1 162.57 171.48 42.51 o -8 -12 1 3.88 0.00 41.66 o -7 -12 1 381.08 390.78 47.25 o -6 -12 1 184.34 228.85 41.50 o -5 -12 1 1441.34 1565.93 57.84 o -4 -12 1 344.06 271.12 39.91 o -3 -12 1 244.02 340.16 40.50 o -2 -12 1 14.27 0.00 37.02 o -1 -12 1 104.79 170.70 40.23 o 0 -12 1 522.81 559.39 43.22 o 1 -12 1 19.13 82.05 37.19 o 2 -12 1 42.54 13.41 42.33 o 3 -12 1 238.46 220.85 41.17 o 4 -12 1 38.67 68.90 44.53 o 5 -12 1 91.68 120.26 44.02 o 6 -12 1 384.56 400.95 55.60 o -12 -11 1 19.15 0.00 49.16 o -11 -11 1 70.69 62.91 47.23 o -10 -11 1 101.22 65.36 44.87 o -9 -11 1 101.36 35.00 43.18 o -8 -11 1 202.85 195.20 41.59 o -7 -11 1 330.15 378.44 45.31 o -6 -11 1 543.14 476.88 46.01 o -5 -11 1 135.34 194.34 40.15 o -4 -11 1 102.46 72.45 37.28 o -3 -11 1 252.91 249.48 39.06 o -2 -11 1 1084.61 1003.42 47.50 o -1 -11 1 58.75 78.51 34.75 o 0 -11 1 46.62 65.02 37.02 o 1 -11 1 1004.88 992.11 50.87 o 2 -11 1 125.99 149.04 38.46 o 3 -11 1 0.44 0.00 40.22 o 4 -11 1 205.11 210.46 44.71 o 5 -11 1 67.02 87.71 44.11 o 6 -11 1 500.50 658.69 57.89 o 7 -11 1 129.45 182.85 49.59 o -12 -10 1 93.13 154.59 47.48 o -11 -10 1 90.67 48.24 49.00 o -10 -10 1 218.02 269.35 46.65 o -9 -10 1 2.76 0.00 38.20 o -8 -10 1 136.46 166.24 39.14 o -7 -10 1 0.58 14.08 38.54 o -6 -10 1 464.53 414.79 44.31 o -5 -10 1 540.77 497.36 37.82 o -4 -10 1 205.70 213.69 32.40 o -3 -10 1 340.47 365.00 33.00 o -2 -10 1 972.40 1153.47 41.42 o -1 -10 1 1632.29 1910.55 48.42 o 0 -10 1 273.74 281.99 32.06 o 1 -10 1 865.59 715.27 44.69 o 2 -10 1 64.42 39.72 40.90 o 3 -10 1 6.58 39.97 36.93 o 4 -10 1 836.21 1059.89 54.73 o 5 -10 1 479.19 465.03 49.71 o 6 -10 1 0.46 25.47 42.50 o 7 -10 1 494.33 465.93 54.18 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