#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/78/2217890.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_2217890_Fobs loop_ _publ_author_name 'Tian, Yong-Qiang' 'Shen, Tong' 'Liu, Wu-Xia' _publ_section_title ; (4-Chlorobenzoato)bis(5-methyl-2-pyridylamine)silver(I) ; _journal_coeditor_code CI2572 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m591 _journal_volume 64 _journal_year 2008 _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 98.460 _cell_angle_gamma 90.000 _cell_length_a 15.9831 _cell_length_b 5.7428 _cell_length_c 21.7027 _exptl_crystal_F_000 968.00 _reflns_d_resolution_high 0.7965 _[local]_cod_data_source_file ci2572Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 230.97 _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 24667.14 25397.60 580.47 o 4 0 0 9773.04 10680.76 249.59 o 6 0 0 353.25 371.21 14.86 o 8 0 0 1849.82 1775.40 45.16 o 10 0 0 7685.01 7614.33 157.90 o 12 0 0 7398.92 7102.40 152.03 o 14 0 0 2238.45 2299.97 108.02 o 16 0 0 155.68 202.18 33.30 o 18 0 0 56.24 86.07 36.35 o 1 1 0 235.94 208.04 7.26 o 2 1 0 10654.99 11389.91 154.22 o 3 1 0 2832.83 2770.43 41.02 o 4 1 0 53347.40 52832.99 701.04 o 5 1 0 9551.44 9593.13 132.62 o 6 1 0 20973.63 21954.26 296.11 o 7 1 0 7955.03 8161.20 115.55 o 8 1 0 65.20 46.69 5.77 o 9 1 0 94.73 89.99 7.66 o 10 1 0 772.36 796.73 23.11 o 11 1 0 290.39 316.71 33.77 o 12 1 0 35.38 32.73 8.32 o 13 1 0 5.31 4.07 7.46 o 14 1 0 210.63 234.74 16.86 o 15 1 0 627.83 649.96 37.47 o 16 1 0 476.20 536.70 36.07 o 17 1 0 305.67 296.05 29.61 o 18 1 0 255.73 300.73 31.28 o 19 1 0 151.48 156.11 26.60 o 0 2 0 1.72 20.76 25.13 o 1 2 0 2908.91 2805.63 53.92 o 2 2 0 182.16 225.27 13.27 o 3 2 0 3362.94 3280.97 55.69 o 4 2 0 2.00 0.96 2.75 o 5 2 0 1018.81 1117.11 21.97 o 6 2 0 429.88 448.28 15.30 o 7 2 0 3.03 7.78 4.59 o 8 2 0 455.66 524.28 18.50 o 9 2 0 3378.51 3435.23 63.70 o 10 2 0 142.55 172.67 13.83 o 11 2 0 882.92 848.08 25.56 o 12 2 0 2137.94 1906.98 62.29 o 13 2 0 594.66 629.77 42.40 o 14 2 0 25.42 30.34 10.56 o 15 2 0 465.07 432.80 39.90 o 16 2 0 2.20 -3.99 13.21 o 17 2 0 45.65 48.88 18.13 o 18 2 0 13.79 -12.74 16.04 o 19 2 0 3.16 -6.02 24.69 o 1 3 0 155.52 173.07 14.44 o 2 3 0 1092.02 1020.87 33.44 o 3 3 0 559.00 578.90 18.17 o 4 3 0 3048.96 3076.92 56.42 o 5 3 0 505.53 490.68 17.22 o 6 3 0 8667.12 8623.36 154.93 o 7 3 0 67.48 78.21 9.01 o 8 3 0 2927.41 2792.08 55.83 o 9 3 0 230.34 208.95 17.68 o 10 3 0 700.01 683.41 28.82 o 11 3 0 5.02 -7.92 10.81 o 12 3 0 80.49 70.22 17.75 o 13 3 0 27.01 34.67 11.66 o 14 3 0 322.42 353.00 35.40 o 15 3 0 54.37 35.51 17.72 o 16 3 0 547.59 539.87 35.16 o 17 3 0 126.66 121.68 23.35 o 18 3 0 217.12 230.68 32.70 o 0 4 0 1882.22 1618.45 59.75 o 1 4 0 4040.35 3735.85 77.13 o 2 4 0 3125.08 3086.53 60.01 o 3 4 0 2367.81 2198.62 46.54 o 4 4 0 706.23 671.58 22.87 o 5 4 0 119.59 118.77 13.08 o 6 4 0 369.48 364.63 21.28 o 7 4 0 376.50 428.63 30.48 o 8 4 0 541.96 531.92 34.31 o 9 4 0 960.90 999.75 48.46 o 10 4 0 831.47 760.69 51.30 o 11 4 0 973.62 990.51 125.86 o 12 4 0 523.00 556.06 37.40 o 13 4 0 421.02 409.36 30.19 o 14 4 0 272.84 261.38 30.19 o 15 4 0 82.94 76.73 19.13 o 16 4 0 138.02 123.22 25.00 o 1 5 0 152.90 171.28 16.76 o 2 5 0 12.32 -4.80 7.27 o 3 5 0 1112.23 1074.53 37.05 o 4 5 0 10.72 9.56 10.64 o 5 5 0 1827.21 1811.09 66.58 o 6 5 0 47.45 82.42 17.11 o 7 5 0 1176.24 1152.91 49.26 o 8 5 0 0.01 1.53 16.95 o 9 5 0 975.05 959.63 58.93 o 10 5 0 9.12 3.16 13.23 o 11 5 0 21.96 50.21 19.58 o 12 5 0 53.12 61.83 20.31 o 13 5 0 3.24 7.78 24.66 o 14 5 0 13.99 34.56 20.83 o 0 6 0 83.25 97.68 21.87 o 1 6 0 28.34 5.06 17.49 o 2 6 0 420.72 441.88 53.17 o 3 6 0 171.02 161.21 23.30 o 4 6 0 306.19 305.89 31.08 o 5 6 0 92.17 99.81 25.11 o 6 6 0 0.85 2.25 18.65 o 7 6 0 0.06 -8.44 17.37 o 8 6 0 23.49 39.73 18.00 o 9 6 0 0.31 32.55 17.77 o 10 6 0 376.30 367.30 38.91 o 11 6 0 10.40 28.96 22.16 o 3 7 0 115.82 122.83 32.29 o 4 7 0 27.85 10.88 24.09 o -19 0 1 392.00 362.03 63.59 o -15 0 1 83.42 89.25 19.16 o -13 0 1 1097.58 1038.02 75.32 o -11 0 1 2300.79 2190.22 120.83 o -9 0 1 2591.09 2638.28 62.94 o -7 0 1 9172.53 9629.46 190.05 o -5 0 1 379.89 447.35 14.91 o -3 0 1 50.59 42.59 7.00 o -1 0 1 917.25 941.23 25.93 o 1 0 1 35099.69 32752.29 768.11 o 3 0 1 14074.42 14980.25 284.56 o 5 0 1 3034.03 2977.40 63.75 o 7 0 1 2137.64 1943.07 58.45 o 9 0 1 940.71 963.19 30.90 o 11 0 1 0.06 12.69 8.41 o 13 0 1 8.71 15.56 24.07 o 15 0 1 1208.48 1043.33 51.21 o 17 0 1 935.12 831.34 173.83 o 19 0 1 282.99 403.03 65.29 o -19 1 1 25.45 24.44 22.89 o -18 1 1 40.47 37.74 20.69 o -17 1 1 341.90 368.97 32.42 o -16 1 1 623.85 675.79 40.12 o -15 1 1 803.26 835.35 44.48 o -14 1 1 2838.84 2695.21 64.93 o -13 1 1 115.31 111.89 12.12 o -12 1 1 1474.35 1347.82 33.74 o -11 1 1 16.31 17.42 6.56 o -10 1 1 907.47 839.67 20.50 o -9 1 1 1803.58 1945.94 35.18 o -8 1 1 4578.99 4563.09 69.01 o -7 1 1 1635.39 1656.75 29.28 o -6 1 1 964.20 965.85 20.35 o -5 1 1 75.87 79.78 4.74 o -4 1 1 52679.29 52052.43 689.53 o -3 1 1 1685.50 1823.80 29.33 o -2 1 1 49061.78 48581.93 643.24 o -1 1 1 10851.56 11848.58 174.54 o 0 1 1 720.94 832.55 19.55 o 1 1 1 178.92 203.43 7.15 o 2 1 1 6.52 15.71 2.56 o 3 1 1 759.40 780.18 16.69 o 4 1 1 12611.83 13771.41 204.73 o 5 1 1 5700.09 6170.24 96.78 o 6 1 1 1571.02 1454.15 25.77 o 7 1 1 283.34 265.43 12.32 o 8 1 1 10175.99 10455.98 147.18 o 9 1 1 243.59 254.20 11.08 o 10 1 1 4446.19 4217.79 83.11 o 11 1 1 349.99 325.01 24.50 o 12 1 1 2280.78 2123.78 46.33 o 13 1 1 2396.97 2188.98 75.13 o 14 1 1 31.33 45.51 9.87 o 15 1 1 53.80 65.45 12.41 o 16 1 1 2.41 -17.84 12.28 o 17 1 1 2.97 9.55 13.87 o 18 1 1 96.71 123.43 22.07 o 19 1 1 7.24 37.59 19.29 o -19 2 1 88.87 71.17 23.11 o -18 2 1 389.20 422.64 37.50 o -17 2 1 1.29 5.92 14.85 o -16 2 1 320.27 316.86 25.69 o -15 2 1 99.02 103.06 15.42 o -14 2 1 18.82 20.04 10.59 o -13 2 1 521.03 462.95 26.53 o -12 2 1 159.63 205.68 17.77 o -11 2 1 17.10 24.67 7.26 o -10 2 1 3939.83 3796.63 69.90 o -9 2 1 1175.31 1147.94 29.05 o -8 2 1 22211.33 22283.80 370.65 o -7 2 1 5475.40 5537.27 82.83 o -6 2 1 9692.58 9515.72 134.52 o -5 2 1 2766.68 2851.62 45.66 o -4 2 1 2968.69 3032.12 47.85 o -3 2 1 3102.01 3292.17 55.54 o -2 2 1 3430.68 3471.93 66.15 o -1 2 1 114.99 107.63 7.95 o 0 2 1 15580.13 16313.75 269.88 o 1 2 1 1398.86 1323.55 29.88 o 2 2 1 16874.20 18087.17 298.67 o 3 2 1 686.70 620.47 16.30 o 4 2 1 3847.18 3613.80 55.57 o 5 2 1 6635.50 6686.30 107.21 o 6 2 1 10778.54 10963.76 169.85 o 7 2 1 1430.36 1391.09 31.31 o 8 2 1 4535.98 4374.19 76.69 o 9 2 1 507.69 463.90 23.86 o 10 2 1 38.55 49.51 8.27 o 11 2 1 275.54 283.77 16.68 o 12 2 1 1669.75 1560.50 77.13 o 13 2 1 1490.24 1369.09 42.60 o 14 2 1 929.69 931.96 35.17 o 15 2 1 150.12 139.34 17.90 o 16 2 1 430.66 448.60 58.44 o 17 2 1 2.50 17.60 16.44 o 18 2 1 206.48 199.22 28.11 o -18 3 1 19.25 40.53 18.84 o -17 3 1 72.87 81.52 18.05 o -16 3 1 15.94 43.28 19.95 o -15 3 1 406.13 390.56 28.33 o -14 3 1 134.39 160.31 23.34 o -13 3 1 1150.64 1194.24 42.30 o -12 3 1 1051.64 965.62 36.30 o -11 3 1 1506.36 1493.13 45.29 o -10 3 1 170.72 193.28 19.92 o -9 3 1 1317.06 1205.69 43.23 o -8 3 1 39.04 33.47 7.44 o -7 3 1 607.49 580.16 20.19 o -6 3 1 102.62 132.89 19.87 o -5 3 1 3353.57 3129.25 57.23 o -4 3 1 2311.20 2265.55 44.29 o -3 3 1 4909.09 4809.98 81.45 o -2 3 1 2950.90 2775.25 52.62 o -1 3 1 4940.97 4813.42 90.58 o 0 3 1 57.41 38.94 7.69 o 1 3 1 14018.95 14546.67 246.46 o 2 3 1 728.85 711.93 28.41 o 3 3 1 2293.35 2402.54 46.43 o 4 3 1 57.16 62.76 7.34 o 5 3 1 354.49 372.68 18.49 o 6 3 1 103.73 105.09 11.46 o 7 3 1 3649.58 3372.40 80.39 o 8 3 1 0.77 7.06 6.24 o 9 3 1 2272.88 2152.49 47.21 o 10 3 1 148.29 186.31 17.30 o 11 3 1 1785.53 1713.98 49.48 o 12 3 1 327.21 333.94 27.19 o 13 3 1 1136.43 1088.26 40.22 o 14 3 1 81.43 76.50 14.70 o 15 3 1 66.75 72.68 18.25 o 16 3 1 63.72 42.68 16.64 o 17 3 1 128.64 103.77 21.84 o -16 4 1 3.89 -9.64 15.09 o -15 4 1 33.06 53.78 16.67 o -14 4 1 27.92 32.76 14.83 o -13 4 1 226.23 288.86 29.62 o -12 4 1 194.80 186.96 21.28 o -11 4 1 429.10 385.01 33.06 o -10 4 1 688.53 760.72 55.81 o -9 4 1 1170.17 1101.10 76.55 o -8 4 1 4.55 21.83 11.55 o -7 4 1 34.67 35.26 11.89 o -6 4 1 372.04 389.33 33.54 o -5 4 1 884.13 856.59 42.57 o -4 4 1 877.21 862.16 31.00 o -3 4 1 292.71 300.61 16.38 o -2 4 1 184.42 186.82 14.73 o -1 4 1 0.14 -10.04 7.01 o 0 4 1 532.86 583.17 32.24 o 1 4 1 456.63 437.78 21.55 o 2 4 1 1952.83 1892.15 46.86 o 3 4 1 2603.16 2516.11 51.79 o 4 4 1 2762.78 2647.83 65.09 o 5 4 1 927.36 981.15 32.18 o 6 4 1 619.58 604.85 26.63 o 7 4 1 1646.56 1660.19 56.25 o 8 4 1 191.57 256.73 49.03 o 9 4 1 65.42 72.65 15.20 o 10 4 1 5.63 18.11 11.93 o 11 4 1 27.50 17.57 13.46 o 12 4 1 310.05 292.24 35.56 o 13 4 1 28.97 52.62 16.82 o 14 4 1 227.01 213.12 27.31 o 15 4 1 101.90 125.83 23.72 o 16 4 1 65.26 76.75 22.65 o -14 5 1 336.20 337.29 38.12 o -13 5 1 101.01 134.26 31.58 o -12 5 1 191.69 237.19 30.02 o -11 5 1 142.32 153.66 24.39 o -10 5 1 18.11 19.12 15.20 o -9 5 1 169.48 186.07 28.53 o -8 5 1 0.14 2.22 12.60 o -7 5 1 245.58 286.14 34.15 o -6 5 1 739.79 754.74 47.62 o -5 5 1 489.15 578.52 50.52 o -4 5 1 617.18 648.13 37.92 o -3 5 1 323.56 374.09 38.04 o -2 5 1 1290.75 1193.95 33.79 o -1 5 1 134.67 149.44 16.64 o 0 5 1 1964.99 1766.44 47.84 o 1 5 1 88.52 94.09 15.39 o 2 5 1 1143.75 1092.05 32.37 o 3 5 1 41.09 54.43 11.36 o 4 5 1 74.51 64.76 12.77 o 5 5 1 350.49 341.82 31.17 o 6 5 1 949.28 864.22 43.67 o 7 5 1 74.27 84.96 18.72 o 8 5 1 1093.98 1081.48 50.58 o 9 5 1 164.56 185.15 27.53 o 10 5 1 675.61 760.25 47.64 o 11 5 1 21.17 17.99 17.54 o 12 5 1 133.35 106.88 22.95 o 13 5 1 3.31 19.34 19.00 o 14 5 1 255.60 242.72 34.62 o -11 6 1 126.25 186.97 32.36 o -10 6 1 86.02 72.83 39.22 o -9 6 1 839.93 972.36 125.88 o -8 6 1 12.96 21.69 16.73 o -7 6 1 404.25 427.45 37.40 o -6 6 1 72.29 65.55 21.45 o -5 6 1 749.04 732.10 44.92 o -4 6 1 2.91 -10.61 13.26 o -3 6 1 218.20 239.60 32.65 o -2 6 1 0.08 9.32 23.30 o -1 6 1 73.47 65.66 19.82 o 0 6 1 30.63 14.87 17.32 o 1 6 1 525.18 497.13 29.61 o 2 6 1 14.18 -0.17 12.34 o 3 6 1 1041.86 1149.01 50.63 o 4 6 1 483.21 482.96 37.55 o 5 6 1 513.53 597.15 42.62 o 6 6 1 82.38 79.41 23.00 o 7 6 1 363.12 406.63 37.22 o 8 6 1 48.12 41.80 22.64 o 9 6 1 6.31 31.67 23.33 o 10 6 1 21.81 30.50 23.52 o -4 7 1 124.31 156.27 33.65 o -3 7 1 276.87 351.51 45.03 o -2 7 1 107.20 145.27 45.72 o 4 7 1 13.88 1.70 33.06 o -20 0 2 61.44 38.59 41.99 o -18 0 2 656.99 698.67 79.98 o -16 0 2 1002.55 1139.09 83.43 o -14 0 2 1383.19 1440.06 59.31 o -12 0 2 1341.54 1260.37 41.95 o -10 0 2 754.65 752.41 27.40 o -8 0 2 2355.78 2255.79 54.08 o -6 0 2 22880.90 24323.26 461.62 o -4 0 2 30.62 18.83 7.27 o -2 0 2 50148.33 47802.40 1381.55 o 0 0 2 7345.34 7672.90 177.38 o 2 0 2 2799.82 3068.66 62.34 o 4 0 2 16036.60 17139.71 326.34 o 6 0 2 14765.79 15000.69 289.54 o 8 0 2 8269.29 7963.06 164.60 o 10 0 2 5485.97 5173.20 113.13 o 12 0 2 259.28 298.95 26.77 o 14 0 2 51.60 56.56 29.33 o 16 0 2 39.16 46.77 18.76 o 18 0 2 366.13 426.66 146.89 o -19 1 2 49.24 42.68 23.74 o -18 1 2 94.28 86.06 21.40 o -17 1 2 49.23 56.54 17.44 o -16 1 2 25.25 33.96 15.42 o -15 1 2 159.32 186.91 24.49 o -14 1 2 77.64 115.65 14.63 o -13 1 2 334.91 346.88 18.85 o -12 1 2 1027.54 1008.19 28.17 o -11 1 2 1695.88 1643.45 51.34 o -10 1 2 1014.63 928.45 21.95 o -9 1 2 7061.96 7216.37 105.35 o -8 1 2 1379.43 1359.51 26.11 o -7 1 2 5270.52 5087.38 74.87 o -6 1 2 979.29 978.67 19.08 o -5 1 2 363.64 358.49 9.56 o -4 1 2 2740.32 3068.26 45.60 o -3 1 2 1639.77 1734.00 36.15 o -2 1 2 1583.11 1638.92 25.86 o -1 1 2 1612.80 1784.79 29.82 o 0 1 2 4272.05 4582.04 78.49 o 1 1 2 7855.09 8380.69 139.32 o 2 1 2 987.66 969.45 17.09 o 3 1 2 12374.45 12714.11 189.08 o 4 1 2 18848.87 19839.64 292.31 o 5 1 2 24400.51 25818.05 379.21 o 6 1 2 686.66 641.31 14.41 o 7 1 2 94.68 85.41 8.72 o 8 1 2 1482.80 1403.07 26.93 o 9 1 2 9.58 13.91 4.82 o 10 1 2 466.63 422.24 20.34 o 11 1 2 239.80 220.59 14.49 o 12 1 2 65.44 73.46 20.22 o 13 1 2 2293.47 2091.37 47.04 o 14 1 2 835.31 775.19 31.78 o 15 1 2 895.19 897.57 47.99 o 16 1 2 212.00 246.77 25.97 o 17 1 2 176.61 201.52 24.88 o 18 1 2 30.99 44.48 17.70 o 19 1 2 1.42 31.98 19.81 o -19 2 2 227.20 229.56 30.66 o -18 2 2 93.64 99.99 22.23 o -17 2 2 215.00 178.54 25.49 o -16 2 2 45.93 72.74 15.41 o -15 2 2 766.45 736.33 34.75 o -14 2 2 557.48 584.34 38.09 o -13 2 2 309.94 292.09 22.12 o -12 2 2 866.37 818.32 30.67 o -11 2 2 21.90 29.86 8.63 o -10 2 2 131.36 139.31 11.62 o -9 2 2 350.62 333.66 21.60 o -8 2 2 2856.66 2943.51 48.91 o -7 2 2 1015.50 974.71 21.00 o -6 2 2 2955.95 3150.18 50.35 o -5 2 2 7818.47 8329.03 128.68 o -4 2 2 366.56 369.75 12.86 o -3 2 2 17446.98 18598.48 275.80 o -2 2 2 3016.18 3005.47 51.36 o -1 2 2 12946.43 13095.36 218.61 o 0 2 2 519.71 540.27 17.45 o 1 2 2 316.74 283.01 27.78 o 2 2 2 246.29 275.79 11.73 o 3 2 2 307.08 382.26 12.15 o 4 2 2 147.99 134.69 9.51 o 5 2 2 768.39 930.04 22.98 o 6 2 2 4486.58 4662.24 79.09 o 7 2 2 3480.29 3528.44 71.19 o 8 2 2 693.45 685.91 28.78 o 9 2 2 9986.42 9740.64 313.77 o 10 2 2 522.84 511.30 31.87 o 11 2 2 4287.40 4112.52 76.52 o 12 2 2 35.31 28.92 8.14 o 13 2 2 68.82 93.91 12.96 o 14 2 2 0.95 2.07 9.02 o 15 2 2 36.92 30.82 12.20 o 16 2 2 115.87 88.04 19.18 o 17 2 2 26.64 19.49 16.07 o 18 2 2 50.56 31.36 18.80 o -18 3 2 124.35 107.07 20.80 o -17 3 2 306.73 274.40 32.74 o -16 3 2 22.85 26.97 13.97 o -15 3 2 420.69 364.53 28.21 o -14 3 2 445.95 472.91 30.66 o -13 3 2 6.99 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