#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/69/2016987.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_2016987_Fobs loop_ _publ_author_name 'Li, Xiao-Yan' 'Liu, Qi-Kui' 'Ma, Jian-Ping' 'Huang, Ru-Qi' 'Dong, Yu-Bin' _publ_section_title ; A two-dimensional network formed by self-associating silver(I) perchlorate with 3-[4-(2-thienyl)-2H-cyclopenta[d]pyridazin-1-yl]benzonitrile ; _journal_coeditor_code SQ3178 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m45 _journal_page_last m47 _journal_volume 65 _journal_year 2009 _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 103.022 _cell_angle_gamma 90.000 _cell_length_a 7.2729 _cell_length_b 20.3401 _cell_length_c 13.6080 _exptl_crystal_F_000 1080.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file sq3178Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 51015b in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 277.04 _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 12264.53 12314.60 698.44 o 2 0 0 573.34 225.46 22.31 o 3 0 0 20471.32 21545.35 1227.50 o 5 0 0 1080.32 1122.49 48.79 o 6 0 0 2692.37 2503.08 96.34 o 7 0 0 381.45 324.36 28.81 o 8 0 0 43.19 40.12 14.63 o 1 1 0 0.30 12.92 5.35 o 2 1 0 39.64 27.26 4.63 o 3 1 0 3285.50 2874.49 87.96 o 4 1 0 1585.37 1146.64 41.96 o 5 1 0 346.09 471.01 29.77 o 6 1 0 29.44 16.31 21.34 o 7 1 0 30.87 -3.58 8.69 o 8 1 0 3.75 -9.58 10.64 o 0 2 0 449.60 451.27 27.45 o 1 2 0 374.34 302.95 10.58 o 2 2 0 74564.71 83250.67 2044.13 o 3 2 0 11033.92 11488.29 329.67 o 4 2 0 548.00 471.35 41.23 o 5 2 0 85.06 104.70 25.00 o 6 2 0 301.39 344.29 29.74 o 7 2 0 33.22 27.80 11.48 o 8 2 0 8.49 10.09 10.16 o 1 3 0 29.68 1.92 2.67 o 2 3 0 1117.42 1270.99 39.04 o 3 3 0 235.05 344.27 29.27 o 4 3 0 30.86 33.16 11.47 o 5 3 0 89.86 108.25 20.08 o 6 3 0 0.87 6.04 15.68 o 7 3 0 57.97 49.98 12.53 o 8 3 0 1.56 -0.04 13.50 o 0 4 0 30972.32 32144.65 1219.71 o 1 4 0 471.97 591.77 21.72 o 2 4 0 8897.49 9744.99 269.68 o 3 4 0 13484.31 13812.76 380.29 o 4 4 0 425.93 387.35 18.11 o 5 4 0 81.26 50.76 16.41 o 6 4 0 1060.31 1116.85 65.64 o 7 4 0 103.59 123.26 36.48 o 8 4 0 40.90 22.57 9.64 o 1 5 0 296.09 291.92 12.56 o 2 5 0 848.32 685.20 22.70 o 3 5 0 192.50 161.41 12.27 o 4 5 0 706.67 558.95 28.21 o 5 5 0 164.11 213.06 26.72 o 6 5 0 133.58 73.26 20.09 o 7 5 0 61.01 49.79 21.07 o 8 5 0 0.92 -3.42 9.34 o 0 6 0 59781.80 65242.84 2468.64 o 1 6 0 8117.15 9125.64 247.52 o 2 6 0 16525.16 16556.39 454.41 o 3 6 0 11789.03 12001.60 331.12 o 4 6 0 9003.58 8881.81 394.91 o 5 6 0 1131.77 972.35 127.59 o 6 6 0 628.52 829.69 54.35 o 7 6 0 21.62 22.03 23.16 o 8 6 0 1.12 6.02 28.78 o 1 7 0 3388.42 3947.08 109.29 o 2 7 0 165.10 196.40 11.95 o 3 7 0 12.24 40.07 6.03 o 4 7 0 1358.46 1197.56 65.92 o 5 7 0 310.11 426.91 71.84 o 6 7 0 15.79 32.31 18.20 o 7 7 0 46.17 59.66 21.59 o 8 7 0 23.61 22.82 18.34 o 0 8 0 13590.20 17321.48 660.02 o 1 8 0 1291.05 1367.45 41.10 o 2 8 0 4551.81 3895.12 261.47 o 3 8 0 9.77 24.97 6.97 o 4 8 0 1353.66 1155.51 47.19 o 5 8 0 159.86 131.65 46.81 o 6 8 0 124.09 85.86 22.03 o 7 8 0 183.87 148.25 54.28 o 1 9 0 85.99 94.67 7.67 o 2 9 0 1016.24 1030.13 88.90 o 3 9 0 136.55 191.56 20.73 o 4 9 0 6.55 41.68 9.98 o 5 9 0 0.60 9.14 16.47 o 6 9 0 106.72 109.85 22.99 o 7 9 0 27.63 53.86 21.19 o 0 10 0 10541.26 10666.33 408.28 o 1 10 0 4517.09 4666.71 229.38 o 2 10 0 87.00 50.46 6.56 o 3 10 0 5963.92 6328.91 709.34 o 4 10 0 1599.35 1705.61 72.83 o 5 10 0 41.99 73.46 14.66 o 6 10 0 632.81 759.47 116.89 o 7 10 0 171.06 210.08 88.16 o 1 11 0 3850.99 4566.96 248.02 o 2 11 0 327.83 288.57 17.66 o 3 11 0 1.84 8.79 5.77 o 4 11 0 208.25 286.41 20.73 o 5 11 0 274.57 388.87 27.68 o 6 11 0 76.80 106.41 18.50 o 7 11 0 116.00 115.99 26.90 o 0 12 0 12922.82 13493.85 517.19 o 1 12 0 7740.81 8330.62 612.78 o 2 12 0 8703.14 9026.78 676.75 o 3 12 0 4497.56 4350.34 423.33 o 4 12 0 2709.14 2507.99 311.94 o 5 12 0 952.56 948.22 46.22 o 6 12 0 641.80 609.58 75.36 o 7 12 0 17.90 -10.00 17.91 o 1 13 0 6.38 10.95 5.84 o 2 13 0 190.11 201.26 13.53 o 3 13 0 60.02 65.46 10.57 o 4 13 0 295.90 322.29 44.53 o 5 13 0 20.89 1.71 14.54 o 6 13 0 94.36 111.20 24.04 o 7 13 0 33.34 21.95 18.82 o 0 14 0 1426.24 1790.47 77.48 o 1 14 0 1762.32 1808.66 167.04 o 2 14 0 3357.91 3388.56 257.58 o 3 14 0 1.07 18.31 12.49 o 4 14 0 471.09 408.96 56.79 o 5 14 0 46.49 23.39 14.75 o 6 14 0 6.42 24.90 16.10 o 1 15 0 385.95 335.32 17.12 o 2 15 0 474.57 479.24 48.05 o 3 15 0 3.77 25.76 10.41 o 4 15 0 58.03 106.48 16.93 o 5 15 0 3.68 13.31 14.65 o 6 15 0 139.14 177.51 27.13 o 0 16 0 2806.48 2392.76 101.56 o 1 16 0 808.54 790.51 65.47 o 2 16 0 488.94 420.12 56.19 o 3 16 0 1954.51 2189.64 322.70 o 4 16 0 206.61 256.57 53.57 o 5 16 0 50.90 87.15 18.16 o 6 16 0 379.36 504.03 94.92 o 1 17 0 434.98 470.70 27.10 o 2 17 0 334.78 294.02 40.30 o 3 17 0 16.91 14.60 20.29 o 4 17 0 99.46 169.78 20.84 o 5 17 0 20.04 73.59 17.59 o 6 17 0 3.10 17.43 20.96 o 0 18 0 4080.07 4286.30 176.65 o 1 18 0 3580.73 3538.98 123.85 o 2 18 0 3960.86 3804.50 455.65 o 3 18 0 1003.79 990.15 225.05 o 4 18 0 1419.52 1506.99 315.22 o 5 18 0 301.59 334.61 30.70 o 1 19 0 178.82 202.14 31.00 o 2 19 0 62.74 50.95 20.79 o 3 19 0 1.28 3.05 13.12 o 4 19 0 2.65 22.23 14.31 o 5 19 0 3.81 1.59 18.78 o 0 20 0 1041.53 950.27 81.99 o 1 20 0 677.32 640.11 49.30 o 2 20 0 985.23 1027.06 157.04 o 3 20 0 30.10 17.20 14.99 o 4 20 0 475.19 482.96 102.90 o 1 21 0 144.11 149.52 26.86 o 2 21 0 494.87 517.72 59.45 o 3 21 0 0.46 14.31 18.03 o 4 21 0 70.37 101.53 64.03 o 0 22 0 543.78 452.42 60.75 o 1 22 0 367.78 397.17 80.32 o 2 22 0 26.56 18.08 17.00 o 3 22 0 198.27 291.09 101.04 o 1 23 0 24.02 39.82 26.96 o 2 23 0 13.13 31.70 28.60 o 0 24 0 1001.44 986.22 91.64 o 1 24 0 890.70 749.97 85.19 o -8 1 1 17.17 19.25 9.23 o -7 1 1 313.62 285.80 27.37 o -6 1 1 27.01 45.11 13.61 o -5 1 1 487.02 446.39 51.55 o -4 1 1 9983.88 10687.58 621.32 o -3 1 1 6072.93 6247.59 258.70 o -2 1 1 31243.04 38776.01 1549.76 o 1 1 1 8958.37 9186.84 290.95 o 2 1 1 17834.63 18177.76 448.89 o 3 1 1 4192.92 4468.90 166.29 o 4 1 1 1.53 8.42 8.67 o 5 1 1 313.19 274.55 42.48 o 6 1 1 689.05 659.34 44.86 o 7 1 1 99.70 121.95 14.64 o 8 1 1 6.10 15.87 14.32 o -8 2 1 41.37 18.17 9.72 o -7 2 1 39.15 14.22 8.57 o -6 2 1 150.63 240.21 21.95 o -5 2 1 1533.62 1370.77 50.41 o -4 2 1 2.62 8.45 7.70 o -3 2 1 194.68 211.30 26.85 o -2 2 1 34189.14 40640.63 1136.89 o -1 2 1 397.47 524.33 33.20 o 0 2 1 28.52 40.50 5.10 o 1 2 1 1147.55 1858.75 61.51 o 2 2 1 1563.50 1385.04 51.00 o 3 2 1 1717.99 1685.63 76.24 o 4 2 1 1990.92 1914.75 64.51 o 5 2 1 292.24 436.81 30.01 o 6 2 1 35.52 60.34 19.13 o 7 2 1 109.93 53.93 13.64 o 8 2 1 0.70 9.41 11.54 o -8 3 1 0.18 4.02 11.58 o -7 3 1 722.90 929.02 84.38 o -6 3 1 1655.82 1685.25 62.71 o -5 3 1 1615.88 1423.98 51.65 o -4 3 1 1295.06 1064.75 62.56 o -3 3 1 16033.30 16384.67 501.47 o -2 3 1 1316.79 1220.35 37.28 o -1 3 1 76752.68 85893.51 2341.35 o 0 3 1 2039.53 2530.37 70.97 o 1 3 1 8882.24 9385.55 298.79 o 2 3 1 19502.64 19908.17 630.07 o 3 3 1 19384.02 20615.70 653.36 o 4 3 1 7255.27 6500.19 222.56 o 5 3 1 2540.78 2411.73 136.01 o 6 3 1 594.68 653.18 66.51 o 7 3 1 3.18 4.65 12.06 o 8 3 1 162.66 113.06 16.69 o -8 4 1 1.68 9.56 8.55 o -7 4 1 98.97 81.74 22.88 o -6 4 1 11.41 58.33 19.09 o -5 4 1 1132.53 883.86 54.68 o -4 4 1 2855.34 2715.15 96.17 o -3 4 1 29.53 37.64 6.10 o -2 4 1 763.00 898.08 28.28 o -1 4 1 4.36 17.94 3.38 o 0 4 1 13376.67 18222.97 575.07 o 1 4 1 14.91 3.43 2.96 o 2 4 1 7368.63 6496.47 290.69 o 3 4 1 1986.80 1662.07 122.41 o 4 4 1 2.06 4.51 13.96 o 5 4 1 568.10 479.49 128.63 o 6 4 1 0.84 20.53 18.11 o 7 4 1 2.69 4.58 22.91 o 8 4 1 21.63 56.93 27.09 o -8 5 1 81.91 89.53 35.33 o -7 5 1 82.50 104.04 32.01 o -6 5 1 58.60 64.73 19.79 o -5 5 1 356.89 388.44 61.90 o -4 5 1 107.37 85.13 10.83 o -3 5 1 4063.36 3380.52 97.35 o -2 5 1 1171.72 1313.23 39.48 o -1 5 1 5510.64 7115.05 272.72 o 0 5 1 13.74 33.93 3.50 o 1 5 1 20499.64 22447.42 707.90 o 2 5 1 917.58 815.60 35.30 o 3 5 1 447.61 384.30 32.92 o 4 5 1 534.68 483.11 26.31 o 5 5 1 315.70 289.96 34.86 o 6 5 1 1250.68 1162.97 158.81 o 7 5 1 194.01 165.69 40.38 o 8 5 1 2.17 2.08 24.40 o -8 6 1 21.02 15.36 18.93 o -7 6 1 77.29 47.24 33.03 o -6 6 1 113.63 112.10 23.17 o -5 6 1 270.84 322.13 41.05 o -4 6 1 1134.98 1201.01 39.98 o -3 6 1 43.27 54.46 6.61 o -2 6 1 185.16 176.17 9.13 o -1 6 1 15.64 14.36 4.01 o 0 6 1 578.98 681.87 21.76 o 1 6 1 3568.25 3971.86 129.11 o 2 6 1 91.08 100.22 9.26 o 3 6 1 962.05 955.56 38.75 o 4 6 1 221.91 269.22 20.43 o 5 6 1 267.69 288.01 23.76 o 6 6 1 15.09 42.01 18.81 o 7 6 1 5.80 30.72 31.84 o 8 6 1 2.20 7.92 9.63 o -8 7 1 0.03 -15.96 15.96 o -7 7 1 255.29 286.77 61.94 o -6 7 1 288.50 381.94 68.54 o -5 7 1 15.51 67.77 31.35 o -4 7 1 1777.45 1660.75 82.70 o -3 7 1 7231.99 7891.27 341.24 o -2 7 1 7940.74 8682.18 281.08 o -1 7 1 3007.45 2431.14 81.79 o 0 7 1 9003.00 10075.88 272.86 o 1 7 1 2866.71 3357.66 110.00 o 2 7 1 6201.58 6144.54 343.07 o 3 7 1 3723.58 3719.67 259.97 o 4 7 1 66.31 65.11 11.52 o 5 7 1 785.76 795.17 85.18 o 6 7 1 657.65 533.31 134.96 o 7 7 1 10.75 10.67 18.62 o -8 8 1 35.55 22.44 21.20 o -7 8 1 94.64 62.28 21.81 o -6 8 1 11.93 39.46 17.72 o -5 8 1 54.19 77.26 18.09 o -4 8 1 245.45 206.47 17.47 o -3 8 1 293.04 286.73 13.80 o -2 8 1 2426.61 2783.40 104.68 o -1 8 1 1998.68 2048.71 85.45 o 0 8 1 153.78 237.12 10.43 o 1 8 1 4163.76 5032.75 139.18 o 2 8 1 3026.76 3001.17 183.47 o 3 8 1 219.02 272.35 48.41 o 4 8 1 3.78 39.53 16.31 o 5 8 1 0.04 13.19 14.04 o 6 8 1 0.24 14.83 16.43 o 7 8 1 31.56 24.18 19.75 o -7 9 1 401.56 559.33 139.96 o -6 9 1 90.29 133.70 24.45 o -5 9 1 2168.76 2172.34 184.84 o -4 9 1 5349.69 5223.66 458.75 o -3 9 1 6172.47 5931.71 219.53 o -2 9 1 3373.34 3334.97 226.81 o -1 9 1 29834.70 34062.30 913.27 o 0 9 1 34921.92 42027.54 1126.38 o 1 9 1 10460.53 11001.40 298.39 o 2 9 1 5642.46 5258.14 221.45 o 3 9 1 10883.18 9979.62 916.93 o 4 9 1 2246.55 1971.81 305.04 o 5 9 1 1178.04 1154.57 54.63 o 6 9 1 1048.49 1086.70 109.35 o 7 9 1 315.97 345.21 42.28 o -7 10 1 143.07 101.25 42.06 o -6 10 1 9.02 7.59 15.25 o -5 10 1 255.10 193.93 19.01 o -4 10 1 9.43 16.78 8.28 o -3 10 1 289.27 259.62 24.54 o -2 10 1 1126.39 1140.95 52.51 o -1 10 1 1379.04 1643.42 58.00 o 0 10 1 352.02 491.98 18.20 o 1 10 1 489.03 505.90 19.35 o 2 10 1 162.89 109.38 9.55 o 3 10 1 508.03 567.22 62.78 o 4 10 1 48.04 59.85 14.46 o 5 10 1 1.90 22.63 11.62 o 6 10 1 88.78 164.23 21.69 o 7 10 1 250.84 200.60 49.94 o -7 11 1 105.67 98.40 32.46 o -6 11 1 215.34 184.15 30.02 o -5 11 1 669.89 484.77 80.95 o -4 11 1 3.44 11.87 8.82 o -3 11 1 2596.82 2542.46 273.65 o -2 11 1 3640.69 3913.57 271.48 o -1 11 1 3124.05 3086.31 195.77 o 0 11 1 82.63 79.17 7.38 o 1 11 1 8036.51 8975.97 653.82 o 2 11 1 4431.64 4564.27 246.07 o 3 11 1 944.30 836.46 52.23 o 4 11 1 1326.83 1157.38 100.85 o 5 11 1 673.99 659.12 57.47 o 6 11 1 180.35 130.53 20.08 o 7 11 1 0.37 14.17 17.83 o -7 12 1 29.54 49.37 22.09 o -6 12 1 1.55 26.64 16.19 o -5 12 1 9.73 11.24 12.46 o -4 12 1 131.92 174.56 14.81 o -3 12 1 1488.78 1457.06 225.44 o -2 12 1 522.94 525.76 32.88 o -1 12 1 1937.55 1951.59 139.10 o 0 12 1 267.08 263.50 13.32 o 1 12 1 1043.35 1093.01 57.64 o 2 12 1 4.51 11.83 6.24 o 3 12 1 5.31 12.86 6.88 o 4 12 1 57.76 55.37 12.35 o 5 12 1 730.22 693.64 49.59 o 6 12 1 3.96 30.49 14.06 o 7 12 1 107.85 85.75 23.48 o -7 13 1 134.92 120.08 36.92 o -6 13 1 97.37 170.32 44.93 o -5 13 1 47.66 14.98 12.43 o -4 13 1 545.26 639.83 76.36 o -3 13 1 2021.99 2187.67 254.83 o -2 13 1 1563.08 1911.00 112.41 o -1 13 1 2795.07 2490.01 148.49 o 0 13 1 3416.79 3025.99 87.21 o 1 13 1 2.45 6.28 12.31 o 2 13 1 1991.10 2149.46 169.74 o 3 13 1 1217.17 1156.85 140.52 o 4 13 1 44.08 36.58 16.04 o 5 13 1 751.96 778.00 94.58 o 6 13 1 237.48 294.61 37.90 o -6 14 1 79.94 103.44 51.26 o -5 14 1 139.80 171.47 55.52 o -4 14 1 611.20 635.84 118.81 o -3 14 1 97.06 65.86 13.17 o -2 14 1 86.55 102.67 10.74 o -1 14 1 73.96 124.51 10.60 o 0 14 1 229.26 257.69 14.30 o 1 14 1 51.28 52.13 8.14 o 2 14 1 333.04 333.14 18.09 o 3 14 1 37.61 27.34 8.30 o 4 14 1 0.42 10.94 12.60 o 5 14 1 32.28 65.36 14.48 o 6 14 1 0.16 6.85 16.59 o -6 15 1 160.34 223.78 81.91 o -5 15 1 1349.33 1400.54 269.58 o -4 15 1 2167.39 2029.35 274.36 o -3 15 1 1732.57 1795.22 234.64 o -2 15 1 1215.65 1073.03 111.26 o -1 15 1 7495.42 7606.58 298.40 o 0 15 1 4317.48 4762.75 134.82 o 1 15 1 5527.73 5617.30 278.08 o 2 15 1 4186.09 4042.13 406.95 o 3 15 1 3450.93 3227.34 195.24 o 4 15 1 1239.72 1234.79 116.84 o 5 15 1 448.97 529.38 106.61 o 6 15 1 236.14 233.12 67.03 o -6 16 1 74.84 102.92 30.95 o -5 16 1 43.64 11.83 12.82 o -4 16 1 96.69 94.36 17.37 o -3 16 1 186.02 233.51 30.46 o -2 16 1 17.03 42.29 12.06 o -1 16 1 0.42 38.68 13.49 o 0 16 1 9.73 37.79 7.67 o 1 16 1 529.67 579.09 58.02 o 2 16 1 0.64 6.42 7.77 o 3 16 1 439.85 534.97 81.86 o 4 16 1 0.11 -2.95 11.25 o 5 16 1 34.97 82.68 18.36 o 6 16 1 0.20 27.10 16.07 o -6 17 1 18.67 -4.79 19.04 o -5 17 1 323.40 320.25 54.95 o -4 17 1 8.57 26.86 13.56 o -3 17 1 533.57 574.72 137.93 o -2 17 1 1233.41 1024.61 151.63 o -1 17 1 274.14 425.24 25.99 o 0 17 1 14.37 13.10 7.42 o 1 17 1 2897.74 2979.98 167.35 o 2 17 1 269.62 232.44 43.43 o 3 17 1 215.71 279.00 31.42 o 4 17 1 1014.76 880.22 124.55 o 5 17 1 86.73 72.83 18.14 o -5 18 1 0.36 1.60 19.39 o -4 18 1 31.27 69.97 22.07 o -3 18 1 494.24 474.85 87.49 o -2 18 1 0.06 13.57 11.59 o -1 18 1 400.19 435.62 27.09 o 0 18 1 310.34 332.26 23.47 o 1 18 1 291.11 329.03 19.43 o 2 18 1 463.35 397.50 49.83 o 3 18 1 79.33 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