#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/38/2223895.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_2223895_Fobs loop_ _publ_author_name 'Li, Hong Liang' _publ_section_title ; Bis[2-(1H-1,2,4-triazol-1-yl-\kN^2^)-1,10-phenanthroline-\k^2^N,N']cadmium(II) bis(perchlorate) ; _journal_coeditor_code LH2911 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1280 _journal_volume 65 _journal_year 2009 _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 118.482 _cell_angle_gamma 90.000 _cell_length_a 16.8936 _cell_length_b 26.1531 _cell_length_c 15.5742 _exptl_crystal_F_000 3216.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file lh2911Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 90604fm in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1151.82 _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 189745.52 210192.45 5053.83 o 4 0 0 126635.45 165430.92 3300.88 o 6 0 0 24739.07 22794.41 749.14 o 8 0 0 301.03 282.77 38.01 o 10 0 0 8513.04 9838.35 246.86 o 12 0 0 6380.53 7380.82 327.08 o 14 0 0 6450.29 7476.60 438.57 o 16 0 0 2248.12 2251.97 266.10 o 18 0 0 1232.73 1506.65 255.01 o 1 1 0 4127.00 1489.41 61.60 o 3 1 0 786.59 1116.62 30.20 o 5 1 0 71310.09 87737.55 1683.01 o 7 1 0 74825.95 81360.91 1165.41 o 9 1 0 14100.45 12273.84 205.33 o 11 1 0 389.98 275.41 45.48 o 13 1 0 6381.62 6661.76 285.21 o 15 1 0 203.79 67.14 102.79 o 17 1 0 431.49 333.24 128.92 o 2 2 0 5478.53 8001.61 168.71 o 4 2 0 158155.27 176848.72 2711.75 o 6 2 0 687.56 924.26 39.82 o 8 2 0 1812.71 1882.94 64.01 o 10 2 0 778.82 460.39 36.81 o 12 2 0 3478.31 3207.01 142.73 o 14 2 0 1472.23 1557.89 358.49 o 16 2 0 355.52 378.67 126.56 o 18 2 0 414.69 493.67 141.09 o 1 3 0 12534.09 15307.12 243.44 o 3 3 0 252069.77 298564.72 4570.36 o 5 3 0 259135.25 302250.13 4622.18 o 7 3 0 34239.53 38936.30 624.82 o 9 3 0 393.28 544.57 75.89 o 11 3 0 1532.12 1639.49 98.56 o 13 3 0 1097.89 1084.74 171.24 o 15 3 0 26.83 0.00 92.29 o 17 3 0 799.24 968.38 157.32 o 0 4 0 350.23 211.89 27.10 o 2 4 0 66584.21 75866.18 1170.17 o 4 4 0 281216.19 330634.44 5052.12 o 6 4 0 26222.72 32215.21 517.67 o 8 4 0 25003.53 25934.77 430.41 o 10 4 0 21052.81 23727.25 487.78 o 12 4 0 12353.47 12164.38 316.70 o 14 4 0 8764.68 8282.12 328.28 o 16 4 0 2390.19 2341.96 194.11 o 18 4 0 217.64 185.12 131.80 o 1 5 0 27842.42 31738.80 721.21 o 3 5 0 1832.71 1482.62 42.22 o 5 5 0 2218.28 2783.23 68.36 o 7 5 0 70717.91 78416.42 1330.83 o 9 5 0 29929.14 33679.22 553.71 o 11 5 0 2127.20 2296.17 86.40 o 13 5 0 100.94 18.47 141.67 o 15 5 0 1961.36 2025.88 175.09 o 17 5 0 334.81 185.04 139.21 o 0 6 0 39936.49 44053.90 1506.65 o 2 6 0 24339.73 29088.80 515.30 o 4 6 0 50576.35 54569.07 851.82 o 6 6 0 9717.92 12481.55 291.19 o 8 6 0 33620.55 34755.30 566.61 o 10 6 0 11668.80 12264.99 243.94 o 12 6 0 216.35 210.88 90.94 o 14 6 0 586.05 687.76 131.71 o 16 6 0 890.33 1122.80 155.45 o 18 6 0 872.09 900.53 162.38 o 1 7 0 2102.70 2296.94 96.55 o 3 7 0 26286.29 26807.39 429.65 o 5 7 0 75027.38 77590.54 1207.38 o 7 7 0 7066.75 6237.94 130.11 o 9 7 0 45709.31 51792.17 830.98 o 11 7 0 21028.92 21566.30 432.36 o 13 7 0 129.07 128.60 75.86 o 15 7 0 6075.52 6321.78 287.89 o 17 7 0 1046.17 1426.10 174.57 o 0 8 0 6789.85 6143.65 252.55 o 2 8 0 51144.65 55134.88 963.77 o 4 8 0 22714.11 20493.58 399.60 o 6 8 0 1110.33 1995.62 116.55 o 8 8 0 41.62 0.00 28.95 o 10 8 0 6524.51 6148.41 178.37 o 12 8 0 11536.64 10819.21 296.31 o 14 8 0 18645.11 20487.98 626.63 o 16 8 0 1826.03 2182.65 192.94 o 18 8 0 78.05 235.22 141.92 o 1 9 0 19239.62 20588.57 428.00 o 3 9 0 2061.75 1958.35 64.10 o 5 9 0 2002.69 1678.14 58.41 o 7 9 0 1194.34 1321.00 59.28 o 9 9 0 3491.57 3571.30 110.00 o 11 9 0 413.81 661.65 68.40 o 13 9 0 0.44 58.05 73.34 o 15 9 0 134.46 204.57 120.59 o 17 9 0 1317.28 1691.64 184.17 o 0 10 0 52645.96 55939.65 1366.24 o 2 10 0 17440.96 19568.10 412.27 o 4 10 0 2422.67 2782.35 84.65 o 6 10 0 12665.65 14742.83 260.32 o 8 10 0 37.17 23.57 32.67 o 10 10 0 148.43 149.95 42.57 o 12 10 0 5896.71 6160.83 208.26 o 14 10 0 10412.05 11211.35 404.19 o 16 10 0 1261.88 1616.23 176.32 o 18 10 0 159.25 172.47 192.18 o 1 11 0 2292.86 2084.31 76.55 o 3 11 0 21719.34 21674.08 503.21 o 5 11 0 31313.99 33189.21 605.83 o 7 11 0 36379.45 37719.51 854.61 o 9 11 0 42968.02 43361.32 707.88 o 11 11 0 1061.73 864.89 76.12 o 13 11 0 2228.79 1806.81 125.51 o 15 11 0 1.77 33.27 114.77 o 17 11 0 1937.79 1695.10 187.28 o 0 12 0 105023.18 117288.23 2831.63 o 2 12 0 29632.09 32217.06 663.25 o 4 12 0 13595.78 13227.65 314.38 o 6 12 0 359.21 246.60 36.53 o 8 12 0 139.40 90.56 39.07 o 10 12 0 7183.25 7770.66 236.44 o 12 12 0 7911.59 9162.58 273.25 o 14 12 0 872.15 1031.03 151.02 o 16 12 0 656.30 806.77 146.45 o 1 13 0 3627.28 3615.43 113.00 o 3 13 0 54.60 85.58 40.79 o 5 13 0 3731.40 4331.21 194.00 o 7 13 0 224.89 243.42 48.36 o 9 13 0 751.16 834.16 59.75 o 11 13 0 260.19 127.98 64.51 o 13 13 0 175.06 0.00 76.76 o 15 13 0 38.22 0.00 141.67 o 17 13 0 4.41 79.28 128.75 o 0 14 0 5448.08 4619.23 160.49 o 2 14 0 16301.27 17817.68 391.65 o 4 14 0 952.07 1235.62 78.40 o 6 14 0 8624.25 8807.64 207.31 o 8 14 0 776.47 763.24 58.44 o 10 14 0 4608.80 4322.25 145.97 o 12 14 0 12068.80 12226.21 436.74 o 14 14 0 712.23 764.05 130.24 o 16 14 0 1762.13 2279.47 202.95 o 1 15 0 221.30 358.90 46.91 o 3 15 0 11949.72 12964.16 304.16 o 5 15 0 60274.47 63128.14 2012.21 o 7 15 0 31221.20 31462.03 593.54 o 9 15 0 10611.65 10651.54 220.41 o 11 15 0 3.74 0.00 60.42 o 13 15 0 48.83 0.00 76.66 o 15 15 0 171.28 188.79 124.53 o 0 16 0 15657.17 14914.66 414.37 o 2 16 0 7409.75 7854.42 206.19 o 4 16 0 3697.47 4119.86 367.83 o 6 16 0 474.79 538.96 69.26 o 8 16 0 108.93 52.97 53.81 o 10 16 0 439.96 436.22 73.00 o 12 16 0 7480.62 7766.58 218.36 o 14 16 0 4273.76 5144.70 213.56 o 16 16 0 67.93 161.38 194.65 o 1 17 0 7053.90 7303.93 168.00 o 3 17 0 5390.79 5912.47 176.28 o 5 17 0 743.05 810.09 82.88 o 7 17 0 85.18 128.39 61.80 o 9 17 0 322.03 175.35 70.81 o 11 17 0 3056.92 3434.04 206.18 o 13 17 0 1312.60 1191.01 148.09 o 15 17 0 64.39 269.79 200.80 o 0 18 0 7577.93 7017.81 233.01 o 2 18 0 26783.40 26565.79 1049.59 o 4 18 0 17172.54 16174.88 454.63 o 6 18 0 998.73 734.29 81.15 o 8 18 0 11538.80 12336.47 320.56 o 10 18 0 2212.63 2199.52 250.08 o 12 18 0 3167.53 3273.72 205.52 o 14 18 0 3659.89 4113.89 244.88 o 1 19 0 3775.58 3532.16 110.06 o 3 19 0 8076.38 8678.83 263.69 o 5 19 0 11773.33 12269.11 311.47 o 7 19 0 2723.96 3122.06 145.49 o 9 19 0 8307.47 7987.43 272.47 o 11 19 0 3344.13 3327.04 210.11 o 13 19 0 73.68 0.00 114.25 o 15 19 0 914.77 439.80 215.59 o 0 20 0 36.58 96.48 82.54 o 2 20 0 1314.73 1275.20 91.52 o 4 20 0 153.16 97.61 64.22 o 6 20 0 298.26 270.54 75.76 o 8 20 0 1198.67 1034.82 105.34 o 10 20 0 4074.10 4462.20 284.58 o 12 20 0 706.99 701.64 137.86 o 14 20 0 65.36 64.94 137.12 o 1 21 0 1314.39 1500.17 98.17 o 3 21 0 4625.63 4470.62 163.84 o 5 21 0 3330.78 3324.93 154.58 o 7 21 0 10350.35 10954.79 303.40 o 9 21 0 1987.32 1940.66 167.55 o 11 21 0 1240.75 1178.31 150.69 o 13 21 0 140.15 0.00 137.36 o 0 22 0 6454.32 5876.32 343.71 o 2 22 0 9166.75 9733.85 333.19 o 4 22 0 21118.86 20705.87 636.67 o 6 22 0 7004.21 6938.89 274.25 o 8 22 0 1687.32 1881.76 134.57 o 10 22 0 3837.07 4013.93 227.99 o 12 22 0 3285.34 3511.70 538.97 o 14 22 0 1958.56 1901.09 199.75 o 1 23 0 5015.94 5318.37 233.79 o 3 23 0 11854.69 12630.94 411.16 o 5 23 0 2601.57 2825.96 396.07 o 7 23 0 2805.27 3099.40 551.29 o 9 23 0 6955.65 7034.04 300.76 o 11 23 0 552.50 221.79 203.27 o 13 23 0 108.59 0.00 140.10 o 0 24 0 508.50 678.79 170.01 o 2 24 0 153.83 33.99 94.15 o 4 24 0 35.98 90.07 101.87 o 6 24 0 389.12 348.70 110.94 o 8 24 0 177.45 239.78 113.57 o 10 24 0 299.64 52.97 166.31 o 12 24 0 156.82 0.00 178.63 o 1 25 0 1.18 0.00 101.04 o 3 25 0 2000.05 1723.20 162.90 o 5 25 0 310.12 335.10 113.76 o 7 25 0 7868.63 7952.06 610.42 o 9 25 0 5270.14 5028.75 373.28 o 11 25 0 615.27 459.51 210.66 o 0 26 0 32588.87 31583.05 1230.70 o 2 26 0 8110.89 8035.49 313.16 o 4 26 0 861.25 794.24 218.67 o 6 26 0 513.09 465.18 128.21 o 8 26 0 117.10 22.17 172.47 o 10 26 0 580.62 596.26 215.59 o 1 27 0 715.71 610.34 131.08 o 3 27 0 863.71 982.11 144.94 o 5 27 0 4548.72 4763.81 245.63 o 7 27 0 2202.94 2619.78 527.27 o 9 27 0 39.39 0.00 176.17 o 11 27 0 458.90 369.58 218.05 o 0 28 0 49.52 0.00 145.37 o 2 28 0 165.80 87.98 119.50 o 4 28 0 84.78 0.00 108.24 o 6 28 0 46.45 0.00 112.44 o 8 28 0 54.35 0.00 176.17 o 10 28 0 103.72 22.17 200.80 o 1 29 0 23.58 69.73 114.95 o 3 29 0 1915.43 2167.93 190.34 o 5 29 0 4540.08 4213.77 357.26 o 7 29 0 2470.54 2551.32 400.99 o 9 29 0 388.59 416.39 224.21 o 0 30 0 4913.27 4931.43 362.19 o 2 30 0 2671.32 2914.63 213.86 o 4 30 0 1070.31 767.16 149.34 o 6 30 0 145.55 229.64 140.44 o 8 30 0 1085.41 937.50 253.78 o 1 31 0 3.24 110.89 129.25 o 3 31 0 222.11 157.84 129.36 o 5 31 0 185.68 153.38 166.93 o 0 32 0 46.67 0.00 162.62 o 2 32 0 852.71 756.50 157.22 o 4 32 0 1289.20 1210.82 178.01 o 1 33 0 156.58 0.00 127.51 o -19 1 1 159.89 198.89 133.07 o -17 1 1 1272.54 1132.55 154.58 o -15 1 1 23.87 0.00 92.29 o -13 1 1 9216.44 8434.60 214.27 o -11 1 1 3874.05 3804.65 205.07 o -9 1 1 9771.36 11274.88 269.77 o -7 1 1 22696.08 23295.06 350.00 o -5 1 1 39836.77 43485.45 766.67 o -3 1 1 3911.97 2981.83 110.96 o 1 1 1 19625.59 21608.06 383.10 o 3 1 1 215494.61 254039.02 3895.43 o 5 1 1 26001.25 24992.38 455.49 o 7 1 1 22542.52 25155.17 414.33 o 9 1 1 4851.86 5815.94 118.18 o 11 1 1 3222.92 2803.75 231.60 o 13 1 1 145.12 41.78 103.49 o 15 1 1 3475.83 3556.30 220.82 o 17 1 1 2076.48 1927.37 195.53 o -18 2 1 913.65 1191.80 167.61 o -16 2 1 3509.13 3512.83 216.90 o -14 2 1 23386.68 25195.69 764.41 o -12 2 1 544.76 706.29 61.96 o -10 2 1 3078.25 2665.13 72.58 o -8 2 1 1951.78 1457.92 77.21 o -6 2 1 25356.03 24681.00 400.04 o -4 2 1 323366.72 359896.94 5507.66 o -2 2 1 193593.27 228009.83 3869.48 o 0 2 1 106752.62 114933.47 2619.38 o 2 2 1 2048.46 1888.07 40.28 o 4 2 1 706.78 556.99 32.66 o 6 2 1 27781.87 32204.00 720.06 o 8 2 1 5410.50 6116.76 164.83 o 10 2 1 10884.20 11506.00 201.43 o 12 2 1 42153.58 40920.29 1101.72 o 14 2 1 7280.10 7962.42 326.21 o 16 2 1 693.10 795.12 144.22 o 18 2 1 101.80 61.60 131.54 o -19 3 1 141.73 43.97 135.20 o -17 3 1 0.80 0.00 108.45 o -15 3 1 27.97 0.00 88.57 o -13 3 1 0.27 0.00 62.08 o -11 3 1 4297.42 3687.12 116.90 o -9 3 1 35930.06 33806.81 940.22 o -7 3 1 42231.66 54466.85 857.68 o -5 3 1 28949.97 32197.46 561.79 o -3 3 1 29979.31 43276.44 1185.99 o -1 3 1 3021.58 3966.57 77.44 o 1 3 1 4132.64 2649.19 66.33 o 3 3 1 50773.35 58253.52 1191.07 o 5 3 1 69483.84 77139.70 1198.15 o 7 3 1 59205.39 67309.04 1462.31 o 9 3 1 5.50 99.59 37.56 o 11 3 1 248.98 117.20 46.96 o 13 3 1 18.07 0.00 126.89 o 15 3 1 146.97 0.00 110.54 o 17 3 1 579.18 900.29 306.14 o -18 4 1 235.68 163.05 122.79 o -16 4 1 327.11 269.04 115.61 o -14 4 1 128.82 72.70 74.42 o -12 4 1 8.70 0.00 44.51 o -10 4 1 1.76 50.14 31.02 o -8 4 1 2859.34 4200.88 104.10 o -6 4 1 5396.20 5256.41 153.23 o -4 4 1 31152.63 38644.55 989.73 o -2 4 1 1028.18 1996.85 98.46 o 0 4 1 19266.11 18793.21 522.24 o 2 4 1 225652.30 261902.64 4014.14 o 4 4 1 5332.66 4028.68 92.05 o 6 4 1 15099.68 14737.50 253.79 o 8 4 1 7092.03 6574.30 137.85 o 10 4 1 8402.30 9760.27 223.79 o 12 4 1 633.27 574.08 113.38 o 14 4 1 7645.13 7751.54 320.56 o 16 4 1 4.30 1.63 114.49 o 18 4 1 97.90 127.11 138.84 o -19 5 1 1742.97 1852.83 274.72 o -17 5 1 392.69 565.16 173.70 o -15 5 1 214.58 268.37 113.96 o -13 5 1 103.51 0.00 58.42 o -11 5 1 2527.14 3009.21 95.01 o -9 5 1 80760.20 90440.08 1416.01 o -7 5 1 40002.71 39936.67 639.05 o -5 5 1 23466.86 25549.25 466.06 o -3 5 1 23506.77 29059.51 557.63 o -1 5 1 71720.46 84793.36 1463.17 o 1 5 1 209405.80 228311.33 3500.87 o 3 5 1 522.26 290.71 20.27 o 5 5 1 21150.67 24037.91 391.01 o 7 5 1 55513.80 55758.14 882.03 o 9 5 1 22064.59 20516.79 354.44 o 11 5 1 3270.81 3460.83 125.19 o 13 5 1 1747.14 1610.08 157.41 o 15 5 1 638.25 850.91 141.70 o 17 5 1 2495.34 3267.18 340.63 o -18 6 1 1819.94 2040.25 196.40 o -16 6 1 39.21 47.59 106.76 o -14 6 1 6594.73 6243.41 216.03 o -12 6 1 29124.27 30609.87 826.84 o -10 6 1 5117.91 5429.97 128.16 o -8 6 1 41463.75 42534.15 1362.07 o -6 6 1 30892.21 33982.82 894.01 o -4 6 1 21867.68 21969.85 355.97 o -2 6 1 35635.38 35499.40 709.74 o 0 6 1 192975.48 225505.52 3863.81 o 2 6 1 42.52 92.83 14.07 o 4 6 1 3.62 34.46 17.02 o 6 6 1 92.17 47.81 41.66 o 8 6 1 17767.98 19300.90 332.81 o 10 6 1 22403.97 22712.33 447.39 o 12 6 1 6646.17 7109.95 288.24 o 14 6 1 1313.62 1297.08 151.69 o 16 6 1 1715.62 1847.56 181.66 o 18 6 1 296.13 209.43 199.57 o -19 7 1 513.86 700.97 220.52 o -17 7 1 1352.31 1265.95 163.21 o -15 7 1 3.80 0.00 147.22 o -13 7 1 613.86 420.21 117.05 o -11 7 1 1531.43 1730.98 77.26 o -9 7 1 1912.07 2138.88 83.80 o -7 7 1 5949.84 5583.64 118.90 o -5 7 1 8546.83 8750.97 365.57 o -3 7 1 14506.24 15241.51 359.18 o -1 7 1 16950.58 21327.34 436.40 o 1 7 1 4388.59 3959.07 121.62 o 3 7 1 6447.15 6559.83 122.22 o 5 7 1 33268.61 35910.54 575.96 o 7 7 1 23.24 114.32 28.29 o 9 7 1 1450.99 1552.81 70.89 o 11 7 1 226.08 77.20 51.56 o 13 7 1 2032.48 2410.79 186.80 o 15 7 1 2089.04 2096.98 185.11 o 17 7 1 198.77 465.08 147.60 o -18 8 1 495.48 721.35 150.59 o -16 8 1 95.72 122.76 116.00 o -14 8 1 1276.25 1330.39 162.34 o -12 8 1 24666.11 24558.80 478.18 o -10 8 1 2453.25 2490.77 116.27 o -8 8 1 3191.53 2777.12 83.13 o -6 8 1 22699.38 26066.09 464.28 o -4 8 1 7588.42 8617.92 199.81 o -2 8 1 45111.40 50541.95 1004.46 o 0 8 1 19294.32 18481.52 338.68 o 2 8 1 1902.91 1820.51 57.94 o 4 8 1 4205.10 4623.15 98.83 o 6 8 1 12398.38 12809.06 228.52 o 8 8 1 230.31 344.79 39.56 o 10 8 1 15050.94 15085.71 320.34 o 12 8 1 6025.75 5361.87 236.48 o 14 8 1 2.74 0.00 103.12 o 16 8 1 456.30 598.79 190.33 o -17 9 1 2086.33 1930.01 186.32 o -15 9 1 173.06 211.17 113.26 o -13 9 1 5383.43 4426.70 178.57 o -11 9 1 15278.10 15906.79 294.40 o -9 9 1 36819.03 41395.15 673.95 o -7 9 1 42060.95 42975.64 689.56 o -5 9 1 50251.76 49593.16 879.40 o -3 9 1 114.82 130.38 26.03 o -1 9 1 3938.02 3741.62 99.91 o 1 9 1 33826.30 35433.39 631.44 o 3 9 1 46596.36 50827.12 799.99 o 5 9 1 40779.16 47419.63 754.64 o 7 9 1 18473.64 17985.26 312.99 o 9 9 1 14833.53 15727.50 286.02 o 11 9 1 1119.18 959.73 91.40 o 13 9 1 415.41 430.30 117.85 o 15 9 1 1724.97 1670.02 167.68 o 17 9 1 3208.09 4092.34 257.40 o -18 10 1 133.35 74.20 134.11 o -16 10 1 3996.48 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