#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2208435.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_2208435_Fobs loop_ _publ_author_name 'Zhou, An-Yu' 'Wang, Zuo-Xiang' 'Lan, Yan' 'Yuan, Lu-Tong' 'Liu, Chun-Yi' _publ_section_title ; Bis[4-(4-methoxyphenyl)-3-methyl-5-(2-pyridyl)-4H-1,2,4-triazole-\kN^1^]bis(salicylato-\kO)copper(II) methanol disolvate ; _journal_coeditor_code TK6302 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m591 _journal_page_last m592 _journal_volume 62 _journal_year 2006 _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 100.579 _cell_angle_gamma 90.000 _cell_length_a 8.6433 _cell_length_b 14.6382 _cell_length_c 17.7154 _exptl_crystal_F_000 974.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file tk6302Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 40920Bm in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 404.68 _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 10923.06 10464.22 18.00 o 4 0 0 11078.86 11852.28 101.59 o 6 0 0 1119.45 1089.74 34.84 o 8 0 0 212.65 326.56 69.72 o 1 1 0 20311.35 19700.80 210.22 o 2 1 0 3490.83 3425.77 94.25 o 3 1 0 608.49 640.08 61.27 o 4 1 0 1314.79 1244.96 65.27 o 5 1 0 266.22 248.08 36.01 o 6 1 0 152.21 147.34 41.33 o 7 1 0 402.54 376.96 22.05 o 8 1 0 7.68 11.35 3.88 o 9 1 0 86.18 161.59 40.67 o 10 1 0 5.26 13.79 29.93 o 0 2 0 4857.69 4973.40 74.12 o 1 2 0 5005.17 4757.64 100.45 o 2 2 0 280.90 325.02 28.61 o 3 2 0 952.09 1030.10 101.10 o 4 2 0 7585.11 6966.22 136.00 o 5 2 0 978.96 1251.70 62.37 o 6 2 0 71.81 80.46 16.11 o 7 2 0 81.77 80.89 8.10 o 8 2 0 1783.28 1818.50 81.95 o 9 2 0 74.10 75.98 20.34 o 10 2 0 118.77 139.82 66.64 o 1 3 0 39.47 49.00 8.28 o 2 3 0 18.21 26.31 49.66 o 3 3 0 7359.70 7071.83 43.03 o 4 3 0 3843.66 3824.59 44.76 o 5 3 0 89.32 97.45 11.73 o 6 3 0 65.04 85.11 24.71 o 7 3 0 615.19 538.06 8.32 o 8 3 0 129.58 152.20 44.30 o 9 3 0 996.13 804.44 224.22 o 10 3 0 14.03 61.18 52.77 o 0 4 0 6850.18 6688.45 43.37 o 1 4 0 866.12 830.33 28.15 o 2 4 0 5.97 24.42 13.36 o 3 4 0 634.18 599.61 21.15 o 4 4 0 1576.01 1677.82 99.35 o 5 4 0 2407.93 2296.58 71.86 o 6 4 0 49.37 36.73 21.71 o 7 4 0 125.66 239.93 73.17 o 8 4 0 378.82 333.12 6.44 o 9 4 0 16.53 21.39 59.55 o 10 4 0 41.71 28.50 9.94 o 1 5 0 8203.52 8208.97 284.50 o 2 5 0 211.51 302.24 35.75 o 3 5 0 5.78 14.55 10.17 o 4 5 0 1.96 27.51 31.83 o 5 5 0 3732.27 3453.29 24.40 o 6 5 0 14.63 25.25 39.17 o 7 5 0 57.45 87.18 48.25 o 8 5 0 7.78 21.01 48.97 o 9 5 0 143.67 137.26 10.17 o 10 5 0 0.05 5.78 11.95 o 0 6 0 2673.60 2783.81 95.39 o 1 6 0 1414.54 1511.71 20.85 o 2 6 0 1173.39 1232.45 53.24 o 3 6 0 5715.44 5164.87 56.27 o 4 6 0 890.55 895.30 50.69 o 5 6 0 501.96 463.94 65.58 o 6 6 0 106.12 108.23 51.98 o 7 6 0 769.61 800.63 84.48 o 8 6 0 168.72 191.67 36.94 o 9 6 0 7.66 52.46 54.06 o 1 7 0 8355.53 8210.91 190.74 o 2 7 0 606.16 585.79 39.82 o 3 7 0 636.55 593.71 16.68 o 4 7 0 48.43 68.00 75.02 o 5 7 0 2269.11 2188.87 55.74 o 6 7 0 468.16 436.99 9.26 o 7 7 0 55.65 136.55 32.90 o 8 7 0 47.55 38.02 23.08 o 9 7 0 53.36 57.44 8.74 o 0 8 0 4521.38 4331.22 96.80 o 1 8 0 21.83 29.55 14.06 o 2 8 0 2496.10 2399.85 139.26 o 3 8 0 105.36 114.68 37.12 o 4 8 0 2022.79 1896.37 203.21 o 5 8 0 96.24 119.22 7.45 o 6 8 0 243.64 205.72 38.10 o 7 8 0 99.63 110.29 15.33 o 8 8 0 298.52 379.93 38.77 o 9 8 0 8.24 17.76 6.20 o 1 9 0 993.72 1136.72 144.90 o 2 9 0 1147.48 1522.02 54.41 o 3 9 0 1679.11 1534.07 41.67 o 4 9 0 8.04 18.06 4.94 o 5 9 0 259.96 312.07 44.60 o 6 9 0 1633.28 1592.96 91.62 o 7 9 0 352.38 378.67 36.01 o 8 9 0 15.49 38.33 26.35 o 9 9 0 168.46 161.15 39.40 o 0 10 0 1695.64 1766.40 53.72 o 1 10 0 10.51 13.23 6.92 o 2 10 0 2844.01 2814.60 48.39 o 3 10 0 231.49 314.56 36.85 o 4 10 0 1482.42 1432.26 57.05 o 5 10 0 128.79 177.30 30.57 o 6 10 0 43.99 68.40 21.32 o 7 10 0 67.90 80.54 30.85 o 8 10 0 69.23 102.09 64.81 o 1 11 0 1366.07 1538.08 25.60 o 2 11 0 163.37 160.34 51.54 o 3 11 0 2112.00 2100.38 61.66 o 4 11 0 563.14 493.39 13.49 o 5 11 0 286.23 320.17 51.24 o 6 11 0 22.39 29.02 11.48 o 7 11 0 183.37 168.80 56.23 o 8 11 0 17.15 18.64 14.84 o 0 12 0 1121.22 1121.83 89.08 o 1 12 0 0.06 13.28 52.48 o 2 12 0 123.96 124.18 14.54 o 3 12 0 14.09 18.81 14.85 o 4 12 0 347.97 376.95 23.08 o 5 12 0 26.44 35.23 9.19 o 6 12 0 184.96 217.54 33.13 o 7 12 0 0.59 15.98 57.93 o 1 13 0 559.34 571.21 73.92 o 2 13 0 20.06 45.46 50.49 o 3 13 0 543.20 607.02 52.09 o 4 13 0 134.47 148.03 59.79 o 5 13 0 71.43 110.94 19.36 o 6 13 0 28.86 53.29 23.57 o 7 13 0 226.25 322.96 49.78 o 0 14 0 423.12 425.30 1.87 o 1 14 0 496.44 467.84 22.48 o 2 14 0 493.30 436.26 15.19 o 3 14 0 0.07 5.93 70.85 o 4 14 0 302.88 421.00 54.14 o 5 14 0 14.58 18.60 4.16 o 6 14 0 87.48 80.66 12.02 o 1 15 0 391.94 363.00 7.37 o 2 15 0 7.39 57.90 74.58 o 3 15 0 666.50 642.65 21.70 o 4 15 0 94.54 86.25 71.48 o 5 15 0 102.08 101.03 11.84 o 0 16 0 320.24 300.68 28.99 o 1 16 0 11.76 28.15 82.63 o 2 16 0 154.51 196.11 53.11 o 3 16 0 2.28 5.81 13.70 o 4 16 0 214.93 213.09 37.99 o 1 17 0 54.93 90.27 80.76 o 2 17 0 42.08 74.86 60.90 o 3 17 0 54.24 83.09 31.73 o 0 18 0 18.08 31.10 29.69 o -7 0 1 845.28 801.38 54.48 o -5 0 1 1141.25 1338.33 100.77 o -3 0 1 3663.64 3931.53 102.18 o -1 0 1 16885.02 16546.58 47.93 o 1 0 1 767.29 805.82 38.76 o 3 0 1 6204.27 5893.63 156.30 o 5 0 1 5512.58 5418.34 79.04 o 7 0 1 6.14 7.95 17.69 o 9 0 1 288.34 344.17 102.64 o -10 1 1 95.01 75.99 8.88 o -9 1 1 71.19 128.47 96.26 o -8 1 1 309.37 392.67 48.19 o -7 1 1 776.66 779.69 38.91 o -6 1 1 665.28 588.34 10.84 o -5 1 1 105.61 171.42 32.95 o -4 1 1 2754.12 2887.06 64.87 o -3 1 1 1228.96 1516.65 51.54 o -2 1 1 7098.50 7114.56 56.79 o -1 1 1 2310.29 2342.73 99.25 o 1 1 1 8186.85 7632.70 103.12 o 2 1 1 3027.59 2885.31 74.74 o 3 1 1 428.15 435.43 34.09 o 4 1 1 2926.56 2759.53 78.60 o 5 1 1 242.69 287.94 27.79 o 6 1 1 2368.07 2214.95 34.80 o 7 1 1 148.20 137.30 25.50 o 8 1 1 52.71 69.10 29.10 o 9 1 1 187.06 195.32 14.15 o 10 1 1 36.72 46.53 102.41 o -10 2 1 17.82 41.85 39.05 o -9 2 1 1005.39 874.00 30.55 o -8 2 1 589.74 535.78 51.56 o -7 2 1 1127.21 944.35 74.36 o -6 2 1 134.32 153.99 40.44 o -5 2 1 8.16 45.86 33.06 o -4 2 1 2696.29 2828.47 31.91 o -3 2 1 3294.30 3112.01 53.02 o -2 2 1 765.34 799.33 20.41 o -1 2 1 139.94 190.04 26.52 o 0 2 1 24.41 46.65 30.73 o 1 2 1 157.04 202.37 37.42 o 2 2 1 241.68 320.48 27.78 o 3 2 1 409.84 357.78 34.23 o 4 2 1 224.83 266.45 19.32 o 5 2 1 280.96 306.34 26.41 o 6 2 1 15.55 46.31 14.81 o 7 2 1 494.70 425.45 11.77 o 8 2 1 0.61 0.00 33.20 o 9 2 1 116.28 123.14 30.32 o 10 2 1 42.91 88.61 121.58 o -10 3 1 179.21 163.67 52.26 o -9 3 1 63.99 63.25 13.68 o -8 3 1 333.00 291.47 35.89 o -7 3 1 47.63 52.72 25.16 o -6 3 1 926.73 889.31 83.05 o -5 3 1 566.61 559.19 34.01 o -4 3 1 1092.92 1451.34 53.47 o -3 3 1 0.00 4.33 4.84 o -2 3 1 13393.03 13480.02 60.79 o -1 3 1 172.62 225.04 9.33 o 0 3 1 11248.27 10483.57 248.94 o 1 3 1 8798.47 9088.11 225.93 o 2 3 1 5157.94 5001.22 52.02 o 3 3 1 180.34 333.57 47.66 o 4 3 1 314.31 309.04 19.60 o 5 3 1 0.88 10.47 21.39 o 6 3 1 328.89 325.01 15.40 o 7 3 1 179.77 204.82 67.79 o 8 3 1 720.80 729.96 55.56 o 9 3 1 3.61 8.58 8.97 o 10 3 1 20.84 24.40 41.16 o -10 4 1 8.58 22.33 50.67 o -9 4 1 73.75 216.31 53.69 o -8 4 1 354.30 307.15 59.39 o -7 4 1 8.41 20.48 45.70 o -6 4 1 349.89 375.10 93.95 o -5 4 1 38.28 53.92 11.21 o -4 4 1 708.72 809.89 40.16 o -3 4 1 162.92 155.81 15.37 o -2 4 1 102.55 197.85 37.38 o -1 4 1 2959.75 3074.29 70.81 o 0 4 1 386.84 429.01 18.91 o 1 4 1 19842.07 19526.95 211.13 o 2 4 1 2488.99 2567.82 100.10 o 3 4 1 1275.73 1320.57 28.69 o 4 4 1 1355.05 1373.55 151.26 o 5 4 1 1711.82 1840.46 39.29 o 6 4 1 32.19 40.92 23.42 o 7 4 1 78.92 92.29 27.70 o 8 4 1 3.92 47.95 50.77 o 9 4 1 304.47 337.61 47.00 o 10 4 1 6.87 20.85 76.67 o -10 5 1 426.02 497.09 74.46 o -9 5 1 29.74 102.13 42.21 o -8 5 1 697.10 707.98 45.88 o -7 5 1 115.19 122.92 30.04 o -6 5 1 524.34 587.44 42.69 o -5 5 1 294.68 321.75 30.86 o -4 5 1 577.77 564.19 26.12 o -3 5 1 275.55 292.13 38.06 o -2 5 1 4919.51 4639.71 127.42 o -1 5 1 385.79 472.49 50.90 o 0 5 1 5590.93 5272.60 48.68 o 1 5 1 3666.41 3563.92 138.65 o 2 5 1 3946.28 4245.09 70.80 o 3 5 1 184.95 213.46 24.53 o 4 5 1 3460.55 3239.10 34.19 o 5 5 1 85.53 93.31 15.05 o 6 5 1 112.48 138.88 37.07 o 7 5 1 75.19 98.63 21.23 o 8 5 1 620.27 541.64 56.64 o 9 5 1 39.54 43.69 7.53 o -9 6 1 670.33 694.05 57.57 o -8 6 1 14.68 41.04 32.59 o -7 6 1 23.79 70.72 80.64 o -6 6 1 0.85 5.32 24.44 o -5 6 1 568.21 617.38 61.40 o -4 6 1 78.79 216.73 33.01 o -3 6 1 3572.59 3397.35 120.01 o -2 6 1 99.52 159.62 32.53 o -1 6 1 1085.79 1331.91 59.05 o 0 6 1 3679.33 3655.47 79.02 o 1 6 1 10946.96 10577.22 265.34 o 2 6 1 48.62 47.98 11.01 o 3 6 1 212.73 193.64 12.57 o 4 6 1 2.46 5.63 32.29 o 5 6 1 4082.99 3848.90 172.75 o 6 6 1 29.75 45.81 11.51 o 7 6 1 677.25 603.54 41.01 o 8 6 1 0.00 9.80 26.20 o 9 6 1 147.69 141.96 5.27 o -9 7 1 111.64 109.39 37.55 o -8 7 1 124.23 199.70 41.15 o -7 7 1 84.25 183.35 54.77 o -6 7 1 379.30 452.17 50.92 o -5 7 1 23.80 79.48 12.13 o -4 7 1 638.79 615.78 25.92 o -3 7 1 405.77 494.96 39.35 o -2 7 1 4421.52 4377.56 131.02 o -1 7 1 9.11 28.08 29.19 o 0 7 1 4919.05 4674.30 63.22 o 1 7 1 34.11 64.91 25.64 o 2 7 1 393.38 461.17 49.21 o 3 7 1 653.92 680.16 22.92 o 4 7 1 2771.60 2783.10 51.85 o 5 7 1 409.74 385.26 24.04 o 6 7 1 67.09 58.37 21.71 o 7 7 1 13.47 44.97 61.45 o 8 7 1 288.53 299.62 15.84 o 9 7 1 0.52 23.14 59.67 o -9 8 1 166.05 191.51 42.96 o -8 8 1 40.69 65.67 52.12 o -7 8 1 602.56 582.30 65.88 o -6 8 1 282.49 252.35 27.81 o -5 8 1 2118.78 2055.84 54.53 o -4 8 1 189.49 271.05 30.80 o -3 8 1 669.39 739.23 49.23 o -2 8 1 17.64 33.78 24.98 o -1 8 1 6010.03 5465.41 66.23 o 0 8 1 25.64 34.33 28.34 o 1 8 1 5072.70 4896.53 54.96 o 2 8 1 3903.07 3796.22 46.74 o 3 8 1 1662.89 1766.64 35.83 o 4 8 1 215.42 376.96 54.84 o 5 8 1 1688.64 1824.83 43.89 o 6 8 1 342.15 319.64 48.96 o 7 8 1 123.92 245.33 88.05 o 8 8 1 16.80 39.63 22.68 o 9 8 1 332.34 441.17 66.71 o -9 9 1 3.67 9.66 15.56 o -8 9 1 196.79 179.27 13.12 o -7 9 1 30.13 45.32 18.70 o -6 9 1 233.16 267.01 28.18 o -5 9 1 588.43 696.94 42.22 o -4 9 1 490.14 484.90 69.11 o -3 9 1 53.90 85.40 26.28 o -2 9 1 650.67 639.70 42.60 o -1 9 1 2.54 7.81 24.14 o 0 9 1 721.20 778.38 43.63 o 1 9 1 2.06 15.04 16.68 o 2 9 1 605.62 680.10 52.24 o 3 9 1 3.62 47.43 52.39 o 4 9 1 692.73 685.09 28.32 o 5 9 1 298.93 308.07 18.47 o 6 9 1 470.15 480.74 28.53 o 7 9 1 23.41 38.08 19.68 o 8 9 1 158.75 253.48 66.96 o -8 10 1 6.36 23.31 72.99 o -7 10 1 93.59 80.23 32.06 o -6 10 1 123.51 146.97 33.85 o -5 10 1 933.68 824.76 21.57 o -4 10 1 32.18 42.55 34.70 o -3 10 1 1589.45 1496.36 74.85 o -2 10 1 204.44 200.93 19.49 o -1 10 1 549.73 519.36 48.43 o 0 10 1 3.17 6.11 4.69 o 1 10 1 1179.81 1279.24 36.74 o 2 10 1 74.73 99.83 24.58 o 3 10 1 1413.91 1307.87 163.80 o 4 10 1 174.38 192.82 27.59 o 5 10 1 3.84 5.52 7.15 o 6 10 1 7.17 26.41 39.41 o 7 10 1 301.26 342.51 43.72 o 8 10 1 43.87 85.23 56.19 o -8 11 1 55.40 76.78 36.85 o -7 11 1 6.95 34.09 23.28 o -6 11 1 15.09 18.90 28.12 o -5 11 1 160.83 202.60 45.38 o -4 11 1 1037.12 935.13 39.54 o -3 11 1 16.54 29.52 23.34 o -2 11 1 131.28 128.76 10.27 o -1 11 1 24.81 33.81 13.33 o 0 11 1 1459.59 1622.68 60.63 o 1 11 1 65.34 130.84 46.81 o 2 11 1 1125.87 1019.12 54.77 o 3 11 1 59.12 111.02 12.96 o 4 11 1 792.51 690.23 83.25 o 5 11 1 23.76 27.00 19.68 o 6 11 1 386.82 404.95 53.85 o 7 11 1 15.36 67.68 79.26 o 8 11 1 117.53 135.30 56.00 o -7 12 1 70.93 70.26 13.20 o -6 12 1 26.21 35.35 37.27 o -5 12 1 598.20 506.96 17.57 o -4 12 1 1.41 13.14 16.28 o -3 12 1 335.65 384.27 17.77 o -2 12 1 232.08 297.40 47.41 o -1 12 1 134.84 144.59 35.21 o 0 12 1 99.42 117.36 12.47 o 1 12 1 269.15 243.59 9.65 o 2 12 1 209.05 250.27 29.70 o 3 12 1 329.07 382.07 22.98 o 4 12 1 120.15 122.01 15.47 o 5 12 1 383.04 381.56 30.20 o 6 12 1 14.77 13.76 1.93 o 7 12 1 25.98 83.54 93.60 o -7 13 1 7.56 7.92 5.11 o -6 13 1 544.97 500.37 19.85 o -5 13 1 28.83 41.39 32.19 o -4 13 1 471.68 421.31 19.73 o -3 13 1 78.80 69.39 15.11 o -2 13 1 15.13 46.53 32.81 o -1 13 1 530.78 425.59 82.25 o 0 13 1 1331.62 1610.10 52.61 o 1 13 1 47.28 70.24 51.91 o 2 13 1 164.10 195.03 39.16 o 3 13 1 5.84 24.53 11.16 o 4 13 1 583.78 516.00 18.94 o 5 13 1 5.03 21.88 13.53 o 6 13 1 161.21 247.34 41.76 o 7 13 1 34.34 40.49 38.89 o -6 14 1 6.39 24.17 23.54 o -5 14 1 175.96 245.71 33.46 o -4 14 1 10.34 20.15 23.39 o -3 14 1 645.89 579.39 27.71 o -2 14 1 9.06 24.55 13.32 o -1 14 1 1142.55 1004.84 23.97 o 0 14 1 63.53 96.92 38.25 o 1 14 1 396.06 462.14 59.75 o 2 14 1 151.17 188.24 26.54 o 3 14 1 1147.19 1007.26 31.56 o 4 14 1 23.90 40.41 15.13 o 5 14 1 148.44 210.72 27.08 o 6 14 1 2.82 10.81 56.96 o -5 15 1 3.09 12.95 11.54 o -4 15 1 234.37 267.06 52.61 o -3 15 1 5.44 6.31 28.38 o -2 15 1 180.76 343.44 78.01 o -1 15 1 7.34 21.51 23.57 o 0 15 1 325.38 390.99 25.53 o 1 15 1 25.43 54.30 30.93 o 2 15 1 382.17 418.15 67.53 o 3 15 1 84.46 93.77 27.73 o 4 15 1 622.52 559.61 37.68 o 5 15 1 0.01 6.58 13.33 o -4 16 1 14.25 19.38 32.67 o -3 16 1 166.20 156.88 43.37 o -2 16 1 56.52 62.35 8.77 o -1 16 1 182.35 256.91 66.92 o 0 16 1 17.25 18.65 5.12 o 1 16 1 282.85 311.79 50.06 o 2 16 1 26.52 39.96 92.96 o 3 16 1 219.67 201.15 32.96 o 4 16 1 9.59 22.26 22.17 o -3 17 1 3.11 10.26 21.17 o -2 17 1 15.13 30.21 65.48 o -1 17 1 3.88 16.62 40.56 o 0 17 1 227.12 229.45 68.51 o 1 17 1 45.38 44.63 52.25 o 2 17 1 87.42 71.48 10.87 o 3 17 1 6.69 7.73 5.13 o 0 18 1 10.41 13.45 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