#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:20:17 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180851 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/82/2018265.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_2018265_Fobs loop_ _publ_author_name 'Yu, Fan' _publ_section_title ; In situ synthesis of mononuclear copper(II) complexes of the new tridentate ligand bis[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]amine ; _journal_coeditor_code YF3005 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m331 _journal_page_last m334 _journal_volume 67 _journal_year 2011 _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 105.938 _cell_angle_gamma 90.000 _cell_length_a 37.5737 _cell_length_b 8.5769 _cell_length_c 15.6610 _exptl_crystal_F_000 2440.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file yf3005Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 476.65 _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 6 0 0 44524.33 51146.15 702.91 o 8 0 0 68852.71 72415.44 974.14 o 26 0 0 47845.36 47677.65 1504.38 o 28 0 0 120.03 469.80 716.58 o 30 0 0 22512.31 22184.44 1244.66 o 32 0 0 9679.08 9637.84 1053.28 o 34 0 0 2399.66 2629.61 930.26 o 36 0 0 2414.71 3389.36 979.90 o 38 0 0 1312.58 559.74 886.37 o 40 0 0 59.03 141.91 635.04 o 42 0 0 1275.69 1217.27 690.93 o 44 0 0 5289.72 5280.09 1112.28 o 1 1 0 73697.74 83527.97 314.45 o 3 1 0 5096.73 4898.65 118.84 o 5 1 0 21041.31 20796.22 316.97 o 7 1 0 2943.22 3777.79 293.43 o 9 1 0 12666.28 13348.79 592.11 o 21 1 0 2476.28 3093.66 630.96 o 23 1 0 4311.48 3119.56 679.17 o 25 1 0 19628.00 17729.81 736.64 o 27 1 0 1809.14 2032.22 561.46 o 29 1 0 1550.24 1600.59 573.07 o 31 1 0 2071.92 2272.25 585.80 o 33 1 0 250.94 912.68 589.53 o 35 1 0 38.20 1135.28 608.73 o 37 1 0 3943.27 3231.26 692.65 o 39 1 0 3427.23 3140.77 492.67 o 41 1 0 1177.27 1099.06 565.93 o 43 1 0 1841.54 2444.88 616.95 o 0 2 0 61283.33 61971.89 494.30 o 2 2 0 33148.57 38831.36 251.32 o 4 2 0 15461.16 17785.43 173.10 o 6 2 0 120089.02 127711.85 1154.83 o 8 2 0 53169.57 55265.17 705.56 o 10 2 0 579.35 541.77 281.11 o 12 2 0 38696.41 37016.19 622.78 o 14 2 0 1463.51 1520.66 317.93 o 16 2 0 17084.41 16334.27 555.33 o 18 2 0 2185.79 2243.98 567.65 o 20 2 0 1582.44 1466.97 565.49 o 22 2 0 794.86 1036.88 458.77 o 24 2 0 3126.46 3049.59 703.99 o 26 2 0 1028.32 1416.79 516.08 o 28 2 0 213.67 1156.24 582.73 o 30 2 0 3954.78 4609.78 666.66 o 32 2 0 5104.18 4798.42 657.70 o 34 2 0 897.60 1093.78 621.16 o 36 2 0 1013.51 1542.51 994.29 o 38 2 0 565.19 638.07 498.24 o 40 2 0 67.99 525.60 534.99 o 42 2 0 16.73 231.85 504.10 o 1 3 0 58933.66 57460.70 307.50 o 3 3 0 121.18 273.77 82.13 o 5 3 0 39450.89 40935.21 266.36 o 7 3 0 11334.86 12063.71 221.75 o 9 3 0 8780.50 9070.35 248.40 o 11 3 0 24157.91 23339.16 737.44 o 13 3 0 3028.82 2655.51 459.73 o 15 3 0 2744.75 3082.15 553.26 o 17 3 0 33396.47 33326.66 1071.27 o 21 3 0 8190.51 8475.20 749.67 o 23 3 0 640.82 720.83 482.66 o 25 3 0 18165.43 16318.71 1068.39 o 27 3 0 4360.01 3349.07 890.69 o 29 3 0 6271.91 6111.06 954.72 o 31 3 0 1402.04 1696.48 818.74 o 33 3 0 697.51 162.46 560.40 o 35 3 0 57.91 -25.71 573.30 o 37 3 0 4301.86 4787.06 497.39 o 39 3 0 1413.26 1400.90 461.53 o 41 3 0 1112.51 1348.19 495.41 o 0 4 0 37578.68 37284.89 335.15 o 2 4 0 10145.50 9670.08 187.70 o 4 4 0 5195.12 5197.32 110.59 o 6 4 0 4852.40 4732.32 110.86 o 8 4 0 29994.79 30009.82 472.92 o 10 4 0 10696.68 11284.52 229.84 o 12 4 0 81047.74 77266.01 1273.44 o 14 4 0 1026.37 1379.92 492.11 o 16 4 0 3228.41 3547.64 612.98 o 18 4 0 3399.23 3284.32 738.88 o 20 4 0 112.65 181.30 665.50 o 22 4 0 25032.93 23561.29 821.71 o 24 4 0 29174.38 29531.31 927.69 o 26 4 0 7338.03 7306.74 664.25 o 28 4 0 5373.92 4894.87 509.26 o 30 4 0 349.43 624.56 425.04 o 32 4 0 731.86 1129.55 401.04 o 34 4 0 4656.04 4084.55 475.37 o 36 4 0 5.20 147.97 436.84 o 38 4 0 11124.06 11528.11 629.57 o 40 4 0 137.97 233.27 553.72 o 1 5 0 17564.38 17737.33 255.92 o 3 5 0 13411.94 13661.17 290.57 o 5 5 0 6966.35 7203.16 105.76 o 7 5 0 8703.42 8541.89 132.58 o 9 5 0 150.89 203.60 116.38 o 11 5 0 10388.14 10491.74 232.27 o 13 5 0 31005.33 30040.17 468.55 o 15 5 0 810.03 785.12 243.45 o 17 5 0 3866.33 3727.74 461.97 o 19 5 0 1662.57 1656.91 741.04 o 21 5 0 293.46 470.04 382.78 o 23 5 0 6719.14 7517.50 445.70 o 25 5 0 3372.64 3832.95 377.34 o 27 5 0 174.65 -134.63 339.91 o 29 5 0 1330.06 1488.67 379.13 o 31 5 0 4466.81 4105.53 447.29 o 33 5 0 904.22 926.34 418.53 o 35 5 0 488.63 395.25 429.48 o 37 5 0 450.95 715.99 464.21 o 39 5 0 203.02 271.36 494.99 o 0 6 0 1382.38 1354.02 626.65 o 2 6 0 109.94 179.78 61.78 o 4 6 0 155.81 92.33 189.47 o 6 6 0 932.79 1318.89 268.40 o 8 6 0 2007.63 1780.50 216.57 o 10 6 0 35.13 146.43 137.60 o 12 6 0 12.39 323.07 183.54 o 14 6 0 589.81 895.26 220.21 o 16 6 0 2100.74 2366.45 361.69 o 18 6 0 6282.41 5988.92 421.84 o 20 6 0 20.89 498.17 306.33 o 22 6 0 1416.60 1328.62 313.94 o 24 6 0 4434.09 4284.78 378.48 o 26 6 0 769.63 1093.89 433.58 o 28 6 0 1454.45 1541.20 476.46 o 30 6 0 374.91 67.93 466.31 o 32 6 0 19.72 179.69 490.70 o 34 6 0 143.27 394.53 543.67 o 36 6 0 102.47 -140.34 548.48 o 1 7 0 8050.16 8429.97 638.11 o 3 7 0 64.80 179.48 406.82 o 5 7 0 8960.38 8637.44 517.76 o 7 7 0 47.70 -126.71 496.97 o 9 7 0 448.81 272.90 402.53 o 11 7 0 1165.34 1092.35 420.24 o 13 7 0 14009.94 13845.90 574.76 o 15 7 0 1666.54 2031.53 424.01 o 17 7 0 10577.93 10120.02 572.46 o 19 7 0 254.81 1040.97 462.09 o 21 7 0 4300.49 3771.37 428.28 o 23 7 0 4064.86 4385.85 442.89 o 25 7 0 6476.85 6692.01 574.13 o 27 7 0 424.44 597.66 503.77 o 29 7 0 3569.09 3775.38 697.44 o 31 7 0 1426.13 1634.60 1028.82 o 33 7 0 639.21 1384.95 1057.60 o 0 8 0 16310.26 18120.95 1154.01 o 2 8 0 1565.11 1762.32 542.05 o 4 8 0 62.04 662.55 555.61 o 6 8 0 631.38 720.48 509.97 o 8 8 0 34.45 244.79 501.48 o 10 8 0 61.71 -206.16 519.87 o 12 8 0 25413.79 23852.65 1160.12 o 14 8 0 12359.51 12047.95 669.99 o 16 8 0 4152.76 4658.62 522.53 o 18 8 0 2470.62 2592.07 517.63 o 20 8 0 31.65 611.21 484.95 o 22 8 0 33.04 365.78 613.49 o 24 8 0 910.84 1303.61 637.95 o 26 8 0 3619.60 3590.88 752.55 o 28 8 0 69.84 256.16 691.07 o 1 9 0 864.71 1427.19 598.99 o 3 9 0 1005.67 1514.90 658.30 o 5 9 0 795.63 1318.04 852.56 o 7 9 0 346.25 -183.46 816.58 o 9 9 0 242.13 300.46 575.63 o 11 9 0 365.42 552.54 841.76 o 13 9 0 1654.70 1906.56 962.63 o 15 9 0 541.76 548.23 884.21 o 17 9 0 42.99 1289.99 998.61 o 19 9 0 0.76 253.25 783.49 o 21 9 0 373.07 958.88 672.27 o 23 9 0 26.23 295.74 697.13 o 0 10 0 1505.80 1117.32 969.11 o 2 10 0 634.60 733.85 663.88 o 4 10 0 78.45 287.78 902.20 o 6 10 0 535.95 730.25 956.16 o 8 10 0 704.46 925.22 966.95 o 10 10 0 328.77 225.91 936.73 o 12 10 0 11.67 597.87 978.46 o 14 10 0 139.68 413.69 1015.15 o -43 1 1 985.26 1305.17 499.77 o -41 1 1 15.81 401.99 527.83 o -39 1 1 3966.50 3416.52 483.80 o -37 1 1 59.30 -46.79 474.10 o -35 1 1 833.36 1077.65 470.97 o -33 1 1 16743.45 15388.70 578.42 o -31 1 1 5808.83 5477.46 655.17 o -29 1 1 41361.48 38523.13 1033.39 o -27 1 1 8784.06 9640.04 661.01 o -25 1 1 2511.43 2718.94 561.90 o -23 1 1 10780.53 10539.32 844.64 o -9 1 1 4303.99 4352.31 289.68 o -7 1 1 57874.50 61186.36 473.91 o -5 1 1 24220.86 25289.25 243.66 o -3 1 1 83794.02 89502.99 435.16 o -1 1 1 12015.93 13648.61 175.48 o 1 1 1 37610.21 41393.30 359.38 o 3 1 1 25696.66 28716.42 313.44 o 5 1 1 56409.55 56654.82 522.32 o 7 1 1 32337.28 30143.37 688.88 o 15 1 1 2120.58 1517.33 528.80 o 17 1 1 309.11 60.43 540.31 o 19 1 1 6530.55 5622.55 668.37 o 21 1 1 7478.37 5809.61 751.11 o 23 1 1 50.03 410.09 664.06 o 25 1 1 6809.04 6654.47 796.44 o 27 1 1 1033.77 1063.66 584.99 o 29 1 1 3989.51 3761.53 613.65 o 31 1 1 1454.26 1732.08 619.80 o 33 1 1 9133.62 7936.59 743.44 o 35 1 1 1772.94 2372.03 672.23 o 37 1 1 1846.88 2475.99 684.75 o 39 1 1 110.86 693.95 728.70 o 41 1 1 42.71 522.07 712.69 o 43 1 1 509.85 729.19 520.12 o -44 2 1 167.62 133.17 583.66 o -42 2 1 5040.79 6180.58 656.32 o -40 2 1 33.18 128.30 453.49 o -38 2 1 1416.46 1470.55 452.40 o -36 2 1 1564.00 1276.50 429.97 o -34 2 1 1636.35 1818.51 477.94 o -32 2 1 1980.69 2186.31 567.38 o -30 2 1 18774.02 18063.48 840.94 o -28 2 1 12734.96 12357.20 713.92 o -26 2 1 2718.62 2454.07 795.00 o -24 2 1 357.83 249.65 674.13 o -18 2 1 19969.29 19653.39 883.49 o -16 2 1 6379.56 5492.33 616.57 o -14 2 1 677.43 691.40 407.21 o -12 2 1 33171.67 32666.35 581.35 o -10 2 1 107.83 201.25 218.64 o -8 2 1 80151.66 83747.47 591.75 o -6 2 1 62929.77 63099.10 389.73 o -4 2 1 131860.44 134773.70 502.01 o -2 2 1 29689.07 31078.37 277.47 o 0 2 1 6878.54 7735.97 165.84 o 2 2 1 157.85 220.43 139.31 o 4 2 1 51733.39 54749.51 326.76 o 6 2 1 32230.52 33197.65 493.47 o 8 2 1 78879.55 77494.97 1085.84 o 10 2 1 4550.76 3865.01 321.66 o 12 2 1 5170.12 5526.48 364.25 o 14 2 1 45194.54 43872.98 750.62 o 16 2 1 5329.13 5853.50 444.81 o 18 2 1 8208.41 9233.50 700.75 o 20 2 1 16192.00 14625.11 841.76 o 22 2 1 7450.79 6561.37 541.43 o 24 2 1 2789.39 3321.62 535.18 o 26 2 1 20730.03 20862.58 832.89 o 28 2 1 172.28 823.42 591.90 o 30 2 1 233.25 828.55 578.55 o 32 2 1 10275.35 10076.23 780.73 o 34 2 1 3995.92 4308.62 678.61 o 36 2 1 8.34 443.55 640.48 o 38 2 1 7510.72 8820.74 851.54 o 40 2 1 453.09 1260.24 777.06 o 42 2 1 1728.62 2242.07 607.29 o -43 3 1 45.18 -139.54 567.58 o -41 3 1 3802.77 3701.80 531.44 o -39 3 1 831.85 894.30 464.02 o -37 3 1 936.04 938.88 449.28 o -35 3 1 7388.69 6854.78 509.90 o -33 3 1 26.92 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615.43 o 35 3 1 383.13 393.81 650.56 o 37 3 1 1517.75 1048.25 996.45 o 39 3 1 2974.36 2543.71 752.39 o 41 3 1 974.63 1216.80 595.15 o -40 4 1 0.81 246.95 475.66 o -38 4 1 45.33 203.15 448.35 o -36 4 1 2.80 175.53 412.97 o -34 4 1 651.85 632.80 395.06 o -32 4 1 135.96 148.39 381.49 o -30 4 1 218.87 350.17 355.38 o -28 4 1 4.81 102.40 341.53 o -26 4 1 145.33 256.39 340.23 o -24 4 1 5052.63 4786.41 383.29 o -22 4 1 534.32 899.51 315.57 o -20 4 1 3002.24 2920.54 441.39 o -18 4 1 3277.39 4637.28 428.38 o -16 4 1 6454.63 6461.77 335.10 o -14 4 1 9684.93 10374.78 358.54 o -12 4 1 43.40 292.16 194.58 o -10 4 1 19326.93 20451.34 202.35 o -8 4 1 826.59 1054.07 87.12 o -6 4 1 3241.02 3252.18 101.12 o -4 4 1 3709.41 3883.61 113.08 o -2 4 1 2905.01 3039.46 161.00 o 0 4 1 5209.42 5463.37 181.67 o 2 4 1 2539.28 2705.19 113.44 o 4 4 1 1409.32 1597.76 166.99 o 6 4 1 7617.37 8130.58 161.46 o 8 4 1 10444.25 10776.15 222.44 o 10 4 1 6198.60 6512.05 260.08 o 12 4 1 614.12 966.95 459.73 o 14 4 1 210.83 335.99 502.18 o 20 4 1 3616.73 3863.48 705.79 o 22 4 1 41.92 349.66 711.54 o 24 4 1 744.84 259.72 780.61 o 26 4 1 4322.66 3759.16 853.28 o 28 4 1 407.51 358.29 810.11 o 30 4 1 2231.74 3515.26 939.61 o 32 4 1 1622.64 2184.99 953.28 o 34 4 1 75.20 790.68 973.42 o 36 4 1 18.00 756.02 661.18 o 38 4 1 90.03 488.67 476.88 o 40 4 1 128.18 597.57 509.89 o -39 5 1 672.84 938.63 489.57 o -37 5 1 2061.74 1880.37 469.56 o -35 5 1 2315.38 2619.45 468.18 o -33 5 1 1015.44 1218.13 414.23 o -31 5 1 595.62 328.44 390.31 o -29 5 1 569.72 858.34 365.12 o -27 5 1 4465.55 4242.73 394.70 o -25 5 1 153.86 400.88 319.90 o -23 5 1 1983.43 2033.74 340.31 o -21 5 1 5914.03 6315.92 434.81 o -19 5 1 10178.27 10111.21 548.35 o -17 5 1 12406.40 11582.57 367.07 o -15 5 1 3158.36 2966.31 240.57 o -13 5 1 2649.62 2097.54 200.55 o -11 5 1 7957.70 7594.21 177.96 o -9 5 1 6641.89 6761.98 175.06 o -7 5 1 7569.39 7407.06 142.68 o -5 5 1 21404.05 20547.31 200.66 o -3 5 1 4843.34 4897.95 171.82 o -1 5 1 245.55 192.03 174.60 o 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4792.35 212.24 o -10 6 1 1486.77 1560.63 238.56 o -8 6 1 3682.54 3799.46 1205.81 o -6 6 1 17499.86 16460.39 253.46 o -4 6 1 16873.68 17115.59 244.63 o -2 6 1 0.18 112.32 121.39 o 0 6 1 656.41 833.11 147.82 o 2 6 1 915.83 1204.10 223.05 o 4 6 1 3488.25 3746.66 248.44 o 6 6 1 537.01 599.80 150.84 o 8 6 1 41301.84 39437.89 363.27 o 10 6 1 20330.98 19733.35 332.66 o 12 6 1 4913.86 5219.20 250.81 o 14 6 1 7995.54 8305.12 372.64 o 16 6 1 700.25 743.55 376.48 o 18 6 1 1725.91 2123.64 553.75 o 20 6 1 5348.12 5091.12 574.91 o 22 6 1 2876.16 3609.95 434.35 o 24 6 1 1892.79 2141.53 430.17 o 26 6 1 14760.61 14791.76 649.85 o 28 6 1 551.12 703.11 460.42 o 30 6 1 3730.53 3198.99 528.41 o 32 6 1 2997.09 3246.75 576.99 o 34 6 1 5175.99 5508.81 618.68 o -33 7 1 1632.01 2115.92 1089.26 o -31 7 1 3.91 682.76 937.45 o -29 7 1 1154.70 1878.08 657.31 o -27 7 1 15.64 628.61 623.49 o -25 7 1 230.05 445.86 626.13 o -23 7 1 902.55 1502.99 493.99 o -21 7 1 445.46 377.66 451.02 o -19 7 1 2904.48 3020.54 477.90 o 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