#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:14:00 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180834 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/65/2016531.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_2016531_Fobs loop_ _publ_author_name 'Liu, Jin-Liang' 'Yan, Cui-Wei' 'Li, Yan-Tuan' 'Wu, Zhi-Yong' 'Zhang, Wan-Ju' _publ_section_title ; Diacetonitrile-1\kN,3\kN-bis{\m-trans-N-[3-(dimethylamino)propyl]-N'-(2-hydroxyethyl)oxamidato(2--)}-1:2\k^5^N,N',O:O',N'';2:3\k^5^O',N'':N,N',O-dithiocyanato-1\kN,3\kN-tricopper(II) ; _journal_coeditor_code AV3136 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m149 _journal_page_last m152 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.999 _cell_angle_beta 97.831 _cell_angle_gamma 96.185 _cell_length_a 6.0398 _cell_length_b 8.2623 _cell_length_c 17.2556 _exptl_crystal_F_000 421.00 _reflns_d_resolution_high 0.8336 _cod_data_source_file av3136Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070930a in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 215.59 _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' 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 0 171.37 228.20 18.91 o 2 0 0 203.26 181.91 25.10 o 3 0 0 440.84 408.85 22.26 o 4 0 0 1350.33 1519.95 169.36 o 5 0 0 6.73 -7.32 20.23 o 7 0 0 49.96 55.42 38.14 o -7 1 0 17.93 51.51 41.08 o -5 1 0 607.98 598.54 40.10 o -4 1 0 301.91 338.07 32.27 o -3 1 0 714.84 747.85 32.93 o -2 1 0 67.97 41.73 14.67 o -1 1 0 3704.75 3793.37 48.57 o 0 1 0 355.65 333.10 11.80 o 1 1 0 1667.14 1861.48 38.47 o 2 1 0 3560.86 3489.21 57.70 o 3 1 0 2065.51 1982.10 51.51 o 4 1 0 2.93 -28.04 30.64 o 5 1 0 0.11 -7.55 19.04 o 6 1 0 312.36 315.90 43.68 o 7 1 0 1.01 19.56 35.86 o -7 2 0 6.97 136.60 53.14 o -6 2 0 366.43 368.71 37.82 o -5 2 0 5.08 -2.28 23.80 o -4 2 0 997.50 1009.63 44.66 o -3 2 0 5.55 23.47 18.91 o -2 2 0 182.84 183.54 24.45 o -1 2 0 1350.83 1547.21 39.45 o 0 2 0 1527.30 1540.22 32.33 o 1 2 0 79.21 67.43 18.87 o 2 2 0 296.78 334.28 36.68 o 3 2 0 883.83 791.86 36.51 o 4 2 0 19.98 19.56 23.15 o 5 2 0 547.56 547.36 56.72 o 6 2 0 60.33 81.17 31.95 o -7 3 0 127.69 198.86 50.86 o -6 3 0 11.95 17.93 30.64 o -5 3 0 2.54 32.60 25.43 o -4 3 0 1674.04 1813.88 64.22 o -3 3 0 476.87 459.66 33.58 o -2 3 0 111.43 112.15 23.47 o -1 3 0 31.62 38.79 21.52 o 0 3 0 3226.17 3308.42 103.15 o 1 3 0 1849.67 1709.41 39.07 o 2 3 0 992.76 929.43 34.12 o 3 3 0 9.16 8.13 19.17 o 4 3 0 541.49 477.36 31.54 o 5 3 0 3.15 16.00 20.49 o 6 3 0 31.55 64.87 43.68 o -6 4 0 4.42 5.54 28.04 o -5 4 0 459.36 444.67 40.10 o -4 4 0 1467.04 1543.30 61.94 o -3 4 0 161.86 192.67 26.41 o -2 4 0 2099.29 2108.92 59.01 o -1 4 0 3526.15 4090.69 83.78 o 0 4 0 1862.30 1974.70 28.52 o 1 4 0 71.92 65.34 20.41 o 2 4 0 712.39 664.70 33.68 o 3 4 0 212.68 311.23 111.33 o 4 4 0 0.89 7.57 19.67 o 5 4 0 33.72 48.98 22.36 o -6 5 0 58.50 64.28 23.72 o -5 5 0 0.53 -24.12 24.12 o -4 5 0 148.90 132.03 26.73 o -3 5 0 84.82 91.28 30.97 o -2 5 0 1972.35 2096.85 66.50 o -1 5 0 205.73 199.39 19.16 o 0 5 0 92.60 59.17 21.23 o 1 5 0 1369.69 1280.07 72.37 o 2 5 0 1529.17 1558.55 51.78 o 3 5 0 153.96 175.67 28.94 o 4 5 0 12.79 10.08 22.88 o 5 5 0 125.04 200.82 58.35 o -6 6 0 4.31 2.45 47.76 o -5 6 0 10.99 2.65 19.99 o -4 6 0 54.75 57.12 23.03 o -3 6 0 150.86 135.05 25.46 o -2 6 0 52.53 41.09 20.24 o -1 6 0 282.94 250.37 32.27 o 0 6 0 527.15 547.43 37.16 o 1 6 0 890.32 857.78 41.32 o 2 6 0 11.40 60.87 59.50 o 3 6 0 13.35 4.70 23.23 o 4 6 0 224.39 229.26 31.02 o -5 7 0 82.69 126.02 26.30 o -4 7 0 377.05 402.55 33.52 o -3 7 0 12.30 15.32 27.71 o -2 7 0 0.40 -23.80 23.80 o -1 7 0 19.95 -4.24 28.04 o 0 7 0 103.10 78.87 27.39 o 1 7 0 218.61 238.04 30.06 o 2 7 0 1.45 2.43 23.98 o 3 7 0 34.14 61.96 28.42 o 4 7 0 0.13 23.80 24.45 o -4 8 0 0.48 0.33 30.97 o -3 8 0 14.48 80.52 33.25 o -2 8 0 496.25 461.62 43.03 o -1 8 0 8.27 23.80 30.97 o 0 8 0 0.64 -5.71 21.87 o 1 8 0 50.70 32.27 59.01 o 2 8 0 343.64 333.51 37.06 o 3 8 0 0.05 -3.41 21.76 o -3 9 0 315.81 275.80 40.42 o -2 9 0 23.42 29.34 29.34 o -1 9 0 0.11 29.01 30.97 o 0 9 0 148.23 134.64 34.88 o 1 9 0 307.83 291.49 36.42 o 2 9 0 11.95 7.34 27.94 o -2 -9 1 27.27 16.16 27.97 o -1 -9 1 41.65 62.50 26.38 o 0 -9 1 31.42 38.47 23.15 o 1 -9 1 1.32 -6.19 22.17 o 2 -9 1 122.80 143.44 34.88 o 3 -9 1 11.27 7.50 29.01 o -3 -8 1 163.68 137.78 31.93 o -2 -8 1 115.98 130.66 30.99 o -1 -8 1 26.31 35.32 36.51 o 0 -8 1 51.26 34.56 28.36 o 1 -8 1 29.66 38.47 29.99 o 2 -8 1 6.11 17.28 26.41 o 3 -8 1 26.08 47.27 29.67 o 4 -8 1 45.72 59.98 32.60 o -4 -7 1 82.78 73.91 28.18 o -3 -7 1 22.48 5.42 26.00 o -2 -7 1 9.32 -14.18 20.05 o -1 -7 1 431.90 384.63 35.39 o 0 -7 1 646.82 599.05 37.22 o 2 -7 1 10.95 2.93 21.52 o 3 -7 1 547.59 574.09 47.27 o 4 -7 1 129.25 181.47 26.39 o 5 -7 1 25.58 59.47 24.83 o -5 -6 1 41.21 41.40 28.36 o -4 -6 1 0.62 17.28 55.09 o -3 -6 1 24.26 24.84 25.43 o -2 -6 1 423.59 402.28 35.02 o -1 -6 1 795.66 738.72 39.73 o 0 -6 1 7.75 -44.58 61.29 o 1 -6 1 69.03 72.37 29.99 o 2 -6 1 1635.42 1858.22 50.87 o 3 -6 1 551.03 624.50 98.94 o 4 -6 1 42.81 29.13 41.89 o 5 -6 1 112.86 106.15 25.93 o 6 -6 1 57.92 49.31 23.63 o -5 -5 1 4.41 -9.45 23.80 o -4 -5 1 61.17 43.80 20.29 o -3 -5 1 449.07 472.60 36.09 o -2 -5 1 351.97 335.25 29.44 o -1 -5 1 404.48 336.88 28.48 o 0 -5 1 12.73 18.22 49.40 o 1 -5 1 997.22 1059.72 36.51 o 2 -5 1 359.16 370.06 34.07 o 3 -5 1 585.23 622.19 35.45 o 4 -5 1 452.25 463.23 52.00 o 5 -5 1 222.31 206.13 29.09 o 6 -5 1 1.00 28.13 21.46 o -5 -4 1 2.33 2.37 20.71 o -4 -4 1 256.33 214.70 25.57 o -3 -4 1 401.29 372.99 31.65 o -2 -4 1 367.65 383.04 29.96 o -1 -4 1 704.91 617.63 29.70 o 1 -4 1 69.01 60.72 17.12 o 2 -4 1 312.02 308.98 27.38 o 3 -4 1 583.95 571.81 38.47 o 4 -4 1 1008.18 1022.35 50.86 o 5 -4 1 76.56 93.04 25.47 o 6 -4 1 19.90 38.14 37.82 o -5 -3 1 789.96 800.20 40.71 o -4 -3 1 83.83 77.26 20.83 o -3 -3 1 122.00 110.56 20.62 o -2 -3 1 474.96 446.30 28.09 o -1 -3 1 3154.38 3132.22 77.10 o 0 -3 1 417.73 403.18 16.13 o 1 -3 1 545.85 541.27 23.50 o 2 -3 1 86.18 71.07 22.17 o 3 -3 1 880.77 920.96 42.05 o 4 -3 1 271.20 315.57 31.95 o 5 -3 1 2.00 12.06 24.78 o 6 -3 1 177.22 148.01 53.46 o -5 -2 1 247.73 195.60 48.90 o -4 -2 1 202.26 186.15 27.71 o -3 -2 1 715.99 680.37 36.51 o -2 -2 1 2625.78 3048.42 69.93 o -1 -2 1 9.87 13.69 17.60 o 0 -2 1 360.27 437.26 17.62 o 1 -2 1 4698.01 5005.45 67.48 o 2 -2 1 385.11 453.47 26.08 o 3 -2 1 19.97 23.15 19.89 o 4 -2 1 37.24 47.92 22.82 o 5 -2 1 973.47 973.45 47.92 o 6 -2 1 76.23 136.92 47.60 o 7 -2 1 9.33 74.33 40.10 o -7 -1 1 98.15 113.12 35.21 o -6 -1 1 15.39 37.22 22.19 o -5 -1 1 19.06 6.95 19.64 o -4 -1 1 391.53 361.86 43.03 o -3 -1 1 237.92 200.82 23.80 o -2 -1 1 1507.63 1495.38 40.42 o -1 -1 1 46.00 346.76 66.99 o 0 -1 1 16505.75 17176.62 349.15 o 1 -1 1 3.78 22.17 14.34 o 2 -1 1 38.40 25.43 15.00 o 3 -1 1 1674.74 1516.24 39.45 o 4 -1 1 2304.75 2162.38 54.77 o 5 -1 1 26.83 46.62 23.80 o 6 -1 1 11.10 35.86 45.64 o 7 -1 1 16.78 30.32 42.05 o -6 0 1 0.12 12.39 23.80 o -5 0 1 988.90 1152.71 60.31 o -4 0 1 991.88 1021.52 38.63 o -3 0 1 1285.28 1163.55 32.49 o -2 0 1 2828.54 2808.19 67.81 o -1 0 1 10494.33 11060.97 107.91 o 2 0 1 6.46 -0.66 11.65 o 3 0 1 758.12 695.23 43.20 o 4 0 1 22.96 16.48 19.64 o 5 0 1 19.91 21.19 24.12 o 6 0 1 98.61 98.78 44.66 o 7 0 1 1.24 15.32 42.38 o -6 1 1 355.51 327.31 33.90 o -5 1 1 138.30 140.51 31.30 o -4 1 1 339.77 393.16 31.95 o -3 1 1 150.51 133.34 20.54 o -2 1 1 2351.85 2354.72 48.25 o -1 1 1 2855.51 2825.47 40.42 o 0 1 1 529.66 724.49 40.26 o 2 1 1 2562.66 2357.66 44.34 o 3 1 1 1163.96 971.16 40.75 o 4 1 1 305.34 307.10 39.12 o 5 1 1 460.88 388.10 24.42 o 6 1 1 5.00 34.23 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26.29 o 4 4 1 258.16 303.26 29.62 o 5 4 1 178.61 184.84 52.16 o 6 4 1 18.04 26.41 41.08 o -6 5 1 79.12 104.97 32.60 o -5 5 1 33.19 9.13 26.73 o -4 5 1 290.62 296.66 37.49 o -3 5 1 2072.59 1835.40 66.18 o -2 5 1 535.68 587.13 41.08 o -1 5 1 51.32 40.75 25.10 o 0 5 1 838.67 799.68 38.08 o 1 5 1 2557.80 2593.58 58.72 o 2 5 1 148.49 155.84 27.29 o 3 5 1 0.18 25.44 31.62 o 4 5 1 182.97 166.89 28.32 o 5 5 1 15.51 -14.02 41.73 o -6 6 1 45.27 27.01 19.60 o -5 6 1 81.66 87.37 31.30 o -4 6 1 680.44 584.20 45.31 o -3 6 1 5.17 31.62 24.78 o -2 6 1 15.73 -6.85 29.99 o -1 6 1 794.02 727.64 47.27 o 0 6 1 2642.52 2601.50 96.33 o 1 6 1 2.08 -12.76 21.45 o 2 6 1 83.59 102.13 29.89 o 3 6 1 341.51 319.51 33.43 o 4 6 1 29.66 38.27 23.97 o 5 6 1 16.18 1.30 46.62 o -5 7 1 114.63 136.00 44.99 o -4 7 1 62.13 72.22 27.71 o -3 7 1 62.28 70.09 30.97 o -2 7 1 28.78 34.23 31.30 o -1 7 1 40.98 18.58 30.32 o 0 7 1 7.16 24.68 26.15 o 1 7 1 107.65 100.82 26.25 o 2 7 1 548.40 582.86 43.36 o 3 7 1 14.04 37.82 58.68 o 4 7 1 11.20 6.19 56.07 o -4 8 1 6.68 15.65 31.30 o -3 8 1 236.35 359.91 44.99 o -2 8 1 2.16 -9.45 21.52 o -1 8 1 72.28 86.06 31.62 o 0 8 1 17.47 14.71 22.13 o 1 8 1 77.45 48.33 25.96 o 2 8 1 0.02 8.18 25.22 o 3 8 1 8.99 30.87 27.03 o -3 9 1 66.35 97.80 31.30 o -2 9 1 19.25 28.69 31.95 o -1 9 1 140.90 160.72 33.90 o 0 9 1 206.15 179.37 64.39 o 1 9 1 24.24 12.57 27.38 o 2 9 1 3.29 19.18 28.46 o -2 -9 2 30.66 40.96 29.81 o -1 -9 2 3.26 -12.74 25.51 o 0 -9 2 6.65 22.82 24.78 o 1 -9 2 302.20 314.59 38.14 o 2 -9 2 39.59 53.79 28.69 o 3 -9 2 0.30 -0.65 29.99 o -3 -8 2 8.43 14.71 28.35 o -2 -8 2 65.72 56.52 29.70 o -1 -8 2 6.78 16.47 24.76 o 0 -8 2 23.16 58.03 26.41 o 1 -8 2 2.08 -10.76 26.73 o 2 -8 2 2.59 -11.41 21.52 o 3 -8 2 262.71 280.36 36.84 o 4 -8 2 92.13 73.02 29.34 o -4 -7 2 16.78 37.82 27.06 o -3 -7 2 15.10 12.51 25.47 o -2 -7 2 370.52 380.68 36.36 o -1 -7 2 109.20 90.25 26.82 o 0 -7 2 35.79 64.55 26.08 o 1 -7 2 174.95 184.84 32.27 o 2 -7 2 203.05 212.55 33.90 o 3 -7 2 115.17 111.82 31.30 o 4 -7 2 18.93 52.55 25.36 o 5 -7 2 8.50 20.46 22.37 o -5 -6 2 8.98 1.30 26.41 o -4 -6 2 0.29 -3.32 21.63 o -3 -6 2 426.48 427.58 35.40 o -2 -6 2 542.52 517.62 35.11 o -1 -6 2 9.03 5.53 22.01 o 0 -6 2 77.68 56.40 26.41 o 1 -6 2 1651.22 1637.84 64.55 o 2 -6 2 131.35 136.66 23.07 o 3 -6 2 114.93 174.65 28.07 o 4 -6 2 9.51 26.65 22.05 o 5 -6 2 41.68 49.13 22.28 o 6 -6 2 11.06 18.26 37.82 o -5 -5 2 1.85 -4.24 25.43 o -4 -5 2 33.93 28.79 23.93 o -3 -5 2 525.23 531.81 37.53 o -2 -5 2 3.50 -21.10 21.10 o -1 -5 2 375.32 347.34 28.06 o 0 -5 2 3034.96 2712.62 108.02 o 1 -5 2 940.15 900.46 31.93 o 2 -5 2 3.11 19.23 21.35 o 3 -5 2 657.75 765.99 80.03 o 4 -5 2 1050.61 1130.80 60.15 o 5 -5 2 0.96 -13.56 22.61 o 6 -5 2 7.45 36.19 35.86 o -5 -4 2 156.32 121.93 29.67 o -4 -4 2 0.57 25.94 23.31 o -3 -4 2 17.92 4.87 24.94 o -2 -4 2 51.68 60.42 28.53 o -1 -4 2 1757.75 1560.88 42.83 o 0 -4 2 21.21 5.30 15.23 o 1 -4 2 108.92 110.62 19.56 o 2 -4 2 161.23 180.91 20.85 o 3 -4 2 3813.96 4079.77 82.80 o 4 -4 2 42.08 33.01 22.86 o 5 -4 2 0.59 8.27 20.83 o 6 -4 2 241.83 222.01 54.12 o -6 -3 2 238.02 230.81 54.77 o -5 -3 2 0.54 48.91 84.76 o -4 -3 2 84.69 100.56 21.55 o -3 -3 2 34.40 23.04 17.50 o -2 -3 2 155.82 140.54 23.18 o -1 -3 2 15.77 9.74 13.54 o 0 -3 2 1631.40 1474.86 35.65 o 1 -3 2 184.50 137.29 18.42 o 2 -3 2 11.55 10.11 32.11 o 3 -3 2 610.44 616.88 29.90 o 4 -3 2 25.90 28.37 20.76 o 5 -3 2 540.21 604.07 36.55 o 6 -3 2 58.20 56.72 47.60 o -5 -2 2 8.50 -14.02 40.10 o -4 -2 2 404.14 396.75 37.82 o -3 -2 2 2188.66 2074.68 59.33 o -2 -2 2 298.34 363.43 35.21 o -1 -2 2 1522.25 1716.54 31.92 o 0 -2 2 73.04 80.69 26.41 o 1 -2 2 3003.47 3302.55 42.68 o 2 -2 2 2401.95 2583.98 68.79 o 3 -2 2 327.54 342.26 50.20 o 4 -2 2 851.29 894.54 35.60 o 5 -2 2 8.86 -0.84 20.77 o 6 -2 2 50.64 28.04 35.86 o 7 -2 2 12.30 74.33 49.88 o -6 -1 2 36.27 75.14 25.58 o -4 -1 2 597.03 613.54 54.44 o -3 -1 2 43.00 59.01 24.12 o -2 -1 2 5818.74 6163.74 86.39 o -1 -1 2 46480.17 52664.25 235.58 o 0 -1 2 3414.14 3983.28 37.05 o 1 -1 2 11.81 21.35 24.45 o 2 -1 2 647.68 737.71 22.51 o 3 -1 2 3252.51 3481.68 126.98 o 4 -1 2 63.22 43.53 19.80 o 5 -1 2 31.90 1.41 20.41 o 6 -1 2 55.05 84.11 46.94 o 7 -1 2 3.66 23.15 42.38 o -6 0 2 260.06 267.32 36.19 o -5 0 2 242.71 223.96 30.27 o -4 0 2 286.86 278.51 25.53 o -2 0 2 2684.99 2469.48 62.27 o 0 0 2 1019.55 1052.34 32.60 o 2 0 2 6815.68 6735.66 49.32 o 3 0 2 60.20 66.96 14.81 o 4 0 2 14.20 128.33 67.16 o 5 0 2 850.59 813.05 65.20 o 6 0 2 7.44 -8.80 40.42 o 7 0 2 54.65 40.75 35.86 o -6 1 2 1.22 16.95 21.19 o -5 1 2 406.08 435.21 39.77 o -4 1 2 120.62 115.73 25.75 o -3 1 2 529.15 515.09 31.95 o -2 1 2 588.85 527.15 25.43 o -1 1 2 2770.79 2362.55 38.79 o 0 1 2 2570.38 2858.98 36.59 o 1 1 2 58.34 201.94 66.99 o 2 1 2 639.12 655.58 19.70 o 3 1 2 75.77 93.89 33.09 o 4 1 2 1376.80 1205.99 39.91 o 5 1 2 318.88 265.04 39.12 o 6 1 2 10.17 18.91 37.16 o -6 2 2 75.36 63.90 28.69 o -5 2 2 643.84 613.54 45.64 o -4 2 2 371.77 381.42 31.30 o -3 2 2 70.22 66.50 17.28 o 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