#------------------------------------------------------------------------------ #$Date: 2010-10-08 09:13:40 +0300 (Fri, 08 Oct 2010) $ #$Revision: 1452 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2226432.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_2226432_Fobs loop_ _publ_author_name 'Hussain, S. Tajammul' 'Bakar, Shahzad Abu' 'Mazhar, Mohammad' 'Zeller, Matthias' _publ_section_title ; Chloridotris[\m~2~-2-(dimethylamino)ethanolato]-\m~3~-hydroxido-tri-\m~2~-trifluoroacetato-tetracopper(II) tetrahydrofuran solvate ; _journal_coeditor_code FJ2302 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m814 _journal_page_last m815 _journal_volume 66 _journal_year 2010 _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 94.678 _cell_angle_gamma 90.000 _cell_length_a 16.4353 _cell_length_b 12.1893 _cell_length_c 35.5470 _exptl_crystal_F_000 3952.00 _reflns_d_resolution_high 0.6786 _[local]_cod_data_source_file fj2302Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 09mz069_0mC2/c R' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1027.85 _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 135118.33 145720.92 2918.07 o 4 0 0 536942.00 580212.56 8044.76 o 6 0 0 10403.44 9207.84 471.77 o 8 0 0 112262.67 123753.24 2886.73 o 10 0 0 16954.44 14992.62 784.53 o 12 0 0 16.44 -104.65 222.36 o 14 0 0 86159.27 84832.44 2526.40 o 16 0 0 10608.51 11876.87 950.75 o 18 0 0 41425.93 42749.31 1899.12 o 20 0 0 471.39 472.61 592.07 o 22 0 0 20.10 -576.22 576.22 o 1 1 0 188730.22 211502.23 2373.17 o 3 1 0 10825.14 9816.91 162.79 o 5 1 0 2005.06 2039.74 85.76 o 7 1 0 3629.30 2898.65 242.95 o 9 1 0 39742.58 37360.80 615.42 o 11 1 0 33144.35 31754.94 865.21 o 13 1 0 22033.46 21466.34 822.19 o 15 1 0 5019.56 5404.96 482.83 o 17 1 0 9067.89 9898.23 671.58 o 19 1 0 68597.22 63485.28 1726.71 o 21 1 0 12564.86 12335.33 897.44 o 0 2 0 170927.55 184492.38 3636.78 o 2 2 0 226245.47 242151.97 2743.69 o 4 2 0 158896.83 161091.94 1885.15 o 6 2 0 11859.20 12453.23 300.48 o 8 2 0 8198.15 8872.05 205.92 o 10 2 0 34681.88 36631.69 909.61 o 12 2 0 3700.94 3198.74 337.32 o 14 2 0 10651.84 10301.18 580.88 o 16 2 0 119.79 195.97 252.56 o 18 2 0 2058.48 1805.33 427.06 o 20 2 0 4707.92 3480.31 569.13 o 22 2 0 20.70 -348.81 436.88 o 1 3 0 159.86 392.28 107.78 o 3 3 0 16213.65 19065.77 433.70 o 5 3 0 230224.00 226482.94 2654.79 o 7 3 0 5077.77 4149.10 163.92 o 9 3 0 71366.15 72589.60 902.99 o 11 3 0 7731.14 6618.86 295.02 o 13 3 0 498.66 375.61 222.05 o 15 3 0 38867.42 38669.58 1139.30 o 17 3 0 21641.14 21257.86 909.41 o 19 3 0 1856.12 1541.74 470.97 o 21 3 0 12504.36 10287.54 837.61 o 0 4 0 76.58 332.71 172.82 o 2 4 0 112276.22 109659.70 1732.93 o 4 4 0 63243.42 58984.17 876.11 o 6 4 0 48610.30 52258.50 812.47 o 8 4 0 33996.95 35291.80 556.39 o 10 4 0 14713.56 12427.68 651.76 o 12 4 0 6737.04 6495.49 325.57 o 14 4 0 34084.95 35148.64 1066.95 o 16 4 0 5751.91 6258.95 564.70 o 18 4 0 15839.69 14666.76 1186.25 o 20 4 0 11597.30 11748.64 851.84 o 22 4 0 4576.65 4443.11 689.85 o 1 5 0 62797.71 63633.72 3692.06 o 3 5 0 11246.08 11802.42 464.41 o 5 5 0 16458.58 13169.04 374.64 o 7 5 0 28103.30 27597.52 572.34 o 9 5 0 5021.85 4917.65 227.59 o 11 5 0 545.81 413.27 218.03 o 13 5 0 503.47 197.54 233.87 o 15 5 0 28512.18 27488.65 986.47 o 17 5 0 15891.59 15857.94 1651.63 o 19 5 0 3069.62 4160.16 799.47 o 21 5 0 9072.01 7834.09 798.08 o 0 6 0 200383.33 182731.80 4016.13 o 2 6 0 75051.12 74265.48 2116.85 o 4 6 0 7067.95 7772.10 490.46 o 6 6 0 990.05 872.73 165.52 o 8 6 0 9088.05 8502.08 343.32 o 10 6 0 2259.83 2221.33 317.16 o 12 6 0 8326.06 7805.18 399.96 o 14 6 0 800.20 687.17 288.50 o 16 6 0 298.49 -59.47 293.48 o 18 6 0 4669.18 4030.14 581.54 o 20 6 0 2011.46 2589.48 755.94 o 1 7 0 13272.81 12354.60 512.33 o 3 7 0 16358.43 17491.89 607.29 o 5 7 0 18522.86 16022.24 759.35 o 7 7 0 11956.93 11114.34 416.86 o 9 7 0 42119.68 42289.13 851.73 o 11 7 0 27558.57 27858.72 729.49 o 13 7 0 15871.99 17627.85 779.80 o 15 7 0 13653.91 13359.04 772.42 o 17 7 0 103.44 682.25 488.39 o 19 7 0 46365.00 47674.53 1594.22 o 21 7 0 4974.38 5429.61 933.64 o 0 8 0 439828.50 422004.97 8691.53 o 2 8 0 17439.68 16770.72 630.90 o 4 8 0 24125.59 21711.47 834.84 o 6 8 0 91221.13 91201.58 1767.40 o 8 8 0 46064.91 45328.25 1114.89 o 10 8 0 22894.50 22897.23 667.29 o 12 8 0 388.30 363.57 283.87 o 14 8 0 19231.20 19555.58 878.40 o 16 8 0 3443.77 3140.43 504.95 o 18 8 0 17543.08 19508.91 1047.38 o 20 8 0 4857.41 5343.50 1116.31 o 1 9 0 20294.65 18803.27 726.99 o 3 9 0 515.33 622.07 317.01 o 5 9 0 9199.88 9102.25 840.44 o 7 9 0 106.54 -191.18 191.18 o 9 9 0 6896.38 6462.61 479.16 o 11 9 0 9452.14 10155.54 852.31 o 13 9 0 11798.54 11449.22 571.69 o 15 9 0 385.20 539.06 360.89 o 17 9 0 2038.81 2089.46 533.01 o 19 9 0 15098.02 15927.38 1045.37 o 0 10 0 6854.23 5665.67 669.96 o 2 10 0 10146.49 10138.72 1223.68 o 4 10 0 22230.12 21102.94 793.83 o 6 10 0 1695.25 1821.98 341.93 o 8 10 0 10022.90 11438.86 700.10 o 10 10 0 10971.35 11186.97 632.28 o 12 10 0 908.35 791.93 430.52 o 14 10 0 4973.41 6095.12 852.52 o 16 10 0 5595.10 5848.75 696.19 o 18 10 0 2807.80 3286.28 602.28 o 1 11 0 43161.85 42437.64 1222.63 o 3 11 0 46299.73 47853.48 1311.90 o 5 11 0 21064.97 21123.51 849.91 o 7 11 0 44.41 -228.70 228.70 o 9 11 0 24318.82 23461.42 911.49 o 11 11 0 314.23 701.84 493.35 o 13 11 0 362.57 684.11 351.86 o 15 11 0 19869.60 18328.73 1376.25 o 17 11 0 7217.52 8065.64 1061.41 o 0 12 0 4712.44 4747.88 722.85 o 2 12 0 3822.16 3867.10 478.42 o 4 12 0 40783.76 40834.29 1248.74 o 6 12 0 48.42 -33.35 248.15 o 8 12 0 1801.36 1920.80 403.45 o 10 12 0 23710.30 22667.90 1393.87 o 12 12 0 66.53 -408.96 408.96 o 14 12 0 3825.06 4892.02 891.83 o 16 12 0 1882.75 2797.44 705.33 o 1 13 0 568.70 543.20 344.67 o 3 13 0 616.83 587.95 324.85 o 5 13 0 40.28 -151.13 277.50 o 7 13 0 178.66 -289.60 316.17 o 9 13 0 6525.61 6755.81 642.05 o 11 13 0 2103.90 1737.02 624.60 o 13 13 0 1923.52 1660.09 700.45 o 15 13 0 1778.59 1743.47 508.76 o 0 14 0 20771.38 18574.61 1365.55 o 2 14 0 2002.97 2640.48 502.66 o 4 14 0 2562.91 2507.60 480.91 o 6 14 0 8302.06 7897.21 705.38 o 8 14 0 7781.20 7428.06 702.62 o 10 14 0 203.70 -150.66 502.93 o 12 14 0 115.22 694.83 657.85 o 14 14 0 2476.49 1422.14 488.78 o 1 15 0 11636.53 11317.53 848.96 o 3 15 0 2594.29 2091.42 472.47 o 5 15 0 15682.40 16942.48 1054.45 o 7 15 0 448.32 529.66 433.03 o 9 15 0 1438.39 1689.12 721.44 o 11 15 0 6130.28 7328.68 1041.28 o 0 16 0 13264.46 11299.85 1226.24 o 2 16 0 78.14 250.33 445.52 o 4 16 0 6092.99 6426.59 761.07 o 6 16 0 4216.16 4050.78 653.96 o 8 16 0 2666.71 2546.35 527.78 o 1 17 0 440.60 1111.65 528.70 o 3 17 0 451.75 1550.58 756.67 o 5 17 0 1884.77 2410.56 784.84 o 7 17 0 207.88 923.41 513.52 o -21 1 1 0.57 421.08 446.32 o -19 1 1 348.74 890.18 495.86 o -17 1 1 3078.03 2918.20 449.63 o -15 1 1 397.60 565.30 265.96 o -13 1 1 8.71 108.51 180.95 o -11 1 1 14130.20 14453.51 917.68 o -9 1 1 12491.55 12609.82 409.70 o -7 1 1 3182.21 2551.00 541.96 o -5 1 1 25.73 -48.03 104.32 o -3 1 1 1.45 12.03 37.59 o -1 1 1 118.35 206.83 46.96 o 1 1 1 296.48 446.34 65.67 o 3 1 1 9864.56 11797.01 187.79 o 5 1 1 9969.08 9866.14 185.72 o 7 1 1 11482.86 11024.45 262.85 o 9 1 1 392.85 221.06 92.81 o 11 1 1 1880.05 1863.51 150.76 o 13 1 1 7265.11 6737.95 526.98 o 15 1 1 995.65 1436.70 315.58 o 17 1 1 5922.26 6103.98 559.90 o 19 1 1 76.41 1256.73 431.25 o 21 1 1 247.94 446.64 451.15 o -22 2 1 267.29 517.93 469.94 o -20 2 1 359.48 1257.84 726.76 o -18 2 1 2475.24 1951.17 633.15 o -16 2 1 552.72 452.21 287.14 o -14 2 1 42.97 401.53 229.59 o -12 2 1 870.14 1153.85 248.04 o -10 2 1 438.49 452.61 113.42 o -8 2 1 8537.16 8454.58 194.39 o -6 2 1 609.32 410.02 67.33 o -4 2 1 4696.62 4718.65 209.33 o -2 2 1 2438.35 2347.60 141.78 o 0 2 1 1335.21 1369.01 133.07 o 2 2 1 1336.71 1368.49 152.86 o 4 2 1 607.36 337.03 74.10 o 6 2 1 11399.57 12621.80 1019.48 o 8 2 1 1532.22 1568.94 105.37 o 10 2 1 16826.65 17295.47 423.00 o 12 2 1 36.78 6.77 249.77 o 14 2 1 2064.33 2613.39 364.51 o 16 2 1 2731.23 2666.05 409.99 o 18 2 1 2732.12 2039.92 438.36 o 20 2 1 253.40 4.33 363.01 o 22 2 1 298.47 692.53 477.92 o -21 3 1 2389.68 2235.30 534.43 o -19 3 1 535.16 352.44 491.74 o -17 3 1 1528.59 1141.16 355.79 o -15 3 1 888.36 1207.00 310.21 o -13 3 1 15795.48 16798.85 686.03 o -11 3 1 6920.24 6431.46 700.61 o -9 3 1 50289.22 48844.25 827.26 o -7 3 1 46392.15 45213.14 611.60 o -5 3 1 4676.11 4366.19 182.72 o -3 3 1 2634.72 2412.43 144.26 o -1 3 1 12656.94 11912.77 341.45 o 1 3 1 116.00 67.05 91.18 o 3 3 1 3146.54 2902.84 151.42 o 5 3 1 34599.80 33665.14 558.51 o 7 3 1 4294.64 4495.59 173.64 o 9 3 1 1459.76 1425.20 133.94 o 11 3 1 798.74 673.31 148.44 o 13 3 1 1870.06 1148.87 280.98 o 15 3 1 176.27 306.60 257.95 o 17 3 1 5.05 320.94 347.55 o 19 3 1 70.90 125.73 499.28 o 21 3 1 181.16 662.11 456.21 o -22 4 1 701.02 1372.69 505.16 o -20 4 1 123.72 525.87 396.91 o -18 4 1 488.52 890.47 556.64 o -16 4 1 326.06 430.37 303.88 o -14 4 1 3010.51 2856.03 394.17 o -12 4 1 514.24 238.80 296.38 o -10 4 1 247.77 -99.96 410.42 o -8 4 1 5982.49 5242.93 208.66 o -6 4 1 44.19 -67.46 115.09 o -4 4 1 183.67 529.40 116.75 o -2 4 1 752.26 606.22 146.61 o 0 4 1 7727.13 9031.91 341.73 o 2 4 1 19316.47 18874.40 561.08 o 4 4 1 695.74 741.24 142.12 o 6 4 1 2205.78 2488.99 173.97 o 8 4 1 48627.84 46754.61 678.04 o 10 4 1 33149.95 31305.90 813.24 o 12 4 1 2337.27 2113.51 226.64 o 14 4 1 412.67 997.21 289.14 o 16 4 1 1959.44 2813.09 588.25 o 18 4 1 291.47 78.97 372.37 o 20 4 1 20.93 316.18 413.27 o 22 4 1 14.74 761.83 469.94 o -21 5 1 361.98 619.13 474.42 o -19 5 1 911.83 1272.28 429.97 o -17 5 1 4931.66 6030.91 609.89 o -15 5 1 96.70 149.73 278.48 o -13 5 1 731.68 799.88 273.64 o -11 5 1 21415.47 20975.81 646.41 o -9 5 1 26903.93 27249.77 510.23 o -7 5 1 15.73 -85.73 134.03 o -5 5 1 673.07 375.07 197.31 o -3 5 1 4827.29 4250.96 315.00 o -1 5 1 7336.43 7542.40 552.64 o 1 5 1 16094.42 14778.40 478.40 o 3 5 1 351.96 265.57 227.41 o 5 5 1 2053.96 2120.76 215.01 o 7 5 1 3165.54 3839.91 229.18 o 9 5 1 5856.73 5810.28 246.25 o 11 5 1 1394.56 706.12 361.52 o 13 5 1 67.58 28.14 236.96 o 15 5 1 77.15 248.46 411.74 o 17 5 1 1901.68 1852.07 558.29 o 19 5 1 3254.71 3839.72 1133.45 o 21 5 1 1.75 138.53 969.25 o -20 6 1 216.56 1082.73 479.40 o -18 6 1 737.79 558.96 389.14 o -16 6 1 1408.34 1544.84 405.74 o -14 6 1 5142.69 5386.88 523.64 o -12 6 1 316.59 363.55 167.32 o -10 6 1 392.16 437.66 137.15 o -8 6 1 736.07 332.46 147.27 o -6 6 1 12552.64 11569.39 528.52 o -4 6 1 3591.53 3083.54 271.74 o -2 6 1 10297.32 8227.20 404.62 o 0 6 1 2999.96 2888.53 277.35 o 2 6 1 7804.77 7318.24 382.65 o 4 6 1 4614.33 4266.58 310.81 o 6 6 1 15208.62 13533.44 414.02 o 8 6 1 11896.21 12009.65 402.65 o 10 6 1 1956.69 2114.99 268.11 o 12 6 1 5489.54 5910.72 466.16 o 14 6 1 299.03 10.21 254.28 o 16 6 1 2996.38 2564.32 814.77 o 18 6 1 894.75 828.81 522.97 o 20 6 1 2173.85 2295.07 571.27 o -21 7 1 1076.48 1561.27 667.18 o -19 7 1 3525.79 3832.69 617.10 o -17 7 1 211.50 189.16 699.13 o -15 7 1 2781.86 4209.81 532.12 o -13 7 1 7761.05 8350.75 609.61 o -11 7 1 16080.92 15052.33 532.15 o -9 7 1 7841.56 8048.58 402.63 o -7 7 1 9270.80 10381.55 406.09 o -5 7 1 5282.79 4890.30 356.43 o -3 7 1 5339.31 4424.72 404.52 o -1 7 1 3852.39 4112.50 676.11 o 1 7 1 4888.96 5012.40 360.41 o 3 7 1 22703.26 20316.55 661.15 o 5 7 1 88.44 120.55 169.40 o 7 7 1 717.85 197.66 217.55 o 9 7 1 2.36 -52.49 154.41 o 11 7 1 9133.79 9030.82 786.31 o 13 7 1 681.12 269.07 292.68 o 15 7 1 5004.65 4757.43 547.03 o 17 7 1 2458.19 2562.74 518.86 o 19 7 1 38.77 1085.13 486.90 o 21 7 1 37.63 -56.10 465.18 o -20 8 1 3307.97 4963.08 1040.96 o -18 8 1 194.91 1229.53 462.38 o -16 8 1 6165.99 6050.08 933.13 o -14 8 1 4979.69 4748.35 531.64 o -12 8 1 164.13 191.29 194.64 o -10 8 1 2161.67 1973.32 315.58 o -8 8 1 253.55 -221.72 241.96 o -6 8 1 221.76 1.54 230.24 o -4 8 1 12688.58 11939.24 540.56 o -2 8 1 2768.13 2552.56 322.29 o 0 8 1 365.13 644.05 239.40 o 2 8 1 1267.92 1032.73 254.32 o 4 8 1 311.54 -46.07 190.72 o 6 8 1 15291.87 16044.52 662.08 o 8 8 1 47086.55 44350.18 1103.48 o 10 8 1 5738.28 6313.68 377.60 o 12 8 1 3103.08 2942.80 433.41 o 14 8 1 3641.41 4491.25 526.36 o 16 8 1 5494.61 5631.91 629.63 o 18 8 1 1815.61 1717.51 513.30 o 20 8 1 57.14 331.81 460.51 o -19 9 1 418.60 639.54 456.02 o -17 9 1 2167.69 2255.92 518.85 o -15 9 1 6356.62 6309.76 648.06 o -13 9 1 11900.27 11669.85 569.62 o -11 9 1 21347.71 23475.99 1214.13 o -9 9 1 14320.87 13631.81 632.18 o -7 9 1 571.11 477.90 251.71 o -5 9 1 5009.01 5720.09 452.71 o -3 9 1 40.48 -244.68 371.80 o -1 9 1 1122.60 422.23 257.49 o 1 9 1 47696.20 44271.70 1139.15 o 3 9 1 24673.11 22600.32 783.55 o 5 9 1 3631.10 3369.80 371.81 o 7 9 1 5047.01 5754.02 553.92 o 9 9 1 251.08 251.39 247.03 o 11 9 1 2022.75 2270.22 520.18 o 13 9 1 1022.55 997.03 427.78 o 15 9 1 383.61 1134.17 710.43 o 17 9 1 150.33 -153.61 398.88 o 19 9 1 462.13 867.63 459.65 o -18 10 1 5132.48 5387.81 1281.79 o -16 10 1 4484.83 4680.46 643.78 o -14 10 1 12.05 916.06 509.57 o -12 10 1 21.85 -31.64 362.49 o -10 10 1 2070.23 1312.23 525.90 o -8 10 1 4582.43 4466.48 454.34 o -6 10 1 210.74 39.84 225.43 o -4 10 1 15920.04 15178.44 697.57 o -2 10 1 9.83 -30.79 214.73 o 0 10 1 6186.71 5395.02 837.32 o 2 10 1 318.57 199.75 229.67 o 4 10 1 1837.60 1730.64 349.47 o 6 10 1 737.66 580.16 266.37 o 8 10 1 31245.90 28539.91 949.88 o 10 10 1 18323.42 20589.62 1661.08 o 12 10 1 7908.87 8161.78 859.79 o 14 10 1 159.39 47.75 455.27 o 16 10 1 2801.18 3205.31 567.34 o 18 10 1 531.72 601.83 446.65 o -17 11 1 4633.04 4406.74 873.18 o -15 11 1 5540.54 4980.00 879.44 o -13 11 1 8659.74 9568.47 1165.82 o -11 11 1 15970.99 15102.32 1140.10 o -9 11 1 15489.53 13370.53 710.87 o -7 11 1 166.80 -221.80 221.80 o -5 11 1 2815.28 2252.72 374.86 o -3 11 1 883.04 1072.35 323.53 o -1 11 1 8233.35 7974.38 702.59 o 1 11 1 19698.05 19181.39 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