#------------------------------------------------------------------------------ #$Date: 2010-10-08 09:13:40 +0300 (Fri, 08 Oct 2010) $ #$Revision: 1452 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2226285.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_2226285_Fobs loop_ _publ_author_name 'Li, Li-Min' 'Guo, Huan-Mei' 'Jian, Fang-Fang' 'Zhang, Zeng-Hui' 'Zhang, Ning' _publ_section_title ; Tetraimidazolebis(trichloroacetato)copper(II) ; _journal_coeditor_code SJ2779 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m682 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 108.120 _cell_angle_beta 92.926 _cell_angle_gamma 95.176 _cell_length_a 10.0540 _cell_length_b 10.5390 _cell_length_c 12.9590 _exptl_crystal_F_000 662.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file sj2779Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wf09265 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 211.38 _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 4 0 0 1811.24 2014.06 99.82 o 5 0 0 2147.14 2497.68 147.34 o 6 0 0 777.95 812.88 22.83 o 7 0 0 3643.98 4419.07 181.52 o 8 0 0 675.02 793.56 24.32 o 9 0 0 966.71 1020.33 34.41 o 10 0 0 80.17 68.59 6.41 o 11 0 0 15.27 15.57 4.72 o 12 0 0 104.75 122.89 15.92 o -13 1 0 188.99 221.46 23.50 o -12 1 0 322.91 348.99 22.90 o -11 1 0 34.09 36.41 9.25 o -10 1 0 1.90 2.89 4.02 o -9 1 0 2.43 2.51 2.55 o -8 1 0 154.39 194.07 15.48 o -7 1 0 1806.38 2302.33 74.53 o -6 1 0 148.82 160.66 3.88 o -5 1 0 4367.73 5188.33 382.93 o -2 1 0 151.48 127.50 2.43 o 1 1 0 12262.10 14206.37 1521.30 o 2 1 0 289.63 280.34 7.98 o 3 1 0 1649.79 1689.07 77.64 o 4 1 0 897.57 904.59 39.06 o 5 1 0 2.77 4.60 0.90 o 6 1 0 301.92 361.16 10.29 o 7 1 0 619.83 617.95 15.66 o 8 1 0 366.84 426.75 11.96 o 9 1 0 13.50 26.46 2.06 o 10 1 0 69.72 66.65 3.41 o 11 1 0 1.90 4.45 3.23 o 12 1 0 18.01 13.40 4.62 o -13 2 0 95.94 100.78 16.82 o -12 2 0 498.72 535.60 37.24 o -11 2 0 14.43 16.78 7.41 o -10 2 0 451.54 492.22 26.88 o -9 2 0 324.14 377.76 19.80 o -8 2 0 401.30 481.43 23.05 o -7 2 0 1.69 7.56 2.57 o -6 2 0 1901.41 2185.55 90.74 o -5 2 0 22.47 21.99 2.92 o -4 2 0 324.96 373.39 8.56 o -3 2 0 7924.64 3847.15 3594.70 o -2 2 0 620.94 626.02 26.19 o -1 2 0 22.28 31.08 2.29 o 0 2 0 41.33 41.34 0.91 o 1 2 0 588.70 526.86 16.13 o 2 2 0 2057.43 2123.44 69.99 o 3 2 0 5790.48 7289.57 419.29 o 4 2 0 1704.42 1645.35 53.96 o 5 2 0 2487.19 2843.29 116.62 o 6 2 0 1130.60 1337.55 35.04 o 7 2 0 734.67 796.16 22.39 o 8 2 0 130.55 149.58 6.00 o 9 2 0 64.42 73.54 3.34 o 10 2 0 275.34 310.64 13.39 o 11 2 0 59.56 70.07 3.51 o 12 2 0 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6067.61 7573.25 458.85 o -3 4 0 29.87 48.16 3.94 o -2 4 0 12331.10 14581.40 1170.47 o -1 4 0 567.24 574.98 14.06 o 0 4 0 11575.72 14089.07 1090.28 o 1 4 0 637.13 656.79 22.57 o 2 4 0 27.75 35.16 2.20 o 3 4 0 143.45 173.61 3.53 o 4 4 0 9747.40 11819.71 718.00 o 5 4 0 667.06 659.00 14.92 o 6 4 0 466.81 486.18 14.45 o 7 4 0 77.72 83.28 3.50 o 8 4 0 576.92 607.95 18.97 o 9 4 0 296.90 310.96 10.05 o 10 4 0 171.46 194.64 6.45 o 11 4 0 532.62 614.54 30.22 o -12 5 0 147.53 134.95 15.47 o -11 5 0 11.57 13.11 7.62 o -10 5 0 14.66 11.97 3.96 o -9 5 0 1392.08 1542.12 84.06 o -8 5 0 1112.51 1242.79 63.39 o -7 5 0 921.55 1022.97 41.41 o -6 5 0 29.28 33.65 3.34 o -5 5 0 374.75 454.08 11.16 o -4 5 0 1390.67 1089.87 229.09 o -3 5 0 313.13 273.50 69.59 o -2 5 0 22.61 21.48 5.33 o -1 5 0 5727.83 7247.07 421.73 o 0 5 0 2.84 0.85 0.35 o 1 5 0 346.43 455.70 20.19 o 2 5 0 442.09 453.41 21.11 o 3 5 0 665.86 729.48 17.32 o 4 5 0 442.69 426.12 9.23 o 5 5 0 1657.64 1691.72 48.57 o 6 5 0 376.04 379.88 10.13 o 7 5 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1099.66 1120.56 68.99 o -2 7 0 1208.56 1186.59 31.11 o -1 7 0 5353.17 6611.98 305.60 o 0 7 0 653.63 656.65 36.43 o 1 7 0 1056.92 1066.08 59.88 o 2 7 0 114.23 100.55 11.87 o 3 7 0 35.03 39.69 4.72 o 4 7 0 12.70 19.70 6.66 o 5 7 0 1395.53 1442.33 65.13 o 6 7 0 978.23 1040.01 29.12 o 7 7 0 1.75 2.83 1.05 o 8 7 0 47.44 46.26 3.00 o 9 7 0 952.89 931.07 33.81 o -11 8 0 180.97 184.91 16.32 o -10 8 0 41.31 50.53 10.21 o -9 8 0 6.44 1.92 3.88 o -8 8 0 12.11 18.70 5.39 o -7 8 0 197.99 202.98 10.94 o -6 8 0 2552.03 2733.69 106.56 o -5 8 0 1277.73 1147.06 145.33 o -4 8 0 1134.36 1183.56 72.09 o -3 8 0 53.00 65.88 3.33 o -2 8 0 61.42 69.33 2.71 o -1 8 0 96.84 92.52 2.76 o 0 8 0 2010.94 2211.46 126.33 o 1 8 0 575.15 557.75 26.95 o 2 8 0 4038.69 4416.74 357.10 o 3 8 0 1142.88 1558.80 105.12 o 4 8 0 271.07 282.04 24.18 o 5 8 0 120.85 103.81 8.51 o 6 8 0 316.28 324.26 17.85 o 7 8 0 11.00 1.07 3.84 o -10 9 0 7.00 6.52 3.17 o -9 9 0 3.71 3.32 2.21 o -8 9 0 3.57 6.27 2.65 o -7 9 0 1.04 2.17 1.34 o -6 9 0 115.10 125.67 8.48 o -5 9 0 1100.38 1130.90 87.56 o -4 9 0 477.62 495.96 18.95 o -3 9 0 671.79 641.96 20.95 o -2 9 0 42.77 40.95 1.97 o -1 9 0 1200.15 1295.68 66.74 o 0 9 0 155.35 155.76 16.59 o 1 9 0 324.69 369.01 28.26 o 2 9 0 20.27 30.45 5.11 o 3 9 0 427.72 457.74 24.47 o 4 9 0 165.82 162.71 11.72 o 5 9 0 214.04 196.28 21.31 o 6 9 0 115.49 140.24 18.00 o -9 10 0 0.51 -1.77 3.31 o -8 10 0 28.81 22.16 4.97 o -7 10 0 41.04 54.36 3.60 o -6 10 0 327.07 354.24 12.63 o -5 10 0 479.16 458.27 34.08 o -4 10 0 488.73 450.73 25.42 o -3 10 0 403.26 375.44 17.71 o -2 10 0 2.91 2.34 1.22 o -1 10 0 3.14 3.60 4.62 o 0 10 0 380.51 390.32 21.79 o 1 10 0 722.40 729.03 55.60 o 2 10 0 585.30 704.85 54.72 o 3 10 0 57.01 50.98 12.50 o 4 10 0 2.20 2.72 5.69 o 5 10 0 67.73 124.63 19.51 o 6 10 0 246.72 256.26 18.34 o -8 11 0 74.76 66.96 5.74 o -7 11 0 39.79 40.55 3.23 o -6 11 0 132.11 139.46 7.88 o -5 11 0 65.35 80.75 5.54 o -4 11 0 0.80 2.60 1.23 o -3 11 0 89.15 83.32 7.40 o -2 11 0 141.85 140.82 18.14 o -1 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