#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/45/2234507.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_2234507_Fobs loop_ _publ_author_name 'Cao, Gang' 'Guo, Ting' 'Xu, Sen' _publ_section_title ; Bis[(1H-1,2,3-benzotriazol-1-yl)methyl 2,2-dimethylpropanoato-\kN^3^]dichloridocopper(II) ; _journal_coeditor_code BH2425 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m607 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.499 _cell_angle_gamma 90.000 _cell_length_a 10.1929 _cell_length_b 14.5760 _cell_length_c 9.2565 _exptl_crystal_F_000 622.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file bh2425Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NANHANG5_0m in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 164.38 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 16851.28 16114.87 181.23 o 2 0 0 52.31 78.68 9.46 o 3 0 0 19605.42 21046.62 188.13 o 4 0 0 175.01 141.42 15.04 o 5 0 0 1502.00 1384.25 51.11 o 6 0 0 911.81 828.44 41.99 o 7 0 0 1075.46 1040.95 51.65 o 8 0 0 11.51 19.06 6.91 o 9 0 0 145.87 200.93 38.00 o 10 0 0 203.26 261.15 41.93 o 11 0 0 214.63 230.72 76.62 o 12 0 0 12.84 31.69 19.01 o 1 1 0 2754.69 2788.53 53.68 o 2 1 0 675.05 646.69 22.35 o 3 1 0 324.85 317.86 15.15 o 4 1 0 2298.92 2343.70 46.59 o 5 1 0 1658.62 1730.74 44.13 o 6 1 0 569.80 582.80 27.91 o 7 1 0 1052.85 1015.14 41.35 o 8 1 0 9.34 30.33 5.19 o 9 1 0 5.39 9.30 6.69 o 10 1 0 90.42 89.80 10.57 o 11 1 0 16.77 -0.94 11.96 o 12 1 0 1.92 -8.70 21.23 o 0 2 0 5808.44 5848.15 98.85 o 1 2 0 16232.21 16981.96 177.49 o 2 2 0 3302.37 3201.45 53.69 o 3 2 0 12.86 27.34 3.65 o 4 2 0 15.63 43.11 4.42 o 5 2 0 3323.64 3366.13 67.85 o 6 2 0 2170.55 2162.87 59.04 o 7 2 0 64.13 68.45 7.60 o 8 2 0 23.11 29.96 5.33 o 9 2 0 168.78 161.65 17.66 o 10 2 0 317.50 280.49 34.64 o 11 2 0 89.95 72.70 10.74 o 1 3 0 5483.56 5512.79 67.84 o 2 3 0 3006.87 3087.77 62.50 o 3 3 0 8232.13 8558.57 113.53 o 4 3 0 605.89 537.52 22.53 o 5 3 0 939.00 908.56 33.29 o 6 3 0 210.94 205.94 13.07 o 7 3 0 31.19 35.16 6.67 o 8 3 0 277.09 281.94 22.64 o 9 3 0 26.81 47.19 8.07 o 10 3 0 7.45 40.49 13.88 o 11 3 0 5.39 23.15 8.98 o 0 4 0 38.66 87.03 10.20 o 1 4 0 1326.63 1243.53 32.75 o 2 4 0 1828.97 1684.79 42.18 o 3 4 0 6738.93 6767.89 91.37 o 4 4 0 3970.18 3999.88 70.12 o 5 4 0 30.57 25.07 3.98 o 6 4 0 352.58 386.67 22.09 o 7 4 0 468.95 442.27 28.01 o 8 4 0 976.68 884.55 54.38 o 9 4 0 129.29 161.21 19.25 o 10 4 0 41.05 53.59 7.79 o 11 4 0 96.96 100.08 10.53 o 1 5 0 169.56 181.69 11.71 o 2 5 0 139.74 176.52 12.47 o 3 5 0 240.77 297.77 18.38 o 4 5 0 1090.60 1219.85 37.49 o 5 5 0 63.27 58.92 5.80 o 6 5 0 14.35 23.55 4.31 o 7 5 0 61.06 78.55 9.89 o 8 5 0 143.96 142.78 16.17 o 9 5 0 105.28 118.16 13.18 o 10 5 0 59.64 42.09 8.01 o 11 5 0 60.49 41.07 9.37 o 0 6 0 265.50 328.02 22.86 o 1 6 0 3318.64 3404.80 59.77 o 2 6 0 1165.29 1064.82 30.50 o 3 6 0 3271.31 3060.57 62.58 o 4 6 0 240.07 202.92 13.37 o 5 6 0 709.78 735.08 30.71 o 6 6 0 113.41 137.09 11.24 o 7 6 0 562.34 510.57 39.53 o 8 6 0 262.62 258.54 26.38 o 9 6 0 494.97 489.19 38.02 o 10 6 0 115.32 118.39 15.61 o 11 6 0 0.61 -6.40 9.89 o 1 7 0 815.08 888.26 31.12 o 2 7 0 180.77 161.14 10.13 o 3 7 0 88.84 75.97 6.62 o 4 7 0 498.47 511.87 24.26 o 5 7 0 79.16 79.16 7.89 o 6 7 0 20.13 24.59 6.69 o 7 7 0 373.11 379.66 32.27 o 8 7 0 12.51 22.06 6.37 o 9 7 0 2.21 15.01 7.60 o 10 7 0 13.29 7.91 9.57 o 11 7 0 11.11 6.06 10.91 o 0 8 0 4110.41 4255.13 108.41 o 1 8 0 2075.22 2126.89 53.61 o 2 8 0 1859.75 1709.15 44.30 o 3 8 0 256.26 215.60 14.02 o 4 8 0 330.29 289.51 20.05 o 5 8 0 229.19 256.28 18.68 o 6 8 0 49.87 65.81 8.76 o 7 8 0 266.93 304.26 32.52 o 8 8 0 383.49 375.22 32.52 o 9 8 0 198.85 192.07 22.50 o 10 8 0 39.46 21.38 14.64 o 1 9 0 538.13 534.71 25.84 o 2 9 0 437.93 418.43 20.25 o 3 9 0 26.13 32.73 3.14 o 4 9 0 222.03 203.83 15.39 o 5 9 0 10.38 22.46 6.08 o 6 9 0 521.68 592.66 42.05 o 7 9 0 37.97 57.94 9.80 o 8 9 0 10.67 15.72 7.04 o 9 9 0 133.17 136.04 12.90 o 10 9 0 53.31 93.59 13.56 o 0 10 0 1766.86 1664.51 72.73 o 1 10 0 1407.97 1350.57 46.28 o 2 10 0 274.96 268.30 15.56 o 3 10 0 149.41 125.28 8.15 o 4 10 0 85.06 105.46 9.95 o 5 10 0 216.78 225.99 27.80 o 6 10 0 727.78 715.48 59.46 o 7 10 0 278.26 279.29 32.37 o 8 10 0 127.72 103.65 14.11 o 9 10 0 37.05 36.62 12.35 o 1 11 0 136.60 125.59 12.57 o 2 11 0 270.71 251.36 15.08 o 3 11 0 174.43 163.39 11.20 o 4 11 0 19.33 40.04 6.78 o 5 11 0 46.68 47.86 7.48 o 6 11 0 3.07 11.70 7.63 o 7 11 0 41.45 55.89 8.69 o 8 11 0 12.10 14.17 18.10 o 9 11 0 34.43 48.99 18.78 o 0 12 0 570.03 519.52 39.42 o 1 12 0 20.69 40.93 9.52 o 2 12 0 18.67 24.25 5.81 o 3 12 0 21.68 16.03 6.25 o 4 12 0 1288.29 1273.82 79.18 o 5 12 0 1394.83 1378.30 86.09 o 6 12 0 496.04 502.97 46.38 o 7 12 0 5.10 4.56 9.08 o 8 12 0 2.85 0.30 13.58 o 1 13 0 49.25 71.42 8.54 o 2 13 0 91.18 81.44 10.80 o 3 13 0 2.50 -3.42 9.09 o 4 13 0 23.12 29.20 8.44 o 5 13 0 47.22 21.43 10.60 o 6 13 0 1.31 13.60 9.21 o 7 13 0 10.25 7.39 11.79 o 0 14 0 19.18 28.48 10.66 o 1 14 0 57.92 75.82 11.33 o 2 14 0 62.22 77.86 19.82 o 3 14 0 152.85 175.98 26.59 o 4 14 0 343.42 321.98 40.24 o 5 14 0 436.11 373.64 39.39 o 6 14 0 222.90 191.33 18.48 o 7 14 0 24.57 56.05 19.02 o 1 15 0 147.47 136.45 18.63 o 2 15 0 122.50 126.24 30.51 o 3 15 0 0.09 17.06 12.08 o 4 15 0 2.64 -5.41 12.23 o 5 15 0 10.50 12.66 13.36 o 6 15 0 11.52 24.06 14.95 o 0 16 0 9.71 18.15 13.19 o 1 16 0 71.91 75.05 16.27 o 2 16 0 127.48 161.27 30.69 o 3 16 0 269.72 209.39 35.64 o 4 16 0 94.14 139.25 37.83 o 1 17 0 1.83 -13.29 14.93 o 2 17 0 0.22 8.12 15.46 o -12 1 1 343.33 195.67 26.86 o -11 1 1 410.96 472.08 52.04 o -10 1 1 96.08 112.19 13.65 o -9 1 1 1.54 19.31 6.99 o -8 1 1 3.21 28.85 5.87 o -7 1 1 2126.29 2149.48 53.14 o -6 1 1 2430.47 2294.78 55.05 o -5 1 1 4322.01 4265.46 69.86 o -4 1 1 26.09 48.35 5.11 o -3 1 1 40.64 88.45 7.10 o -2 1 1 28.43 42.01 5.33 o -1 1 1 37.12 49.92 6.23 o 0 1 1 2982.67 2913.60 80.31 o 1 1 1 881.78 855.65 28.50 o 2 1 1 24367.12 24555.49 228.31 o 3 1 1 17377.81 17972.41 160.54 o 4 1 1 7992.45 7918.64 102.50 o 5 1 1 853.61 756.84 32.04 o 6 1 1 38.44 42.88 4.97 o 7 1 1 2.33 25.73 5.22 o 8 1 1 2.96 4.88 5.77 o 9 1 1 122.38 157.30 21.64 o 10 1 1 275.08 257.84 30.15 o 11 1 1 172.20 189.02 15.52 o -12 2 1 10.47 31.35 21.22 o -11 2 1 13.93 5.22 9.83 o -10 2 1 72.00 51.73 14.78 o -9 2 1 279.84 286.18 22.99 o -8 2 1 154.68 176.07 14.06 o -7 2 1 239.63 243.85 15.98 o -6 2 1 6.98 19.70 4.41 o -5 2 1 661.99 662.93 25.73 o -4 2 1 688.19 793.23 29.29 o -3 2 1 468.11 523.53 20.83 o -2 2 1 2573.92 2409.74 44.29 o -1 2 1 3880.85 3718.50 78.97 o 0 2 1 401.16 420.24 21.06 o 1 2 1 4010.88 4062.10 67.77 o 2 2 1 3812.45 3853.63 62.90 o 3 2 1 56.66 104.46 8.37 o 4 2 1 575.10 517.26 23.65 o 5 2 1 1328.94 1412.83 46.03 o 6 2 1 166.49 185.50 15.26 o 7 2 1 5.81 19.72 5.41 o 8 2 1 0.61 4.84 6.40 o 9 2 1 0.09 2.23 6.60 o 10 2 1 39.81 32.20 11.45 o 11 2 1 19.99 35.82 13.24 o -11 3 1 107.61 87.61 24.58 o -10 3 1 62.68 84.92 10.06 o -9 3 1 320.52 330.67 26.93 o -8 3 1 1040.28 1101.04 51.57 o -7 3 1 355.10 366.77 24.54 o -6 3 1 736.73 756.09 30.14 o -5 3 1 6.81 12.76 2.46 o -4 3 1 1180.26 1185.32 37.66 o -3 3 1 3020.33 2981.33 54.80 o -2 3 1 2854.66 2688.47 54.35 o -1 3 1 4514.29 4217.04 79.07 o 0 3 1 1444.41 1380.04 72.97 o 1 3 1 12084.40 12143.11 182.43 o 2 3 1 1019.77 999.36 32.63 o 3 3 1 879.74 812.25 24.16 o 4 3 1 980.94 863.31 29.44 o 5 3 1 994.24 923.87 31.41 o 6 3 1 784.33 734.75 34.45 o 7 3 1 266.75 270.14 18.96 o 8 3 1 592.49 631.18 39.38 o 9 3 1 69.42 73.03 8.02 o 10 3 1 170.40 161.84 23.99 o 11 3 1 54.45 73.79 11.90 o -11 4 1 34.00 33.87 10.44 o -10 4 1 97.07 136.50 14.69 o -9 4 1 29.51 28.45 6.15 o -8 4 1 737.45 752.74 41.70 o -7 4 1 1009.43 1059.49 48.46 o -6 4 1 92.47 79.74 11.95 o -5 4 1 1098.87 984.04 31.10 o -4 4 1 1393.48 1345.32 44.79 o -3 4 1 19.05 20.66 4.78 o -2 4 1 2427.51 2509.03 62.75 o -1 4 1 2.53 3.24 2.05 o 0 4 1 3318.38 3431.33 52.59 o 1 4 1 2842.86 3013.19 54.36 o 2 4 1 284.41 310.84 16.26 o 3 4 1 475.94 445.02 16.16 o 4 4 1 1016.79 1080.79 33.05 o 5 4 1 7.50 2.12 2.43 o 6 4 1 58.65 70.26 6.62 o 7 4 1 321.51 337.48 23.17 o 8 4 1 51.94 50.71 7.27 o 9 4 1 202.90 215.60 15.51 o 10 4 1 32.25 37.41 8.08 o 11 4 1 0.01 17.18 12.54 o -11 5 1 3.50 -18.91 18.91 o -10 5 1 348.49 320.56 24.97 o -9 5 1 502.36 514.40 37.83 o -8 5 1 729.95 802.69 52.17 o -7 5 1 6.78 13.19 6.08 o -6 5 1 50.21 45.87 4.87 o -5 5 1 148.96 136.40 11.53 o -4 5 1 4828.24 4765.89 89.86 o -3 5 1 6731.07 6712.60 113.40 o -2 5 1 3518.68 3414.74 81.66 o -1 5 1 694.53 673.74 24.28 o 0 5 1 164.34 194.79 12.12 o 1 5 1 712.19 702.19 27.15 o 2 5 1 4736.06 4593.38 72.79 o 3 5 1 5619.04 5640.75 67.34 o 4 5 1 569.31 553.25 22.48 o 5 5 1 17.04 20.71 2.57 o 6 5 1 123.29 139.05 13.29 o 7 5 1 520.58 484.91 34.30 o 8 5 1 502.56 497.48 29.89 o 9 5 1 655.31 634.18 47.68 o 10 5 1 14.20 10.84 8.41 o 11 5 1 6.54 6.97 9.99 o -11 6 1 0.44 -4.66 11.21 o -10 6 1 42.50 23.07 12.36 o -9 6 1 60.58 82.82 8.90 o -8 6 1 32.98 52.15 6.52 o -7 6 1 0.13 13.90 5.30 o -6 6 1 74.61 83.97 10.74 o -5 6 1 33.57 37.24 3.65 o -4 6 1 630.73 715.02 33.22 o -3 6 1 101.25 106.89 11.48 o -2 6 1 61.27 67.92 5.66 o -1 6 1 578.94 634.42 25.70 o 0 6 1 13.19 10.92 2.19 o 1 6 1 999.35 1086.10 33.91 o 2 6 1 23.74 19.28 3.08 o 3 6 1 114.57 141.48 11.96 o 4 6 1 366.65 394.31 18.53 o 5 6 1 228.98 209.03 17.54 o 6 6 1 18.58 38.10 6.47 o 7 6 1 0.32 4.81 5.75 o 8 6 1 10.72 13.44 6.13 o 9 6 1 5.05 8.94 7.34 o 10 6 1 3.33 2.62 9.16 o 11 6 1 10.64 21.50 10.10 o -11 7 1 1.61 20.75 16.32 o -10 7 1 45.86 58.03 9.29 o -9 7 1 440.11 438.19 33.67 o -8 7 1 774.28 740.25 49.95 o -7 7 1 475.64 442.78 35.16 o -6 7 1 6.67 11.07 5.68 o -5 7 1 405.76 435.86 27.45 o -4 7 1 1028.66 961.93 33.82 o -3 7 1 2071.53 2058.85 68.41 o -2 7 1 784.99 702.25 23.60 o -1 7 1 58.03 35.32 4.76 o 0 7 1 263.23 262.97 14.63 o 1 7 1 1071.84 1044.14 35.20 o 2 7 1 5764.28 5936.17 92.09 o 3 7 1 5094.77 5092.03 90.71 o 4 7 1 1426.88 1472.30 49.73 o 5 7 1 19.23 35.29 4.95 o 6 7 1 94.60 103.94 15.03 o 7 7 1 840.45 809.56 39.19 o 8 7 1 692.32 695.28 50.06 o 9 7 1 251.46 209.37 21.40 o 10 7 1 3.52 26.61 8.78 o -10 8 1 135.01 121.65 20.59 o -9 8 1 73.55 76.88 14.03 o -8 8 1 19.01 36.66 7.77 o -7 8 1 13.64 17.48 6.14 o -6 8 1 0.74 1.19 5.06 o -5 8 1 293.46 256.65 17.96 o -4 8 1 112.40 90.69 8.15 o -3 8 1 253.35 294.19 15.15 o -2 8 1 2008.73 2008.48 45.07 o -1 8 1 475.01 493.37 22.48 o 0 8 1 621.85 580.99 25.75 o 1 8 1 1970.37 1964.67 52.39 o 2 8 1 33.53 55.03 4.47 o 3 8 1 154.09 149.78 11.50 o 4 8 1 389.49 368.31 22.40 o 5 8 1 120.96 160.23 16.70 o 6 8 1 34.20 36.51 5.50 o 7 8 1 168.62 155.78 16.70 o 8 8 1 11.66 -0.41 7.14 o 9 8 1 3.11 4.00 8.54 o 10 8 1 21.09 9.75 9.50 o -10 9 1 1.27 -9.91 10.87 o -9 9 1 8.04 10.45 9.61 o -8 9 1 157.01 134.67 30.41 o -7 9 1 590.26 655.18 56.55 o -6 9 1 1124.57 1143.79 76.91 o -5 9 1 238.47 265.91 29.78 o -4 9 1 336.78 310.06 25.53 o -3 9 1 410.59 362.05 17.90 o -2 9 1 1190.90 1041.19 33.13 o -1 9 1 8.10 37.24 3.83 o 0 9 1 65.33 47.36 6.35 o 1 9 1 1882.26 1851.71 53.36 o 2 9 1 2929.05 2830.40 63.98 o 3 9 1 1511.99 1523.72 50.97 o 4 9 1 260.96 275.55 17.78 o 5 9 1 789.30 837.01 42.79 o 6 9 1 181.49 197.54 25.28 o 7 9 1 67.99 99.81 9.38 o 8 9 1 24.40 46.50 8.47 o 9 9 1 40.69 18.19 13.05 o 10 9 1 74.20 39.22 27.20 o -9 10 1 182.24 181.80 30.54 o -8 10 1 43.40 46.39 8.68 o -7 10 1 22.75 10.41 9.20 o -6 10 1 0.00 13.70 8.78 o -5 10 1 204.49 214.76 26.43 o -4 10 1 33.50 91.25 9.49 o -3 10 1 119.58 160.65 30.66 o -2 10 1 193.17 162.37 13.91 o -1 10 1 17.01 25.16 4.41 o 0 10 1 323.23 307.66 18.55 o 1 10 1 4.83 11.47 3.32 o 2 10 1 17.87 32.95 4.68 o 3 10 1 10.37 7.69 3.38 o 4 10 1 275.55 266.11 18.40 o 5 10 1 15.66 33.55 7.38 o 6 10 1 631.54 650.28 43.82 o 7 10 1 127.31 142.80 13.62 o 8 10 1 1.30 -2.89 9.36 o 9 10 1 58.14 77.46 10.83 o -9 11 1 1.23 13.79 10.45 o -8 11 1 97.74 82.51 10.63 o -7 11 1 585.78 581.61 51.63 o -6 11 1 198.92 256.73 30.43 o -5 11 1 383.92 347.16 37.02 o -4 11 1 249.13 256.90 30.48 o -3 11 1 352.13 299.44 30.06 o -2 11 1 296.91 275.26 20.60 o -1 11 1 2230.55 2216.31 72.06 o 0 11 1 1319.52 1251.11 45.81 o 1 11 1 60.85 60.63 5.97 o 2 11 1 7.54 12.94 3.81 o 3 11 1 139.59 132.99 10.32 o 4 11 1 282.80 309.75 18.46 o 5 11 1 121.47 161.24 15.62 o 6 11 1 595.08 569.94 40.42 o 7 11 1 232.45 167.93 29.60 o 8 11 1 99.90 97.09 10.31 o 9 11 1 2.57 3.81 11.22 o -8 12 1 113.86 101.68 18.47 o -7 12 1 65.38 58.72 9.86 o -6 12 1 2.81 1.90 8.74 o -5 12 1 347.97 362.04 36.43 o -4 12 1 2.52 1.18 7.18 o -3 12 1 266.09 268.44 31.84 o -2 12 1 4.49 -0.74 9.38 o -1 12 1 69.21 84.22 7.25 o 0 12 1 44.21 71.08 7.87 o 1 12 1 0.94 6.68 5.68 o 2 12 1 246.46 245.35 17.10 o 3 12 1 1.20 0.52 4.27 o 4 12 1 99.94 102.73 8.99 o 5 12 1 46.21 66.43 9.86 o 6 12 1 3.60 -0.06 8.65 o 7 12 1 0.02 23.93 12.23 o 8 12 1 3.42 -8.96 13.43 o -8 13 1 38.05 67.55 11.66 o -7 13 1 91.61 119.06 11.46 o -6 13 1 350.09 390.70 37.50 o -5 13 1 156.28 149.24 16.30 o -4 13 1 1.57 3.86 7.86 o -3 13 1 315.83 332.23 35.32 o -2 13 1 1457.08 1411.97 82.95 o -1 13 1 1125.82 1083.66 50.78 o 0 13 1 464.15 436.18 28.22 o 1 13 1 100.12 97.83 8.18 o 2 13 1 1.77 15.87 6.89 o 3 13 1 239.59 180.44 19.27 o 4 13 1 58.83 115.83 17.01 o 5 13 1 255.37 216.28 40.49 o 6 13 1 354.74 197.21 70.89 o 7 13 1 148.45 117.56 19.29 o -7 14 1 1.94 0.42 33.17 o -6 14 1 26.93 12.79 12.09 o -5 14 1 0.01 6.22 18.05 o -4 14 1 3.89 23.48 10.67 o -3 14 1 120.23 140.76 15.38 o -2 14 1 62.56 114.91 15.25 o -1 14 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