#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:00:12 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181132 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/11/2221199.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_2221199_Fobs loop_ _publ_author_name 'Cai, Bang-Hong' _publ_section_title ; Bis[4-bromo-2-(cyclopentyliminomethyl)phenolato]copper(II) ; _journal_coeditor_code SU2099 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m339 _journal_volume 65 _journal_year 2009 _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 109.730 _cell_angle_gamma 90.000 _cell_length_a 9.1900 _cell_length_b 10.9600 _cell_length_c 12.1660 _exptl_crystal_F_000 598.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file su2099Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 253.59 _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+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 5127.87 5363.77 140.12 o 2 0 0 1090.48 1061.35 29.48 o 3 0 0 21033.87 21883.57 569.99 o 4 0 0 1932.67 2174.44 60.20 o 5 0 0 26.84 29.63 5.53 o 6 0 0 5137.95 5208.68 140.79 o 7 0 0 83.78 77.42 9.20 o 8 0 0 324.37 297.05 20.78 o 9 0 0 281.05 353.10 41.69 o 10 0 0 17.00 26.69 25.52 o 11 0 0 52.54 40.46 34.88 o 1 1 0 3722.49 4059.63 75.34 o 2 1 0 1922.20 2006.05 38.15 o 3 1 0 273.34 243.89 6.77 o 4 1 0 724.81 658.29 16.33 o 5 1 0 1224.21 1151.78 24.62 o 6 1 0 22.79 14.99 4.28 o 7 1 0 23.57 27.03 5.32 o 8 1 0 287.30 249.75 14.18 o 9 1 0 120.62 133.31 15.28 o 10 1 0 1.26 -7.93 15.61 o 11 1 0 0.54 2.27 32.34 o 0 2 0 83.68 99.48 4.45 o 1 2 0 803.60 859.62 17.32 o 2 2 0 771.65 846.27 17.41 o 3 2 0 2447.38 2349.33 49.33 o 4 2 0 696.52 722.20 17.99 o 5 2 0 203.94 188.45 7.84 o 6 2 0 304.49 276.25 16.63 o 7 2 0 2.02 3.08 6.33 o 8 2 0 228.47 240.99 20.37 o 9 2 0 239.31 291.17 44.84 o 10 2 0 29.51 80.65 20.30 o 11 2 0 32.27 55.81 23.50 o 1 3 0 6625.46 6763.59 125.99 o 2 3 0 8368.24 8978.32 166.71 o 3 3 0 921.27 957.75 20.13 o 4 3 0 870.18 789.15 17.70 o 5 3 0 3148.40 3217.05 62.73 o 6 3 0 439.92 441.25 14.92 o 7 3 0 218.66 219.19 15.57 o 8 3 0 311.18 322.91 19.97 o 9 3 0 135.86 146.17 16.69 o 10 3 0 34.35 70.81 24.79 o 0 4 0 103.58 113.76 6.87 o 1 4 0 15614.57 16698.56 308.47 o 2 4 0 7234.60 7124.02 133.23 o 3 4 0 732.99 702.08 15.95 o 4 4 0 6175.53 6306.11 118.96 o 5 4 0 897.32 811.05 25.22 o 6 4 0 193.56 182.72 13.57 o 7 4 0 1654.14 1638.07 45.68 o 8 4 0 246.61 282.44 23.05 o 9 4 0 36.20 30.24 10.87 o 10 4 0 281.75 282.93 23.08 o 1 5 0 27.36 43.18 5.04 o 2 5 0 962.21 1116.93 23.81 o 3 5 0 156.03 178.94 6.71 o 4 5 0 18.82 25.06 5.31 o 5 5 0 689.51 672.80 23.84 o 6 5 0 7.35 -0.68 7.67 o 7 5 0 10.74 9.46 8.25 o 8 5 0 48.53 76.17 11.37 o 9 5 0 5.60 8.59 10.40 o 10 5 0 2.11 -15.47 15.29 o 0 6 0 267.33 299.65 23.33 o 1 6 0 3606.14 3658.99 70.84 o 2 6 0 5211.98 5240.71 99.91 o 3 6 0 34.22 43.50 6.03 o 4 6 0 1381.69 1353.85 34.07 o 5 6 0 389.33 342.32 19.49 o 6 6 0 135.05 140.77 14.02 o 7 6 0 87.84 113.80 14.48 o 8 6 0 3.05 15.27 10.13 o 9 6 0 11.82 10.47 11.72 o 10 6 0 167.36 216.10 28.20 o 1 7 0 1473.32 1511.69 32.22 o 2 7 0 3183.97 3068.95 67.21 o 3 7 0 588.99 583.78 18.12 o 4 7 0 1381.01 1303.03 32.87 o 5 7 0 376.92 374.00 17.40 o 6 7 0 394.09 391.95 22.19 o 7 7 0 42.23 41.96 10.80 o 8 7 0 181.28 213.37 19.39 o 9 7 0 42.53 43.65 16.03 o 0 8 0 4254.49 4233.81 116.56 o 1 8 0 231.43 218.66 10.80 o 2 8 0 366.35 373.81 14.32 o 3 8 0 2422.52 2401.02 55.11 o 4 8 0 2.90 -2.24 7.29 o 5 8 0 333.02 333.71 17.37 o 6 8 0 999.82 950.51 37.68 o 7 8 0 46.37 39.05 14.25 o 8 8 0 239.27 241.28 21.91 o 9 8 0 101.11 138.24 21.52 o 1 9 0 114.53 110.24 9.23 o 2 9 0 333.28 277.46 13.09 o 3 9 0 17.48 23.43 7.03 o 4 9 0 71.62 50.70 10.11 o 5 9 0 358.80 388.62 34.06 o 6 9 0 57.04 48.21 26.24 o 7 9 0 2.05 -15.25 13.11 o 8 9 0 9.48 16.31 16.60 o 0 10 0 3500.52 3475.97 123.32 o 1 10 0 113.49 126.34 10.09 o 2 10 0 149.21 154.09 12.83 o 3 10 0 1110.81 1124.56 35.25 o 4 10 0 174.19 174.01 16.97 o 5 10 0 10.73 7.06 15.39 o 6 10 0 426.26 426.98 30.00 o 7 10 0 3.87 -2.83 21.13 o 1 11 0 132.16 151.38 13.71 o 2 11 0 129.74 141.59 11.90 o 3 11 0 117.73 121.89 19.21 o 4 11 0 13.95 5.17 11.64 o 5 11 0 243.63 223.23 28.90 o 6 11 0 68.61 60.51 17.11 o 7 11 0 2.55 18.05 34.36 o 0 12 0 183.17 230.75 24.43 o 1 12 0 657.07 617.96 30.19 o 2 12 0 433.20 452.02 32.93 o 3 12 0 184.61 265.63 56.08 o 4 12 0 356.25 302.21 29.99 o 5 12 0 41.69 42.72 16.83 o 6 12 0 56.80 58.20 25.78 o 1 13 0 2.06 -3.06 14.13 o 2 13 0 178.36 167.50 25.04 o 3 13 0 2.85 -9.83 21.69 o 4 13 0 8.04 -23.60 15.74 o 0 14 0 2.20 3.25 22.47 o 1 14 0 210.94 216.00 36.43 o 2 14 0 81.50 77.54 33.12 o -11 1 1 12.62 1.61 17.68 o -10 1 1 7.84 8.64 23.32 o -9 1 1 740.55 713.77 37.13 o -8 1 1 17.79 24.88 6.72 o -7 1 1 281.97 290.23 13.71 o -6 1 1 3377.02 3286.57 64.21 o -5 1 1 705.14 704.14 16.37 o -4 1 1 1040.88 895.74 19.04 o -3 1 1 9469.92 9688.72 179.37 o -2 1 1 1331.79 1382.15 26.66 o -1 1 1 8578.13 8709.01 196.98 o 0 1 1 12747.13 13492.03 248.12 o 1 1 1 882.30 1119.07 26.67 o 2 1 1 19340.32 20390.04 375.13 o 3 1 1 4480.18 4208.25 79.29 o 4 1 1 198.97 192.98 6.72 o 5 1 1 3288.18 3238.15 63.02 o 6 1 1 124.39 117.90 6.77 o 7 1 1 170.43 194.25 11.63 o 8 1 1 710.61 699.51 29.90 o 9 1 1 100.36 126.86 16.07 o 10 1 1 8.14 0.97 24.03 o -11 2 1 64.03 71.63 42.67 o -10 2 1 129.08 153.66 35.46 o -9 2 1 2.37 12.23 8.86 o -8 2 1 135.02 117.98 10.99 o -7 2 1 1132.00 1071.32 35.25 o -6 2 1 1078.68 1032.09 25.03 o -5 2 1 2615.83 2903.11 62.17 o -4 2 1 2973.71 2867.43 55.32 o -3 2 1 2638.81 2633.52 50.34 o -2 2 1 1374.32 1600.65 34.17 o -1 2 1 18808.80 19653.08 361.86 o 0 2 1 2142.68 2481.35 47.04 o 1 2 1 319.38 285.15 7.14 o 2 2 1 2352.20 2404.63 45.99 o 3 2 1 3789.12 3979.48 75.38 o 4 2 1 1381.15 1531.00 34.57 o 5 2 1 552.98 565.72 16.24 o 6 2 1 765.78 721.78 22.28 o 7 2 1 568.69 530.64 20.12 o 8 2 1 3.03 22.17 10.42 o 9 2 1 114.93 130.91 20.50 o 10 2 1 40.23 24.03 29.74 o -11 3 1 158.20 154.63 36.56 o -10 3 1 340.99 312.73 22.99 o -9 3 1 0.39 -11.24 8.50 o -8 3 1 452.93 505.33 20.73 o -7 3 1 1038.44 1033.42 30.99 o -6 3 1 29.02 19.69 5.46 o -5 3 1 2399.26 2380.06 47.17 o -4 3 1 1125.05 1207.69 25.20 o -3 3 1 131.63 170.31 6.96 o -2 3 1 4012.29 4055.94 83.91 o -1 3 1 2.54 7.39 2.35 o 0 3 1 1170.55 1210.57 24.22 o 1 3 1 10836.02 11648.82 215.51 o 2 3 1 1236.44 1107.04 22.82 o 3 3 1 196.04 188.84 6.91 o 4 3 1 2304.97 2163.82 42.97 o 5 3 1 279.49 292.15 9.66 o 6 3 1 578.29 634.48 21.60 o 7 3 1 885.40 899.88 28.76 o 8 3 1 65.71 75.52 12.01 o 9 3 1 177.86 201.03 19.36 o 10 3 1 66.32 76.67 28.04 o -11 4 1 17.85 63.58 26.37 o -10 4 1 4.20 0.83 11.46 o -9 4 1 39.24 49.10 11.05 o -8 4 1 17.83 14.43 8.46 o -7 4 1 1156.58 1218.55 35.58 o -6 4 1 62.49 63.08 6.87 o -5 4 1 1.20 14.26 4.85 o -4 4 1 2817.45 2796.67 60.23 o -3 4 1 2783.86 2790.98 59.75 o -2 4 1 241.15 275.16 7.70 o -1 4 1 4687.74 4556.95 85.81 o 0 4 1 255.59 249.73 7.92 o 1 4 1 484.81 514.19 12.31 o 2 4 1 61.10 83.56 4.95 o 3 4 1 1560.53 1515.25 31.15 o 4 4 1 14.08 9.06 3.49 o 5 4 1 556.01 524.12 19.05 o 6 4 1 183.92 180.20 13.44 o 7 4 1 11.34 9.52 8.00 o 8 4 1 14.37 19.55 9.34 o 9 4 1 153.12 196.16 19.48 o 10 4 1 9.87 10.16 14.13 o -10 5 1 89.74 53.39 20.11 o -9 5 1 5.85 19.09 11.43 o -8 5 1 1000.69 1037.14 39.11 o -7 5 1 526.16 485.50 20.21 o -6 5 1 23.07 37.86 7.05 o -5 5 1 1788.26 1674.92 40.17 o -4 5 1 5.51 5.40 4.47 o -3 5 1 319.22 386.69 12.63 o -2 5 1 10240.07 10195.37 208.73 o -1 5 1 2324.71 2559.93 50.05 o 0 5 1 2351.57 2511.37 49.20 o 1 5 1 19591.99 20064.02 370.81 o 2 5 1 10.85 31.52 8.85 o 3 5 1 1495.41 1664.59 34.42 o 4 5 1 6750.70 6539.89 152.64 o 5 5 1 368.28 326.55 16.42 o 6 5 1 278.11 260.26 14.77 o 7 5 1 505.46 513.91 21.84 o 8 5 1 187.71 183.32 19.89 o 9 5 1 53.57 67.48 23.59 o 10 5 1 135.66 174.27 22.39 o -10 6 1 10.11 21.15 13.98 o -9 6 1 31.15 33.65 12.86 o -8 6 1 217.96 228.56 22.75 o -7 6 1 1252.35 1161.04 43.33 o -6 6 1 4.10 -0.84 7.57 o -5 6 1 715.47 665.49 20.10 o -4 6 1 2148.39 2061.76 47.21 o -3 6 1 1150.42 1161.96 28.77 o -2 6 1 164.13 201.06 11.14 o -1 6 1 4247.60 4258.75 81.82 o 0 6 1 1570.61 1618.14 33.50 o 1 6 1 192.63 200.18 7.68 o 2 6 1 308.94 279.60 9.41 o 3 6 1 1478.27 1376.63 33.18 o 4 6 1 82.55 100.26 11.37 o 5 6 1 463.24 468.26 19.22 o 6 6 1 184.08 184.20 13.51 o 7 6 1 16.93 22.56 9.74 o 8 6 1 22.51 11.99 10.46 o 9 6 1 138.29 167.92 25.44 o -10 7 1 76.12 65.92 34.10 o -9 7 1 153.21 123.01 17.19 o -8 7 1 127.38 172.61 21.95 o -7 7 1 1.31 7.27 11.15 o -6 7 1 81.66 81.64 13.25 o -5 7 1 493.37 480.47 17.42 o -4 7 1 148.05 152.78 14.07 o -3 7 1 1316.09 1324.08 46.48 o -2 7 1 2051.51 2129.56 48.39 o -1 7 1 352.75 335.77 10.87 o 0 7 1 647.76 653.00 16.65 o 1 7 1 1168.93 1037.49 23.61 o 2 7 1 1016.15 1033.55 26.64 o 3 7 1 520.62 481.47 20.35 o 4 7 1 1017.89 973.87 35.19 o 5 7 1 593.18 578.25 25.41 o 6 7 1 8.46 11.19 9.39 o 7 7 1 236.39 274.54 18.16 o 8 7 1 115.69 152.98 19.15 o 9 7 1 0.21 6.55 14.63 o -9 8 1 4.45 12.87 15.68 o -8 8 1 4.00 6.32 12.85 o -7 8 1 108.77 110.22 15.20 o -6 8 1 248.65 229.80 18.11 o -5 8 1 37.32 44.32 14.07 o -4 8 1 518.54 508.90 17.87 o -3 8 1 415.57 414.34 24.10 o -2 8 1 118.02 125.40 9.07 o -1 8 1 1959.69 1823.18 71.17 o 0 8 1 946.86 963.30 22.98 o 1 8 1 6.69 17.93 5.16 o 2 8 1 890.42 889.50 24.68 o 3 8 1 1076.63 1117.28 33.55 o 4 8 1 27.27 38.89 10.94 o 5 8 1 50.47 43.08 10.35 o 6 8 1 129.22 149.71 14.74 o 7 8 1 80.65 77.82 13.98 o 8 8 1 33.89 26.67 14.42 o 9 8 1 2.47 -0.32 31.17 o -8 9 1 58.18 61.39 16.90 o -7 9 1 82.45 72.97 15.41 o -6 9 1 920.89 891.58 41.99 o -5 9 1 31.34 55.96 12.20 o -4 9 1 224.49 187.97 13.45 o -3 9 1 934.94 913.21 26.20 o -2 9 1 327.63 299.68 13.59 o -1 9 1 2530.04 2578.44 58.77 o 0 9 1 2015.64 2024.31 42.92 o 1 9 1 441.98 397.25 15.28 o 2 9 1 2725.79 2702.75 61.61 o 3 9 1 1600.64 1637.43 63.01 o 4 9 1 38.95 51.63 10.67 o 5 9 1 739.48 688.30 27.22 o 6 9 1 150.07 156.35 15.72 o 7 9 1 0.12 6.95 14.12 o 8 9 1 198.93 216.29 25.65 o -8 10 1 34.67 -4.29 33.71 o -7 10 1 31.80 20.33 31.73 o -6 10 1 49.91 58.55 21.15 o -5 10 1 7.16 6.18 22.82 o -4 10 1 191.39 179.93 16.94 o -3 10 1 1.73 9.51 8.03 o -2 10 1 0.89 0.87 6.92 o -1 10 1 83.90 76.04 8.90 o 0 10 1 378.70 408.86 19.06 o 1 10 1 2.47 -5.24 7.75 o 2 10 1 115.98 130.72 12.41 o 3 10 1 114.13 106.46 12.24 o 4 10 1 1.99 2.75 9.78 o 5 10 1 1.23 -0.29 12.27 o 6 10 1 53.09 48.44 16.71 o 7 10 1 3.13 10.21 17.04 o -7 11 1 84.44 34.21 23.95 o -6 11 1 127.47 161.33 19.03 o -5 11 1 11.30 11.40 12.03 o -4 11 1 279.22 318.29 22.40 o -3 11 1 186.58 218.39 21.54 o -2 11 1 53.37 47.08 10.23 o -1 11 1 841.11 863.05 34.67 o 0 11 1 630.94 609.31 24.77 o 1 11 1 250.47 209.25 15.40 o 2 11 1 912.13 924.61 31.96 o 3 11 1 453.33 466.42 22.51 o 4 11 1 7.16 -11.24 11.38 o 5 11 1 98.23 127.60 18.67 o 6 11 1 56.16 71.24 19.92 o -6 12 1 79.37 52.73 35.65 o -5 12 1 79.90 78.65 16.72 o -4 12 1 103.04 133.22 19.75 o -3 12 1 196.47 194.72 19.05 o -2 12 1 13.64 7.40 16.96 o -1 12 1 298.54 303.73 21.56 o 0 12 1 371.52 360.43 35.93 o 1 12 1 5.75 30.27 17.76 o 2 12 1 212.56 257.64 46.08 o 3 12 1 133.24 132.61 17.70 o 4 12 1 39.48 58.22 16.47 o 5 12 1 86.83 119.04 25.24 o -4 13 1 50.37 52.66 16.71 o -3 13 1 34.58 55.23 20.42 o -2 13 1 266.12 229.72 21.03 o -1 13 1 72.96 89.40 16.69 o 0 13 1 181.54 201.69 20.21 o 2 13 1 54.25 56.44 28.84 o 3 13 1 50.71 28.68 35.59 o 4 13 1 142.00 155.02 34.45 o -2 14 1 0.18 32.50 23.36 o -1 14 1 8.42 11.39 24.13 o 0 14 1 3.49 -19.68 23.96 o 1 14 1 3.35 2.66 27.41 o -11 0 2 57.64 43.32 24.29 o -9 0 2 308.72 268.09 49.39 o -8 0 2 591.36 586.63 23.59 o -7 0 2 3897.65 3535.69 121.13 o -6 0 2 3839.01 3980.09 108.29 o -5 0 2 19.36 18.94 5.03 o -4 0 2 9720.52 9637.25 253.04 o -3 0 2 41.45 56.95 5.88 o -2 0 2 2162.91 2537.78 67.78 o -1 0 2 14906.55 15935.14 415.12 o 0 0 2 1014.94 821.79 22.82 o 1 0 2 4378.41 4916.64 129.44 o 2 0 2 64309.46 64319.36 1671.79 o 3 0 2 432.27 451.48 15.26 o 4 0 2 1.32 1.33 4.01 o 5 0 2 4882.69 4728.65 127.86 o 6 0 2 121.56 121.96 15.81 o 7 0 2 108.76 77.06 22.02 o 8 0 2 358.84 443.53 27.80 o 9 0 2 1.67 -4.48 21.17 o 10 0 2 61.61 61.18 35.20 o -11 1 2 37.53 50.01 24.87 o -10 1 2 100.15 71.61 20.59 o -9 1 2 27.25 18.99 8.56 o -8 1 2 34.21 29.23 8.66 o -7 1 2 65.74 67.54 6.46 o -6 1 2 265.90 242.89 9.35 o -5 1 2 1189.13 1152.73 24.46 o -4 1 2 168.25 171.69 7.70 o -3 1 2 4796.73 5118.11 95.68 o -2 1 2 4470.19 4656.93 86.78 o -1 1 2 5737.40 5870.44 119.28 o 0 1 2 708.86 707.76 15.57 o 1 1 2 48282.18 47923.50 964.21 o 2 1 2 944.95 945.55 19.28 o 3 1 2 516.17 520.25 12.52 o 4 1 2 1653.03 1631.76 33.07 o 5 1 2 224.52 240.16 8.57 o 6 1 2 155.96 164.91 9.09 o 7 1 2 509.61 481.44 28.07 o 8 1 2 38.88 32.66 11.35 o 9 1 2 5.53 -15.82 11.33 o 10 1 2 14.35 2.22 20.83 o -11 2 2 194.18 183.92 35.46 o -10 2 2 295.26 272.75 25.11 o -9 2 2 172.24 190.29 13.56 o -8 2 2 268.11 242.41 16.46 o -7 2 2 932.42 916.95 27.51 o -6 2 2 453.48 439.41 14.35 o -5 2 2 3.67 -3.31 3.37 o -4 2 2 1168.67 1059.56 22.11 o -3 2 2 626.89 629.81 13.80 o -2 2 2 253.93 231.65 6.05 o -1 2 2 2459.84 2526.51 47.89 o 0 2 2 3.75 7.48 1.90 o 1 2 2 2940.27 3189.50 60.41 o 2 2 2 1802.68 1740.19 37.74 o 3 2 2 525.81 490.77 11.72 o 4 2 2 2236.18 2301.11 45.48 o 5 2 2 1081.99 1025.75 37.32 o 6 2 2 131.12 122.19 8.31 o 7 2 2 201.74 208.04 16.25 o 8 2 2 212.04 228.49 21.92 o 9 2 2 24.99 30.46 23.93 o 10 2 2 58.95 43.63 22.54 o -11 3 2 17.52 -13.57 20.85 o -10 3 2 2.18 -2.54 21.26 o -9 3 2 508.18 541.18 24.23 o -8 3 2 173.18 183.09 12.78 o -7 3 2 406.96 371.94 14.26 o -6 3 2 2255.45 2112.61 47.64 o -5 3 2 1252.02 1107.77 23.87 o -4 3 2 174.33 193.17 7.01 o -3 3 2 9217.51 9650.27 219.99 o -2 3 2 3118.42 3255.96 61.72 o 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