#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/91/2209137.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_2209137_Fobs loop_ _publ_author_name 'Wu, Hong-Yan' 'Feng, Yun-Feng' 'Wang, Shu-Rong' 'Huang, Wei-Ping' _publ_section_title ; (2,2'-Bipyridine)(4-bromo-2-formylphenolato)copper(II) perchlorate ; _journal_coeditor_code CV2044 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1225 _journal_page_last m1226 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 96.627 _cell_angle_beta 113.043 _cell_angle_gamma 92.835 _cell_length_a 8.8057 _cell_length_b 10.5118 _cell_length_c 10.9267 _exptl_crystal_F_000 514.00 _reflns_d_resolution_high 0.8408 _[local]_cod_data_source_file cv2044Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 051009B in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 187.01 _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 5447.03 5194.51 152.89 o 2 0 0 77.07 95.45 13.49 o 3 0 0 1186.44 1352.30 45.56 o 4 0 0 541.15 369.39 12.67 o 5 0 0 1861.64 1926.31 60.94 o 6 0 0 0.07 -12.56 8.38 o 7 0 0 129.12 113.99 15.37 o 8 0 0 220.88 240.59 40.39 o 9 0 0 97.33 184.83 31.20 o -9 1 0 10.48 35.09 41.41 o -8 1 0 180.77 202.51 23.71 o -7 1 0 39.70 24.23 11.95 o -6 1 0 315.62 295.73 21.89 o -5 1 0 1.54 -3.83 7.15 o -4 1 0 1226.43 1512.24 95.06 o -3 1 0 1755.19 1343.98 43.41 o -2 1 0 832.40 1114.37 35.92 o -1 1 0 3417.43 3181.17 98.39 o 1 1 0 24374.80 25596.21 718.80 o 2 1 0 28.72 20.03 7.74 o 3 1 0 37.95 75.35 10.14 o 4 1 0 34.92 41.69 5.96 o 5 1 0 239.80 225.59 12.35 o 6 1 0 1464.80 1479.30 50.78 o 7 1 0 158.21 125.60 15.64 o 8 1 0 131.46 154.65 27.08 o 9 1 0 46.69 80.67 25.61 o -9 2 0 1.83 27.85 32.22 o -8 2 0 59.26 84.17 17.27 o -7 2 0 3.44 22.46 14.24 o -6 2 0 2.58 -1.15 10.31 o -5 2 0 440.35 374.38 23.97 o -4 2 0 480.92 429.81 23.15 o -3 2 0 1.99 1.97 6.74 o -2 2 0 1839.82 1365.58 36.26 o -1 2 0 642.38 819.93 19.03 o 0 2 0 112.25 119.47 5.24 o 1 2 0 6710.31 7012.79 204.07 o 2 2 0 4937.40 4636.38 140.34 o 3 2 0 38.39 22.30 11.17 o 4 2 0 163.63 148.08 10.26 o 5 2 0 335.77 324.61 14.75 o 6 2 0 533.69 510.47 19.77 o 7 2 0 800.83 813.88 35.18 o 8 2 0 95.07 79.94 15.69 o 9 2 0 12.13 22.48 21.22 o -9 3 0 2.20 53.71 37.43 o -8 3 0 47.68 74.57 35.59 o -7 3 0 334.99 476.92 56.29 o -6 3 0 2.93 7.30 11.88 o -5 3 0 1488.64 1496.53 56.88 o -4 3 0 3.41 8.64 9.16 o -3 3 0 465.18 574.29 27.66 o -2 3 0 1610.56 1410.67 31.81 o -1 3 0 912.87 805.25 20.10 o 0 3 0 17.06 18.79 3.28 o 1 3 0 8618.99 8587.46 284.58 o 2 3 0 521.58 461.34 27.32 o 3 3 0 39.87 26.39 13.59 o 4 3 0 270.15 214.61 22.45 o 5 3 0 3.53 3.61 6.90 o 6 3 0 192.11 191.63 14.58 o 7 3 0 121.20 96.79 12.66 o 8 3 0 68.78 81.26 25.02 o 9 3 0 15.89 19.36 21.18 o -9 4 0 158.10 175.77 27.31 o -8 4 0 29.93 105.36 30.19 o -7 4 0 0.97 18.07 27.40 o -6 4 0 1245.99 1455.46 42.74 o -5 4 0 297.57 401.03 19.82 o -4 4 0 2679.76 2918.65 95.22 o -3 4 0 0.29 0.49 4.19 o -2 4 0 22.72 34.31 4.92 o -1 4 0 4293.54 4138.87 85.35 o 0 4 0 157.59 168.91 8.77 o 1 4 0 1622.86 1564.42 45.16 o 2 4 0 1152.16 1092.03 48.28 o 3 4 0 1209.94 1126.43 51.04 o 4 4 0 143.06 161.93 25.35 o 5 4 0 1.78 3.05 20.18 o 6 4 0 97.01 85.57 11.38 o 7 4 0 4.65 -9.58 8.99 o 8 4 0 0.69 -27.47 18.32 o -9 5 0 115.21 180.91 30.88 o -8 5 0 370.90 426.45 24.78 o -7 5 0 184.15 361.06 22.76 o -6 5 0 66.79 56.11 13.31 o -5 5 0 1008.81 1178.71 36.73 o -4 5 0 141.42 95.11 10.78 o -3 5 0 2089.26 1969.92 45.02 o -2 5 0 932.91 920.83 58.76 o -1 5 0 379.51 464.17 15.52 o 0 5 0 6086.62 6242.33 128.02 o 1 5 0 1031.36 1112.29 33.95 o 2 5 0 2466.44 2206.81 83.01 o 3 5 0 61.62 58.33 21.67 o 4 5 0 617.72 544.66 39.53 o 5 5 0 206.26 212.56 31.87 o 6 5 0 53.43 84.91 18.65 o 7 5 0 48.70 40.13 23.94 o 8 5 0 0.87 -2.94 17.01 o -8 6 0 68.19 143.29 20.19 o -7 6 0 296.63 333.16 23.19 o -6 6 0 383.36 631.61 29.06 o -5 6 0 54.09 100.02 13.46 o -4 6 0 278.93 261.28 26.69 o -3 6 0 5.36 1.93 4.35 o -2 6 0 4450.10 4379.81 176.55 o -1 6 0 3580.40 4052.73 210.44 o 0 6 0 1.29 10.08 5.56 o 1 6 0 2746.24 2815.32 64.31 o 2 6 0 513.50 530.33 38.64 o 3 6 0 724.38 618.70 43.33 o 4 6 0 1.30 -7.33 22.89 o 5 6 0 4.32 6.66 23.79 o 6 6 0 177.69 156.13 34.96 o 7 6 0 79.66 126.31 36.52 o -8 7 0 8.63 14.81 27.10 o -7 7 0 1.77 -2.18 16.06 o -6 7 0 2.93 -6.05 13.30 o -5 7 0 541.65 669.74 40.09 o -4 7 0 169.51 134.20 18.13 o -3 7 0 517.22 471.47 17.31 o -2 7 0 691.98 688.64 21.62 o -1 7 0 1200.78 1127.62 31.14 o 0 7 0 1543.25 1606.37 41.17 o 1 7 0 41.73 30.66 9.00 o 2 7 0 540.66 423.23 36.52 o 3 7 0 48.24 10.24 25.61 o 4 7 0 122.90 121.54 32.05 o 5 7 0 47.27 25.46 31.05 o 6 7 0 97.59 84.50 35.70 o 7 7 0 163.22 144.74 40.50 o -7 8 0 8.69 24.31 22.19 o -6 8 0 28.49 1.04 17.53 o -5 8 0 68.36 87.59 20.51 o -4 8 0 333.88 270.60 25.24 o -3 8 0 173.75 172.84 12.33 o -2 8 0 166.68 166.78 12.50 o -1 8 0 61.13 66.30 12.55 o 0 8 0 224.83 215.62 17.01 o 1 8 0 480.82 488.95 21.35 o 2 8 0 631.74 575.70 44.89 o 3 8 0 11.47 -9.12 26.13 o 4 8 0 202.27 135.17 38.45 o 5 8 0 248.86 277.86 47.17 o 6 8 0 41.79 -8.26 34.51 o -7 9 0 6.88 -6.85 23.68 o -6 9 0 101.76 138.37 26.80 o -5 9 0 60.44 -2.61 16.83 o -4 9 0 336.83 271.38 26.47 o -3 9 0 45.17 67.38 14.03 o -2 9 0 350.14 336.77 19.13 o -1 9 0 2.18 14.33 9.46 o 0 9 0 41.66 51.35 11.41 o 1 9 0 44.71 29.37 11.10 o 2 9 0 12.04 5.55 29.89 o 3 9 0 108.49 99.65 39.27 o 4 9 0 1.43 18.20 36.97 o 5 9 0 29.73 -11.21 36.52 o -6 10 0 20.52 -29.93 19.95 o -5 10 0 83.37 57.25 21.93 o -4 10 0 8.65 -21.78 14.52 o -3 10 0 354.26 349.29 27.29 o -2 10 0 16.18 6.20 9.13 o -1 10 0 26.76 35.24 10.08 o 0 10 0 35.71 41.81 11.65 o 1 10 0 56.66 73.90 14.83 o 2 10 0 22.24 -39.87 32.54 o 3 10 0 23.20 39.79 41.73 o 4 10 0 47.46 -10.87 41.84 o -4 11 0 52.68 16.83 18.24 o -3 11 0 7.82 -6.07 14.52 o -2 11 0 157.08 191.60 22.75 o -1 11 0 7.52 11.32 10.20 o 0 11 0 10.29 25.33 10.54 o 1 11 0 154.42 144.55 14.20 o 2 11 0 49.26 31.87 40.46 o 3 11 0 71.78 56.03 46.24 o -3 12 0 26.57 -7.45 18.09 o -2 12 0 0.32 -1.38 16.01 o -1 12 0 206.59 248.29 18.16 o 0 12 0 118.64 106.14 14.10 o 1 12 0 18.77 31.49 15.97 o -2 -12 1 15.76 37.93 17.31 o -1 -12 1 67.23 107.25 23.27 o 0 -12 1 3.84 6.02 11.31 o 1 -12 1 48.53 47.08 17.72 o 2 -12 1 5.44 -3.91 15.90 o 3 -12 1 25.18 2.53 18.72 o -3 -11 1 73.91 50.37 16.98 o -2 -11 1 20.03 9.31 16.23 o -1 -11 1 6.01 27.21 17.65 o 0 -11 1 357.71 336.20 18.81 o 1 -11 1 88.02 71.12 13.55 o 2 -11 1 105.24 125.04 19.02 o 3 -11 1 17.84 16.86 15.75 o 4 -11 1 0.93 -23.30 16.86 o 5 -11 1 54.57 -12.55 22.26 o -5 -10 1 21.72 15.49 12.36 o -4 -10 1 91.66 47.24 14.59 o -3 -10 1 107.49 105.54 19.58 o -2 -10 1 107.58 95.11 20.81 o -1 -10 1 198.07 207.17 15.56 o 0 -10 1 1.38 -4.82 8.67 o 1 -10 1 576.71 603.23 23.38 o 2 -10 1 351.07 348.77 20.25 o 3 -10 1 295.78 300.01 25.80 o 5 -10 1 14.12 -24.87 18.05 o 6 -10 1 104.40 105.91 26.43 o -6 -9 1 35.50 25.80 14.22 o -5 -9 1 83.47 38.64 14.74 o -4 -9 1 34.58 22.48 13.77 o -3 -9 1 124.67 77.62 19.06 o -2 -9 1 5.24 7.59 14.63 o -1 -9 1 117.20 111.39 12.22 o 0 -9 1 711.58 735.79 28.29 o 1 -9 1 130.45 146.84 12.96 o 2 -9 1 574.08 518.65 20.38 o 3 -9 1 290.51 260.10 22.86 o 4 -9 1 285.98 240.93 25.69 o 5 -9 1 69.04 27.32 18.09 o 7 -9 1 78.97 52.15 26.21 o -7 -8 1 10.94 -0.34 14.33 o -6 -8 1 15.27 22.30 14.78 o -5 -8 1 28.24 -0.67 13.14 o -4 -8 1 139.98 102.93 38.83 o -3 -8 1 33.14 -3.83 29.22 o -2 -8 1 89.97 124.56 34.92 o -1 -8 1 34.85 44.38 9.37 o 0 -8 1 60.78 74.86 10.04 o 1 -8 1 931.89 852.46 26.04 o 2 -8 1 298.67 331.85 15.36 o 3 -8 1 66.49 60.57 12.88 o 4 -8 1 36.72 -7.30 11.50 o 5 -8 1 106.70 130.33 22.19 o 6 -8 1 56.35 50.03 21.81 o 7 -8 1 1.47 -11.43 19.10 o -7 -7 1 21.54 37.71 17.57 o -6 -7 1 47.32 37.60 15.56 o -5 -7 1 121.22 87.52 31.75 o -4 -7 1 546.12 416.86 41.43 o -3 -7 1 4.28 0.00 25.54 o -2 -7 1 28.15 13.89 22.56 o -1 -7 1 83.98 74.95 10.16 o 0 -7 1 9.09 16.74 6.96 o 1 -7 1 262.60 247.65 12.87 o 2 -7 1 1028.61 917.16 25.72 o 3 -7 1 160.03 153.00 10.77 o 4 -7 1 18.69 -2.17 8.20 o 5 -7 1 37.45 7.66 12.75 o 6 -7 1 41.86 49.98 15.92 o 7 -7 1 31.95 52.01 18.32 o 8 -7 1 0.01 -23.86 15.91 o -7 -6 1 97.88 81.08 19.99 o -5 -6 1 116.48 93.70 31.05 o -4 -6 1 248.24 217.77 36.82 o -3 -6 1 1197.95 1066.53 56.81 o -2 -6 1 0.23 8.23 18.39 o -1 -6 1 283.32 362.62 16.28 o 0 -6 1 2898.69 3153.55 69.00 o 1 -6 1 14.38 6.77 3.51 o 2 -6 1 1087.32 984.44 21.17 o 3 -6 1 475.38 469.60 13.52 o 4 -6 1 5.95 -2.20 8.03 o 5 -6 1 24.90 6.27 10.93 o 6 -6 1 5.25 -2.68 18.97 o 7 -6 1 24.72 20.93 16.51 o 8 -6 1 0.33 -17.20 15.87 o -8 -5 1 0.86 -13.16 10.03 o -7 -5 1 182.90 186.69 16.47 o -6 -5 1 939.34 941.75 51.78 o -5 -5 1 105.86 84.99 26.95 o -4 -5 1 655.13 620.41 41.17 o -3 -5 1 74.65 52.30 21.37 o -2 -5 1 4223.06 4074.15 135.99 o -1 -5 1 1902.05 1982.86 46.96 o 0 -5 1 0.07 2.83 8.75 o 1 -5 1 2557.46 2657.32 47.41 o 2 -5 1 26.51 33.95 4.29 o 3 -5 1 2349.62 2271.97 42.74 o 4 -5 1 23.76 27.22 8.93 o 5 -5 1 58.30 54.78 12.20 o 6 -5 1 377.78 494.98 25.23 o 7 -5 1 70.21 85.51 16.92 o 8 -5 1 69.82 92.44 17.69 o -9 -4 1 15.58 37.11 18.65 o -8 -4 1 2.72 6.18 13.81 o -7 -4 1 1.84 -7.81 8.84 o -6 -4 1 754.53 749.16 26.17 o -5 -4 1 2821.30 2934.36 103.82 o -4 -4 1 262.15 286.23 27.88 o -3 -4 1 2223.51 2084.15 78.32 o -2 -4 1 40.08 34.77 15.30 o -1 -4 1 3518.15 3625.02 77.19 o 0 -4 1 2372.06 2302.89 50.04 o 1 -4 1 118.47 119.25 5.30 o 2 -4 1 3249.32 3013.00 68.95 o 3 -4 1 13.29 7.47 3.74 o 4 -4 1 1814.52 2165.45 106.39 o 5 -4 1 91.42 77.28 12.55 o 6 -4 1 125.20 185.80 22.37 o 7 -4 1 217.50 241.21 20.59 o 8 -4 1 50.39 50.20 16.04 o 9 -4 1 38.52 64.36 33.06 o -9 -3 1 0.75 27.10 18.80 o -8 -3 1 10.27 18.69 13.77 o -7 -3 1 17.21 14.48 11.88 o -6 -3 1 0.73 3.87 8.79 o -5 -3 1 12.44 26.24 17.94 o -4 -3 1 1064.34 970.00 44.41 o -3 -3 1 23.30 50.07 14.63 o -2 -3 1 941.17 1030.65 43.59 o -1 -3 1 1530.58 1679.95 59.41 o 0 -3 1 4042.78 4006.13 101.27 o 1 -3 1 5727.21 5541.19 108.77 o 2 -3 1 562.89 600.07 15.34 o 3 -3 1 3524.29 3214.43 102.14 o 4 -3 1 44.51 39.69 8.89 o 5 -3 1 1067.88 1369.03 85.77 o 6 -3 1 578.40 563.59 36.04 o 7 -3 1 53.82 102.62 42.75 o 8 -3 1 55.72 79.18 15.34 o 9 -3 1 25.34 48.84 30.64 o -9 -2 1 31.80 28.92 14.18 o -8 -2 1 3.71 -5.32 11.13 o -7 -2 1 16.23 -2.98 11.09 o -6 -2 1 0.02 -5.92 7.12 o -5 -2 1 44.91 44.25 7.97 o -4 -2 1 3729.19 3725.71 117.23 o -3 -2 1 193.14 203.40 17.27 o -2 -2 1 62.99 24.79 10.57 o -1 -2 1 1225.88 1479.33 49.51 o 0 -2 1 117.19 105.49 4.85 o 1 -2 1 1467.54 1350.08 31.61 o 2 -2 1 2967.76 2472.36 66.41 o 3 -2 1 162.63 161.57 20.47 o 4 -2 1 369.88 390.05 19.45 o 5 -2 1 1.80 -11.06 7.50 o 6 -2 1 646.74 767.71 70.84 o 7 -2 1 382.58 378.88 48.64 o 8 -2 1 31.96 66.97 24.20 o 9 -2 1 10.40 10.35 28.11 o -9 -1 1 0.29 -3.76 13.89 o -8 -1 1 96.67 65.59 15.08 o -7 -1 1 444.94 532.63 28.14 o -6 -1 1 537.50 534.49 34.42 o -5 -1 1 13.94 36.84 7.76 o -4 -1 1 1192.90 915.84 32.09 o -3 -1 1 4660.25 4637.27 129.40 o -2 -1 1 391.44 412.39 18.91 o -1 -1 1 793.83 916.29 30.64 o 0 -1 1 252.26 224.06 11.43 o 1 -1 1 14.75 8.16 2.76 o 2 -1 1 2662.96 2017.92 36.31 o 3 -1 1 2575.42 2130.93 45.68 o 4 -1 1 132.24 122.60 7.81 o 5 -1 1 7.10 12.41 7.40 o 6 -1 1 7.40 26.98 12.64 o 7 -1 1 73.29 95.27 37.13 o 8 -1 1 161.35 231.21 32.50 o 9 -1 1 0.75 34.58 28.81 o -9 0 1 81.56 111.23 18.99 o -8 0 1 1.24 -3.54 13.29 o -7 0 1 451.18 348.33 24.20 o -6 0 1 1288.93 1418.06 50.37 o -5 0 1 2442.27 2349.04 51.07 o -4 0 1 740.16 897.73 22.13 o -3 0 1 3627.68 3445.81 90.33 o -2 0 1 22612.00 25339.35 1297.50 o -1 0 1 832.67 1171.06 35.74 o 0 0 1 2606.99 2462.33 72.11 o 1 0 1 625.37 766.81 27.90 o 2 0 1 206.84 223.87 10.48 o 3 0 1 3504.15 2878.66 63.05 o 4 0 1 1398.66 1217.11 48.71 o 5 0 1 179.72 188.65 10.19 o 6 0 1 0.79 1.29 7.87 o 7 0 1 18.06 37.03 10.66 o 8 0 1 2.01 8.56 23.53 o 9 0 1 3.60 45.83 29.30 o -9 1 1 20.69 26.21 17.05 o -8 1 1 244.78 243.05 25.46 o -7 1 1 7.38 5.96 12.55 o -6 1 1 322.40 251.50 20.36 o -5 1 1 2997.58 3062.86 92.81 o -4 1 1 1639.05 1407.90 46.46 o -3 1 1 4315.73 4339.54 123.07 o -2 1 1 1561.75 1639.95 35.09 o -1 1 1 1494.56 1342.53 40.17 o 0 1 1 2778.86 2786.46 81.75 o 1 1 1 5415.88 4079.17 126.10 o 2 1 1 221.75 280.74 11.42 o 3 1 1 43.11 46.56 9.11 o 4 1 1 1212.63 1053.80 45.07 o 5 1 1 1.91 8.01 9.10 o 6 1 1 60.58 58.55 10.25 o 7 1 1 8.65 -1.93 8.79 o 8 1 1 52.29 74.38 26.73 o 9 1 1 18.17 50.29 28.25 o -9 2 1 16.61 18.80 16.57 o -8 2 1 29.25 16.04 15.45 o -7 2 1 682.24 616.28 33.50 o -6 2 1 213.22 168.97 19.43 o -5 2 1 365.88 310.24 21.33 o -4 2 1 1573.09 1572.18 53.42 o -3 2 1 43.31 59.93 9.19 o -2 2 1 4965.14 5299.16 151.47 o -1 2 1 6389.10 6888.65 233.22 o 0 2 1 3522.59 3900.95 145.57 o 1 2 1 5525.79 5497.99 158.86 o 2 2 1 60.21 29.63 9.64 o 3 2 1 1577.12 1542.48 66.43 o 4 2 1 83.09 87.05 15.89 o 5 2 1 1562.80 1652.56 34.90 o 6 2 1 948.17 1010.02 31.06 o 7 2 1 205.18 229.39 32.09 o 8 2 1 12.09 -5.29 23.38 o -9 3 1 30.67 117.75 68.11 o -8 3 1 45.19 48.10 17.79 o -7 3 1 0.49 -18.32 12.21 o -6 3 1 957.74 880.14 41.95 o -5 3 1 479.91 491.72 28.81 o -4 3 1 39.43 51.89 11.61 o -3 3 1 3256.25 3156.20 66.87 o -2 3 1 14.01 15.34 4.11 o -1 3 1 7329.25 8001.33 158.55 o 0 3 1 532.99 555.97 15.15 o 1 3 1 2352.93 2115.09 42.25 o 2 3 1 6196.24 6265.58 136.43 o 3 3 1 441.49 398.83 25.57 o 4 3 1 840.70 744.86 27.06 o 5 3 1 0.97 2.47 6.98 o 6 3 1 457.87 491.83 24.15 o 7 3 1 491.75 409.00 36.11 o 8 3 1 36.52 50.59 25.87 o -9 4 1 0.22 30.53 52.84 o -8 4 1 50.29 66.75 20.77 o -7 4 1 27.65 26.77 16.08 o -6 4 1 117.37 130.22 19.43 o -5 4 1 170.05 206.08 23.56 o -4 4 1 10.37 8.71 10.31 o -3 4 1 2236.39 2387.82 53.04 o -2 4 1 2128.49 2260.65 49.76 o -1 4 1 960.68 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