#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:19:07 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181001 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/81/2208140.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_2208140_Fobs loop_ _publ_author_name 'Yu, Qing' 'Li, Chun-Ying' 'Yang, Xiao-E' 'He-Dong, Bian' 'Liang, Hong' _publ_section_title ; Aquabis(1-formyl-2-naphtholato-\k^2^O,O')copper(II) ; _journal_coeditor_code OM6286 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m391 _journal_page_last m393 _journal_volume 62 _journal_year 2006 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.248 _cell_angle_gamma 90.000 _cell_length_a 9.0374 _cell_length_b 5.5904 _cell_length_c 17.4837 _exptl_crystal_F_000 434.00 _reflns_d_resolution_high 0.7955 _cod_data_source_file om6286Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 040709G in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 149.08 _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' 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 0 -6 0 1854.91 1804.22 91.48 o 1 -6 0 207.13 226.30 21.16 o 2 -6 0 191.52 179.47 29.50 o 3 -6 0 58.63 35.42 26.23 o 4 -6 0 1.73 -9.07 26.11 o 5 -6 0 45.09 19.79 28.30 o 1 -5 0 2138.58 2107.64 72.85 o 2 -5 0 287.09 269.16 19.78 o 3 -5 0 76.05 62.78 15.06 o 4 -5 0 143.77 96.50 24.86 o 5 -5 0 21.01 -0.32 22.81 o 6 -5 0 22.28 -22.43 24.93 o 0 -4 0 909.51 943.08 53.04 o 1 -4 0 555.15 605.67 26.36 o 2 -4 0 746.66 719.55 31.52 o 3 -4 0 314.47 343.67 19.86 o 4 -4 0 18.98 20.06 18.14 o 5 -4 0 198.04 196.08 25.51 o 6 -4 0 33.00 38.22 21.41 o 1 -3 0 230.99 227.55 10.51 o 2 -3 0 22.62 15.16 6.54 o 3 -3 0 322.45 325.31 13.95 o 4 -3 0 754.72 787.56 39.95 o 5 -3 0 2.74 4.25 10.83 o 6 -3 0 98.27 79.01 13.41 o 7 -3 0 0.53 1.80 16.89 o 0 -2 0 679.71 680.24 23.77 o 1 -2 0 742.92 838.68 24.46 o 2 -2 0 890.04 915.41 25.32 o 3 -2 0 1031.68 1043.07 29.96 o 4 -2 0 617.43 675.55 27.17 o 5 -2 0 306.29 291.44 15.94 o 6 -2 0 64.46 57.56 11.09 o 7 -2 0 225.33 200.25 22.08 o 8 -2 0 143.02 137.10 23.16 o 1 -1 0 13822.33 15559.04 378.89 o 2 -1 0 4475.56 4860.84 125.61 o 3 -1 0 522.43 550.02 18.61 o 4 -1 0 733.88 704.19 23.23 o 5 -1 0 104.12 97.81 13.32 o 6 -1 0 726.04 723.50 30.34 o 7 -1 0 259.88 240.89 19.22 o 8 -1 0 104.10 120.09 21.01 o 1 0 0 667.78 684.62 30.05 o 2 0 0 4108.98 4364.12 148.69 o 3 0 0 243.33 215.29 9.79 o 4 0 0 154.65 145.28 8.88 o 5 0 0 535.56 519.83 21.06 o 6 0 0 51.23 46.48 8.73 o 7 0 0 65.05 71.22 16.46 o 8 0 0 302.51 290.12 18.12 o 9 0 0 15.26 -4.07 17.19 o 10 0 0 51.20 55.06 21.68 o 11 0 0 2.54 17.79 24.18 o 1 1 0 13535.06 14586.50 531.64 o 2 1 0 4666.90 5163.10 149.30 o 3 1 0 410.65 432.74 16.17 o 4 1 0 572.61 560.63 18.66 o 5 1 0 105.60 121.02 8.15 o 6 1 0 820.26 819.96 30.04 o 7 1 0 256.90 254.99 13.01 o 8 1 0 85.47 77.27 12.59 o 9 1 0 250.00 222.69 17.91 o 10 1 0 36.98 52.58 15.77 o 11 1 0 99.39 81.98 18.92 o 1 2 0 814.16 901.70 30.15 o 2 2 0 780.11 826.00 30.56 o 3 2 0 1016.84 1086.30 36.62 o 4 2 0 680.27 735.37 27.26 o 5 2 0 240.43 266.82 15.55 o 6 2 0 53.14 80.33 10.88 o 7 2 0 195.46 183.52 20.29 o 8 2 0 157.27 160.76 15.38 o 9 2 0 37.67 56.98 19.22 o 10 2 0 196.08 171.35 19.18 o 1 3 0 238.15 238.55 14.51 o 2 3 0 18.40 16.24 12.97 o 3 3 0 367.15 379.90 18.33 o 4 3 0 733.07 750.83 30.69 o 5 3 0 2.71 15.31 10.57 o 6 3 0 115.31 138.49 21.58 o 7 3 0 3.69 3.52 12.29 o 8 3 0 111.20 90.75 15.72 o 9 3 0 97.09 95.68 17.66 o 10 3 0 26.62 2.85 18.79 o 0 4 0 926.78 998.46 53.56 o 1 4 0 511.12 542.98 26.05 o 2 4 0 811.90 827.33 32.61 o 3 4 0 316.50 349.95 20.44 o 4 4 0 17.62 3.76 12.03 o 5 4 0 231.97 243.11 18.36 o 6 4 0 33.83 55.13 14.34 o 7 4 0 149.66 166.40 20.77 o 8 4 0 55.31 67.78 17.68 o 9 4 0 63.49 50.63 19.77 o 1 5 0 2109.70 2065.13 72.26 o 2 5 0 277.38 238.37 19.81 o 3 5 0 86.55 84.22 15.30 o 4 5 0 174.88 173.15 18.44 o 5 5 0 17.26 37.59 28.74 o 6 5 0 12.55 34.07 16.46 o 7 5 0 82.48 112.38 19.99 o 0 6 0 1754.72 1628.35 89.28 o 1 6 0 222.19 197.20 20.39 o 2 6 0 167.37 157.67 19.47 o 3 6 0 70.75 70.00 23.52 o 4 6 0 0.30 7.28 17.66 o 5 6 0 46.27 87.72 20.90 o 1 7 0 60.04 77.88 22.10 o 0 -7 1 0.04 12.24 29.63 o -5 -6 1 105.74 97.83 30.90 o -4 -6 1 1.44 -14.64 26.26 o -3 -6 1 30.86 15.31 25.31 o -2 -6 1 17.30 31.53 25.43 o -1 -6 1 11.36 34.37 24.43 o 0 -6 1 315.36 342.97 23.33 o 1 -6 1 60.20 86.12 29.50 o 2 -6 1 419.40 433.02 47.17 o 3 -6 1 358.98 351.12 24.58 o 4 -6 1 0.85 30.25 26.08 o -6 -5 1 152.29 152.81 28.93 o -5 -5 1 11.67 -21.73 21.73 o -4 -5 1 158.83 166.03 26.58 o -3 -5 1 125.27 105.47 22.53 o -2 -5 1 221.83 215.49 27.13 o -1 -5 1 136.31 136.49 16.12 o 0 -5 1 14.53 31.76 14.41 o 1 -5 1 1633.76 1613.80 59.23 o 2 -5 1 711.18 685.03 54.25 o 3 -5 1 430.43 399.49 23.83 o 4 -5 1 74.37 59.29 15.69 o 5 -5 1 0.35 -6.65 22.18 o -6 -4 1 32.18 57.21 22.01 o -5 -4 1 224.62 228.21 25.61 o -4 -4 1 3.50 18.79 18.51 o -3 -4 1 78.73 55.91 18.71 o -2 -4 1 525.47 541.35 25.33 o -1 -4 1 48.42 24.83 18.31 o 0 -4 1 838.29 845.62 34.50 o 1 -4 1 623.35 636.47 26.74 o 2 -4 1 1612.05 1692.24 48.82 o 3 -4 1 1657.49 1672.28 46.59 o 4 -4 1 443.41 459.19 18.89 o 5 -4 1 360.93 366.37 21.85 o 6 -4 1 100.43 99.43 15.06 o 7 -4 1 33.46 4.45 20.56 o -6 -3 1 295.22 305.37 25.43 o -5 -3 1 17.96 24.21 15.26 o -4 -3 1 617.15 593.94 36.32 o -3 -3 1 280.29 283.14 23.11 o -2 -3 1 282.96 290.58 15.49 o -1 -3 1 807.78 825.31 42.96 o 0 -3 1 0.07 -3.66 5.52 o 1 -3 1 355.12 375.74 14.19 o 2 -3 1 15.17 3.50 8.94 o 3 -3 1 988.65 1014.98 30.65 o 4 -3 1 2511.69 2611.97 70.12 o 5 -3 1 255.13 239.84 16.32 o 6 -3 1 72.82 75.10 13.41 o 7 -3 1 96.50 123.93 21.46 o 8 -3 1 23.27 -3.20 20.71 o 9 -3 1 69.90 113.97 25.33 o -6 -2 1 15.20 24.12 10.01 o -5 -2 1 484.99 494.61 22.24 o -4 -2 1 487.76 485.44 21.64 o -3 -2 1 939.44 948.07 36.45 o -2 -2 1 522.13 528.69 16.23 o -1 -2 1 293.88 304.48 24.51 o 0 -2 1 84.25 70.22 6.27 o 1 -2 1 644.80 756.19 22.16 o 2 -2 1 1912.15 2168.99 54.95 o 3 -2 1 4324.41 4873.73 124.90 o 4 -2 1 1238.27 1313.59 36.05 o 5 -2 1 1385.01 1439.46 49.85 o 6 -2 1 642.60 636.60 25.82 o 7 -2 1 29.99 37.27 18.39 o 8 -2 1 138.37 115.09 20.93 o 9 -2 1 20.32 26.36 22.63 o -7 -1 1 239.53 201.35 23.33 o -6 -1 1 778.23 788.49 46.77 o -5 -1 1 83.48 68.24 8.54 o -4 -1 1 724.35 703.80 27.22 o -3 -1 1 428.35 440.94 16.30 o -2 -1 1 2285.53 2622.32 79.19 o 0 -1 1 9.96 14.20 5.48 o 1 -1 1 7157.34 8332.01 201.29 o 2 -1 1 21476.96 23786.94 599.70 o 3 -1 1 10923.29 12429.76 376.48 o 4 -1 1 1780.53 1926.96 52.16 o 5 -1 1 3.05 7.86 10.37 o 6 -1 1 531.23 510.48 23.40 o 7 -1 1 181.65 171.24 17.62 o 8 -1 1 64.70 84.87 18.52 o 9 -1 1 111.50 117.24 22.26 o 10 -1 1 31.25 52.89 24.86 o -11 0 1 0.95 -6.94 23.31 o -10 0 1 38.79 31.40 20.56 o -9 0 1 109.06 95.75 19.59 o -8 0 1 106.54 111.19 17.76 o -7 0 1 1726.22 1709.81 81.24 o -6 0 1 230.26 234.18 13.73 o -5 0 1 1195.49 1130.32 39.58 o -4 0 1 297.41 293.40 13.11 o -3 0 1 1313.36 1315.06 43.02 o -2 0 1 16.47 20.20 7.11 o -1 0 1 115.11 112.47 6.40 o 1 0 1 900.01 886.12 38.15 o 2 0 1 22225.78 22236.45 1403.29 o 3 0 1 625.96 619.13 21.85 o 4 0 1 169.92 162.92 9.41 o 5 0 1 361.86 302.08 32.64 o 6 0 1 19.78 17.39 10.67 o 7 0 1 174.43 186.28 14.04 o 8 0 1 270.46 265.11 17.27 o 9 0 1 14.72 11.04 13.20 o 10 0 1 72.13 70.27 21.63 o 11 0 1 0.10 -15.96 23.68 o -11 1 1 76.82 103.66 19.25 o -10 1 1 27.47 -2.31 14.59 o -9 1 1 281.79 249.85 26.48 o -8 1 1 323.23 304.53 18.48 o -7 1 1 248.25 251.73 32.04 o -6 1 1 817.89 817.23 30.82 o -5 1 1 79.93 91.50 8.82 o -4 1 1 832.08 817.52 27.30 o -3 1 1 336.20 369.92 15.59 o -2 1 1 2053.92 2344.83 75.78 o -1 1 1 488.62 534.62 18.29 o 0 1 1 9.22 9.10 6.99 o 1 1 1 6925.45 7556.94 237.81 o 2 1 1 22105.74 24511.16 709.38 o 3 1 1 10536.93 11992.28 300.73 o 4 1 1 1928.40 2046.80 52.36 o 5 1 1 3.35 2.04 11.82 o 6 1 1 587.51 588.14 23.29 o 7 1 1 165.66 129.28 16.85 o 8 1 1 67.70 56.45 10.08 o 9 1 1 82.50 93.40 14.69 o 10 1 1 32.60 15.51 15.39 o 11 1 1 43.33 51.92 19.29 o -10 2 1 193.85 169.44 19.78 o -9 2 1 59.14 52.26 14.03 o -8 2 1 221.16 203.16 27.30 o -7 2 1 113.83 104.98 12.88 o -6 2 1 15.96 21.41 10.70 o -5 2 1 527.93 549.55 22.74 o -4 2 1 525.72 563.45 22.00 o -3 2 1 1075.00 1130.06 36.27 o -2 2 1 485.22 479.55 19.76 o -1 2 1 320.59 334.96 14.43 o 0 2 1 94.75 79.76 8.20 o 1 2 1 721.33 776.17 27.19 o 2 2 1 1708.26 1926.27 65.41 o 3 2 1 4497.71 4908.59 148.75 o 4 2 1 1171.84 1268.02 35.99 o 5 2 1 1334.37 1422.89 40.24 o 6 2 1 619.46 593.81 26.07 o 7 2 1 11.46 21.49 11.15 o 8 2 1 175.37 165.75 15.51 o 9 2 1 14.95 26.16 14.84 o 10 2 1 83.41 69.11 17.16 o -10 3 1 31.27 17.71 18.31 o -9 3 1 101.83 128.46 17.83 o -8 3 1 88.47 97.16 15.85 o -7 3 1 16.74 22.21 12.80 o -6 3 1 297.88 295.10 18.61 o -5 3 1 16.09 29.87 17.12 o -4 3 1 578.89 615.10 25.97 o -3 3 1 285.39 282.81 15.92 o -2 3 1 265.30 283.21 23.45 o -1 3 1 842.34 875.75 31.79 o 0 3 1 0.24 2.04 9.02 o 1 3 1 373.27 410.01 18.76 o 2 3 1 5.71 15.86 13.03 o 3 3 1 1065.99 1062.82 38.12 o 4 3 1 2479.02 2615.90 84.72 o 5 3 1 261.66 294.95 19.72 o 6 3 1 92.08 109.97 24.43 o 7 3 1 95.71 102.14 14.70 o 8 3 1 37.80 21.90 20.73 o 9 3 1 64.59 73.94 20.75 o 10 3 1 11.14 20.35 19.26 o -9 4 1 78.40 65.86 19.56 o -8 4 1 135.76 141.27 42.67 o -7 4 1 149.18 147.45 17.32 o -6 4 1 31.71 29.79 13.72 o -5 4 1 219.59 237.49 20.17 o -4 4 1 0.63 -0.52 14.18 o -3 4 1 58.39 69.71 12.51 o -2 4 1 530.55 544.20 25.62 o -1 4 1 37.89 30.30 12.12 o 0 4 1 882.23 893.26 34.87 o 1 4 1 568.00 542.24 26.54 o 2 4 1 1698.93 1778.36 60.11 o 3 4 1 1510.82 1507.79 56.48 o 4 4 1 456.93 451.54 43.37 o 5 4 1 403.43 429.63 23.37 o 6 4 1 110.28 114.50 19.01 o 7 4 1 39.11 58.28 15.92 o 8 4 1 14.89 21.71 16.66 o 9 4 1 26.81 12.35 19.18 o -7 5 1 80.84 97.39 19.82 o -6 5 1 142.47 148.80 19.80 o -5 5 1 12.13 49.31 19.34 o -4 5 1 164.34 163.52 17.12 o -3 5 1 126.81 119.76 20.27 o -2 5 1 240.79 231.20 32.95 o -1 5 1 136.79 162.31 16.95 o 0 5 1 13.12 22.25 14.12 o 1 5 1 1611.19 1665.55 59.41 o 2 5 1 635.51 586.70 30.03 o 3 5 1 433.55 431.44 24.54 o 4 5 1 78.91 94.96 37.42 o 5 5 1 0.21 -14.70 14.70 o 6 5 1 18.42 19.99 24.62 o 7 5 1 28.17 52.53 19.49 o -5 6 1 103.50 83.45 20.03 o -4 6 1 0.11 51.90 44.43 o -3 6 1 22.53 27.71 23.05 o -2 6 1 32.10 17.83 16.73 o -1 6 1 11.66 7.07 17.29 o 0 6 1 291.77 320.69 26.77 o 1 6 1 67.69 90.30 55.00 o 2 6 1 377.38 377.10 25.99 o 3 6 1 404.63 349.83 28.63 o 4 6 1 0.12 23.20 18.71 o 5 6 1 57.09 66.90 24.26 o 0 7 1 0.10 0.47 29.10 o -5 -6 2 278.51 287.84 37.27 o -4 -6 2 72.66 46.94 27.10 o -3 -6 2 44.27 69.12 26.86 o -2 -6 2 70.32 70.62 26.76 o -1 -6 2 13.84 25.81 23.23 o 0 -6 2 57.51 80.32 25.91 o 1 -6 2 29.96 19.01 25.03 o 2 -6 2 19.13 29.75 26.91 o 3 -6 2 116.37 139.75 29.25 o 4 -6 2 4.79 31.08 25.66 o -6 -5 2 533.23 535.06 40.99 o -5 -5 2 26.89 11.27 22.68 o -4 -5 2 247.01 234.30 28.68 o -3 -5 2 129.20 169.60 26.03 o -2 -5 2 179.79 175.65 25.83 o -1 -5 2 179.63 165.58 24.96 o 0 -5 2 46.20 46.59 21.16 o 1 -5 2 44.96 52.85 14.36 o 2 -5 2 223.76 230.01 18.76 o 3 -5 2 212.70 192.79 17.61 o 4 -5 2 64.52 91.03 31.64 o 5 -5 2 2.17 18.34 21.93 o 6 -5 2 34.60 7.27 22.18 o -6 -4 2 6.40 39.17 22.08 o -5 -4 2 396.28 440.08 35.15 o -4 -4 2 83.50 98.80 20.09 o -3 -4 2 239.79 254.79 24.91 o -2 -4 2 456.98 490.36 33.88 o -1 -4 2 37.88 76.02 16.64 o 0 -4 2 1008.45 1047.76 39.93 o 1 -4 2 54.31 49.73 9.15 o 2 -4 2 497.96 507.36 19.40 o 3 -4 2 857.01 865.24 27.88 o 4 -4 2 992.83 1018.97 31.90 o 5 -4 2 747.41 730.74 45.27 o 6 -4 2 14.62 28.60 18.99 o 7 -4 2 56.98 61.85 21.11 o 8 -4 2 59.09 80.37 24.23 o 9 -4 2 5.86 22.18 24.06 o -6 -3 2 213.90 178.67 21.53 o -5 -3 2 57.10 55.81 16.66 o -4 -3 2 442.65 492.24 32.68 o -3 -3 2 112.36 92.61 17.44 o -2 -3 2 191.38 199.38 19.14 o -1 -3 2 274.94 236.25 22.71 o 0 -3 2 36.08 36.41 7.16 o 1 -3 2 656.89 664.57 21.59 o 2 -3 2 194.71 188.59 10.17 o 3 -3 2 594.65 603.21 20.98 o 4 -3 2 3308.82 3488.62 90.06 o 5 -3 2 189.49 176.55 14.32 o 6 -3 2 3277.64 3334.69 157.78 o 7 -3 2 284.37 297.61 29.43 o 8 -3 2 11.67 23.41 21.56 o 9 -3 2 73.71 74.84 22.76 o 10 -3 2 6.14 6.52 26.38 o -6 -2 2 3.40 10.84 14.24 o -5 -2 2 320.67 328.56 22.93 o -4 -2 2 521.15 494.19 31.38 o -3 -2 2 915.00 947.58 50.29 o -2 -2 2 313.48 246.57 18.51 o -1 -2 2 847.78 972.18 48.74 o 0 -2 2 1176.65 1285.83 32.08 o 1 -2 2 570.29 612.30 18.77 o 2 -2 2 512.93 515.60 16.18 o 3 -2 2 2094.24 2327.15 61.47 o 4 -2 2 1825.16 1940.56 51.53 o 5 -2 2 5495.15 5888.98 274.12 o 6 -2 2 210.32 180.37 21.13 o 7 -2 2 553.28 602.06 40.52 o 8 -2 2 341.38 381.02 33.85 o 9 -2 2 11.97 55.68 23.16 o 10 -2 2 39.34 61.05 26.51 o -6 -1 2 1496.50 1619.83 70.77 o -5 -1 2 691.82 777.48 38.50 o -4 -1 2 1578.64 1554.20 69.62 o -3 -1 2 660.32 636.81 32.60 o -2 -1 2 124.07 93.13 9.79 o -1 -1 2 4576.58 4991.37 216.02 o 0 -1 2 6.95 -1.60 6.00 o 1 -1 2 543.47 545.44 34.46 o 2 -1 2 1271.39 1297.31 40.72 o 3 -1 2 2824.06 3117.00 94.20 o 4 -1 2 2131.08 2199.62 72.91 o 5 -1 2 382.49 432.54 19.01 o 6 -1 2 285.59 277.95 16.28 o 7 -1 2 354.53 341.21 18.74 o 8 -1 2 160.81 177.97 15.67 o 9 -1 2 102.37 83.34 23.76 o 10 -1 2 69.70 66.30 23.41 o -11 0 2 0.26 -19.79 23.38 o -10 0 2 66.56 57.33 20.61 o -9 0 2 0.98 2.67 16.94 o -8 0 2 173.11 161.83 20.11 o -7 0 2 2093.43 1994.93 93.23 o -6 0 2 20.44 21.31 11.07 o -5 0 2 4833.51 4681.49 201.15 o -4 0 2 64.81 59.81 8.84 o -3 0 2 470.25 430.01 22.06 o -2 0 2 3093.84 3084.65 130.98 o -1 0 2 258.44 238.17 11.74 o 0 0 2 76.62 65.95 4.25 o 1 0 2 251.57 232.89 19.30 o 2 0 2 3.37 -4.45 5.75 o 3 0 2 229.40 203.63 9.59 o 4 0 2 397.91 395.51 20.33 o 5 0 2 75.65 72.71 13.23 o 6 0 2 7.54 -1.59 8.01 o 7 0 2 315.73 308.54 17.28 o 8 0 2 184.37 184.74 15.30 o 9 0 2 2.91 1.45 13.14 o 10 0 2 86.99 86.81 17.26 o 11 0 2 0.14 14.71 26.38 o -11 1 2 71.24 89.96 18.66 o -10 1 2 1.00 28.25 17.77 o -9 1 2 162.02 142.96 15.33 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