#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219007.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_2219007_Fobs loop_ _publ_author_name 'Suo, Jianlan' _publ_section_title ; Bis{\m-4-chloro-2-[(2-pyridylethyl)iminomethyl]phenolato}bis[chloridocopper(II)] ; _journal_coeditor_code GW2043 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1046 _journal_volume 64 _journal_year 2008 _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 96.039 _cell_angle_gamma 90.000 _cell_length_a 9.9703 _cell_length_b 9.0119 _cell_length_c 16.5018 _exptl_crystal_F_000 724.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file gw2043Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 080531c in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 197.53 _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 19450.02 14618.46 480.52 o 2 0 0 3147.48 3134.21 66.38 o 3 0 0 16323.28 16066.62 322.12 o 4 0 0 3545.60 3607.44 79.36 o 5 0 0 1975.81 2120.72 51.68 o 6 0 0 8286.01 9298.71 194.90 o 7 0 0 475.63 460.60 38.41 o 8 0 0 2096.71 2360.54 110.25 o 9 0 0 2743.37 2994.38 134.91 o 10 0 0 487.71 536.99 47.63 o 11 0 0 500.42 516.62 49.83 o 1 1 0 2185.05 2189.30 39.33 o 2 1 0 3213.30 3393.63 60.96 o 3 1 0 9332.55 10037.04 176.23 o 4 1 0 871.83 866.83 21.23 o 5 1 0 21.98 6.46 4.70 o 6 1 0 2042.43 2132.12 46.28 o 7 1 0 441.17 428.97 17.20 o 8 1 0 14.17 8.43 7.84 o 9 1 0 70.55 97.14 14.86 o 10 1 0 9.14 9.55 15.69 o 11 1 0 153.74 148.82 29.49 o 0 2 0 18800.30 19596.26 677.37 o 1 2 0 890.00 946.76 18.79 o 2 2 0 284.63 259.52 7.42 o 3 2 0 1130.79 1210.65 25.05 o 4 2 0 899.40 937.01 21.99 o 5 2 0 531.23 455.53 14.79 o 6 2 0 2771.31 2678.53 55.68 o 7 2 0 183.73 195.93 12.46 o 8 2 0 130.58 131.10 12.20 o 9 2 0 2024.75 2228.51 63.63 o 10 2 0 336.75 354.94 23.10 o 11 2 0 235.98 265.94 30.07 o 1 3 0 1706.56 1921.63 41.05 o 2 3 0 106.79 79.91 4.76 o 3 3 0 20277.26 20844.54 359.00 o 4 3 0 5716.21 6298.34 113.54 o 5 3 0 996.83 995.70 24.39 o 6 3 0 2583.82 2506.94 52.47 o 7 3 0 2078.33 2063.90 57.51 o 8 3 0 1405.43 1360.18 44.82 o 9 3 0 330.84 303.04 22.03 o 10 3 0 21.55 21.77 13.58 o 11 3 0 109.66 125.35 24.03 o 0 4 0 1641.70 1477.59 60.00 o 1 4 0 161.76 138.78 7.55 o 2 4 0 83.28 93.03 6.87 o 3 4 0 126.93 124.48 7.14 o 4 4 0 281.56 337.18 11.81 o 5 4 0 274.57 272.11 11.12 o 6 4 0 671.48 703.02 28.24 o 7 4 0 1092.01 1056.37 36.30 o 8 4 0 387.75 355.12 22.21 o 9 4 0 247.08 221.36 25.36 o 10 4 0 390.15 412.93 31.73 o 1 5 0 1082.67 1010.40 26.21 o 2 5 0 769.44 752.18 21.96 o 3 5 0 1428.98 1412.77 30.88 o 4 5 0 225.81 252.30 10.46 o 5 5 0 183.14 172.67 12.96 o 6 5 0 418.14 398.76 19.91 o 7 5 0 3.04 -5.19 13.42 o 8 5 0 87.56 95.07 19.40 o 9 5 0 300.08 327.96 33.53 o 10 5 0 64.20 45.10 19.89 o 0 6 0 2379.08 2101.42 58.83 o 1 6 0 398.93 367.89 14.25 o 2 6 0 157.44 161.93 10.40 o 3 6 0 929.58 921.64 23.37 o 4 6 0 622.63 605.30 22.77 o 5 6 0 60.10 66.64 13.48 o 6 6 0 765.70 770.19 57.32 o 7 6 0 131.74 131.07 21.02 o 8 6 0 125.11 110.09 21.23 o 9 6 0 183.77 230.07 28.28 o 1 7 0 86.03 80.11 8.21 o 2 7 0 54.61 45.77 17.57 o 3 7 0 658.46 648.41 53.36 o 4 7 0 157.80 146.89 17.81 o 5 7 0 74.04 84.05 16.48 o 6 7 0 203.68 216.55 23.85 o 7 7 0 211.96 193.89 24.50 o 8 7 0 18.50 2.98 15.63 o 0 8 0 42.21 48.12 15.37 o 1 8 0 358.23 337.11 17.43 o 2 8 0 1195.23 1140.23 45.28 o 3 8 0 100.47 88.82 16.22 o 4 8 0 311.28 304.60 23.39 o 5 8 0 636.20 652.49 35.05 o 6 8 0 597.97 629.19 36.76 o 7 8 0 5.47 -4.40 14.89 o 1 9 0 327.73 354.85 24.60 o 2 9 0 635.81 692.24 36.44 o 3 9 0 566.88 553.84 48.35 o 4 9 0 357.45 355.78 40.45 o 5 9 0 106.12 110.75 37.61 o 6 9 0 61.84 71.80 19.11 o 0 10 0 430.21 453.50 46.07 o 1 10 0 53.87 73.02 27.29 o 2 10 0 0.52 -4.55 21.25 o 3 10 0 11.07 -13.44 19.45 o 4 10 0 1.10 -22.88 19.54 o -11 1 1 436.95 473.99 33.73 o -10 1 1 1066.39 1169.85 52.34 o -9 1 1 1148.08 1220.64 51.91 o -8 1 1 30.97 23.05 10.23 o -7 1 1 1723.18 1816.73 51.09 o -6 1 1 1282.73 1220.87 36.17 o -5 1 1 5029.03 5042.47 102.72 o -4 1 1 1585.16 1716.01 35.93 o -3 1 1 3564.14 3625.42 67.08 o -2 1 1 6.02 6.97 2.77 o -1 1 1 7567.16 7982.87 177.16 o 0 1 1 12544.68 13040.18 388.17 o 1 1 1 6326.14 6720.59 299.75 o 2 1 1 7898.54 8126.24 125.11 o 3 1 1 1002.35 1074.94 30.88 o 4 1 1 6270.45 6482.88 103.47 o 5 1 1 882.62 817.83 28.89 o 6 1 1 1734.34 1709.60 45.14 o 7 1 1 3659.21 3783.55 76.22 o 8 1 1 619.46 663.92 22.81 o 9 1 1 388.03 383.31 18.42 o 10 1 1 1266.40 1290.63 61.56 o 11 1 1 342.76 352.68 31.86 o -11 2 1 18.98 7.40 29.41 o -10 2 1 234.92 250.42 21.39 o -9 2 1 13.48 9.86 12.63 o -8 2 1 2025.42 2082.29 93.60 o -7 2 1 149.10 122.66 10.71 o -6 2 1 3112.73 3021.70 63.85 o -5 2 1 580.74 576.34 17.98 o -4 2 1 3557.12 3798.08 80.78 o -3 2 1 7329.59 7756.33 137.04 o -2 2 1 10413.25 10858.92 188.53 o -1 2 1 1619.58 1863.25 34.46 o 0 2 1 11047.31 11370.93 221.58 o 1 2 1 1079.38 1158.38 25.39 o 2 2 1 2776.55 3248.22 67.46 o 3 2 1 4640.40 5029.08 90.26 o 4 2 1 14621.79 15354.61 267.53 o 5 2 1 983.47 932.59 23.39 o 6 2 1 151.71 154.66 10.66 o 7 2 1 2146.17 2030.00 50.53 o 8 2 1 72.14 51.62 9.57 o 9 2 1 505.50 530.10 26.35 o 10 2 1 234.29 256.69 22.05 o 11 2 1 100.55 111.61 18.21 o -11 3 1 26.06 17.81 15.01 o -10 3 1 105.70 102.52 17.74 o -9 3 1 290.87 256.20 28.68 o -8 3 1 0.40 3.08 10.75 o -7 3 1 153.59 136.66 14.60 o -6 3 1 11.34 13.74 5.73 o -5 3 1 209.73 206.48 9.81 o -4 3 1 2353.39 2612.12 50.88 o -3 3 1 7.77 14.05 3.25 o -2 3 1 20.89 14.49 2.92 o -1 3 1 7.93 9.64 3.78 o 0 3 1 1334.23 1328.10 29.83 o 1 3 1 0.02 -3.90 2.60 o 2 3 1 154.70 160.74 6.58 o 3 3 1 458.59 531.10 13.90 o 4 3 1 134.51 133.67 8.55 o 5 3 1 1526.39 1557.70 34.25 o 6 3 1 429.77 436.61 15.99 o 7 3 1 16.19 17.31 7.45 o 8 3 1 283.66 262.95 19.49 o 9 3 1 256.07 260.02 22.47 o 10 3 1 15.70 8.71 13.52 o 11 3 1 8.34 -7.36 15.16 o -10 4 1 58.75 44.14 20.44 o -9 4 1 1.41 -14.07 11.13 o -8 4 1 894.39 919.16 35.65 o -7 4 1 294.55 313.94 19.25 o -6 4 1 2589.80 2623.62 67.20 o -5 4 1 47.73 47.94 8.51 o -4 4 1 1031.39 1074.00 29.16 o -3 4 1 552.29 457.02 12.97 o -2 4 1 5725.21 5499.68 99.09 o -1 4 1 781.77 727.97 17.21 o 0 4 1 1342.80 1353.55 31.65 o 1 4 1 6169.00 6326.20 127.21 o 2 4 1 2877.47 2911.13 55.00 o 3 4 1 5422.86 5643.57 102.26 o 4 4 1 4602.34 4705.02 101.45 o 5 4 1 9.08 6.79 4.81 o 6 4 1 2.05 -3.90 5.41 o 7 4 1 2926.53 3018.28 97.78 o 8 4 1 482.99 486.85 25.42 o 9 4 1 757.29 724.58 40.25 o 10 4 1 218.18 294.68 47.91 o -10 5 1 270.39 351.14 33.56 o -9 5 1 89.02 86.07 20.27 o -8 5 1 432.25 379.29 23.52 o -7 5 1 21.15 8.45 9.60 o -6 5 1 108.23 119.52 13.94 o -5 5 1 1974.13 2003.71 91.14 o -4 5 1 105.83 100.34 10.01 o -3 5 1 2490.14 2481.76 49.19 o -2 5 1 918.37 948.73 22.31 o -1 5 1 262.34 241.23 9.54 o 0 5 1 4291.96 4159.56 87.06 o 1 5 1 8208.34 8228.47 165.05 o 2 5 1 56.90 63.87 6.29 o 3 5 1 60.60 61.84 6.39 o 4 5 1 916.36 861.39 21.83 o 5 5 1 3.27 -5.91 6.18 o 6 5 1 844.54 861.22 65.90 o 7 5 1 424.56 431.18 28.38 o 8 5 1 256.53 251.18 26.02 o 9 5 1 147.69 116.75 29.11 o 10 5 1 221.62 226.65 29.38 o -9 6 1 0.01 -8.39 15.73 o -8 6 1 312.47 319.70 27.64 o -7 6 1 193.04 177.48 22.62 o -6 6 1 28.57 20.19 12.71 o -5 6 1 502.46 471.52 21.13 o -4 6 1 17.84 6.14 6.76 o -3 6 1 739.84 695.80 36.24 o -2 6 1 13.82 11.83 4.87 o -1 6 1 1416.84 1375.69 27.33 o 0 6 1 278.55 244.16 11.90 o 1 6 1 10.95 12.08 5.69 o 2 6 1 1.01 0.57 4.95 o 3 6 1 0.34 -0.22 5.92 o 4 6 1 41.54 30.28 10.57 o 5 6 1 9.75 0.44 12.47 o 6 6 1 615.15 602.11 32.96 o 7 6 1 137.13 136.40 21.57 o 8 6 1 252.96 245.03 27.33 o 9 6 1 119.05 140.05 25.08 o -8 7 1 395.37 344.90 29.31 o -7 7 1 112.67 114.21 20.56 o -6 7 1 462.02 470.62 49.90 o -5 7 1 1630.69 1668.71 64.78 o -4 7 1 706.98 744.55 73.04 o -3 7 1 248.50 214.09 13.83 o -2 7 1 159.52 151.07 12.40 o -1 7 1 380.59 366.48 13.93 o 0 7 1 612.13 577.23 17.05 o 1 7 1 2077.84 2114.30 107.53 o 2 7 1 378.79 364.74 17.53 o 3 7 1 293.97 263.77 20.29 o 4 7 1 136.95 162.42 18.98 o 5 7 1 593.34 650.71 33.89 o 6 7 1 1258.90 1340.52 54.69 o 7 7 1 265.98 328.73 28.59 o 8 7 1 22.25 12.86 16.81 o -7 8 1 336.31 323.27 28.08 o -6 8 1 201.91 215.58 24.57 o -5 8 1 1.54 -3.40 12.20 o -4 8 1 190.33 200.23 20.94 o -3 8 1 1104.61 1075.65 94.19 o -2 8 1 1858.59 1992.15 89.92 o -1 8 1 2.31 -11.38 9.84 o 0 8 1 0.69 -9.88 6.59 o 1 8 1 157.36 148.51 15.57 o 2 8 1 162.62 185.09 30.11 o 3 8 1 717.26 743.04 37.97 o 4 8 1 861.02 868.29 40.87 o 5 8 1 97.16 123.59 20.70 o 6 8 1 1.79 -3.31 18.08 o 7 8 1 415.01 425.99 32.11 o -6 9 1 44.74 15.84 15.88 o -5 9 1 101.45 121.10 30.44 o -4 9 1 211.26 240.76 38.03 o -3 9 1 6.12 -3.19 15.03 o -2 9 1 28.03 3.44 16.45 o -1 9 1 8.84 -14.87 11.41 o 0 9 1 0.93 -18.75 16.62 o 1 9 1 36.14 21.90 19.13 o 2 9 1 54.51 43.87 25.01 o 3 9 1 113.89 132.82 20.75 o 4 9 1 3.24 -3.63 13.30 o 5 9 1 164.33 192.23 24.88 o 6 9 1 65.78 72.61 23.15 o -4 10 1 5.06 -16.03 18.25 o -3 10 1 136.10 168.88 25.83 o -2 10 1 1754.06 1902.14 69.75 o -1 10 1 1267.45 1281.20 80.04 o 0 10 1 324.51 327.32 44.86 o 1 10 1 408.04 415.84 39.51 o 2 10 1 646.70 704.77 58.25 o 3 10 1 202.52 263.45 40.42 o 4 10 1 50.73 53.43 27.36 o -11 0 2 6.04 -0.68 21.59 o -10 0 2 1966.90 2211.28 111.92 o -9 0 2 583.62 582.19 48.73 o -8 0 2 3215.57 3384.55 146.83 o -7 0 2 467.22 434.04 37.19 o -6 0 2 3538.24 3411.46 140.64 o -5 0 2 7533.08 7420.40 274.30 o -4 0 2 10791.73 10811.40 385.95 o -3 0 2 76.88 102.47 11.84 o -2 0 2 23794.67 24480.82 845.57 o -1 0 2 14620.04 14967.76 352.04 o 0 0 2 5416.36 5651.36 147.59 o 1 0 2 39018.69 35601.81 1049.64 o 2 0 2 306.34 297.06 9.13 o 3 0 2 6710.96 7205.93 169.28 o 4 0 2 45.10 52.57 6.28 o 5 0 2 3215.66 3090.03 70.42 o 6 0 2 19.56 6.79 6.43 o 7 0 2 5828.19 6293.32 161.03 o 8 0 2 718.35 676.31 33.40 o 9 0 2 21.43 -11.70 12.20 o 10 0 2 108.14 138.02 31.35 o 11 0 2 616.38 714.15 56.39 o -11 1 2 70.25 38.70 18.33 o -10 1 2 47.20 53.12 17.94 o -9 1 2 692.17 718.71 54.10 o -8 1 2 172.03 198.80 17.85 o -7 1 2 553.34 597.62 53.24 o -6 1 2 807.01 839.76 29.12 o -5 1 2 2205.91 2177.52 55.32 o -4 1 2 1368.62 1439.86 38.17 o -3 1 2 2766.12 2701.78 123.32 o -2 1 2 3865.90 4017.18 92.03 o -1 1 2 12584.33 13013.75 266.72 o 0 1 2 4287.81 4324.23 75.98 o 1 1 2 176.78 176.92 6.98 o 2 1 2 2900.19 2977.36 50.15 o 3 1 2 135.34 108.45 5.29 o 4 1 2 2904.24 2884.45 49.56 o 5 1 2 562.08 507.96 14.54 o 6 1 2 34.30 17.66 5.82 o 7 1 2 135.95 144.36 10.85 o 8 1 2 360.35 345.64 16.36 o 9 1 2 1.56 -6.90 7.61 o 10 1 2 67.84 81.84 15.61 o 11 1 2 3.05 1.38 16.47 o -11 2 2 3.48 10.94 16.24 o -10 2 2 710.56 767.51 33.50 o -9 2 2 165.85 194.76 25.75 o -8 2 2 668.04 639.69 46.83 o -7 2 2 19.54 17.78 9.44 o -6 2 2 816.36 853.24 29.64 o -5 2 2 2752.56 2766.58 79.47 o -4 2 2 3419.71 3380.27 69.12 o -3 2 2 28.03 43.77 4.08 o -2 2 2 2572.15 2569.96 92.46 o -1 2 2 23639.60 23836.59 485.54 o 0 2 2 6825.15 7018.38 139.55 o 1 2 2 1106.49 1050.56 29.71 o 2 2 2 30.00 19.47 2.54 o 3 2 2 90.23 87.06 6.34 o 4 2 2 280.65 268.72 9.49 o 5 2 2 2465.26 2615.60 68.88 o 6 2 2 241.99 235.73 11.93 o 7 2 2 3045.29 2946.50 74.75 o 8 2 2 10.48 15.41 12.82 o 9 2 2 25.95 28.06 10.52 o 10 2 2 32.54 36.72 14.58 o 11 2 2 245.31 223.89 28.45 o -11 3 2 369.79 408.10 28.05 o -10 3 2 87.16 78.14 26.29 o -9 3 2 187.78 184.70 20.13 o -8 3 2 222.98 250.15 19.81 o -7 3 2 2529.52 2540.14 126.37 o -6 3 2 1577.71 1611.98 53.12 o -5 3 2 3308.70 3129.78 61.57 o -4 3 2 476.00 494.85 13.93 o -3 3 2 2082.34 2065.26 40.12 o -2 3 2 7262.89 7302.31 129.22 o -1 3 2 7486.13 7457.34 156.05 o 0 3 2 48.11 59.94 5.07 o 1 3 2 1088.13 1113.21 26.12 o 2 3 2 820.02 782.62 19.60 o 3 3 2 1151.43 1169.25 25.11 o 4 3 2 8940.34 9025.50 159.90 o 5 3 2 1555.38 1491.33 33.07 o 6 3 2 461.39 451.43 16.29 o 7 3 2 13.29 9.31 7.61 o 8 3 2 1221.45 1182.96 41.31 o 9 3 2 537.88 532.83 27.34 o 10 3 2 864.79 919.11 46.03 o 11 3 2 8.90 2.52 17.43 o -11 4 2 5.27 -4.41 17.39 o -10 4 2 4.18 -3.28 13.11 o -9 4 2 249.11 210.83 55.77 o -8 4 2 1458.82 1353.08 73.14 o -7 4 2 227.71 210.96 17.54 o -6 4 2 1139.12 1117.14 36.17 o -5 4 2 132.17 139.09 12.74 o -4 4 2 8.33 5.46 4.10 o -3 4 2 227.40 222.98 8.24 o -2 4 2 870.77 854.10 19.70 o -1 4 2 851.00 857.68 20.32 o 0 4 2 380.02 416.33 13.47 o 1 4 2 5695.75 5854.91 118.32 o 2 4 2 2378.27 2415.79 52.38 o 3 4 2 7.31 8.00 4.01 o 4 4 2 19.03 19.15 4.84 o 5 4 2 20.99 26.09 5.83 o 6 4 2 25.29 13.66 6.46 o 7 4 2 599.99 573.87 25.38 o 8 4 2 505.61 491.96 30.85 o 9 4 2 96.14 69.27 18.58 o 10 4 2 106.11 115.31 33.23 o -10 5 2 152.83 195.27 27.84 o -9 5 2 6.97 -19.86 13.24 o -8 5 2 24.53 49.93 13.36 o -7 5 2 429.33 430.79 22.89 o -6 5 2 307.33 307.33 18.20 o -5 5 2 230.67 214.13 15.00 o -4 5 2 0.79 2.33 5.87 o -3 5 2 48.49 48.93 5.53 o -2 5 2 150.16 130.33 7.43 o -1 5 2 739.04 631.67 14.73 o 0 5 2 832.95 713.98 20.66 o 1 5 2 1647.25 1640.32 47.61 o 2 5 2 902.86 841.84 23.34 o 3 5 2 3589.36 3682.68 70.22 o 4 5 2 1274.49 1238.56 29.85 o 5 5 2 46.55 54.15 8.88 o 6 5 2 46.60 39.36 12.68 o 7 5 2 1.25 17.74 13.56 o 8 5 2 126.82 168.20 23.15 o 9 5 2 154.26 124.73 23.16 o 10 5 2 496.80 502.17 37.54 o -9 6 2 245.04 304.34 31.31 o -8 6 2 672.17 654.79 37.98 o -7 6 2 60.94 41.20 16.81 o -6 6 2 35.59 28.80 10.25 o -5 6 2 436.43 426.48 29.10 o -4 6 2 1081.22 1086.77 36.82 o -3 6 2 810.63 802.20 26.77 o -2 6 2 1383.60 1330.14 30.17 o -1 6 2 65.67 65.59 6.04 o 0 6 2 362.44 315.64 13.65 o 1 6 2 6544.30 6525.05 199.46 o 2 6 2 3898.44 4050.93 214.17 o 3 6 2 1330.37 1330.55 36.43 o 4 6 2 15.78 17.98 8.96 o 5 6 2 1333.39 1443.45 53.87 o 6 6 2 682.74 692.97 79.28 o 7 6 2 1841.65 1936.38 71.07 o 8 6 2 699.13 721.93 40.56 o 9 6 2 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