#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220030.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_2220030_Fobs loop_ _publ_author_name 'Wang, Zhi-hong' 'Fan, Jun' 'Zhang, Wei-guang' 'Wang, Jun' _publ_section_title ; Di-\m-chlorido-bis{[2-(8-quinolyloxy)acetato-\k^3^N,O^1^,O^2^]copper(II)} ; _journal_coeditor_code ZL2140 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1446 _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 98.850 _cell_angle_gamma 90.000 _cell_length_a 8.3796 _cell_length_b 19.1950 _cell_length_c 13.3920 _exptl_crystal_F_000 1208.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file zl2140Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wj080721Y2 in P2(1)/c New: P21/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 656.55 _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 0 181.45 140.31 12.99 o 2 0 0 62942.01 63100.23 972.93 o 3 0 0 8612.78 8339.54 161.70 o 4 0 0 828.27 828.14 45.54 o 5 0 0 260.32 227.45 47.24 o 6 0 0 2.77 30.00 38.06 o 7 0 0 2590.49 2637.03 140.12 o 8 0 0 367.94 234.03 104.01 o 9 0 0 37.82 106.81 109.62 o 10 0 0 1356.36 1495.01 229.63 o 1 1 0 4125.26 4270.69 78.05 o 2 1 0 8482.73 8672.40 121.97 o 3 1 0 12462.06 12278.81 173.86 o 4 1 0 22.05 35.69 17.52 o 5 1 0 7.05 -24.19 16.12 o 6 1 0 2.81 6.08 24.64 o 7 1 0 80.10 103.60 34.75 o 8 1 0 911.89 1053.61 121.78 o 9 1 0 70.24 184.68 84.01 o 10 1 0 969.72 1102.68 159.42 o 0 2 0 3399.64 3718.91 118.82 o 1 2 0 37328.89 37607.41 507.46 o 2 2 0 738.91 775.04 25.13 o 3 2 0 48.34 83.27 26.57 o 4 2 0 2666.84 2486.56 78.03 o 5 2 0 100.59 98.02 21.81 o 6 2 0 628.99 631.94 43.83 o 7 2 0 44.32 24.28 40.59 o 8 2 0 120.62 78.36 119.22 o 9 2 0 27.36 -46.04 77.61 o 10 2 0 304.77 467.82 107.62 o 1 3 0 541.67 544.62 17.75 o 2 3 0 74.06 51.25 13.81 o 3 3 0 1208.50 1233.10 38.10 o 4 3 0 6679.04 6384.31 113.36 o 5 3 0 18.99 32.11 19.12 o 6 3 0 14.36 55.01 23.88 o 7 3 0 933.00 1024.57 59.36 o 8 3 0 1.18 -42.65 52.58 o 9 3 0 68.83 126.27 91.01 o 10 3 0 99.95 42.21 82.60 o 0 4 0 71593.57 72837.61 2491.75 o 1 4 0 3265.88 3365.57 56.56 o 2 4 0 2582.26 2489.10 51.10 o 3 4 0 7968.48 7545.84 130.50 o 4 4 0 1165.38 1068.99 43.96 o 5 4 0 1412.56 1558.67 61.80 o 6 4 0 1369.14 1347.18 98.55 o 7 4 0 2298.41 2413.86 84.80 o 8 4 0 1.74 -32.18 48.70 o 9 4 0 938.61 923.23 124.19 o 10 4 0 204.83 89.26 89.54 o 1 5 0 7841.57 8648.84 122.56 o 2 5 0 230.01 251.80 14.44 o 3 5 0 1428.26 1259.33 36.68 o 4 5 0 821.11 899.01 43.00 o 5 5 0 586.12 614.12 40.44 o 6 5 0 646.89 680.87 45.85 o 7 5 0 95.11 26.43 44.80 o 8 5 0 338.93 479.84 71.48 o 9 5 0 6.92 -45.17 64.13 o 0 6 0 1591.77 1590.99 84.61 o 1 6 0 111.66 207.91 23.44 o 2 6 0 317.25 368.15 20.92 o 3 6 0 1093.33 1010.93 30.43 o 4 6 0 13590.35 12907.50 173.87 o 5 6 0 5.07 -6.42 17.77 o 6 6 0 4312.98 4427.68 124.62 o 7 6 0 57.36 171.52 67.16 o 8 6 0 122.10 9.89 65.84 o 9 6 0 18.34 75.87 59.47 o 1 7 0 1589.20 1525.32 46.62 o 2 7 0 283.09 204.88 19.09 o 3 7 0 5562.00 5375.72 84.31 o 4 7 0 7585.69 7312.12 112.21 o 5 7 0 4.44 -1.10 31.73 o 6 7 0 151.77 144.06 42.31 o 7 7 0 3410.53 3461.86 135.59 o 8 7 0 172.81 185.35 51.68 o 9 7 0 214.64 269.93 68.40 o 0 8 0 1134.27 1275.40 64.61 o 1 8 0 11045.12 10819.08 178.64 o 2 8 0 495.98 475.07 43.08 o 3 8 0 7365.89 7199.15 105.72 o 4 8 0 11837.60 11764.87 184.60 o 5 8 0 602.84 654.30 86.27 o 6 8 0 6038.34 5926.35 175.94 o 7 8 0 67.27 96.71 45.10 o 8 8 0 2.91 -31.83 41.72 o 9 8 0 112.19 106.10 59.10 o 1 9 0 1167.88 1390.12 49.20 o 2 9 0 5880.78 5982.53 118.90 o 3 9 0 4883.11 4784.19 186.55 o 4 9 0 5473.42 5224.90 144.80 o 5 9 0 16.56 36.63 30.87 o 6 9 0 83.24 75.72 39.51 o 7 9 0 1169.02 1394.41 97.46 o 8 9 0 195.08 126.66 80.87 o 9 9 0 8.40 -23.06 53.21 o 0 10 0 23666.21 23264.48 496.40 o 1 10 0 8.18 21.24 16.68 o 2 10 0 1447.56 1523.64 54.91 o 3 10 0 4740.61 4531.70 115.39 o 4 10 0 421.98 413.82 57.84 o 5 10 0 1695.91 1672.56 100.91 o 6 10 0 82.76 -13.77 33.97 o 7 10 0 307.21 325.98 60.88 o 8 10 0 2.58 25.63 43.85 o 9 10 0 4.72 37.79 55.66 o 1 11 0 699.81 730.85 41.79 o 2 11 0 505.23 547.51 37.88 o 3 11 0 21.97 33.47 23.91 o 4 11 0 1068.12 1087.18 75.87 o 5 11 0 671.36 534.93 71.49 o 6 11 0 416.93 385.33 105.12 o 7 11 0 1168.64 1100.85 108.84 o 8 11 0 247.85 153.76 56.94 o 9 11 0 284.71 175.29 64.51 o 0 12 0 231.88 136.81 37.26 o 1 12 0 108.60 172.92 29.07 o 2 12 0 9.25 -4.26 19.52 o 3 12 0 8467.00 8455.78 219.09 o 4 12 0 1580.31 1513.45 83.27 o 5 12 0 110.24 115.85 39.75 o 6 12 0 1712.38 1849.57 105.86 o 7 12 0 6.29 31.15 42.89 o 8 12 0 6.04 -37.53 45.53 o 1 13 0 541.31 547.32 60.50 o 2 13 0 376.68 333.12 36.20 o 3 13 0 7852.94 7400.12 188.37 o 4 13 0 199.99 232.10 69.01 o 5 13 0 843.54 994.87 78.79 o 6 13 0 4.02 26.77 39.26 o 7 13 0 383.09 300.17 62.34 o 8 13 0 77.05 45.52 52.35 o 0 14 0 14618.48 14366.50 354.65 o 1 14 0 315.63 324.76 36.43 o 2 14 0 8278.55 8447.71 205.25 o 3 14 0 274.70 202.60 41.93 o 4 14 0 680.21 705.11 66.50 o 5 14 0 1917.74 2080.00 115.82 o 6 14 0 301.72 339.87 58.89 o 7 14 0 614.30 612.62 79.54 o 8 14 0 185.25 161.37 76.91 o 1 15 0 3532.36 3676.00 103.75 o 2 15 0 2408.46 2367.96 101.60 o 3 15 0 291.74 341.41 51.52 o 4 15 0 295.63 298.16 52.36 o 5 15 0 2.94 -48.60 32.40 o 6 15 0 266.57 277.84 56.49 o 7 15 0 60.08 92.91 50.18 o 0 16 0 6904.81 6850.12 216.78 o 1 16 0 554.66 688.71 52.44 o 2 16 0 736.95 679.74 71.39 o 3 16 0 59.35 34.90 34.44 o 4 16 0 1711.79 1571.35 122.00 o 5 16 0 214.90 44.37 38.42 o 6 16 0 356.17 385.81 64.99 o 7 16 0 6.36 68.80 67.08 o 1 17 0 105.30 140.93 41.35 o 2 17 0 850.49 982.18 75.38 o 3 17 0 30.12 15.10 35.76 o 4 17 0 19.84 13.40 38.98 o 5 17 0 97.67 151.29 57.63 o 6 17 0 79.92 1.43 45.87 o 7 17 0 3.28 63.21 99.81 o 0 18 0 2805.03 3004.12 143.64 o 1 18 0 3678.40 3827.78 136.88 o 2 18 0 1669.88 1822.33 105.31 o 3 18 0 219.29 170.33 47.22 o 4 18 0 746.95 835.08 80.82 o 5 18 0 1.98 -28.36 39.58 o 6 18 0 727.99 755.28 112.66 o 1 19 0 1122.30 1157.71 113.45 o 2 19 0 14.44 -18.45 36.28 o 3 19 0 574.36 468.59 64.58 o 4 19 0 393.77 452.68 67.88 o 5 19 0 23.57 68.49 41.98 o 6 19 0 5.93 -43.62 60.20 o 0 20 0 1042.25 1227.37 150.82 o 1 20 0 139.00 169.57 48.18 o 2 20 0 312.20 262.37 56.07 o 3 20 0 0.29 27.07 43.80 o 4 20 0 1551.20 1519.72 106.52 o 5 20 0 16.88 -31.23 46.50 o 1 21 0 247.75 238.94 55.72 o 2 21 0 1110.74 1017.84 89.76 o 3 21 0 537.26 526.97 76.02 o 4 21 0 539.34 487.58 84.47 o 0 22 0 0.44 -100.81 67.21 o 1 22 0 1934.97 1780.58 135.29 o 2 22 0 222.18 210.83 57.57 o 3 22 0 1177.78 1311.50 133.64 o 1 23 0 32.84 23.25 58.77 o 2 23 0 549.12 528.74 77.39 o -10 1 1 463.87 491.57 113.83 o -9 1 1 18.31 0.59 64.60 o -8 1 1 3635.36 3791.60 564.88 o -7 1 1 312.76 266.72 71.27 o -6 1 1 232.47 265.25 61.79 o -5 1 1 136.26 150.03 45.52 o -4 1 1 8.82 0.84 13.38 o -3 1 1 2702.70 2528.13 74.18 o -2 1 1 50.62 52.92 23.22 o -1 1 1 5.71 6.78 6.61 o 0 1 1 152.97 147.08 13.80 o 1 1 1 330.33 345.28 16.56 o 2 1 1 400.46 431.65 17.42 o 3 1 1 3344.89 3160.64 57.91 o 4 1 1 573.64 585.11 28.66 o 5 1 1 107.51 109.10 27.06 o 6 1 1 38.39 50.22 24.06 o 7 1 1 41.54 105.67 30.45 o 8 1 1 99.66 118.60 43.13 o 9 1 1 50.96 203.47 79.85 o 10 1 1 844.82 904.53 132.54 o -10 2 1 638.30 674.32 195.03 o -9 2 1 19.77 -23.04 62.94 o -8 2 1 257.71 190.26 76.84 o -7 2 1 1168.51 1016.43 168.42 o -6 2 1 1.89 -1.08 41.28 o -5 2 1 1365.26 1287.43 68.68 o -4 2 1 2557.98 2452.33 68.50 o -3 2 1 4361.32 4145.78 102.75 o -2 2 1 92.78 65.46 16.43 o -1 2 1 2514.91 2711.01 50.25 o 0 2 1 34360.63 36192.36 559.21 o 1 2 1 3887.38 3846.48 59.23 o 2 2 1 321.43 280.63 17.78 o 3 2 1 12705.88 12372.84 177.18 o 4 2 1 168.61 189.83 22.38 o 5 2 1 2687.00 2731.08 110.57 o 6 2 1 233.09 252.65 36.31 o 7 2 1 510.45 580.84 48.89 o 8 2 1 76.94 96.91 41.43 o 9 2 1 25.27 46.08 73.95 o 10 2 1 683.55 699.38 120.46 o -10 3 1 376.77 250.98 211.63 o -9 3 1 137.09 148.82 119.82 o -8 3 1 3022.02 3029.54 179.23 o -7 3 1 1375.34 1287.15 115.68 o -6 3 1 3.28 4.02 29.77 o -5 3 1 3.18 1.10 24.04 o -4 3 1 2729.21 2523.56 85.11 o -3 3 1 6148.66 6029.52 170.89 o -2 3 1 360.38 346.17 26.45 o -1 3 1 866.38 963.98 27.71 o 0 3 1 206.18 206.28 10.26 o 1 3 1 113.99 94.41 12.14 o 2 3 1 3074.12 3077.43 78.59 o 3 3 1 5318.35 4781.71 86.55 o 4 3 1 132.35 175.15 22.07 o 5 3 1 345.45 329.64 31.73 o 6 3 1 71.15 69.88 25.42 o 7 3 1 354.68 469.49 45.55 o 8 3 1 185.99 307.07 43.91 o 9 3 1 337.17 211.91 85.32 o 10 3 1 464.81 569.44 117.71 o -10 4 1 75.17 -1.69 75.21 o -9 4 1 51.83 -4.13 64.13 o -8 4 1 99.97 224.18 73.01 o -7 4 1 937.85 1011.97 80.44 o -6 4 1 285.53 210.17 55.86 o -5 4 1 2473.46 2357.63 98.37 o -4 4 1 16340.02 16576.05 337.80 o -3 4 1 1244.32 1158.12 52.46 o -2 4 1 1224.89 1289.62 39.75 o -1 4 1 21631.67 23134.15 325.89 o 0 4 1 17298.46 18294.72 229.51 o 1 4 1 64.23 39.61 11.05 o 2 4 1 3968.68 4014.50 70.23 o 3 4 1 3670.70 3612.58 72.74 o 4 4 1 7543.66 7034.60 123.31 o 5 4 1 169.37 126.28 31.62 o 6 4 1 8352.03 8280.36 183.87 o 7 4 1 308.88 311.97 68.34 o 8 4 1 38.79 34.18 38.17 o 9 4 1 6.33 74.32 74.32 o -10 5 1 15.73 -24.20 73.23 o -9 5 1 14.06 -38.22 92.21 o -8 5 1 36.70 89.40 67.01 o -7 5 1 2764.70 3014.33 126.96 o -6 5 1 261.25 335.50 65.66 o -5 5 1 110.59 130.70 34.71 o -4 5 1 22807.12 22339.08 404.84 o -3 5 1 3606.74 3546.78 79.98 o -2 5 1 3575.71 3382.42 72.20 o -1 5 1 405.57 408.48 22.74 o 0 5 1 671.34 587.44 21.01 o 1 5 1 3.53 6.24 10.26 o 2 5 1 1529.91 1576.82 33.49 o 3 5 1 3335.29 3352.83 59.51 o 4 5 1 3497.68 3397.85 77.19 o 5 5 1 145.21 148.95 25.78 o 6 5 1 632.63 634.58 46.38 o 7 5 1 2196.19 2344.51 97.76 o 8 5 1 0.72 66.73 40.30 o 9 5 1 493.96 398.38 84.47 o -9 6 1 29.60 117.36 76.80 o -8 6 1 270.33 261.50 60.89 o -7 6 1 305.31 357.50 56.43 o -6 6 1 5582.09 5747.56 172.08 o -5 6 1 501.39 658.71 57.57 o -4 6 1 19817.78 19601.26 308.54 o -3 6 1 5041.87 5007.13 92.34 o -2 6 1 989.81 1062.81 51.68 o -1 6 1 7440.62 7122.74 122.82 o 0 6 1 1941.44 1949.77 42.08 o 1 6 1 525.76 695.30 27.48 o 2 6 1 2607.74 2608.95 47.69 o 3 6 1 3390.26 3170.43 58.15 o 4 6 1 2294.67 2109.25 49.55 o 5 6 1 135.89 130.17 25.60 o 6 6 1 10227.07 10467.98 186.01 o 7 6 1 27.78 -17.34 31.15 o 8 6 1 592.68 540.56 71.29 o 9 6 1 295.53 362.58 70.87 o -9 7 1 24.48 29.80 69.63 o -8 7 1 15.07 19.43 66.33 o -7 7 1 12.57 -16.20 37.10 o -6 7 1 257.56 238.66 46.46 o -5 7 1 307.91 347.47 36.31 o -4 7 1 2323.53 2414.20 71.72 o -3 7 1 484.04 445.05 31.35 o -2 7 1 431.64 453.62 29.32 o -1 7 1 12170.12 12999.56 204.82 o 0 7 1 107.52 131.93 30.08 o 1 7 1 1186.95 1289.38 36.50 o 2 7 1 25.62 21.62 15.50 o 3 7 1 645.53 663.85 34.26 o 4 7 1 3094.16 3082.06 74.15 o 5 7 1 11.24 25.00 20.79 o 6 7 1 0.05 9.33 40.30 o 7 7 1 40.32 45.51 35.02 o 8 7 1 18.67 -35.77 39.98 o 9 7 1 33.16 37.87 50.30 o -9 8 1 158.29 155.21 61.02 o -8 8 1 70.07 56.08 47.69 o -7 8 1 85.52 22.86 39.92 o -6 8 1 1021.48 1019.33 79.26 o -5 8 1 1.53 19.20 27.43 o -4 8 1 9842.74 9912.89 183.13 o -3 8 1 3411.78 3252.97 82.47 o -2 8 1 3789.91 3897.00 88.40 o -1 8 1 3190.43 3107.51 73.77 o 0 8 1 4567.70 4814.60 82.90 o 1 8 1 940.86 945.45 33.24 o 2 8 1 1533.52 1520.69 47.53 o 3 8 1 1339.78 1349.53 37.14 o 4 8 1 8745.66 8431.39 143.64 o 5 8 1 207.45 198.73 43.25 o 6 8 1 2758.62 2660.34 120.10 o 7 8 1 351.75 326.40 51.96 o 8 8 1 152.48 77.82 50.22 o 9 8 1 41.56 74.99 61.14 o -9 9 1 25.10 3.90 52.59 o -8 9 1 200.43 184.01 55.20 o -7 9 1 1550.95 1690.35 104.45 o -6 9 1 490.54 393.60 56.60 o -5 9 1 1887.91 1845.15 127.79 o -4 9 1 8208.80 8264.77 173.69 o -3 9 1 1326.45 1406.38 55.53 o -2 9 1 17060.09 17511.06 276.56 o -1 9 1 1611.80 1647.99 59.30 o 0 9 1 788.29 1002.86 42.03 o 1 9 1 17.39 8.06 21.29 o 2 9 1 1679.42 1746.79 43.71 o 3 9 1 273.04 280.84 19.77 o 4 9 1 4560.77 4421.90 113.10 o 5 9 1 0.18 20.40 27.27 o 6 9 1 405.22 516.97 80.44 o 7 9 1 3020.61 3082.35 198.77 o 8 9 1 0.59 -41.36 42.15 o 9 9 1 207.43 130.67 74.68 o -9 10 1 20.08 1.97 91.55 o -8 10 1 219.73 177.42 58.32 o -7 10 1 52.66 37.56 41.32 o -6 10 1 3521.27 3537.22 135.13 o -5 10 1 691.37 646.45 62.28 o -4 10 1 11396.89 11217.05 184.99 o -3 10 1 5231.42 5067.98 115.06 o -2 10 1 1852.73 1835.49 81.53 o -1 10 1 1627.86 1348.94 60.92 o 0 10 1 675.64 740.03 38.71 o 1 10 1 668.59 832.61 40.57 o 2 10 1 5.71 30.10 15.86 o 3 10 1 22.70 33.15 21.13 o 4 10 1 6304.82 6284.07 143.08 o 5 10 1 16.37 63.69 39.27 o 6 10 1 5112.40 5392.32 146.67 o 7 10 1 11.57 9.36 41.65 o 8 10 1 83.17 -15.18 59.79 o 9 10 1 84.30 8.66 95.61 o -9 11 1 7.66 -18.80 51.20 o -8 11 1 1374.14 1405.23 110.25 o -7 11 1 296.31 273.31 78.66 o -6 11 1 72.77 57.97 43.74 o -5 11 1 742.57 692.76 75.78 o -4 11 1 1526.73 1471.64 96.60 o -3 11 1 6647.45 6518.95 138.55 o -2 11 1 1757.15 1713.51 65.83 o -1 11 1 3742.49 3771.11 115.49 o 0 11 1 1414.22 1380.45 94.47 o 1 11 1 73.47 54.48 22.87 o 2 11 1 641.91 613.16 33.78 o 3 11 1 4687.77 4459.21 126.46 o 4 11 1 16.22 -6.88 23.74 o 5 11 1 189.50 180.74 43.31 o 6 11 1 661.48 507.32 82.14 o 7 11 1 2573.84 2803.72 312.65 o 8 11 1 379.48 592.06 118.42 o -8 12 1 254.29 177.82 65.58 o -7 12 1 1021.03 1063.21 103.13 o -6 12 1 73.53 54.81 40.23 o -5 12 1 5730.44 5702.34 171.85 o -4 12 1 310.83 327.42 49.97 o -3 12 1 2878.74 2774.69 114.19 o -2 12 1 834.61 804.87 47.84 o -1 12 1 70.89 53.99 21.71 o 0 12 1 24442.33 23385.98 362.54 o 1 12 1 12.80 26.72 19.55 o 2 12 1 9635.94 9251.56 172.57 o 3 12 1 2161.63 2294.26 92.85 o 4 12 1 462.08 488.10 53.24 o 5 12 1 2771.28 2581.16 111.00 o 6 12 1 205.07 237.70 54.84 o 7 12 1 870.96 845.01 129.07 o 8 12 1 51.90 149.74 73.25 o -8 13 1 966.99 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