#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016350.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_2016350_Fobs loop_ _publ_author_name 'Feng, Yue' 'Liu, Gang' 'Tian, Xiu-Mei' 'Wang, Ji-De' _publ_section_title ; Diaquabis(quinoxaline-2-carboxylato-\k^2^N^1^,O)copper(II) ; _journal_coeditor_code SF3062 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m598 _journal_page_last m600 _journal_volume 63 _journal_year 2007 _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 113.393 _cell_angle_gamma 90.000 _cell_length_a 5.9278 _cell_length_b 22.2563 _cell_length_c 7.2456 _exptl_crystal_F_000 454.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file sf3062Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AA in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 161.39 _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 1162.51 1101.14 35.39 o 2 0 0 4157.51 3595.97 200.35 o 3 0 0 6963.90 6329.26 481.22 o 4 0 0 253.13 228.78 19.17 o 5 0 0 130.53 132.97 4.77 o 6 0 0 662.01 678.55 27.91 o 7 0 0 9.91 12.23 2.94 o 1 1 0 57.12 54.95 1.14 o 2 1 0 41.67 42.12 1.65 o 3 1 0 338.83 426.83 26.91 o 4 1 0 33.96 35.51 1.26 o 5 1 0 206.63 190.15 6.15 o 6 1 0 26.71 25.07 1.58 o 7 1 0 13.95 13.73 1.84 o 1 2 0 2181.14 2030.15 62.42 o 2 2 0 1786.68 1630.71 59.90 o 3 2 0 6074.17 5854.14 348.88 o 4 2 0 322.51 292.66 9.90 o 5 2 0 47.50 51.27 2.16 o 6 2 0 419.69 447.33 9.89 o 7 2 0 83.08 85.47 3.69 o 1 3 0 1505.14 1455.58 38.34 o 2 3 0 513.55 567.31 15.20 o 3 3 0 613.80 655.32 29.78 o 4 3 0 0.15 -0.36 0.41 o 5 3 0 268.51 261.97 7.03 o 6 3 0 4.19 3.18 0.77 o 7 3 0 3.50 1.67 0.99 o 0 4 0 2218.64 1849.48 36.22 o 1 4 0 395.20 338.81 12.06 o 2 4 0 1431.38 1330.99 35.02 o 3 4 0 1402.84 1340.41 52.09 o 4 4 0 373.67 365.69 13.89 o 5 4 0 641.78 660.54 20.03 o 6 4 0 779.05 778.87 18.25 o 1 5 0 200.03 203.20 5.29 o 2 5 0 1405.19 1476.91 26.61 o 3 5 0 888.01 1035.18 34.92 o 4 5 0 121.49 124.32 4.74 o 5 5 0 407.68 417.49 9.79 o 6 5 0 94.44 82.08 3.33 o 0 6 0 6774.73 5526.77 183.43 o 1 6 0 40.54 26.37 0.57 o 2 6 0 1208.52 1102.96 20.51 o 3 6 0 1864.52 1820.90 50.02 o 4 6 0 1516.21 1549.75 38.68 o 5 6 0 966.63 996.13 22.47 o 6 6 0 1270.17 1296.03 30.39 o 1 7 0 58.88 48.11 1.07 o 2 7 0 1253.87 1273.18 23.48 o 3 7 0 104.93 93.20 3.28 o 4 7 0 132.82 141.30 3.99 o 5 7 0 220.31 224.82 5.49 o 6 7 0 7.51 5.82 0.87 o 0 8 0 1672.48 1461.88 29.13 o 1 8 0 6.25 6.62 0.37 o 2 8 0 485.19 390.34 8.52 o 3 8 0 2746.49 2755.72 73.55 o 4 8 0 6.43 6.18 0.85 o 5 8 0 729.20 771.08 16.47 o 6 8 0 722.04 747.51 40.10 o 1 9 0 1514.65 1669.90 27.49 o 2 9 0 44.68 35.71 1.41 o 3 9 0 20.58 23.75 1.72 o 4 9 0 1413.98 1511.05 33.78 o 5 9 0 60.70 63.34 2.71 o 6 9 0 3.48 5.59 3.21 o 0 10 0 1041.40 980.99 17.82 o 1 10 0 387.63 334.73 5.55 o 2 10 0 758.57 638.45 16.49 o 3 10 0 1299.23 1242.75 36.14 o 4 10 0 337.89 337.82 12.25 o 5 10 0 766.21 786.45 15.45 o 6 10 0 522.16 529.76 43.16 o 1 11 0 2911.25 3155.50 68.29 o 2 11 0 22.92 27.58 1.65 o 3 11 0 1.52 2.99 0.88 o 4 11 0 602.02 630.90 31.60 o 5 11 0 14.20 20.60 3.50 o 6 11 0 4.19 5.98 5.08 o 0 12 0 1169.52 1077.96 21.12 o 1 12 0 2454.29 2434.84 53.75 o 2 12 0 1158.61 1110.86 28.62 o 3 12 0 1227.23 1210.50 29.93 o 4 12 0 3428.40 3744.29 198.20 o 5 12 0 523.49 566.19 22.50 o 6 12 0 365.91 413.96 39.64 o 1 13 0 110.40 120.53 2.36 o 2 13 0 65.85 75.84 2.82 o 3 13 0 37.15 34.57 3.53 o 4 13 0 180.13 184.85 14.18 o 5 13 0 33.46 38.20 5.15 o 6 13 0 1.65 2.90 2.32 o 0 14 0 1277.72 1236.61 29.44 o 1 14 0 2303.06 2290.23 55.29 o 2 14 0 394.74 354.55 5.91 o 3 14 0 1314.89 1320.08 51.01 o 4 14 0 64.59 65.08 6.09 o 5 14 0 406.73 453.61 29.48 o 6 14 0 144.86 158.61 10.69 o 1 15 0 124.24 127.44 2.63 o 2 15 0 97.16 111.43 2.34 o 3 15 0 49.53 52.36 3.27 o 4 15 0 39.66 47.00 4.44 o 5 15 0 281.88 305.59 18.36 o 6 15 0 58.89 56.72 7.63 o 0 16 0 903.82 899.14 21.87 o 1 16 0 1362.32 1379.02 24.80 o 2 16 0 1181.27 1182.77 26.87 o 3 16 0 1022.83 1099.76 37.26 o 4 16 0 88.96 109.25 11.70 o 5 16 0 92.42 103.70 13.18 o 1 17 0 6.41 8.73 0.77 o 2 17 0 0.00 0.31 0.77 o 3 17 0 14.23 12.55 1.42 o 4 17 0 11.75 14.01 1.60 o 5 17 0 4.17 2.10 1.88 o 0 18 0 1642.32 1705.59 50.25 o 1 18 0 1361.51 1419.97 31.96 o 2 18 0 889.52 859.90 40.91 o 3 18 0 255.16 291.11 13.20 o 4 18 0 275.71 302.91 11.75 o 5 18 0 702.78 817.12 27.87 o 1 19 0 12.33 14.82 1.14 o 2 19 0 5.65 5.06 0.70 o 3 19 0 121.36 121.35 5.46 o 4 19 0 1.39 -0.06 1.12 o 5 19 0 11.38 20.52 7.51 o 0 20 0 383.70 442.48 26.97 o 1 20 0 1039.15 1108.24 38.89 o 2 20 0 343.86 376.44 17.19 o 3 20 0 152.34 176.21 8.54 o 4 20 0 233.97 276.37 11.70 o 5 20 0 295.85 329.75 31.37 o 1 21 0 0.54 0.31 0.65 o 2 21 0 22.81 20.71 3.31 o 3 21 0 21.56 20.90 2.97 o 4 21 0 7.09 5.82 2.67 o 0 22 0 504.91 549.18 29.23 o 1 22 0 322.48 351.31 13.94 o 2 22 0 442.13 479.38 20.56 o 3 22 0 375.85 389.02 15.73 o 4 22 0 119.21 131.85 8.26 o 1 23 0 76.60 76.90 3.23 o 2 23 0 183.81 169.68 9.80 o 3 23 0 6.84 6.12 1.62 o 4 23 0 17.59 18.35 2.86 o 0 24 0 2596.39 2944.34 193.66 o 1 24 0 556.70 587.48 17.25 o 2 24 0 276.37 292.36 11.92 o 3 24 0 605.33 607.47 23.74 o 1 25 0 8.61 6.07 1.47 o 2 25 0 17.28 18.07 2.50 o 3 25 0 58.05 43.80 3.37 o 0 26 0 97.45 109.50 10.67 o 1 26 0 214.94 222.23 10.18 o 2 26 0 123.79 127.91 9.00 o 3 26 0 438.94 445.66 16.73 o 1 27 0 47.42 45.58 2.81 o 2 27 0 0.31 0.18 1.20 o 0 28 0 188.87 190.79 12.03 o 1 28 0 32.17 32.15 4.62 o -7 1 1 305.55 299.98 14.42 o -6 1 1 486.45 491.73 14.43 o -5 1 1 845.04 866.06 16.15 o -4 1 1 419.89 414.47 6.29 o -3 1 1 873.09 816.76 12.88 o -2 1 1 919.10 914.52 13.52 o -1 1 1 4356.53 4049.10 113.41 o 0 1 1 1709.48 1754.24 33.17 o 1 1 1 2557.13 2264.17 84.74 o 2 1 1 8722.67 7540.66 302.91 o 3 1 1 1579.98 1573.40 35.06 o 4 1 1 911.54 929.32 37.04 o 5 1 1 194.42 220.50 7.38 o 6 1 1 355.16 356.67 12.43 o -7 2 1 3.27 4.32 1.18 o -6 2 1 20.36 21.41 1.35 o -5 2 1 9.37 11.76 1.11 o -4 2 1 8.09 8.82 0.91 o -3 2 1 146.86 174.67 3.22 o -2 2 1 372.87 408.09 5.72 o -1 2 1 2952.79 2922.02 76.68 o 0 2 1 8177.44 8333.13 318.18 o 1 2 1 1358.12 1314.00 51.30 o 2 2 1 862.00 986.17 42.62 o 3 2 1 184.48 216.88 5.03 o 4 2 1 42.17 40.87 2.70 o 5 2 1 0.44 -0.06 0.64 o 6 2 1 0.02 -0.50 0.84 o -7 3 1 396.33 408.85 15.93 o -6 3 1 159.68 169.85 3.98 o -5 3 1 1738.82 1812.66 38.96 o -4 3 1 786.09 813.35 14.27 o -3 3 1 3476.58 3772.98 133.21 o -2 3 1 88.02 75.13 1.27 o -1 3 1 12815.08 11909.25 797.26 o 0 3 1 3471.81 3449.02 89.57 o 1 3 1 3474.89 2918.18 118.97 o 2 3 1 2023.85 1840.35 77.40 o 3 3 1 625.41 530.89 11.39 o 4 3 1 1426.91 1451.86 50.60 o 5 3 1 1565.04 1467.88 44.99 o 6 3 1 237.17 237.84 7.61 o -7 4 1 2.42 2.23 0.86 o -6 4 1 23.43 22.11 1.24 o -5 4 1 189.57 198.81 3.81 o -4 4 1 13.12 13.97 0.88 o -3 4 1 143.44 164.50 4.05 o -2 4 1 250.81 261.43 3.32 o -1 4 1 2583.91 2477.33 66.19 o 0 4 1 626.03 654.05 11.83 o 1 4 1 50.19 36.15 1.58 o 2 4 1 346.58 407.23 14.74 o 3 4 1 36.51 39.50 1.39 o 4 4 1 161.08 146.52 4.72 o 5 4 1 0.48 0.60 0.48 o 6 4 1 7.67 7.99 0.99 o -7 5 1 176.93 171.95 6.21 o -6 5 1 380.94 388.18 8.72 o -5 5 1 473.46 479.47 9.18 o -4 5 1 819.94 792.17 15.71 o -3 5 1 1809.26 1782.35 42.43 o -2 5 1 2572.03 2700.33 62.27 o -1 5 1 82.11 120.08 4.17 o 0 5 1 1378.42 1297.39 49.85 o 1 5 1 671.88 579.91 26.49 o 2 5 1 2907.92 2753.33 113.12 o 3 5 1 994.92 992.33 34.36 o 4 5 1 680.65 670.22 14.58 o 5 5 1 700.66 732.64 16.17 o 6 5 1 389.36 397.33 13.04 o -7 6 1 62.87 77.30 5.44 o -6 6 1 10.83 10.36 1.00 o -5 6 1 674.47 701.63 13.34 o -4 6 1 72.87 94.10 2.57 o -3 6 1 184.38 184.95 3.66 o -2 6 1 77.58 75.20 1.51 o -1 6 1 8696.99 8039.25 279.99 o 0 6 1 71.18 76.84 2.96 o 1 6 1 17.02 10.11 0.73 o 2 6 1 292.34 285.04 9.42 o 3 6 1 5.32 5.74 0.54 o 4 6 1 397.69 407.91 11.36 o 5 6 1 14.99 16.34 1.19 o 6 6 1 127.94 107.23 7.58 o -7 7 1 206.91 198.26 11.79 o -6 7 1 1063.41 1083.13 22.18 o -5 7 1 16.15 18.41 1.36 o -4 7 1 89.97 77.83 1.98 o -3 7 1 2719.24 2651.28 72.30 o -2 7 1 272.82 215.81 3.06 o -1 7 1 3186.87 3019.32 67.38 o 0 7 1 2745.92 2794.40 57.45 o 1 7 1 695.65 555.58 36.82 o 2 7 1 1830.88 1692.09 73.91 o 3 7 1 460.35 472.14 13.57 o 4 7 1 969.76 995.34 29.23 o 5 7 1 622.28 648.24 14.20 o 6 7 1 400.30 401.75 20.57 o -7 8 1 5.91 3.95 1.87 o -6 8 1 87.53 87.54 2.55 o -5 8 1 81.58 80.51 2.55 o -4 8 1 10.36 7.85 0.82 o -3 8 1 13.85 14.38 0.93 o -2 8 1 999.76 1160.88 18.46 o -1 8 1 205.10 186.77 3.57 o 0 8 1 604.41 594.83 16.03 o 1 8 1 715.23 642.77 25.74 o 2 8 1 73.86 67.38 2.34 o 3 8 1 0.07 -0.15 0.90 o 4 8 1 398.92 416.31 10.55 o 5 8 1 21.66 20.30 0.90 o 6 8 1 21.96 18.74 3.49 o -6 9 1 404.71 398.61 10.33 o -5 9 1 645.67 675.69 14.52 o -4 9 1 2001.88 2053.88 52.18 o -3 9 1 3360.06 3474.48 94.28 o -2 9 1 221.71 181.12 2.61 o -1 9 1 2650.30 2536.68 48.14 o 0 9 1 4168.05 4140.41 103.65 o 1 9 1 2637.34 2482.92 102.58 o 2 9 1 645.03 570.36 13.08 o 3 9 1 2015.03 1992.95 62.93 o 4 9 1 308.77 300.23 9.61 o 5 9 1 640.31 644.50 11.91 o 6 9 1 191.08 168.52 11.27 o -6 10 1 14.56 9.38 4.32 o -5 10 1 66.14 64.81 2.21 o -4 10 1 248.65 242.96 4.37 o -3 10 1 97.44 90.64 3.75 o -2 10 1 179.91 208.24 2.79 o -1 10 1 599.75 590.04 7.36 o 0 10 1 139.19 143.17 2.59 o 1 10 1 168.45 165.98 4.79 o 2 10 1 82.53 73.83 2.49 o 3 10 1 980.51 991.06 30.01 o 4 10 1 648.06 658.58 25.17 o 5 10 1 27.02 27.59 4.02 o 6 10 1 112.27 136.34 10.57 o -6 11 1 825.74 869.22 40.00 o -5 11 1 207.58 213.73 4.09 o -4 11 1 1893.12 1956.33 45.59 o -3 11 1 2287.15 2319.46 59.16 o -2 11 1 2706.99 2893.43 66.32 o -1 11 1 4405.13 4411.22 108.37 o 0 11 1 3270.41 3180.44 85.76 o 1 11 1 336.64 417.77 11.25 o 2 11 1 1550.59 1530.28 47.45 o 3 11 1 199.18 202.81 6.89 o 4 11 1 4.68 5.53 1.43 o 5 11 1 448.75 457.15 34.21 o 6 11 1 312.44 307.75 28.75 o -6 12 1 18.74 17.30 4.00 o -5 12 1 14.85 16.56 1.06 o -4 12 1 4.39 2.85 0.51 o -3 12 1 0.75 1.58 0.39 o -2 12 1 395.15 403.92 6.84 o -1 12 1 8.70 8.01 0.89 o 0 12 1 5.28 1.86 0.41 o 1 12 1 43.14 39.38 1.00 o 2 12 1 28.54 35.36 2.55 o 3 12 1 128.56 129.85 6.20 o 4 12 1 125.36 126.56 6.88 o 5 12 1 73.10 72.26 6.88 o 6 12 1 9.65 10.57 5.88 o -6 13 1 490.53 517.09 26.98 o -5 13 1 508.62 550.44 31.55 o -4 13 1 1683.67 1803.06 40.89 o -3 13 1 1909.08 1955.05 44.23 o -2 13 1 1831.75 1911.81 38.04 o -1 13 1 2229.63 2170.72 54.85 o 0 13 1 2109.50 2098.06 51.54 o 1 13 1 7.92 5.08 0.34 o 2 13 1 976.18 937.71 29.02 o 3 13 1 1300.41 1373.90 43.57 o 4 13 1 103.31 102.30 5.66 o 5 13 1 407.66 413.18 25.62 o -6 14 1 59.24 54.17 6.96 o -5 14 1 49.96 52.98 5.91 o -4 14 1 2.58 5.11 1.30 o -3 14 1 125.09 136.64 5.91 o -2 14 1 305.21 315.88 4.89 o -1 14 1 128.81 115.89 2.64 o 0 14 1 468.56 436.87 9.04 o 1 14 1 226.35 235.77 6.55 o 2 14 1 31.64 30.93 2.65 o 3 14 1 204.80 201.32 9.48 o 4 14 1 282.07 287.56 12.87 o 5 14 1 67.16 62.88 6.79 o -6 15 1 603.04 648.55 44.05 o -5 15 1 95.66 102.25 4.30 o -4 15 1 1032.24 1103.25 33.23 o -3 15 1 1241.12 1200.94 32.94 o -2 15 1 19.02 15.39 0.79 o -1 15 1 1992.37 1870.15 83.01 o 0 15 1 3531.34 3683.11 98.45 o 1 15 1 846.70 852.99 23.98 o 2 15 1 865.91 901.15 25.69 o 3 15 1 2027.60 2166.59 78.44 o 4 15 1 145.64 150.82 8.91 o 5 15 1 642.85 675.35 29.83 o -6 16 1 197.19 239.15 18.75 o -5 16 1 325.59 343.83 20.50 o -4 16 1 23.82 22.77 1.89 o -3 16 1 8.24 9.27 0.83 o -2 16 1 110.99 114.91 3.33 o -1 16 1 96.95 92.41 2.73 o 0 16 1 93.46 101.54 3.02 o 1 16 1 184.98 184.06 6.16 o 2 16 1 68.50 62.38 2.59 o 3 16 1 3.49 4.76 1.70 o 4 16 1 33.94 39.58 3.56 o 5 16 1 0.19 -0.44 3.29 o -5 17 1 113.33 110.17 10.37 o -4 17 1 198.65 218.27 7.06 o -3 17 1 128.58 133.49 6.01 o -2 17 1 127.73 108.87 3.76 o -1 17 1 235.86 227.39 9.91 o 0 17 1 1611.39 1670.15 35.98 o 1 17 1 294.11 290.40 10.52 o 2 17 1 1362.16 1412.31 37.47 o 3 17 1 1096.81 1194.78 44.63 o 4 17 1 423.42 456.61 23.47 o 5 17 1 380.81 392.94 30.37 o -5 18 1 296.36 315.61 20.31 o -4 18 1 55.43 53.37 3.04 o -3 18 1 14.49 11.10 1.00 o -2 18 1 27.57 28.37 1.19 o -1 18 1 810.30 821.64 33.60 o 0 18 1 12.81 15.55 1.86 o 1 18 1 20.25 20.13 0.93 o 2 18 1 274.57 265.77 8.74 o 3 18 1 17.15 16.63 1.91 o 4 18 1 0.58 0.72 1.58 o 5 18 1 11.10 8.34 3.91 o -5 19 1 16.73 17.86 4.89 o -4 19 1 236.82 262.00 12.17 o -3 19 1 369.40 376.03 11.30 o -2 19 1 143.04 149.08 3.86 o -1 19 1 59.27 61.42 2.29 o 0 19 1 451.82 475.50 9.24 o 1 19 1 504.42 499.73 15.82 o 2 19 1 716.70 750.44 25.36 o 3 19 1 1135.15 1268.70 43.99 o 4 19 1 164.74 176.06 17.44 o -5 20 1 88.89 103.74 11.13 o -4 20 1 17.43 13.16 2.39 o -3 20 1 109.88 100.09 4.72 o -2 20 1 17.84 16.15 2.80 o -1 20 1 143.07 151.95 5.30 o 0 20 1 94.64 99.86 3.14 o 1 20 1 2.49 2.00 0.59 o 2 20 1 44.64 40.39 2.61 o 3 20 1 31.14 32.63 3.30 o 4 20 1 3.66 4.31 1.56 o -5 21 1 101.20 100.94 11.28 o -4 21 1 213.96 232.99 12.15 o -3 21 1 624.64 616.28 31.94 o -2 21 1 100.68 106.96 3.90 o -1 21 1 671.21 718.37 26.59 o 0 21 1 1368.85 1436.26 35.48 o 1 21 1 282.26 286.22 9.32 o 2 21 1 198.03 212.38 6.89 o 3 21 1 458.89 500.14 16.85 o 4 21 1 344.18 392.57 17.63 o -4 22 1 56.45 58.35 8.30 o -3 22 1 113.98 111.48 6.22 o -2 22 1 12.71 10.78 1.21 o -1 22 1 119.90 120.62 5.29 o 0 22 1 2328.39 2558.57 83.16 o 1 22 1 0.26 1.07 0.47 o 2 22 1 129.64 126.17 5.70 o 3 22 1 106.41 97.92 5.91 o 4 22 1 3.52 2.82 1.86 o -4 23 1 357.35 385.04 32.20 o -3 23 1 129.55 134.59 7.39 o -2 23 1 481.72 502.23 24.24 o -1 23 1 60.44 61.99 2.35 o 0 23 1 551.77 592.51 20.55 o 1 23 1 211.62 222.17 7.54 o 2 23 1 599.56 633.91 21.55 o 3 23 1 606.53 630.63 23.85 o -4 24 1 24.75 29.66 4.11 o -3 24 1 42.69 41.50 8.54 o -2 24 1 100.23 90.02 8.71 o -1 24 1 14.54 14.83 1.49 o 0 24 1 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