#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214262.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_2214262_Fobs loop_ _publ_author_name 'Liu, T.' 'Wang, Z.-W.' 'Wang, Y.-X.' 'Xie, Z.-P.' _publ_section_title ; (Dihydroxyglyoxime-\k^2^N,N')bis(1,10-phenanthroline-\k^2^N,N')copper(II) dinitrate dihydrate ; _journal_coeditor_code HK2273 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1887 _journal_page_last m1888 _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 95.897 _cell_angle_gamma 90.000 _cell_length_a 13.9108 _cell_length_b 12.0114 _cell_length_c 18.3378 _exptl_crystal_F_000 1444.00 _reflns_d_resolution_high 0.8008 _[local]_cod_data_source_file hk2273Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' co in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 310.34 _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 2 0 0 15737.39 22675.17 324.11 o 3 0 0 7829.88 6186.22 110.14 o 4 0 0 2053.25 2649.92 46.84 o 5 0 0 474.53 400.11 31.45 o 6 0 0 2604.67 2219.70 54.68 o 7 0 0 3522.96 2337.43 105.96 o 8 0 0 147.55 252.15 31.44 o 9 0 0 4624.45 3768.38 88.16 o 10 0 0 174.55 88.27 32.46 o 11 0 0 1224.13 1169.88 86.02 o 12 0 0 1030.16 976.74 87.43 o 13 0 0 90.09 14.03 54.46 o 14 0 0 5.90 5.17 60.78 o 15 0 0 233.82 235.48 78.53 o 16 0 0 558.61 708.91 150.78 o 17 0 0 187.55 169.76 132.68 o 1 1 0 84459.45 63679.62 907.19 o 3 1 0 2044.91 1238.97 26.90 o 4 1 0 1420.06 1743.62 30.04 o 5 1 0 18.12 33.22 10.93 o 6 1 0 4057.27 2859.90 43.39 o 7 1 0 1242.85 1081.01 32.32 o 8 1 0 1599.84 1445.69 39.39 o 9 1 0 132.59 129.08 22.59 o 10 1 0 1351.53 1303.58 50.62 o 11 1 0 86.15 83.22 33.00 o 12 1 0 23.71 31.31 35.36 o 13 1 0 6.04 -5.06 44.50 o 14 1 0 574.62 533.78 68.08 o 15 1 0 115.28 153.04 61.06 o 16 1 0 76.75 56.48 78.08 o 17 1 0 232.92 255.37 99.16 o 0 2 0 6871.25 6700.98 118.56 o 1 2 0 26.02 40.09 6.86 o 3 2 0 59.26 32.59 10.57 o 4 2 0 10271.89 9278.86 123.44 o 5 2 0 214.42 135.03 15.99 o 6 2 0 3089.34 2931.52 49.11 o 7 2 0 2450.28 2489.37 49.98 o 8 2 0 1304.52 1614.83 45.45 o 9 2 0 665.87 703.23 38.31 o 10 2 0 88.22 136.04 32.50 o 11 2 0 1579.77 1404.63 64.56 o 12 2 0 234.19 244.71 49.81 o 13 2 0 1135.15 1277.01 83.20 o 14 2 0 98.60 143.71 58.00 o 15 2 0 489.37 349.68 69.99 o 16 2 0 341.29 277.61 93.24 o 17 2 0 205.81 213.61 96.76 o 1 3 0 13013.82 12985.03 77.36 o 2 3 0 3286.44 3545.53 42.96 o 3 3 0 77.86 203.43 13.89 o 4 3 0 1949.35 1865.41 53.66 o 5 3 0 2335.93 1595.29 51.89 o 6 3 0 1375.16 1147.77 35.31 o 7 3 0 3417.34 3591.60 60.31 o 8 3 0 6695.41 6289.40 85.62 o 9 3 0 267.23 197.35 32.82 o 10 3 0 3088.10 3026.25 82.00 o 11 3 0 374.44 342.41 44.35 o 12 3 0 983.02 936.63 70.62 o 13 3 0 893.58 928.61 77.85 o 14 3 0 773.58 741.19 76.88 o 15 3 0 831.91 825.77 86.06 o 16 3 0 242.76 219.64 88.78 o 0 4 0 57.30 57.48 13.03 o 1 4 0 8830.54 7998.75 86.50 o 2 4 0 413.28 498.37 18.42 o 3 4 0 161.73 283.03 17.02 o 4 4 0 945.20 716.22 24.99 o 5 4 0 1886.68 2171.36 46.69 o 6 4 0 588.08 504.55 34.34 o 7 4 0 17262.62 15901.80 150.31 o 8 4 0 9.71 17.82 21.89 o 9 4 0 4245.32 4270.71 91.69 o 10 4 0 144.13 163.79 35.87 o 11 4 0 691.95 745.88 54.64 o 12 4 0 609.99 552.93 54.45 o 13 4 0 314.67 274.35 57.13 o 14 4 0 233.87 249.30 63.93 o 15 4 0 139.48 152.72 64.77 o 16 4 0 244.37 300.17 79.05 o 1 5 0 6816.02 5622.79 64.07 o 2 5 0 1476.31 1144.94 26.48 o 3 5 0 1669.59 1398.70 31.83 o 4 5 0 1043.82 1086.05 31.21 o 5 5 0 1978.93 1618.36 43.07 o 6 5 0 3417.76 2993.18 60.40 o 7 5 0 3.27 4.86 20.61 o 8 5 0 6029.89 6644.53 108.73 o 9 5 0 163.78 151.68 33.63 o 10 5 0 1953.41 1826.41 71.75 o 11 5 0 71.68 55.09 38.11 o 12 5 0 635.10 605.91 60.05 o 13 5 0 28.61 53.31 52.33 o 14 5 0 150.57 173.26 61.13 o 15 5 0 352.73 503.77 97.25 o 16 5 0 146.97 147.57 91.87 o 0 6 0 13038.23 13610.61 120.35 o 1 6 0 802.47 808.61 24.87 o 2 6 0 4305.69 4917.25 68.95 o 3 6 0 871.98 710.10 27.08 o 4 6 0 187.61 125.92 18.71 o 5 6 0 2258.10 2139.97 46.06 o 6 6 0 3.95 0.58 19.90 o 7 6 0 659.61 657.57 38.73 o 8 6 0 55.73 79.06 27.38 o 9 6 0 1671.73 1662.54 61.39 o 10 6 0 941.08 1026.08 56.00 o 11 6 0 570.40 698.00 58.43 o 12 6 0 60.02 66.64 53.67 o 13 6 0 168.91 265.58 65.25 o 14 6 0 100.63 166.43 78.16 o 15 6 0 123.09 141.71 84.70 o 1 7 0 6784.53 6189.89 79.07 o 2 7 0 2275.02 2410.81 54.78 o 3 7 0 472.98 362.23 29.58 o 4 7 0 1106.25 1266.88 46.29 o 5 7 0 795.79 707.67 39.98 o 6 7 0 1467.95 1427.06 52.79 o 7 7 0 93.57 106.77 33.46 o 8 7 0 3367.41 3137.83 89.29 o 9 7 0 434.02 421.83 47.82 o 10 7 0 219.66 268.87 48.10 o 11 7 0 127.87 136.55 47.51 o 12 7 0 139.75 220.13 54.49 o 13 7 0 0.92 1.51 47.72 o 14 7 0 96.63 89.70 76.51 o 15 7 0 1.44 1.00 78.23 o 0 8 0 10005.74 10600.88 281.39 o 1 8 0 1337.19 1403.03 59.48 o 2 8 0 2270.39 2293.09 70.94 o 3 8 0 1340.58 1196.10 47.61 o 4 8 0 632.45 652.15 41.12 o 5 8 0 497.24 449.53 37.77 o 6 8 0 2118.00 2354.49 67.54 o 7 8 0 1116.97 1218.87 64.67 o 8 8 0 226.30 281.67 46.37 o 9 8 0 1485.83 1361.85 72.85 o 10 8 0 1.30 7.71 42.76 o 11 8 0 425.46 433.07 60.04 o 12 8 0 124.87 110.56 53.55 o 13 8 0 136.38 198.32 69.96 o 14 8 0 10.13 30.08 84.66 o 1 9 0 633.76 606.21 48.81 o 2 9 0 9.47 3.63 28.93 o 3 9 0 1671.39 1643.62 69.09 o 4 9 0 528.60 475.61 47.89 o 5 9 0 84.02 149.08 38.78 o 6 9 0 70.95 44.19 35.53 o 7 9 0 634.17 622.82 54.57 o 8 9 0 2241.84 2377.40 89.41 o 9 9 0 168.94 95.13 46.32 o 10 9 0 236.43 211.81 54.06 o 11 9 0 23.70 0.61 47.87 o 12 9 0 286.86 300.50 63.42 o 13 9 0 115.47 117.13 75.63 o 0 10 0 47.53 -11.25 46.13 o 1 10 0 1.89 3.43 33.14 o 2 10 0 479.40 520.94 51.74 o 3 10 0 135.28 126.54 39.49 o 4 10 0 1057.93 1060.04 66.69 o 5 10 0 586.30 588.81 54.91 o 6 10 0 531.60 557.17 57.98 o 7 10 0 3908.71 3898.23 131.71 o 8 10 0 154.66 180.63 57.92 o 9 10 0 251.94 284.32 64.75 o 10 10 0 30.40 9.63 60.36 o 11 10 0 362.53 444.44 78.27 o 12 10 0 70.27 75.76 73.50 o 1 11 0 242.61 220.20 46.91 o 2 11 0 58.06 38.69 41.90 o 3 11 0 750.06 821.76 65.09 o 4 11 0 160.09 206.40 49.71 o 5 11 0 736.65 739.90 65.71 o 6 11 0 802.69 845.67 81.40 o 7 11 0 603.39 476.15 72.36 o 8 11 0 148.94 192.38 67.20 o 9 11 0 81.72 31.75 61.53 o 10 11 0 150.20 209.51 72.90 o 11 11 0 41.58 32.93 70.77 o 0 12 0 569.92 690.26 92.23 o 1 12 0 1.76 3.73 43.28 o 2 12 0 214.73 233.68 52.67 o 3 12 0 87.83 114.74 48.71 o 4 12 0 486.28 417.18 61.79 o 5 12 0 236.06 222.57 55.22 o 6 12 0 236.74 225.64 63.23 o 7 12 0 172.88 209.74 67.71 o 8 12 0 57.87 44.25 65.50 o 9 12 0 2.56 -2.65 67.93 o 10 12 0 8.70 -15.42 71.26 o 1 13 0 364.29 444.88 65.78 o 2 13 0 54.38 21.46 52.20 o 3 13 0 761.05 660.69 71.56 o 4 13 0 259.40 199.59 58.94 o 5 13 0 162.47 185.99 68.29 o 6 13 0 409.76 390.50 78.78 o 7 13 0 213.08 245.68 77.29 o 8 13 0 11.92 34.58 71.95 o 0 14 0 614.22 546.81 107.28 o 1 14 0 84.81 59.79 59.18 o 2 14 0 337.85 341.00 67.31 o 3 14 0 49.93 49.98 58.22 o 4 14 0 220.80 193.20 75.77 o 5 14 0 43.45 35.42 67.94 o 6 14 0 114.06 79.72 75.72 o -17 1 1 1.35 16.97 84.23 o -16 1 1 3.99 -3.65 72.26 o -15 1 1 0.57 -10.15 67.03 o -14 1 1 163.03 89.04 54.63 o -13 1 1 450.23 388.70 59.17 o -12 1 1 60.62 44.95 34.80 o -11 1 1 173.63 237.80 33.98 o -10 1 1 215.41 202.39 26.35 o -9 1 1 525.29 599.53 31.90 o -8 1 1 63.00 36.51 16.99 o -7 1 1 413.28 448.91 24.06 o -6 1 1 4366.28 3922.87 60.91 o -5 1 1 236.28 354.41 17.87 o -4 1 1 2906.20 3637.04 47.21 o -3 1 1 12525.23 14359.27 106.28 o -2 1 1 869.07 1184.38 22.48 o -1 1 1 5901.21 5512.54 39.35 o 0 1 1 255.11 263.35 13.31 o 1 1 1 105.31 117.92 9.25 o 2 1 1 1231.09 1008.82 23.28 o 3 1 1 8292.30 8670.71 77.85 o 4 1 1 1100.66 1007.60 23.45 o 5 1 1 10.86 10.18 10.22 o 6 1 1 5.60 2.09 11.96 o 7 1 1 152.34 237.73 19.78 o 8 1 1 152.61 148.03 20.34 o 9 1 1 426.29 460.11 33.48 o 10 1 1 541.03 598.86 39.92 o 11 1 1 2.59 35.62 32.01 o 12 1 1 60.07 74.91 37.19 o 13 1 1 75.24 46.40 39.39 o 14 1 1 9.02 -3.20 50.52 o 15 1 1 33.16 29.95 56.88 o 16 1 1 4.26 9.62 63.96 o 17 1 1 25.39 9.19 83.94 o -17 2 1 14.25 4.27 86.13 o -16 2 1 0.24 6.57 78.26 o -15 2 1 0.68 10.27 70.16 o -14 2 1 13.23 9.60 49.25 o -13 2 1 487.55 422.09 77.21 o -12 2 1 115.75 103.58 44.24 o -11 2 1 0.01 11.24 30.83 o -10 2 1 14.51 -0.31 26.76 o -9 2 1 0.49 3.94 21.24 o -8 2 1 2681.36 3402.52 62.66 o -7 2 1 81.77 121.75 20.42 o -6 2 1 55.07 78.86 16.56 o -5 2 1 412.51 507.11 23.84 o -4 2 1 1025.94 1096.69 32.13 o -3 2 1 225.96 209.12 15.68 o -2 2 1 4071.51 5802.70 46.78 o -1 2 1 1530.41 2223.85 24.08 o 0 2 1 7799.72 9354.69 73.76 o 1 2 1 466.57 328.50 12.94 o 2 2 1 4612.37 5829.94 69.16 o 3 2 1 59.94 72.07 12.30 o 4 2 1 2134.63 2502.84 46.00 o 5 2 1 458.71 497.29 22.34 o 6 2 1 550.54 555.74 26.66 o 7 2 1 2132.13 1790.36 43.17 o 8 2 1 39.72 12.00 18.80 o 9 2 1 663.65 665.11 43.03 o 10 2 1 4.76 1.62 26.75 o 11 2 1 335.90 337.04 50.02 o 12 2 1 10.10 23.09 42.13 o 13 2 1 145.56 138.46 55.24 o 14 2 1 2.08 -0.87 49.37 o 15 2 1 9.74 12.31 56.14 o 16 2 1 4.40 2.87 62.88 o 17 2 1 4.45 -22.50 82.21 o -16 3 1 16.12 -8.05 73.82 o -15 3 1 17.61 22.32 58.70 o -14 3 1 98.67 102.33 56.19 o -13 3 1 13.36 26.56 47.57 o -12 3 1 65.81 56.39 38.15 o -11 3 1 139.67 179.37 38.21 o -10 3 1 215.73 250.72 37.09 o -9 3 1 0.12 2.40 21.60 o -8 3 1 7.61 16.74 19.81 o -7 3 1 269.66 249.94 24.57 o -6 3 1 662.93 809.42 37.08 o -5 3 1 2355.11 2833.30 55.71 o -4 3 1 2022.45 2214.58 40.57 o -3 3 1 842.54 746.72 21.86 o -2 3 1 1717.97 1191.57 23.38 o -1 3 1 2390.30 1556.26 23.72 o 0 3 1 16031.58 18508.65 125.47 o 1 3 1 38974.19 49615.77 361.30 o 3 3 1 555.93 807.64 23.31 o 4 3 1 387.34 376.55 23.72 o 5 3 1 734.55 948.58 36.06 o 6 3 1 7.56 11.86 14.95 o 7 3 1 707.88 830.61 34.55 o 8 3 1 54.22 92.56 26.14 o 9 3 1 46.85 74.28 28.62 o 10 3 1 16.59 32.93 30.69 o 11 3 1 126.69 140.68 37.92 o 12 3 1 19.90 -0.71 42.19 o 13 3 1 0.28 11.61 46.92 o 14 3 1 46.81 14.60 51.37 o 15 3 1 4.62 6.32 56.05 o 16 3 1 22.80 9.20 64.49 o -16 4 1 12.92 9.27 85.00 o -15 4 1 29.13 60.96 62.12 o -14 4 1 1.59 -12.42 53.49 o -13 4 1 12.37 19.16 47.72 o -12 4 1 5.61 3.96 37.44 o -11 4 1 6.54 7.38 35.07 o -10 4 1 202.42 227.34 38.34 o -9 4 1 318.48 390.79 39.19 o -8 4 1 489.63 553.08 35.00 o -7 4 1 99.23 103.57 25.26 o -6 4 1 51.86 139.38 23.49 o -5 4 1 270.91 390.70 25.18 o -4 4 1 823.79 837.35 29.67 o -3 4 1 479.53 474.36 20.72 o -2 4 1 0.39 7.16 9.64 o -1 4 1 693.59 965.14 25.98 o 0 4 1 1406.37 1275.03 36.60 o 1 4 1 7692.95 8523.48 72.72 o 2 4 1 6530.86 7198.76 76.35 o 3 4 1 26.28 37.55 11.26 o 4 4 1 455.26 548.32 23.11 o 5 4 1 404.81 485.78 30.63 o 6 4 1 1225.99 1303.43 50.43 o 7 4 1 127.36 191.49 23.95 o 8 4 1 600.35 642.92 42.46 o 9 4 1 149.14 105.36 30.98 o 10 4 1 219.80 207.10 36.87 o 11 4 1 8.33 1.80 33.86 o 12 4 1 158.87 133.81 49.16 o 13 4 1 0.08 5.39 48.12 o 14 4 1 1.09 -2.14 54.40 o 15 4 1 5.91 0.28 59.05 o 16 4 1 11.79 36.56 69.18 o -16 5 1 55.33 34.43 115.43 o -15 5 1 0.43 -10.54 60.66 o -14 5 1 1.47 4.54 53.93 o -13 5 1 106.49 61.15 47.16 o -12 5 1 118.92 123.43 44.95 o -11 5 1 18.77 11.30 36.93 o -10 5 1 102.83 125.52 36.20 o -9 5 1 35.71 24.30 29.32 o -8 5 1 1434.55 1509.71 52.29 o -7 5 1 443.51 392.29 30.91 o -6 5 1 443.47 507.19 31.78 o -5 5 1 94.70 143.91 20.64 o -4 5 1 1186.04 1298.91 33.96 o -3 5 1 62.98 157.34 16.43 o -2 5 1 1286.33 1090.64 27.96 o -1 5 1 106.31 187.25 17.48 o 0 5 1 9518.72 11142.59 70.66 o 1 5 1 903.42 1061.48 31.94 o 2 5 1 1002.44 1505.93 38.65 o 3 5 1 3322.60 3395.38 61.76 o 4 5 1 613.68 718.93 26.70 o 5 5 1 390.99 372.74 23.77 o 6 5 1 4.73 6.47 18.85 o 7 5 1 352.69 316.64 33.04 o 8 5 1 38.97 71.46 28.19 o 9 5 1 1.81 -4.12 28.88 o 10 5 1 669.85 666.24 52.49 o 11 5 1 12.21 1.50 37.64 o 12 5 1 254.43 221.12 50.00 o 13 5 1 166.98 88.18 56.53 o 14 5 1 0.10 9.77 67.27 o 15 5 1 24.79 3.35 77.97 o 16 5 1 77.72 76.52 90.84 o -15 6 1 248.74 337.16 97.73 o -14 6 1 0.99 -2.42 70.16 o -13 6 1 69.55 50.46 57.49 o -12 6 1 13.03 -9.73 41.70 o -11 6 1 60.84 33.84 34.80 o -10 6 1 290.13 300.82 39.23 o -9 6 1 445.02 526.86 41.39 o -8 6 1 196.06 259.16 32.59 o -7 6 1 341.38 337.63 32.33 o -6 6 1 908.22 920.85 41.40 o -5 6 1 286.16 288.35 24.15 o -4 6 1 67.31 91.20 18.06 o -3 6 1 24.48 35.58 15.19 o -2 6 1 23.92 28.65 16.40 o -1 6 1 20.15 14.01 14.63 o 1 6 1 5663.37 5951.42 73.95 o 2 6 1 1208.89 1499.07 46.16 o 3 6 1 431.67 387.62 21.08 o 4 6 1 78.64 34.32 15.78 o 5 6 1 1691.99 1782.22 42.40 o 6 6 1 649.87 659.72 36.42 o 7 6 1 198.05 369.12 32.74 o 8 6 1 2.70 12.09 24.42 o 9 6 1 29.73 90.16 31.88 o 10 6 1 550.61 536.33 59.83 o 11 6 1 37.01 7.63 43.47 o 12 6 1 0.37 -8.81 48.02 o 13 6 1 61.34 9.30 64.67 o 14 6 1 1.76 1.86 69.96 o 15 6 1 92.30 56.95 86.21 o -15 7 1 0.59 5.60 83.56 o -14 7 1 53.10 41.47 67.40 o -13 7 1 128.06 151.82 65.20 o -12 7 1 55.66 59.35 47.43 o -11 7 1 249.65 252.88 49.71 o -10 7 1 549.06 540.39 54.12 o -9 7 1 40.40 43.37 36.80 o -8 7 1 327.38 418.86 46.01 o -7 7 1 100.17 84.15 33.00 o -6 7 1 6.33 9.76 27.11 o -5 7 1 42.37 26.35 19.67 o -4 7 1 67.60 60.73 19.40 o -3 7 1 405.44 396.22 30.50 o -2 7 1 414.05 500.72 31.21 o -1 7 1 468.25 574.88 25.50 o 0 7 1 1721.25 1907.46 47.64 o 1 7 1 21.37 47.60 19.69 o 2 7 1 330.85 433.49 33.87 o 3 7 1 1229.80 1445.60 47.22 o 4 7 1 671.87 880.94 41.23 o 5 7 1 119.75 77.36 24.77 o 6 7 1 25.09 10.71 24.01 o 7 7 1 8.75 23.83 30.87 o 8 7 1 370.40 373.24 44.26 o 9 7 1 158.42 154.64 39.31 o 10 7 1 106.70 91.07 40.74 o 11 7 1 1.46 11.95 42.35 o 12 7 1 1.73 0.76 44.54 o 13 7 1 9.19 -1.78 48.36 o 14 7 1 1.21 -8.98 61.13 o 15 7 1 44.50 26.81 85.57 o -14 8 1 1.92 0.43 67.80 o -13 8 1 7.11 15.02 65.52 o -12 8 1 97.57 86.71 53.29 o -11 8 1 36.36 54.55 47.04 o -10 8 1 86.64 85.01 45.90 o -9 8 1 10.80 0.21 36.85 o -8 8 1 378.27 393.05 48.26 o -7 8 1 0.20 -0.60 32.62 o -6 8 1 2.04 7.45 27.07 o -5 8 1 78.30 51.88 26.91 o -4 8 1 1.30 -2.09 24.10 o -3 8 1 1.25 8.62 27.60 o -2 8 1 200.08 185.34 33.49 o -1 8 1 28.42 15.53 25.87 o 0 8 1 62.58 58.77 28.41 o 1 8 1 0.78 16.47 26.12 o 2 8 1 0.28 7.28 22.06 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