#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/38/2203890.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_2203890_Fobs loop_ _publ_author_name 'Lu, Li-Ping' 'Qin, Shi-Dong' 'Yang, Pin' 'Zhu, Miao-Li' _publ_section_title ; Di-\m-hydroxo-bis[aqua(1,10-phenanthroline-\k^2^N,N')copper(II)] dinitrate hexahydrate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m950 _journal_page_last m952 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 81.145 _cell_angle_beta 88.341 _cell_angle_gamma 75.731 _cell_length_a 8.0780 _cell_length_b 9.6040 _cell_length_c 10.4800 _exptl_crystal_F_000 406.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file dn6140Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in space group P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 153.73 _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, -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 1 0 0 2538.97 2699.82 131.54 o 2 0 0 1242.77 1183.20 41.45 o 3 0 0 1214.43 1240.93 35.58 o 4 0 0 282.50 308.53 22.07 o 5 0 0 1594.64 1479.50 50.57 o 6 0 0 1733.94 1736.28 62.00 o 7 0 0 672.96 580.29 38.71 o 8 0 0 164.50 162.97 24.33 o 9 0 0 0.88 19.72 8.43 o -9 1 0 9.20 42.19 13.04 o -8 1 0 83.09 90.50 19.68 o -7 1 0 11.70 12.43 9.08 o -6 1 0 868.43 775.47 40.71 o -5 1 0 3036.56 2920.16 71.99 o -4 1 0 574.19 507.74 19.24 o -3 1 0 2337.71 2377.04 102.11 o -2 1 0 201.26 190.60 8.85 o -1 1 0 1.99 1.68 1.56 o 0 1 0 3.46 5.56 1.69 o 2 1 0 3018.44 3423.86 47.53 o 3 1 0 1271.51 987.97 30.63 o 4 1 0 916.54 976.28 36.80 o 5 1 0 123.26 117.75 17.07 o 6 1 0 1091.12 1087.82 49.66 o 7 1 0 38.87 43.57 15.16 o 8 1 0 868.82 869.75 51.44 o 9 1 0 192.61 179.31 28.46 o -8 2 0 241.61 248.65 28.33 o -7 2 0 586.85 528.37 37.28 o -6 2 0 42.42 39.11 9.34 o -5 2 0 369.22 351.17 18.90 o -4 2 0 1813.70 1852.63 37.43 o -3 2 0 3599.48 3852.70 92.22 o -2 2 0 3044.04 2888.85 50.85 o -1 2 0 3223.99 3844.36 60.38 o 0 2 0 206.91 286.93 11.03 o 1 2 0 585.92 529.20 15.08 o 2 2 0 52.83 53.62 6.61 o 3 2 0 5633.98 5925.73 78.51 o 4 2 0 859.26 810.05 34.02 o 5 2 0 1125.65 1010.47 41.36 o 6 2 0 268.08 242.96 26.33 o 7 2 0 134.01 140.30 22.38 o 8 2 0 6.90 2.52 8.99 o 9 2 0 195.76 188.83 29.85 o -8 3 0 361.05 361.75 34.58 o -7 3 0 304.98 329.18 22.59 o -6 3 0 554.36 512.93 31.78 o -5 3 0 65.73 65.41 12.56 o -4 3 0 133.58 124.37 11.49 o -3 3 0 30.50 24.81 5.88 o -2 3 0 8835.09 10057.87 76.04 o -1 3 0 6936.56 7072.41 49.78 o 0 3 0 219.54 239.18 13.17 o 1 3 0 1440.31 1480.46 30.50 o 2 3 0 1046.61 1286.33 32.80 o 3 3 0 1018.64 1085.73 33.84 o 4 3 0 587.19 543.54 28.33 o 5 3 0 1009.64 1026.42 44.28 o 6 3 0 171.50 140.99 19.98 o 7 3 0 44.43 39.54 16.64 o 8 3 0 3.16 5.78 9.21 o 9 3 0 118.08 141.47 27.54 o -7 4 0 402.11 375.43 24.59 o -6 4 0 125.14 151.04 16.63 o -5 4 0 937.66 858.96 31.90 o -4 4 0 689.41 645.13 36.50 o -3 4 0 6.47 9.86 4.79 o -2 4 0 751.01 887.18 20.25 o -1 4 0 163.47 121.84 6.50 o 0 4 0 1525.48 1626.55 26.08 o 1 4 0 158.36 132.74 11.34 o 2 4 0 1266.22 1416.33 38.50 o 3 4 0 263.44 246.05 17.51 o 4 4 0 823.02 853.46 35.88 o 5 4 0 203.22 195.08 20.99 o 6 4 0 58.90 72.34 17.25 o 7 4 0 1049.11 959.17 49.96 o 8 4 0 245.71 291.49 33.84 o 9 4 0 15.61 19.72 14.17 o -7 5 0 0.68 6.80 6.50 o -6 5 0 3.88 13.16 6.39 o -5 5 0 292.38 312.90 28.64 o -4 5 0 361.54 335.92 19.93 o -3 5 0 835.58 794.30 28.04 o -2 5 0 118.95 108.60 11.07 o -1 5 0 1.15 3.10 2.44 o 0 5 0 50.81 51.86 5.65 o 1 5 0 1200.34 1263.91 36.01 o 3 5 0 406.68 400.64 24.24 o 4 5 0 1953.25 2024.04 56.22 o 5 5 0 52.94 46.45 13.34 o 6 5 0 32.21 33.11 13.69 o 7 5 0 93.22 93.98 20.82 o 8 5 0 487.77 419.01 37.76 o 9 5 0 69.89 104.67 25.72 o -6 6 0 1.69 12.59 6.07 o -5 6 0 77.28 80.68 13.54 o -4 6 0 10.02 21.77 7.91 o -3 6 0 265.71 271.64 18.16 o -2 6 0 844.66 847.17 31.44 o -1 6 0 418.09 341.08 22.66 o 0 6 0 1900.38 2037.01 30.86 o 1 6 0 20.54 20.51 7.47 o 2 6 0 4.07 0.00 4.61 o 3 6 0 1022.47 997.19 40.88 o 4 6 0 566.34 602.88 33.89 o 5 6 0 721.69 710.77 39.10 o 6 6 0 1109.56 1190.22 55.27 o 7 6 0 180.77 184.52 27.72 o 8 6 0 23.16 35.32 15.21 o 9 6 0 70.22 77.25 22.25 o -5 7 0 337.34 370.92 24.57 o -4 7 0 25.72 27.17 8.20 o -3 7 0 144.53 171.37 16.10 o -2 7 0 1045.67 1066.84 35.15 o -1 7 0 367.79 388.35 24.92 o 0 7 0 702.44 691.41 25.75 o 1 7 0 976.57 1048.54 28.72 o 2 7 0 82.44 66.00 12.65 o 3 7 0 63.83 90.24 16.64 o 4 7 0 98.84 107.14 16.68 o 5 7 0 728.34 796.14 42.40 o 6 7 0 286.20 308.96 28.85 o 7 7 0 122.21 163.23 26.02 o 8 7 0 169.83 165.32 28.42 o -4 8 0 734.10 727.76 50.92 o -3 8 0 672.20 593.89 44.97 o -2 8 0 123.33 117.10 23.46 o -1 8 0 53.64 58.13 17.38 o 0 8 0 493.73 420.41 35.84 o 1 8 0 297.97 318.87 25.24 o 2 8 0 3411.66 3415.78 75.40 o 3 8 0 2726.11 2830.56 77.21 o 4 8 0 129.19 163.23 22.73 o 5 8 0 111.36 92.12 17.29 o 6 8 0 266.66 310.57 30.29 o 7 8 0 175.56 231.54 32.24 o 8 8 0 234.46 325.73 35.19 o -3 9 0 491.19 414.80 40.06 o -2 9 0 462.58 468.68 40.88 o -1 9 0 52.20 44.41 16.25 o 0 9 0 65.66 72.86 19.94 o 1 9 0 494.02 452.03 38.50 o 2 9 0 16.62 22.73 12.39 o 3 9 0 492.68 444.61 36.85 o 4 9 0 770.96 802.75 53.10 o 5 9 0 435.41 406.72 38.93 o 7 9 0 58.41 59.22 20.90 o -2 10 0 197.38 163.14 28.25 o -1 10 0 443.56 449.51 40.54 o 0 10 0 415.05 329.12 33.89 o 1 10 0 122.82 106.75 23.20 o 3 10 0 300.70 260.56 29.68 o 4 10 0 2.87 19.76 11.81 o 5 10 0 27.09 16.42 13.43 o 6 10 0 100.36 95.41 25.63 o 1 11 0 819.27 855.41 57.83 o 2 11 0 6.77 10.29 10.77 o 4 11 0 12.29 9.64 10.95 o -2 -11 1 78.71 77.38 21.94 o -1 -11 1 218.28 240.05 35.93 o -6 -10 1 174.95 141.08 29.72 o -5 -10 1 155.15 192.87 32.02 o -4 -10 1 6.19 10.90 10.95 o -3 -10 1 404.61 455.56 38.63 o -1 -10 1 18.43 14.64 11.60 o 0 -10 1 75.66 97.80 23.12 o 1 -10 1 479.46 440.74 41.93 o -7 -9 1 248.34 247.35 37.85 o -6 -9 1 0.12 2.78 10.77 o -5 -9 1 754.90 709.60 51.74 o -4 -9 1 2163.84 2219.94 84.25 o -3 -9 1 163.78 180.18 27.28 o -2 -9 1 678.65 645.12 40.67 o -1 -9 1 454.09 354.01 35.06 o 0 -9 1 1.91 4.18 11.55 o 1 -9 1 237.71 150.98 27.15 o 2 -9 1 253.23 180.09 29.33 o 3 -9 1 318.88 318.26 35.67 o -8 -8 1 66.73 74.29 21.34 o -7 -8 1 541.98 527.25 47.88 o -6 -8 1 200.20 163.32 29.29 o -5 -8 1 369.12 375.74 37.20 o -4 -8 1 95.26 109.10 22.73 o -3 -8 1 102.46 93.55 20.03 o -2 -8 1 384.72 428.93 33.76 o -1 -8 1 1176.14 1005.87 42.45 o 0 -8 1 164.63 178.96 27.28 o 1 -8 1 61.44 51.31 17.81 o 2 -8 1 91.00 76.17 20.38 o 3 -8 1 227.14 194.78 28.94 o 4 -8 1 378.75 331.29 35.32 o -8 -7 1 3.33 13.08 7.87 o -7 -7 1 507.40 524.31 38.58 o -6 -7 1 343.85 393.77 32.35 o -5 -7 1 107.39 104.38 14.34 o -4 -7 1 1047.89 1040.07 42.06 o -3 -7 1 18.91 25.69 7.68 o -2 -7 1 0.12 1.65 8.65 o -1 -7 1 603.62 551.19 31.93 o 0 -7 1 146.78 147.31 13.30 o 1 -7 1 496.65 409.80 33.37 o 2 -7 1 67.20 63.87 17.77 o 3 -7 1 843.16 746.92 48.27 o 4 -7 1 0.81 3.69 8.21 o 5 -7 1 129.82 103.62 23.29 o -9 -6 1 126.32 171.45 21.21 o -8 -6 1 148.53 156.02 19.64 o -7 -6 1 0.22 1.65 6.59 o -6 -6 1 744.52 732.98 40.88 o -5 -6 1 7.89 18.33 10.16 o -4 -6 1 413.61 401.50 26.50 o -3 -6 1 743.85 802.04 26.81 o -2 -6 1 1622.74 1751.36 59.74 o -1 -6 1 179.55 186.85 11.72 o 0 -6 1 90.71 107.61 8.47 o 1 -6 1 7.36 6.53 4.66 o 2 -6 1 793.58 711.14 26.82 o 3 -6 1 27.24 38.05 13.21 o 4 -6 1 32.19 53.42 10.75 o 5 -6 1 7.51 8.60 5.31 o 6 -6 1 1.47 6.28 6.04 o -9 -5 1 161.38 154.78 19.69 o -8 -5 1 218.60 279.95 23.25 o -7 -5 1 481.09 396.33 33.11 o -6 -5 1 538.08 562.39 37.02 o -5 -5 1 147.59 151.46 20.51 o -4 -5 1 3.23 6.69 7.39 o -3 -5 1 122.17 112.14 12.91 o -2 -5 1 450.03 458.70 28.83 o -1 -5 1 15.57 7.71 3.68 o 0 -5 1 2.38 5.04 3.21 o 1 -5 1 391.93 374.59 12.30 o 2 -5 1 524.82 485.42 19.94 o 3 -5 1 306.46 325.01 17.97 o 4 -5 1 584.07 580.31 26.15 o 5 -5 1 93.79 119.61 14.85 o 6 -5 1 271.01 266.18 20.38 o 7 -5 1 0.30 13.12 7.67 o -9 -4 1 46.84 55.38 13.46 o -8 -4 1 245.39 232.38 20.85 o -7 -4 1 17.46 33.45 15.69 o -6 -4 1 278.00 231.45 22.64 o -5 -4 1 797.90 823.65 39.58 o -4 -4 1 30.91 32.93 9.64 o -3 -4 1 375.54 369.40 20.03 o -2 -4 1 7.55 3.06 2.95 o -1 -4 1 1099.21 1182.54 43.25 o 0 -4 1 1248.85 1230.59 21.68 o 1 -4 1 1916.29 1909.32 24.29 o 2 -4 1 13.44 39.45 4.50 o 3 -4 1 13.39 13.19 5.52 o 4 -4 1 73.00 70.92 10.40 o 5 -4 1 132.36 151.98 15.58 o 6 -4 1 494.76 480.19 25.92 o 7 -4 1 112.20 136.42 17.02 o -9 -3 1 81.78 73.25 21.25 o -8 -3 1 253.83 237.61 19.99 o -7 -3 1 83.94 65.52 17.51 o -6 -3 1 82.35 94.02 18.59 o -5 -3 1 487.13 384.26 25.20 o -4 -3 1 2433.01 2655.21 60.48 o -3 -3 1 315.90 274.89 16.51 o -2 -3 1 1.94 6.43 3.60 o -1 -3 1 110.99 84.85 8.75 o 0 -3 1 441.99 384.79 10.95 o 1 -3 1 4380.13 4630.85 82.78 o 2 -3 1 2060.53 2324.56 29.02 o 3 -3 1 1909.74 1957.12 28.50 o 4 -3 1 0.33 0.00 4.01 o 5 -3 1 107.42 104.99 12.87 o 6 -3 1 387.52 400.02 28.44 o 7 -3 1 1438.00 1427.48 46.28 o 8 -3 1 530.10 625.83 45.93 o -9 -2 1 341.28 353.88 35.67 o -8 -2 1 30.56 44.54 16.08 o -7 -2 1 303.51 352.10 31.80 o -6 -2 1 0.95 6.78 8.73 o -5 -2 1 1.93 0.00 6.26 o -4 -2 1 65.67 59.00 11.03 o -3 -2 1 1373.57 1270.00 34.76 o -2 -2 1 56.18 99.10 8.69 o -1 -2 1 4.57 2.48 2.13 o 0 -2 1 413.48 359.61 8.50 o 1 -2 1 1607.10 1453.65 16.37 o 2 -2 1 283.95 291.97 10.44 o 3 -2 1 2620.14 2555.86 25.84 o 4 -2 1 1075.48 969.77 27.83 o 5 -2 1 302.97 285.54 17.23 o 6 -2 1 26.48 28.93 8.43 o 7 -2 1 24.56 23.03 12.21 o 8 -2 1 4.36 17.03 10.42 o -9 -1 1 170.77 140.07 24.85 o -8 -1 1 453.43 375.39 33.80 o -7 -1 1 959.93 879.96 46.93 o -6 -1 1 151.86 139.46 20.43 o -5 -1 1 110.12 95.63 16.21 o -4 -1 1 227.29 252.17 19.07 o -3 -1 1 6207.27 6966.19 83.98 o -2 -1 1 23631.75 24537.03 96.57 o -1 -1 1 5579.08 6281.94 110.71 o 0 -1 1 297.01 318.13 10.77 o 1 -1 1 2099.30 2077.78 21.03 o 2 -1 1 237.37 245.78 9.51 o 3 -1 1 606.47 564.25 18.18 o 4 -1 1 3107.93 3160.31 47.93 o 5 -1 1 781.30 739.72 29.79 o 6 -1 1 976.44 966.64 46.84 o 7 -1 1 5.36 0.91 7.86 o 8 -1 1 141.45 145.25 23.51 o -9 0 1 1.06 7.82 8.47 o -8 0 1 218.68 202.86 25.33 o -7 0 1 25.93 28.94 12.86 o -6 0 1 1159.06 1143.78 48.97 o -5 0 1 343.81 326.34 24.98 o -4 0 1 1073.68 912.28 36.07 o -3 0 1 877.88 767.91 29.03 o -2 0 1 2848.29 2815.10 30.57 o -1 0 1 4586.71 4932.43 31.09 o 0 0 1 5809.30 5923.65 47.88 o 1 0 1 5578.62 5999.84 35.13 o 2 0 1 131.41 139.01 5.64 o 3 0 1 1985.30 2273.16 33.99 o 4 0 1 27.22 17.11 5.25 o 5 0 1 1024.20 1022.99 43.14 o 6 0 1 1905.53 1919.03 66.78 o 7 0 1 178.36 168.32 24.16 o 8 0 1 357.87 373.05 34.19 o 9 0 1 57.90 59.17 16.16 o -9 1 1 213.76 253.61 29.11 o -8 1 1 34.10 45.45 14.34 o -7 1 1 0.51 0.00 5.91 o -6 1 1 104.85 117.62 18.98 o -5 1 1 765.77 693.00 35.23 o -4 1 1 4174.67 3988.24 98.67 o -3 1 1 4.70 11.74 3.60 o -2 1 1 8.13 9.62 1.96 o -1 1 1 1232.54 1309.06 49.60 o 0 1 1 45.54 72.68 12.34 o 1 1 1 613.03 591.60 28.05 o 2 1 1 2412.39 2262.66 40.23 o 3 1 1 20.58 25.55 7.30 o 4 1 1 102.34 62.39 11.42 o 5 1 1 42.46 42.84 12.17 o 6 1 1 52.46 45.97 14.17 o 7 1 1 864.17 783.68 46.62 o 8 1 1 96.75 79.86 19.55 o 9 1 1 118.50 136.17 24.85 o -8 2 1 141.49 172.54 26.59 o -7 2 1 128.45 132.39 22.20 o -6 2 1 63.15 46.84 14.17 o -5 2 1 105.25 106.66 11.83 o -4 2 1 3878.82 4107.67 56.73 o -3 2 1 1357.74 1255.97 30.03 o -2 2 1 136.41 144.18 8.71 o -1 2 1 2513.28 2484.37 48.01 o 0 2 1 419.76 458.64 32.19 o 1 2 1 483.83 603.88 18.85 o 2 2 1 8785.45 9519.73 90.28 o 3 2 1 43.82 91.32 11.90 o 4 2 1 2046.47 2151.34 57.57 o 5 2 1 332.66 275.15 23.77 o 6 2 1 223.50 191.48 22.42 o 7 2 1 31.56 25.55 15.34 o 8 2 1 57.63 46.06 17.68 o 9 2 1 106.17 106.40 24.72 o -8 3 1 5.11 28.68 11.73 o -7 3 1 293.30 258.43 27.24 o -6 3 1 252.12 249.86 18.03 o -5 3 1 124.65 127.52 13.77 o -4 3 1 266.33 252.87 15.32 o -3 3 1 20.90 21.05 5.67 o -2 3 1 84.06 59.25 7.03 o -1 3 1 1846.31 2017.48 30.34 o 0 3 1 439.42 370.20 13.30 o 1 3 1 529.52 697.78 23.81 o 2 3 1 354.60 441.04 21.55 o 3 3 1 180.47 227.92 17.12 o 4 3 1 1156.20 1154.55 41.49 o 5 3 1 1621.98 1654.47 56.92 o 6 3 1 402.74 365.88 30.46 o 7 3 1 244.33 243.05 27.02 o 8 3 1 17.17 29.46 15.69 o 9 3 1 18.54 20.08 15.21 o -7 4 1 2.23 10.36 6.28 o -6 4 1 524.98 440.59 24.50 o -5 4 1 333.90 364.82 21.01 o -4 4 1 39.43 55.79 9.72 o -3 4 1 483.68 474.97 20.22 o -2 4 1 13.39 15.42 5.10 o -1 4 1 1494.47 1541.00 30.32 o 0 4 1 153.40 130.97 8.82 o 1 4 1 1354.33 1581.47 39.58 o 2 4 1 161.98 171.40 13.91 o 3 4 1 541.23 595.19 29.03 o 4 4 1 1.79 2.60 5.87 o 5 4 1 1662.63 1514.99 54.36 o 6 4 1 270.31 255.09 26.20 o 7 4 1 274.36 277.77 29.37 o 8 4 1 443.17 356.93 34.93 o 9 4 1 222.39 186.00 32.98 o -7 5 1 0.83 12.65 7.41 o -6 5 1 3.90 7.52 5.33 o -5 5 1 35.72 41.92 9.94 o -4 5 1 240.10 199.42 15.52 o -3 5 1 262.54 260.99 16.58 o -2 5 1 1407.96 1284.33 32.63 o -1 5 1 4.28 6.04 2.75 o 0 5 1 626.90 634.75 20.84 o 1 5 1 409.20 409.76 23.33 o 2 5 1 518.53 582.99 27.32 o 3 5 1 3010.18 3422.98 74.12 o 4 5 1 3244.90 3653.60 80.47 o 5 5 1 333.64 315.04 26.41 o 6 5 1 92.48 89.41 18.64 o 7 5 1 134.07 95.28 20.99 o 8 5 1 166.04 189.09 27.72 o 9 5 1 673.48 613.06 50.05 o -6 6 1 10.06 19.49 7.67 o -5 6 1 44.40 33.03 9.41 o -4 6 1 8.45 15.51 7.33 o -3 6 1 593.24 513.01 24.12 o -2 6 1 583.00 546.36 23.15 o -1 6 1 1151.74 1053.20 46.71 o 0 6 1 206.51 210.83 13.86 o 1 6 1 283.25 320.08 22.73 o 2 6 1 173.96 201.73 18.64 o 3 6 1 1282.45 1467.03 51.40 o 4 6 1 850.76 847.07 41.14 o 5 6 1 280.36 265.08 24.29 o 6 6 1 844.51 811.13 46.53 o 7 6 1 70.98 112.88 24.50 o 8 6 1 1.35 0.00 9.56 o 9 6 1 306.35 315.73 35.02 o -5 7 1 523.99 505.28 28.29 o -4 7 1 364.48 366.14 23.37 o -3 7 1 64.08 65.50 11.65 o -2 7 1 31.40 30.89 8.88 o -1 7 1 796.02 748.09 40.58 o 0 7 1 2653.93 2578.34 139.55 o 1 7 1 1722.89 1962.99 59.13 o 2 7 1 444.55 513.47 30.68 o 3 7 1 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