#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:27:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181049 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/29/2212983.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_2212983_Fobs loop_ _publ_author_name 'Shi, Ta-Qing' 'Liu, Dong-Sheng' 'Zhou, Guang-Pei' 'Liu, Su-Fang' _publ_section_title ; Chloridobis(1,10-phenanthroline-\k^2^N,N')copper(II) iodide monohydrate ; _journal_coeditor_code RZ2119 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m950 _journal_page_last m952 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 65.784 _cell_angle_beta 68.060 _cell_angle_gamma 70.996 _cell_length_a 9.7757 _cell_length_b 11.5713 _cell_length_c 11.9564 _exptl_crystal_F_000 594.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file rz2119Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Pf1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 236.58 _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 2 0 0 47.54 49.29 6.61 o 3 0 0 89.43 66.98 15.13 o 4 0 0 879.57 891.98 44.23 o 5 0 0 3118.49 2926.20 98.75 o 6 0 0 1650.00 1550.70 79.27 o 7 0 0 433.42 420.16 20.67 o 8 0 0 40.57 96.02 27.51 o 9 0 0 254.79 336.79 32.63 o 10 0 0 115.06 110.59 34.01 o 11 0 0 171.70 58.39 47.89 o -11 1 0 90.29 92.74 24.95 o -10 1 0 14.32 5.52 10.77 o -9 1 0 97.73 100.79 24.77 o -8 1 0 564.31 553.99 22.70 o -7 1 0 3.24 -3.28 9.88 o -6 1 0 727.92 733.55 34.96 o -5 1 0 25.06 20.21 8.31 o -4 1 0 48.26 91.26 8.24 o -3 1 0 3000.61 2667.50 65.42 o -2 1 0 44706.87 47951.67 1570.08 o 2 1 0 1811.44 1915.94 33.67 o 3 1 0 10757.86 10576.28 219.01 o 4 1 0 1572.44 1496.82 33.18 o 5 1 0 13.13 26.87 8.12 o 6 1 0 167.58 156.14 15.69 o 7 1 0 57.62 76.01 19.40 o 8 1 0 861.39 826.85 58.56 o 9 1 0 574.74 542.83 28.89 o 10 1 0 15.42 22.53 12.89 o 11 1 0 47.40 61.19 39.61 o -11 2 0 51.18 48.43 22.90 o -10 2 0 30.06 21.74 18.12 o -9 2 0 217.79 307.37 48.84 o -8 2 0 141.10 139.68 21.08 o -7 2 0 129.09 148.88 13.10 o -6 2 0 974.49 971.46 26.22 o -5 2 0 4169.42 4137.41 97.97 o -4 2 0 112.19 135.73 13.84 o -3 2 0 1068.60 1048.44 48.84 o -2 2 0 3553.33 3980.36 104.27 o -1 2 0 50.40 117.44 16.39 o 0 2 0 22704.68 24261.48 632.39 o 1 2 0 4776.36 4756.01 90.67 o 2 2 0 11088.17 11868.65 262.13 o 3 2 0 16.78 50.18 9.18 o 4 2 0 1183.91 1122.41 38.50 o 5 2 0 6601.82 6542.76 217.47 o 6 2 0 2120.41 2077.85 56.48 o 7 2 0 1422.21 1427.85 47.44 o 8 2 0 0.56 -7.18 10.38 o 9 2 0 478.31 537.64 23.93 o 10 2 0 0.63 6.27 10.56 o 11 2 0 166.09 176.99 28.25 o -10 3 0 1.84 -0.99 25.94 o -9 3 0 122.36 128.56 24.05 o -8 3 0 399.84 435.19 31.96 o -7 3 0 289.12 289.91 24.54 o -6 3 0 297.84 335.20 23.55 o -5 3 0 15.00 14.74 10.95 o -4 3 0 392.10 394.01 33.60 o -3 3 0 8059.62 8410.40 240.74 o -2 3 0 8761.43 8982.72 169.21 o -1 3 0 25.45 23.97 13.26 o 0 3 0 107.82 164.30 19.27 o 1 3 0 172.00 169.37 14.86 o 2 3 0 768.81 772.86 21.96 o 3 3 0 11978.92 11575.89 249.33 o 4 3 0 1678.61 1668.75 46.11 o 5 3 0 2125.76 2081.12 40.94 o 6 3 0 354.98 307.57 32.16 o 7 3 0 5.11 9.23 7.89 o 8 3 0 391.01 366.50 31.83 o 9 3 0 505.55 534.31 23.79 o 10 3 0 3.03 2.35 9.86 o 11 3 0 92.95 108.88 25.53 o -10 4 0 29.59 26.60 20.10 o -9 4 0 13.91 20.43 17.38 o -8 4 0 72.64 98.26 21.17 o -7 4 0 22.92 35.00 15.98 o -6 4 0 374.93 431.40 28.17 o -5 4 0 2751.42 3003.00 89.44 o -4 4 0 19.68 26.60 19.11 o -3 4 0 10.57 6.92 2.97 o -2 4 0 1.86 4.78 10.29 o -1 4 0 7.36 3.97 1.45 o 0 4 0 14289.13 14797.47 343.96 o 1 4 0 2470.04 2415.37 49.38 o 2 4 0 1457.86 1446.89 40.77 o 3 4 0 1125.77 1178.38 30.64 o 4 4 0 1196.46 1051.69 24.65 o 5 4 0 5359.79 5439.43 218.66 o 6 4 0 521.36 451.99 17.37 o 7 4 0 663.03 642.81 35.47 o 8 4 0 2.28 9.78 9.05 o 9 4 0 708.55 675.61 27.11 o 10 4 0 4.55 4.57 10.23 o 11 4 0 117.07 95.21 24.87 o -9 5 0 81.00 83.43 40.60 o -8 5 0 201.93 267.01 49.09 o -7 5 0 99.19 107.81 36.81 o -6 5 0 115.93 73.71 31.63 o -5 5 0 27.74 33.23 3.30 o -4 5 0 155.23 153.12 13.61 o -3 5 0 2596.72 2559.16 79.39 o -2 5 0 5823.52 5626.15 195.19 o -1 5 0 9.67 8.54 4.94 o 0 5 0 2.26 11.55 13.92 o 1 5 0 1262.86 1329.16 29.94 o 2 5 0 423.53 471.17 27.92 o 3 5 0 13432.39 13495.04 404.96 o 4 5 0 888.46 816.00 34.38 o 5 5 0 565.64 526.38 24.91 o 6 5 0 666.12 677.43 37.51 o 7 5 0 467.75 430.09 45.46 o 8 5 0 806.19 800.55 58.10 o 9 5 0 632.75 630.64 26.82 o 10 5 0 10.62 12.44 11.65 o 11 5 0 25.59 26.68 13.85 o -9 6 0 57.65 65.32 18.54 o -8 6 0 12.66 25.11 14.60 o -7 6 0 49.72 51.51 15.07 o -6 6 0 488.50 564.42 70.42 o -5 6 0 1737.90 1838.74 80.88 o -4 6 0 153.62 169.29 20.05 o -3 6 0 192.70 153.52 21.25 o -2 6 0 2.81 8.15 21.00 o -1 6 0 199.28 249.73 37.39 o 0 6 0 7277.40 7300.01 173.86 o 1 6 0 3624.54 3689.21 104.72 o 2 6 0 507.65 464.77 31.17 o 3 6 0 4.14 6.87 7.35 o 4 6 0 1759.43 1761.85 45.91 o 5 6 0 790.30 795.11 38.09 o 6 6 0 1958.13 1955.31 94.47 o 7 6 0 847.67 799.02 46.08 o 8 6 0 34.66 31.61 11.50 o 9 6 0 611.27 598.17 31.88 o 10 6 0 24.61 21.14 12.41 o 11 6 0 2.52 -5.58 11.68 o -8 7 0 256.93 318.93 50.57 o -7 7 0 124.99 167.03 33.44 o -6 7 0 234.43 271.85 27.47 o -5 7 0 0.36 -4.65 12.56 o -4 7 0 215.54 250.92 51.72 o -3 7 0 101.77 108.80 20.84 o -2 7 0 3264.46 3066.83 98.42 o -1 7 0 79.07 72.79 9.67 o 0 7 0 15.05 26.27 11.84 o 1 7 0 65.02 67.48 15.85 o 2 7 0 16.42 21.30 9.11 o 3 7 0 4203.16 4083.54 90.51 o 4 7 0 1112.90 1170.79 37.49 o 5 7 0 197.58 205.84 19.02 o 6 7 0 130.32 139.75 18.45 o 7 7 0 1077.17 937.21 49.29 o 8 7 0 304.52 339.86 21.28 o 9 7 0 352.45 327.41 30.39 o 10 7 0 0.06 -4.51 13.10 o 11 7 0 0.02 10.34 12.79 o -7 8 0 0.13 3.55 15.86 o -6 8 0 50.69 74.60 20.84 o -5 8 0 681.35 771.05 87.10 o -4 8 0 220.84 276.24 25.94 o -3 8 0 262.03 245.93 28.41 o -2 8 0 1.89 3.87 13.84 o -1 8 0 252.08 254.68 43.57 o 0 8 0 1435.25 1388.74 48.24 o 1 8 0 3645.15 3773.25 162.45 o 2 8 0 1078.46 1115.00 82.77 o 3 8 0 31.67 50.95 19.27 o 4 8 0 783.78 793.90 40.23 o 5 8 0 68.52 77.70 15.70 o 6 8 0 1105.26 1133.56 36.67 o 7 8 0 877.85 835.25 31.33 o 8 8 0 0.66 12.08 11.21 o 9 8 0 648.08 582.84 28.74 o 10 8 0 17.67 21.34 23.55 o -7 9 0 177.51 213.17 25.04 o -6 9 0 3.74 0.24 10.86 o -5 9 0 15.26 15.40 16.05 o -4 9 0 4.46 7.94 11.93 o -3 9 0 13.13 20.59 17.71 o -2 9 0 329.02 314.61 30.64 o -1 9 0 234.19 209.19 25.94 o 0 9 0 39.20 29.02 9.08 o 1 9 0 16.07 4.91 18.20 o 2 9 0 242.55 251.02 19.25 o 3 9 0 943.08 927.16 82.03 o 4 9 0 353.67 338.32 21.26 o 5 9 0 130.75 118.73 27.15 o 6 9 0 48.32 58.40 16.44 o 7 9 0 1074.80 1020.31 36.61 o 8 9 0 3.18 14.53 15.35 o 9 9 0 78.27 73.86 16.17 o 10 9 0 19.90 19.14 17.07 o -6 10 0 3.81 26.51 16.03 o -5 10 0 81.47 179.92 53.45 o -4 10 0 52.28 33.99 25.57 o -3 10 0 74.50 84.67 41.51 o -2 10 0 99.73 103.94 42.58 o -1 10 0 401.05 375.72 33.27 o 0 10 0 488.56 462.02 31.51 o 1 10 0 833.08 915.69 62.39 o 2 10 0 53.14 74.87 15.26 o 3 10 0 59.02 57.01 14.20 o 4 10 0 828.35 821.66 45.22 o 5 10 0 23.95 31.79 15.90 o 6 10 0 508.61 537.57 42.91 o 7 10 0 257.00 273.32 22.20 o 8 10 0 3.47 2.67 11.06 o 9 10 0 75.99 67.11 16.69 o -4 11 0 8.09 3.20 27.26 o -3 11 0 157.27 196.18 31.13 o -2 11 0 316.98 359.42 36.57 o -1 11 0 71.88 117.61 25.28 o 0 11 0 1.34 9.47 5.11 o 1 11 0 97.02 102.31 52.72 o 2 11 0 215.46 212.58 22.01 o 3 11 0 427.85 460.19 31.92 o 4 11 0 294.24 340.29 40.99 o 5 11 0 3.20 0.64 12.57 o 6 11 0 0.53 -6.14 14.10 o 7 11 0 223.19 260.39 38.09 o 8 11 0 23.96 31.39 19.70 o -3 12 0 32.66 16.72 21.41 o -2 12 0 0.72 29.81 37.97 o -1 12 0 101.68 104.18 45.71 o 0 12 0 20.92 25.96 15.92 o 1 12 0 390.89 366.80 33.32 o 2 12 0 30.85 53.55 19.81 o 3 12 0 12.17 3.03 14.88 o 4 12 0 156.79 191.33 27.70 o 5 12 0 12.41 -1.91 19.27 o 6 12 0 256.31 307.07 51.35 o 7 12 0 69.13 63.17 18.37 o -1 13 0 31.02 36.65 24.05 o 0 13 0 10.34 -2.64 17.46 o 1 13 0 3.08 -7.13 19.71 o 2 13 0 138.39 150.46 30.53 o 3 13 0 145.05 139.54 29.80 o 4 13 0 328.21 390.89 50.24 o 5 13 0 2.70 13.46 15.27 o -4 -13 1 28.29 38.56 21.41 o -3 -13 1 175.83 220.14 27.55 o -2 -13 1 68.10 86.54 25.34 o -1 -13 1 7.99 -18.37 19.44 o 0 -13 1 13.23 -1.78 13.91 o -6 -12 1 272.40 297.25 54.85 o -5 -12 1 310.49 353.64 28.50 o -4 -12 1 16.13 20.48 15.25 o -3 -12 1 34.69 66.72 18.26 o -2 -12 1 65.70 44.97 10.60 o -1 -12 1 15.02 13.25 14.80 o 0 -12 1 100.59 97.16 20.91 o 1 -12 1 10.69 6.59 18.45 o 2 -12 1 2.26 3.46 18.12 o -8 -11 1 246.39 238.84 33.19 o -7 -11 1 52.81 67.54 18.37 o -6 -11 1 232.18 306.19 43.30 o -5 -11 1 2.19 -8.47 16.51 o -4 -11 1 41.97 66.32 16.87 o -3 -11 1 303.68 339.20 25.57 o -2 -11 1 380.40 417.23 27.32 o -1 -11 1 135.56 147.42 14.71 o 0 -11 1 5.83 14.83 6.70 o 1 -11 1 4.83 2.22 27.10 o 2 -11 1 11.83 13.01 18.53 o 3 -11 1 375.01 394.75 39.45 o 4 -11 1 19.50 23.06 21.66 o -8 -10 1 33.27 37.57 15.77 o -7 -10 1 43.08 49.40 27.38 o -6 -10 1 366.44 355.82 46.99 o -5 -10 1 764.26 774.13 54.73 o -4 -10 1 166.63 152.79 27.71 o -3 -10 1 11.88 6.81 13.25 o -2 -10 1 177.41 156.22 24.44 o -1 -10 1 8.38 11.50 6.02 o 0 -10 1 261.68 279.38 13.84 o 1 -10 1 441.57 372.76 26.64 o 2 -10 1 17.43 23.64 18.86 o 3 -10 1 55.26 52.79 22.48 o 4 -10 1 231.73 224.51 54.27 o 5 -10 1 4.83 22.91 18.39 o -9 -9 1 66.60 57.78 25.90 o -8 -9 1 572.36 575.34 30.12 o -7 -9 1 231.47 200.58 37.35 o -6 -9 1 246.46 227.61 24.77 o -5 -9 1 0.00 -10.14 12.99 o -4 -9 1 5.15 -12.60 19.61 o -3 -9 1 224.79 230.90 35.70 o -2 -9 1 880.69 875.55 40.68 o -1 -9 1 150.55 139.88 17.18 o 0 -9 1 78.20 62.47 11.95 o 1 -9 1 566.49 543.37 72.18 o 2 -9 1 97.23 75.19 37.06 o 3 -9 1 1045.98 1011.87 53.78 o 4 -9 1 88.09 110.11 25.28 o 5 -9 1 11.70 0.98 16.84 o 6 -9 1 56.66 64.74 31.91 o 7 -9 1 51.54 55.18 45.71 o -10 -8 1 69.50 50.94 28.72 o -9 -8 1 6.67 1.81 12.97 o -8 -8 1 72.01 90.39 16.31 o -7 -8 1 101.44 99.32 16.23 o -6 -8 1 265.51 274.24 24.36 o -5 -8 1 834.69 852.32 36.78 o -4 -8 1 319.42 342.23 24.64 o -3 -8 1 9.50 27.01 12.48 o -2 -8 1 684.59 700.61 32.92 o -1 -8 1 664.72 651.88 35.74 o 0 -8 1 908.05 977.43 35.52 o 1 -8 1 1017.46 986.90 64.15 o 2 -8 1 5.79 1.81 13.34 o 3 -8 1 249.94 281.42 28.99 o 4 -8 1 396.56 407.02 33.60 o 5 -8 1 34.40 22.69 23.39 o 6 -8 1 276.77 294.25 23.21 o 7 -8 1 2.14 3.63 15.10 o -10 -7 1 0.04 1.59 13.33 o -9 -7 1 11.06 11.20 12.31 o -8 -7 1 497.20 466.94 25.74 o -7 -7 1 340.57 363.62 25.71 o -6 -7 1 51.63 35.92 12.05 o -5 -7 1 63.26 71.84 13.07 o -4 -7 1 3.99 7.38 9.45 o -3 -7 1 1986.96 1974.67 68.15 o -2 -7 1 3930.39 3793.29 108.43 o -1 -7 1 86.27 93.01 13.02 o 0 -7 1 8.77 1.39 3.51 o 1 -7 1 517.64 471.75 10.94 o 2 -7 1 86.28 70.09 17.79 o 3 -7 1 2399.15 2298.33 81.78 o 4 -7 1 404.73 385.03 31.71 o 5 -7 1 16.27 8.29 12.69 o 6 -7 1 37.96 20.72 12.77 o 7 -7 1 129.56 182.50 20.21 o 8 -7 1 88.32 49.99 20.26 o -10 -6 1 134.62 159.94 45.42 o -9 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2551.01 164.80 o 5 -5 1 61.46 62.32 6.12 o 6 -5 1 12.39 10.53 3.68 o 7 -5 1 797.63 804.57 70.95 o 8 -5 1 25.51 13.33 5.67 o 9 -5 1 76.33 60.07 18.28 o -11 -4 1 165.30 139.35 45.46 o -9 -4 1 29.76 25.97 21.03 o -8 -4 1 377.85 389.12 80.71 o -7 -4 1 52.11 55.63 14.66 o -6 -4 1 168.10 139.63 12.60 o -5 -4 1 3146.87 3057.96 148.91 o -4 -4 1 5902.10 6075.65 123.06 o -3 -4 1 305.63 304.81 14.00 o -2 -4 1 863.93 879.11 35.76 o -1 -4 1 130.28 153.51 14.71 o 0 -4 1 1610.17 1546.09 65.72 o 1 -4 1 11447.49 11849.30 282.05 o 2 -4 1 251.06 243.87 18.86 o 3 -4 1 596.93 556.35 14.08 o 4 -4 1 268.23 235.74 9.22 o 5 -4 1 429.67 436.90 23.31 o 6 -4 1 1255.44 1392.12 73.46 o 7 -4 1 158.21 195.77 37.64 o 8 -4 1 40.58 49.58 30.31 o 9 -4 1 46.58 59.71 33.93 o 10 -4 1 55.86 35.58 34.43 o -11 -3 1 23.73 16.80 18.61 o -9 -3 1 2.26 7.82 15.15 o -8 -3 1 354.62 334.36 19.42 o -7 -3 1 1431.09 1407.82 37.01 o -6 -3 1 163.16 191.22 22.34 o -5 -3 1 665.69 706.03 23.47 o -4 -3 1 80.77 77.48 21.17 o -3 -3 1 2545.74 2538.71 71.61 o -2 -3 1 17906.46 18202.23 458.90 o -1 -3 1 5385.39 5525.01 158.13 o 0 -3 1 1578.76 1488.95 34.12 o 1 -3 1 708.17 647.40 14.34 o 2 -3 1 456.39 411.30 9.36 o 3 -3 1 5734.81 5707.36 171.72 o 4 -3 1 2143.58 2272.38 81.12 o 5 -3 1 380.58 404.39 22.15 o 6 -3 1 246.23 288.09 21.50 o 7 -3 1 441.62 536.57 30.06 o 8 -3 1 94.93 61.19 17.21 o 9 -3 1 141.14 134.25 22.32 o 10 -3 1 27.32 49.17 19.77 o -11 -2 1 41.13 16.06 18.70 o -9 -2 1 270.25 281.51 29.24 o -8 -2 1 64.23 87.46 28.29 o -7 -2 1 130.79 166.08 13.87 o -6 -2 1 444.99 422.05 17.13 o -5 -2 1 2997.54 2909.79 56.55 o -4 -2 1 5279.87 5179.21 106.09 o -3 -2 1 757.96 802.38 66.34 o -2 -2 1 18151.45 19832.01 489.16 o -1 -2 1 11906.40 12559.91 270.85 o 0 -2 1 69.57 121.49 10.69 o 1 -2 1 38086.75 40939.83 878.50 o 2 -2 1 77.25 63.21 7.25 o 3 -2 1 1026.04 995.56 30.72 o 4 -2 1 333.03 254.24 26.52 o 5 -2 1 491.24 476.70 22.24 o 6 -2 1 2409.04 2460.66 71.90 o 7 -2 1 215.14 230.03 20.26 o 8 -2 1 321.08 317.08 25.45 o 9 -2 1 102.62 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