#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/52/2205287.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_2205287_Fobs loop_ _publ_author_name 'Li, Dai-Xi' 'Xu, Duan-Jun' 'Xu, Yuan-Zhi' _publ_section_title ; Tris(phenanthroline-\k^2^N,N')nickel(II) dibromosuccinate heptahydrate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m471 _journal_page_last m473 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 67.286 _cell_angle_beta 89.668 _cell_angle_gamma 75.133 _cell_length_a 12.3571 _cell_length_b 12.6397 _cell_length_c 15.3369 _exptl_crystal_F_000 1016.00 _reflns_d_resolution_high 0.8333 _[local]_cod_data_source_file is6049Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 381 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 306.53 _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 5 0 0 961.34 1035.71 11.58 o 6 0 0 750.77 885.46 27.89 o 7 0 0 66.59 88.15 14.21 o 8 0 0 89.76 137.10 31.84 o 9 0 0 773.27 782.57 25.52 o 10 0 0 0.01 34.47 50.52 o 11 0 0 6.59 31.84 30.79 o 12 0 0 813.54 880.46 37.89 o 13 0 0 587.16 501.02 45.00 o 14 0 0 13.94 36.84 52.10 o -13 1 0 54.36 92.10 47.36 o -12 1 0 107.77 109.73 35.52 o -11 1 0 47.52 99.47 54.21 o -10 1 0 493.72 533.91 46.05 o -9 1 0 1169.65 1157.81 42.37 o -8 1 0 2597.27 2659.54 22.37 o -7 1 0 113.94 123.94 15.53 o -6 1 0 5723.19 5531.18 20.79 o -5 1 0 93.90 176.83 11.58 o -4 1 0 31010.52 29032.36 33.42 o -3 1 0 36389.71 34664.58 27.63 o -2 1 0 6116.92 5422.07 7.16 o -1 1 0 28140.59 24270.86 38.68 o 0 1 0 103.27 -0.66 1.45 o 1 1 0 380.74 108.84 69.99 o 2 1 0 3316.53 3003.06 234.72 o 3 1 0 211.45 188.19 9.08 o 4 1 0 6887.86 6922.11 245.77 o 5 1 0 775.13 883.36 11.58 o 6 1 0 15843.17 16792.72 31.31 o 7 1 0 250.78 258.93 15.53 o 8 1 0 3.27 -16.84 17.37 o 9 1 0 3261.54 2925.58 113.15 o 10 1 0 465.45 423.65 20.00 o 11 1 0 21.63 52.63 27.37 o 12 1 0 232.22 213.93 48.68 o 13 1 0 3.64 -29.21 38.94 o 14 1 0 80.75 59.47 36.84 o -13 2 0 125.12 115.25 35.26 o -12 2 0 27.51 43.68 42.37 o -11 2 0 203.60 182.36 44.47 o -10 2 0 1911.88 1945.38 32.89 o -9 2 0 41.46 48.94 22.63 o -8 2 0 103.88 119.20 20.26 o -7 2 0 5906.32 5854.57 25.00 o -6 2 0 1016.05 1112.29 15.79 o -5 2 0 351.16 291.56 12.89 o -4 2 0 12013.24 11469.05 65.92 o -3 2 0 6468.61 6547.95 93.02 o -2 2 0 6788.46 6454.83 55.13 o -1 2 0 595.67 537.95 5.62 o 0 2 0 934.06 817.38 46.18 o 1 2 0 14.13 33.42 5.26 o 2 2 0 5620.66 5488.49 41.44 o 3 2 0 2049.57 2097.92 6.23 o 4 2 0 59.12 45.31 10.79 o 5 2 0 14857.31 15083.67 17.30 o 6 2 0 701.62 712.03 9.21 o 7 2 0 3571.00 3702.89 19.74 o 8 2 0 1104.48 1110.18 17.63 o 9 2 0 202.31 234.19 19.21 o 10 2 0 981.38 1028.35 23.16 o 11 2 0 243.25 212.09 38.68 o 12 2 0 87.14 68.68 27.89 o 13 2 0 165.58 123.15 30.52 o 14 2 0 3.33 0.53 35.52 o -13 3 0 92.25 101.57 89.47 o -12 3 0 52.55 55.79 35.00 o -11 3 0 452.53 497.07 31.05 o -10 3 0 713.81 695.48 29.21 o -9 3 0 662.31 707.05 24.21 o -8 3 0 364.87 332.34 21.31 o -7 3 0 126.93 127.10 18.42 o -6 3 0 997.72 1019.93 17.10 o -5 3 0 156.17 134.83 14.87 o -4 3 0 10722.97 11249.15 62.76 o -3 3 0 1359.79 1257.57 8.74 o -2 3 0 8.82 15.26 10.53 o -1 3 0 35983.13 34848.72 135.65 o 0 3 0 693.66 729.01 27.89 o 1 3 0 25533.09 26662.91 66.97 o 2 3 0 93963.47 88066.92 513.91 o 3 3 0 13191.29 13017.51 95.12 o 4 3 0 106.66 66.62 10.26 o 5 3 0 2724.87 2664.68 101.57 o 6 3 0 2179.05 1937.80 57.36 o 7 3 0 1935.67 1953.32 12.09 o 8 3 0 151.94 140.29 11.81 o 9 3 0 40.67 33.94 18.95 o 10 3 0 67.11 30.52 22.10 o 11 3 0 765.71 754.42 25.79 o 12 3 0 102.25 73.68 27.63 o 13 3 0 1.73 11.05 21.31 o -12 4 0 30.81 21.58 36.58 o -11 4 0 185.71 222.35 32.63 o -10 4 0 91.49 69.99 30.00 o -9 4 0 35.88 66.05 26.84 o -8 4 0 407.73 403.13 23.68 o -7 4 0 103.18 114.73 19.74 o -6 4 0 571.91 643.54 13.48 o -5 4 0 4593.13 4254.15 22.24 o -4 4 0 12.35 13.55 9.86 o -3 4 0 122.33 50.19 15.13 o -2 4 0 10004.94 9219.91 349.84 o -1 4 0 384.22 420.80 7.53 o 0 4 0 515.86 477.65 12.37 o 1 4 0 392.16 434.17 13.42 o 2 4 0 7895.39 9057.62 149.73 o 3 4 0 8493.26 9263.00 107.10 o 4 4 0 807.06 957.04 28.81 o 5 4 0 5511.00 6032.55 155.12 o 6 4 0 0.16 7.60 16.71 o 7 4 0 5173.20 4963.28 61.31 o 8 4 0 6754.45 6685.61 65.65 o 9 4 0 1701.09 1637.25 22.37 o 10 4 0 1562.20 1544.62 24.74 o 11 4 0 18.94 47.36 25.00 o 12 4 0 209.28 208.67 28.95 o 13 4 0 109.49 65.26 32.10 o 14 4 0 33.76 86.31 34.47 o -11 5 0 276.76 367.60 35.52 o -10 5 0 76.21 116.57 31.31 o -9 5 0 1610.46 1635.67 31.84 o -8 5 0 212.81 227.88 25.52 o -7 5 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265.77 14.74 o 3 6 0 10629.98 10556.99 231.96 o 4 6 0 4314.42 4625.58 72.49 o 5 6 0 3804.29 3700.67 23.42 o 6 6 0 286.88 292.40 11.72 o 7 6 0 206.39 235.04 12.84 o 8 6 0 54.56 41.57 13.85 o 9 6 0 352.27 346.63 34.34 o 10 6 0 52.81 98.01 32.10 o 11 6 0 11.88 11.13 18.98 o 12 6 0 44.26 2.67 21.09 o 13 6 0 427.62 478.91 31.31 o 14 6 0 85.81 79.73 34.47 o -10 7 0 1.45 52.10 35.52 o -9 7 0 103.29 59.21 32.89 o -8 7 0 111.83 61.42 21.66 o -7 7 0 3.64 2.22 17.76 o -6 7 0 1491.14 1510.50 46.97 o -5 7 0 118.44 85.79 34.60 o -4 7 0 71.39 84.39 15.07 o -3 7 0 3945.15 4001.29 25.39 o -2 7 0 87.74 105.09 19.87 o -1 7 0 185.78 210.49 12.92 o 0 7 0 2807.40 2916.03 90.12 o 1 7 0 103.11 60.09 11.81 o 2 7 0 704.68 675.62 23.02 o 3 7 0 326.49 264.60 11.90 o 4 7 0 4467.46 4834.65 23.68 o 5 7 0 3602.99 3780.67 46.97 o 6 7 0 279.62 284.50 13.67 o 7 7 0 809.10 869.74 15.06 o 8 7 0 123.37 98.95 17.76 o 9 7 0 2297.27 2332.60 46.58 o 10 7 0 1203.73 1004.93 41.31 o 11 7 0 545.39 593.20 21.07 o 12 7 0 257.16 285.67 21.95 o 13 7 0 23.46 63.30 28.68 o 14 7 0 1.40 -11.31 36.58 o -9 8 0 108.72 71.84 38.94 o -8 8 0 34.49 77.42 24.10 o -7 8 0 585.18 475.29 113.54 o -6 8 0 594.10 612.38 28.02 o -5 8 0 209.80 179.11 19.54 o -4 8 0 561.37 533.97 17.95 o -3 8 0 201.60 224.33 16.73 o -2 8 0 62.94 76.84 22.37 o -1 8 0 57.93 87.10 21.58 o 0 8 0 639.53 615.77 15.28 o 1 8 0 41.18 74.79 14.74 o 2 8 0 14.93 31.45 13.67 o 3 8 0 4412.00 4489.74 50.26 o 4 8 0 302.16 282.87 14.32 o 5 8 0 1562.25 1559.68 22.37 o 6 8 0 3193.87 3089.32 18.51 o 7 8 0 62.47 71.76 29.73 o 8 8 0 12.83 -48.68 48.68 o 9 8 0 550.70 505.94 18.51 o 10 8 0 11.05 -27.85 32.50 o 11 8 0 341.01 318.97 30.92 o 12 8 0 2.01 12.80 45.95 o 13 8 0 0.00 -23.99 23.99 o 14 8 0 54.98 6.57 26.47 o -8 9 0 15.36 -1.60 26.59 o -7 9 0 137.63 127.04 22.24 o -6 9 0 48.98 48.14 26.84 o -5 9 0 33.00 42.05 21.83 o -4 9 0 171.96 172.66 20.46 o -3 9 0 97.64 105.20 30.92 o -2 9 0 70.41 111.37 18.14 o -1 9 0 1444.74 1476.89 19.14 o 0 9 0 708.50 749.54 17.26 o 1 9 0 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29.08 o -6 -9 1 4054.62 3772.55 101.97 o -5 -9 1 1342.32 1414.17 18.70 o -4 -9 1 15.67 -0.40 23.81 o -3 -9 1 479.94 491.20 17.02 o -2 -9 1 6.16 9.61 28.29 o -1 -9 1 10.19 17.68 29.87 o 0 -9 1 1319.74 1316.91 26.18 o 1 -9 1 0.00 -11.61 18.50 o 2 -9 1 76.60 80.52 19.07 o 3 -9 1 157.42 159.04 20.28 o 4 -9 1 115.28 130.69 30.92 o 5 -9 1 0.95 56.54 28.17 o 6 -9 1 578.34 503.47 39.87 o 7 -9 1 254.63 261.53 55.13 o -13 -8 1 241.25 284.72 36.84 o -12 -8 1 145.99 221.60 24.26 o -11 -8 1 471.12 524.83 50.00 o -10 -8 1 847.33 760.94 51.97 o -9 -8 1 457.91 526.60 50.26 o -8 -8 1 58.27 102.84 27.89 o -7 -8 1 156.32 118.97 26.05 o -6 -8 1 261.58 262.36 15.80 o -5 -8 1 460.49 470.36 15.72 o -4 -8 1 848.30 894.66 16.05 o -3 -8 1 580.50 595.03 15.34 o -2 -8 1 26.95 22.10 20.79 o -1 -8 1 127.11 133.29 14.96 o 0 -8 1 3069.81 3089.80 115.65 o 1 -8 1 73.37 97.46 32.23 o 2 -8 1 260.37 315.60 63.81 o 3 -8 1 1612.68 1622.64 19.51 o 4 -8 1 19.72 16.71 18.42 o 5 -8 1 85.81 112.48 33.02 o 6 -8 1 100.72 100.07 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