#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/29/2202920.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_2202920_Fobs loop_ _publ_author_name 'Yang, Jin' 'Ma, Jian-Fang' 'Li, Li' 'Liu, Jing-Fu' _publ_section_title ; An aquacadmium(II) complex of 1,10-phenanthroline with a fumarate counter-ion ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m568 _journal_page_last m570 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 95.187 _cell_angle_beta 95.560 _cell_angle_gamma 104.936 _cell_length_a 10.6187 _cell_length_b 10.6295 _cell_length_c 13.5863 _exptl_crystal_F_000 708.00 _reflns_d_resolution_high 0.7723 _[local]_cod_data_source_file tk6116Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yj5 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 214.26 _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 18022.65 29.80 29.80 o 2 0 0 5769.21 6364.31 71.02 o 3 0 0 1485.69 1614.54 567.56 o 4 0 0 853.86 866.88 239.71 o 5 0 0 6618.43 7258.46 12.68 o 6 0 0 2460.27 2596.20 48.20 o 7 0 0 3925.15 3969.77 154.73 o 8 0 0 1109.06 1118.64 46.93 o 9 0 0 707.33 706.44 29.80 o 10 0 0 272.93 269.51 14.59 o 11 0 0 86.71 78.63 12.68 o 12 0 0 235.46 256.20 18.39 o 13 0 0 307.40 342.44 29.17 o -13 1 0 4.68 13.95 27.90 o -12 1 0 175.90 171.22 19.66 o -11 1 0 602.08 594.83 29.17 o -10 1 0 2297.23 2212.54 129.37 o -9 1 0 1701.94 1670.98 82.44 o -8 1 0 65.23 60.88 8.24 o -7 1 0 193.87 221.95 56.44 o -6 1 0 54.04 56.44 28.54 o -5 1 0 3643.62 3926.65 78.63 o -4 1 0 3449.83 3518.26 37.41 o -3 1 0 9567.51 9756.37 464.83 o -2 1 0 1683.93 1443.96 18.39 o -1 1 0 42.10 62.78 2.54 o 0 1 0 701.80 13.32 8.24 o 1 1 0 4511.02 4896.89 58.98 o 2 1 0 3185.12 3344.50 71.66 o 3 1 0 3349.67 3846.74 1048.88 o 4 1 0 3328.91 3137.13 59.61 o 5 1 0 1.58 8.88 6.34 o 6 1 0 229.72 266.34 15.22 o 7 1 0 52.70 60.24 8.88 o 8 1 0 1134.35 1185.86 36.78 o 9 1 0 687.34 686.78 20.29 o 10 1 0 1376.94 1422.39 39.95 o 11 1 0 67.13 60.24 20.29 o 12 1 0 48.11 50.10 13.95 o -13 2 0 303.02 278.39 31.07 o -12 2 0 736.10 786.34 69.12 o -11 2 0 169.76 172.49 15.85 o -10 2 0 79.93 88.15 20.29 o -9 2 0 1021.38 1046.98 32.98 o -8 2 0 585.66 690.59 189.61 o -7 2 0 976.54 988.64 21.56 o -6 2 0 11491.73 11901.70 201.66 o -5 2 0 363.28 337.37 11.41 o -4 2 0 2715.60 2880.30 110.98 o -3 2 0 35563.81 35419.09 438.83 o -2 2 0 11505.33 11140.72 69.76 o -1 2 0 6184.13 5987.63 34.24 o 0 2 0 68.19 78.63 3.17 o 1 2 0 16463.81 17376.93 224.49 o 2 2 0 15.61 17.76 3.17 o 3 2 0 2098.39 2092.06 130.00 o 4 2 0 250.44 367.81 13.95 o 5 2 0 1890.70 1833.32 42.49 o 6 2 0 4474.25 4860.11 166.15 o 7 2 0 937.72 875.12 52.00 o 8 2 0 1800.59 1908.15 54.54 o 9 2 0 169.26 139.51 7.61 o 10 2 0 16.90 23.46 13.95 o 11 2 0 449.53 429.95 13.32 o 12 2 0 518.07 500.34 16.49 o -13 3 0 9.94 -1.27 31.07 o -12 3 0 24.31 31.71 12.68 o -11 3 0 648.71 667.12 43.12 o -10 3 0 1750.77 1922.74 528.25 o -9 3 0 3886.16 4160.65 1154.15 o -8 3 0 1307.61 1253.71 52.00 o -7 3 0 47.78 67.85 8.24 o -6 3 0 79.14 85.61 10.78 o -5 3 0 1969.40 2079.37 39.32 o -4 3 0 14401.03 14483.95 87.51 o -3 3 0 3231.15 2894.25 37.41 o -2 3 0 1890.48 1698.25 107.81 o -1 3 0 89.60 91.32 5.71 o 0 3 0 1585.02 1735.03 12.68 o 1 3 0 316.71 294.24 6.98 o 2 3 0 3002.34 3149.81 41.85 o 3 3 0 5477.62 5358.55 218.15 o 4 3 0 6126.94 6260.95 147.76 o 5 3 0 316.61 410.29 100.83 o 6 3 0 331.13 332.29 8.88 o 7 3 0 199.94 173.76 17.76 o 8 3 0 309.35 313.27 15.22 o 9 3 0 451.89 505.42 17.76 o 10 3 0 346.18 352.59 13.32 o 11 3 0 245.98 226.39 12.05 o 12 3 0 1.24 17.76 23.46 o -13 4 0 209.83 225.12 32.98 o -12 4 0 404.70 421.71 17.76 o -11 4 0 606.20 669.03 197.85 o -10 4 0 8.69 15.22 12.05 o -9 4 0 2475.63 2535.33 34.24 o -8 4 0 37.29 45.02 9.51 o -7 4 0 2584.72 2525.81 140.15 o -6 4 0 245.95 324.05 10.78 o -5 4 0 759.36 1028.59 21.56 o -4 4 0 1263.35 1400.83 13.95 o -3 4 0 121.28 126.83 6.98 o -2 4 0 401.44 297.42 6.98 o -1 4 0 4904.39 4997.09 16.49 o 0 4 0 19775.60 20073.33 122.39 o 1 4 0 260.69 347.51 6.34 o 2 4 0 61.31 50.73 10.15 o 3 4 0 1909.45 2426.89 31.07 o 4 4 0 13.47 12.68 6.34 o 5 4 0 4794.32 4774.50 217.51 o 6 4 0 1108.33 1119.91 26.00 o 7 4 0 1512.30 1556.83 32.34 o 8 4 0 375.79 310.73 25.37 o 9 4 0 10.72 5.07 9.51 o 10 4 0 645.73 609.42 13.95 o 11 4 0 360.17 349.42 20.29 o -13 5 0 0.70 5.07 31.07 o -12 5 0 290.30 296.78 107.81 o -11 5 0 262.71 279.66 90.05 o -10 5 0 1865.73 1913.86 137.61 o -9 5 0 748.21 800.30 49.46 o -8 5 0 12.10 26.00 8.88 o -7 5 0 15.84 26.63 6.98 o -6 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51.37 o 6 6 0 962.02 1350.74 240.98 o 7 6 0 1032.57 1092.64 27.90 o 8 6 0 178.91 151.56 15.22 o 9 6 0 0.37 5.07 13.95 o 10 6 0 98.43 98.93 12.68 o -13 7 0 29.71 81.81 71.02 o -12 7 0 117.02 161.71 36.78 o -11 7 0 506.07 500.98 37.41 o -10 7 0 789.09 774.93 13.95 o -9 7 0 2648.77 2583.52 164.88 o -8 7 0 669.95 677.27 45.66 o -7 7 0 25.33 13.32 8.88 o -6 7 0 116.80 116.05 10.78 o -5 7 0 2805.91 2802.30 26.63 o -4 7 0 3708.53 3671.08 32.34 o -3 7 0 1354.56 1241.03 22.20 o -2 7 0 255.04 260.00 12.68 o -1 7 0 125.70 142.05 7.61 o 0 7 0 57.42 50.10 8.88 o 1 7 0 1285.93 1342.49 20.93 o 2 7 0 2485.91 2464.93 38.05 o 3 7 0 1912.08 1951.27 12.68 o 4 7 0 4082.39 3794.74 137.61 o 5 7 0 214.23 218.15 25.37 o 6 7 0 188.04 264.44 51.37 o 7 7 0 607.05 544.10 49.46 o 8 7 0 562.96 474.34 41.85 o 9 7 0 1296.32 1167.47 65.95 o -12 8 0 466.96 453.42 107.17 o -11 8 0 347.00 339.90 26.63 o -10 8 0 242.61 231.46 10.78 o -9 8 0 932.05 901.76 58.34 o -8 8 0 946.35 972.78 24.73 o -7 8 0 1635.25 1710.93 31.07 o 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489.55 502.88 13.32 o 5 -10 1 508.24 536.49 15.85 o 6 -10 1 184.19 187.07 13.32 o 7 -10 1 314.72 343.71 17.76 o 8 -10 1 2.17 5.07 11.41 o 9 -10 1 513.37 547.90 41.22 o 10 -10 1 439.85 484.49 35.51 o 11 -10 1 408.14 450.88 71.66 o -7 -9 1 17.27 1.27 30.44 o -6 -9 1 452.37 429.32 30.44 o -5 -9 1 359.06 386.83 19.02 o -4 -9 1 1557.55 1444.59 58.98 o -3 -9 1 555.29 518.10 38.68 o -2 -9 1 184.97 178.83 22.83 o -1 -9 1 145.20 162.34 11.41 o 0 -9 1 1119.55 1066.64 14.59 o 1 -9 1 1846.89 1914.49 34.24 o 2 -9 1 451.02 474.98 22.20 o 3 -9 1 1798.34 1777.52 60.88 o 4 -9 1 292.79 299.95 15.22 o 5 -9 1 38.71 50.73 13.95 o 6 -9 1 1211.00 1293.66 21.56 o 7 -9 1 1056.02 1150.98 36.15 o 8 -9 1 1001.84 1014.64 67.85 o 9 -9 1 457.89 481.95 18.39 o 10 -9 1 94.13 89.41 17.76 o 11 -9 1 327.05 353.85 54.54 o -8 -8 1 429.25 416.00 30.44 o -7 -8 1 285.01 223.85 29.17 o -6 -8 1 296.87 268.24 27.90 o -5 -8 1 11.12 12.68 12.68 o -4 -8 1 841.85 821.22 32.98 o -3 -8 1 3846.79 3559.47 137.61 o -2 -8 1 524.05 547.90 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