#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:29:21 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181243 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/21/2232161.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_2232161_Fobs loop_ _publ_author_name 'Zhong, Kai-Long' _publ_section_title ; Diaquabis(1,10-phenanthroline-\k^2^N,N')cadmium sulfate hexahydrate ; _journal_coeditor_code BQ2310 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1609 _journal_page_last m1610 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 71.540 _cell_angle_beta 88.370 _cell_angle_gamma 69.370 _cell_length_a 10.3440 _cell_length_b 12.0860 _cell_length_c 13.3310 _exptl_crystal_F_000 727.90 _reflns_d_resolution_high 0.7703 _cod_data_source_file bq2310Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 229.94 _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 0 767.95 664.03 24.50 o 3 0 0 18.62 26.49 9.41 o 4 0 0 8183.31 8404.38 277.78 o 5 0 0 2394.68 2930.65 95.50 o 6 0 0 3130.20 2966.21 68.47 o 7 0 0 988.44 1048.22 34.55 o 8 0 0 1257.61 1343.42 48.27 o 9 0 0 750.19 734.55 114.67 o 10 0 0 675.69 641.75 57.81 o 11 0 0 128.50 138.46 17.94 o 12 0 0 37.88 20.46 14.01 o -11 1 0 275.07 239.73 57.75 o -10 1 0 1580.28 1413.80 111.46 o -9 1 0 1.02 33.62 9.34 o -8 1 0 1199.69 1235.15 55.18 o -7 1 0 22.01 47.76 17.47 o -6 1 0 2483.28 2545.70 81.87 o -5 1 0 1847.69 2162.13 59.24 o -4 1 0 1075.95 981.98 32.55 o -3 1 0 933.05 931.41 30.11 o -2 1 0 21402.61 21675.05 336.19 o -1 1 0 6417.90 6769.67 57.51 o 2 1 0 43.73 58.11 6.59 o 3 1 0 2.05 21.39 12.91 o 5 1 0 119.42 116.68 19.34 o 6 1 0 560.68 470.76 21.94 o 7 1 0 4133.50 4173.09 163.86 o 8 1 0 97.39 78.63 11.92 o 9 1 0 985.92 933.27 57.91 o 10 1 0 376.24 401.11 23.20 o 11 1 0 88.16 108.06 17.43 o 12 1 0 186.08 239.19 39.37 o -11 2 0 8.16 37.87 21.84 o -10 2 0 477.12 528.48 40.69 o -9 2 0 222.15 201.88 18.39 o -8 2 0 950.35 885.13 42.20 o -7 2 0 82.19 80.39 11.78 o -6 2 0 3153.12 3102.55 66.58 o -5 2 0 0.38 11.46 7.65 o -4 2 0 7002.48 6820.31 75.73 o -3 2 0 6221.11 6156.88 59.28 o -2 2 0 164.44 155.27 6.71 o -1 2 0 270.41 298.29 23.58 o 0 2 0 5263.42 5288.65 217.12 o 1 2 0 306.53 215.65 16.63 o 2 2 0 12280.88 12898.77 128.25 o 3 2 0 19.06 45.63 15.68 o 4 2 0 81.09 54.82 8.01 o 5 2 0 5502.11 5375.34 145.85 o 6 2 0 229.76 234.57 20.36 o 7 2 0 187.25 182.28 29.36 o 8 2 0 72.44 75.46 12.58 o 9 2 0 491.77 502.85 34.77 o 10 2 0 329.41 326.20 35.78 o 11 2 0 681.93 706.56 62.36 o 12 2 0 0.35 4.02 7.36 o 13 2 0 402.39 424.89 80.29 o -10 3 0 101.99 108.99 26.92 o -9 3 0 179.77 175.29 23.54 o -8 3 0 616.94 563.80 29.40 o -7 3 0 844.99 853.66 36.49 o -6 3 0 2406.79 2494.64 60.48 o -5 3 0 3996.75 4074.85 75.37 o -4 3 0 102.82 87.29 10.88 o -3 3 0 4831.46 4958.77 75.33 o -2 3 0 1963.34 2046.87 46.66 o -1 3 0 469.07 473.77 12.58 o 0 3 0 879.75 830.56 21.80 o 1 3 0 10162.23 10749.00 116.09 o 3 3 0 5006.84 4890.51 60.14 o 4 3 0 710.01 706.72 22.33 o 5 3 0 2572.75 2751.82 105.76 o 6 3 0 45.27 47.33 10.08 o 7 3 0 413.25 372.65 56.31 o 8 3 0 459.22 455.28 51.52 o 9 3 0 2979.51 3108.82 97.58 o 10 3 0 31.00 32.07 25.30 o 11 3 0 937.90 897.97 48.83 o 12 3 0 84.06 89.88 21.02 o 13 3 0 64.68 56.37 37.18 o -10 4 0 288.18 339.94 56.08 o -9 4 0 531.29 412.85 100.75 o -8 4 0 455.75 445.26 23.98 o -7 4 0 1975.71 2024.49 60.51 o -6 4 0 892.02 839.13 34.85 o -5 4 0 220.70 205.90 13.93 o -4 4 0 1343.23 1394.53 53.00 o -3 4 0 2832.30 2923.47 53.65 o -2 4 0 1266.92 1324.98 40.79 o -1 4 0 3110.64 2954.17 56.43 o 0 4 0 68.24 52.21 13.24 o 1 4 0 5456.43 5374.79 75.19 o 2 4 0 179.06 126.04 27.03 o 3 4 0 10819.43 11965.09 127.67 o 4 4 0 51.09 44.25 33.00 o 5 4 0 4012.37 3916.70 63.28 o 6 4 0 41.52 52.29 11.73 o 7 4 0 3412.88 3536.02 92.35 o 8 4 0 447.61 459.25 29.80 o 9 4 0 923.23 899.49 63.52 o 10 4 0 1164.05 1071.42 98.73 o 11 4 0 206.97 203.03 36.83 o 12 4 0 41.29 33.60 19.94 o 13 4 0 222.49 297.29 67.49 o -10 5 0 243.58 228.82 45.13 o -9 5 0 551.79 476.54 101.61 o -8 5 0 0.68 -3.34 14.47 o -7 5 0 901.25 858.90 57.04 o -6 5 0 1572.42 1603.13 55.14 o -5 5 0 134.75 165.37 21.42 o -4 5 0 609.26 564.18 32.32 o -3 5 0 3628.43 3585.50 86.73 o -2 5 0 55.26 51.72 16.57 o -1 5 0 409.79 291.79 23.02 o 0 5 0 2098.03 2228.15 47.89 o 1 5 0 3673.15 3849.11 86.11 o 2 5 0 74.21 68.28 14.44 o 3 5 0 6995.53 7331.51 99.64 o 4 5 0 2613.21 3012.16 75.26 o 5 5 0 139.19 82.16 22.45 o 6 5 0 2359.69 2460.34 89.56 o 7 5 0 1782.64 1857.51 103.60 o 8 5 0 1854.26 1818.53 66.60 o 9 5 0 602.53 569.14 41.92 o 10 5 0 798.10 775.25 67.06 o 11 5 0 492.96 438.18 90.26 o 12 5 0 805.85 829.44 79.19 o 13 5 0 23.63 53.20 29.91 o -9 6 0 285.49 200.06 75.79 o -8 6 0 0.03 11.76 17.92 o -7 6 0 443.72 438.50 143.00 o -6 6 0 33.01 35.95 16.68 o -5 6 0 1812.52 1846.56 82.16 o -4 6 0 699.21 688.36 39.45 o -3 6 0 3334.51 3258.94 97.36 o -2 6 0 3403.59 3313.47 145.56 o -1 6 0 1215.20 1297.11 35.10 o 0 6 0 324.66 360.43 16.24 o 1 6 0 5448.24 5799.75 72.79 o 2 6 0 5597.16 5938.16 94.01 o 3 6 0 1531.98 1643.20 110.06 o 4 6 0 225.76 170.41 21.37 o 5 6 0 268.55 249.65 23.84 o 6 6 0 1439.64 1421.82 56.67 o 7 6 0 37.15 29.34 17.02 o 8 6 0 434.40 503.48 32.44 o 9 6 0 4.96 19.77 18.01 o 10 6 0 1593.10 1625.66 75.73 o 11 6 0 147.66 97.80 24.45 o 12 6 0 967.50 989.79 82.30 o 13 6 0 1.44 42.25 33.43 o -8 7 0 139.90 142.59 55.79 o -7 7 0 518.81 522.24 54.87 o -6 7 0 406.43 418.90 76.25 o -5 7 0 827.13 826.73 83.75 o -4 7 0 1127.89 971.40 64.72 o -3 7 0 22.67 47.83 20.36 o -2 7 0 316.43 293.29 26.98 o -1 7 0 1411.22 1506.15 64.15 o 0 7 0 1813.06 1753.28 41.86 o 1 7 0 1105.74 1148.91 35.09 o 2 7 0 6748.33 6813.20 125.97 o 3 7 0 5.32 19.44 21.48 o 4 7 0 732.48 802.10 42.28 o 5 7 0 12.11 51.07 23.90 o 6 7 0 1467.75 1484.19 80.98 o 7 7 0 666.20 680.52 42.36 o 8 7 0 3058.06 2993.60 98.80 o 9 7 0 114.29 100.95 18.73 o 10 7 0 1231.19 1236.62 76.54 o 11 7 0 29.76 63.57 20.53 o 12 7 0 955.58 913.25 81.15 o 13 7 0 32.63 25.94 30.37 o -7 8 0 54.28 31.76 17.35 o -6 8 0 537.19 498.26 53.14 o -5 8 0 104.73 113.54 29.34 o -4 8 0 152.82 159.88 31.24 o -3 8 0 973.24 855.61 133.72 o -2 8 0 789.97 778.45 124.32 o -1 8 0 539.29 577.37 31.00 o 0 8 0 1976.84 1999.38 54.45 o 1 8 0 12.54 26.78 17.75 o 2 8 0 548.30 597.58 28.43 o 3 8 0 187.48 205.88 19.94 o 4 8 0 171.61 158.71 25.27 o 5 8 0 885.90 919.26 46.11 o 6 8 0 978.16 895.50 126.57 o 7 8 0 715.78 706.64 59.42 o 8 8 0 1434.66 1524.92 55.31 o 9 8 0 506.37 562.89 65.82 o 10 8 0 479.77 458.44 68.22 o 11 8 0 160.95 127.34 39.39 o 12 8 0 502.67 494.23 85.01 o 13 8 0 78.78 104.84 54.35 o -7 9 0 3.76 36.71 21.50 o -6 9 0 147.26 139.94 30.66 o -5 9 0 266.60 326.80 35.04 o -4 9 0 857.08 866.68 92.22 o -3 9 0 316.93 285.07 39.88 o -2 9 0 1055.65 1253.18 88.93 o -1 9 0 10.97 11.93 3.32 o 0 9 0 911.83 842.17 54.53 o 1 9 0 215.01 229.07 19.84 o 2 9 0 103.24 111.08 17.11 o 3 9 0 410.08 400.13 27.86 o 4 9 0 3659.92 3860.11 108.29 o 5 9 0 159.45 187.28 26.50 o 6 9 0 1724.76 1736.58 112.16 o 7 9 0 1016.48 959.56 127.58 o 8 9 0 616.67 647.50 74.26 o 9 9 0 249.16 270.21 52.10 o 10 9 0 250.91 224.44 31.57 o 11 9 0 268.31 195.33 35.62 o 12 9 0 397.14 411.56 51.32 o -6 10 0 612.55 611.17 107.84 o -5 10 0 4.52 23.86 14.75 o -4 10 0 904.10 1047.83 101.32 o -3 10 0 164.78 199.19 51.53 o -2 10 0 99.09 117.69 29.22 o -1 10 0 185.39 186.86 40.46 o 0 10 0 905.61 923.06 42.55 o 1 10 0 363.46 361.02 32.45 o 2 10 0 1055.84 1039.76 65.08 o 3 10 0 3714.31 3682.67 132.30 o 4 10 0 3173.62 3248.99 111.96 o 5 10 0 769.81 737.48 68.01 o 6 10 0 133.13 143.83 25.39 o 7 10 0 1094.41 1120.27 103.63 o 8 10 0 671.06 605.70 80.29 o 9 10 0 157.83 188.82 40.69 o 10 10 0 355.04 427.20 56.71 o 11 10 0 784.83 899.24 88.07 o 12 10 0 13.03 25.78 18.84 o -4 11 0 124.86 96.19 36.48 o -3 11 0 145.00 136.14 28.53 o -2 11 0 412.49 418.04 55.56 o -1 11 0 49.69 68.24 32.16 o 0 11 0 977.73 1047.04 43.90 o 1 11 0 731.75 731.00 37.41 o 2 11 0 751.29 735.78 58.56 o 3 11 0 1420.76 1417.42 82.86 o 4 11 0 22.45 34.10 15.33 o 5 11 0 619.64 814.03 54.51 o 6 11 0 64.23 88.26 22.19 o 7 11 0 167.12 196.96 35.61 o 8 11 0 197.95 208.34 32.57 o 9 11 0 1018.20 1159.21 79.55 o 10 11 0 105.39 75.92 67.90 o 11 11 0 537.30 599.67 78.04 o 12 11 0 48.28 31.64 20.05 o -3 12 0 95.95 85.30 40.17 o -1 12 0 394.46 467.03 105.88 o 1 12 0 372.28 399.71 45.96 o 2 12 0 21.87 36.22 24.01 o 3 12 0 357.49 391.85 52.87 o 4 12 0 30.70 20.73 22.19 o 5 12 0 315.26 362.44 51.24 o 6 12 0 184.06 195.07 34.73 o 7 12 0 580.92 673.68 58.45 o 8 12 0 56.33 55.80 21.49 o 9 12 0 399.70 423.30 84.49 o 10 12 0 44.86 100.39 31.18 o 11 12 0 50.05 23.17 32.28 o -1 13 0 422.33 376.02 94.64 o 0 13 0 68.37 71.24 28.18 o 1 13 0 100.72 61.44 29.51 o 2 13 0 43.81 39.77 15.62 o 3 13 0 655.53 685.92 53.20 o 4 13 0 6.75 9.75 15.67 o 5 13 0 984.38 1036.33 72.13 o 6 13 0 296.21 277.33 30.02 o 7 13 0 229.42 172.18 32.85 o 8 13 0 73.17 62.40 24.55 o 9 13 0 273.39 303.57 54.34 o 10 13 0 121.72 129.45 42.36 o 1 14 0 107.81 142.36 41.50 o 2 14 0 190.00 196.02 49.68 o 3 14 0 498.51 610.31 112.51 o 4 14 0 404.58 397.76 46.92 o 5 14 0 36.52 39.05 15.23 o 6 14 0 548.10 604.39 79.20 o 7 14 0 328.55 370.24 62.91 o 8 14 0 69.07 71.78 25.19 o -8 -14 1 109.68 114.56 27.63 o -7 -14 1 271.08 283.85 69.60 o -6 -14 1 163.87 154.91 35.07 o -5 -14 1 440.02 422.89 55.47 o -4 -14 1 642.47 614.17 76.75 o -3 -14 1 35.53 27.32 28.53 o -2 -14 1 224.32 211.06 53.26 o -9 -13 1 182.77 178.80 36.04 o -8 -13 1 218.63 246.66 32.37 o -7 -13 1 27.44 41.46 23.76 o -6 -13 1 397.39 468.68 88.85 o -5 -13 1 11.19 35.06 18.98 o -4 -13 1 418.43 442.02 39.81 o -3 -13 1 0.05 26.31 14.40 o -2 -13 1 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32.51 o 4 -11 1 261.25 296.77 60.46 o -12 -10 1 332.85 292.73 67.78 o -11 -10 1 26.32 44.26 39.65 o -10 -10 1 298.56 231.87 57.18 o -9 -10 1 70.92 19.25 31.87 o -8 -10 1 537.51 529.73 59.71 o -7 -10 1 187.23 242.71 53.26 o -6 -10 1 522.73 606.91 69.68 o -5 -10 1 1067.01 1139.76 116.25 o -4 -10 1 139.67 119.88 42.54 o -3 -10 1 2400.58 2556.72 80.73 o -2 -10 1 792.70 827.18 57.21 o -1 -10 1 842.65 845.02 46.62 o 0 -10 1 173.16 175.97 23.19 o 1 -10 1 1175.91 1125.46 93.54 o 2 -10 1 397.29 433.54 81.84 o 3 -10 1 1023.70 1064.94 101.55 o 4 -10 1 13.36 25.59 31.53 o 5 -10 1 267.89 307.55 71.12 o -12 -9 1 125.55 113.54 35.16 o -11 -9 1 57.18 49.62 29.80 o -10 -9 1 418.76 405.99 49.22 o -9 -9 1 117.57 126.40 48.99 o -8 -9 1 1244.74 1150.49 60.43 o -7 -9 1 1653.51 1591.30 160.20 o -6 -9 1 10.28 21.40 18.47 o -5 -9 1 885.00 892.47 69.64 o -4 -9 1 79.89 119.08 25.36 o -3 -9 1 1348.86 1295.17 96.45 o -2 -9 1 515.11 466.14 27.31 o -1 -9 1 1273.03 1293.00 44.30 o 0 -9 1 24.82 28.01 9.14 o 1 -9 1 1894.48 1988.74 100.29 o 2 -9 1 72.30 70.55 28.13 o 3 -9 1 222.97 388.70 67.20 o 4 -9 1 228.24 230.14 47.03 o 5 -9 1 137.42 217.58 29.80 o 6 -9 1 64.30 102.94 33.31 o -12 -8 1 62.26 54.01 39.65 o -11 -8 1 238.78 248.12 42.02 o -10 -8 1 498.72 494.16 85.39 o -9 -8 1 1786.76 1732.12 90.25 o -8 -8 1 95.39 106.06 20.86 o -7 -8 1 1594.89 1667.64 121.24 o -6 -8 1 1304.15 1197.87 51.00 o -5 -8 1 738.17 851.42 78.36 o -4 -8 1 168.86 132.87 29.25 o -3 -8 1 2369.36 2350.27 81.21 o -2 -8 1 260.07 257.98 30.30 o -1 -8 1 1924.25 1931.98 54.93 o 0 -8 1 594.80 571.35 24.19 o 1 -8 1 468.07 505.83 18.07 o 2 -8 1 61.21 55.53 21.76 o 3 -8 1 259.79 254.87 38.62 o 4 -8 1 81.12 119.54 27.03 o 5 -8 1 744.69 706.27 45.65 o 6 -8 1 45.62 58.90 22.54 o 7 -8 1 264.40 234.41 65.59 o -12 -7 1 27.23 37.92 22.88 o -11 -7 1 645.27 671.39 127.58 o -10 -7 1 1.32 32.27 35.68 o -9 -7 1 1049.74 1019.53 60.95 o -8 -7 1 276.29 235.82 59.16 o -7 -7 1 719.96 743.75 61.64 o -6 -7 1 34.79 14.83 19.99 o -5 -7 1 1861.28 1936.21 67.77 o -4 -7 1 571.09 591.61 35.39 o -3 -7 1 3450.82 3554.32 117.26 o -2 -7 1 4211.99 4353.90 128.10 o -1 -7 1 3079.87 3109.47 183.51 o 0 -7 1 286.68 290.18 16.04 o 1 -7 1 791.00 770.45 18.40 o 2 -7 1 434.96 456.30 39.94 o 3 -7 1 2145.71 2111.27 84.72 o 4 -7 1 986.72 939.77 62.86 o 5 -7 1 459.58 423.28 39.31 o 6 -7 1 838.50 751.35 64.55 o 7 -7 1 58.03 52.68 23.86 o 8 -7 1 188.40 92.68 44.96 o -12 -6 1 86.02 112.28 30.09 o -11 -6 1 826.88 823.27 84.90 o -10 -6 1 76.75 107.03 19.14 o -9 -6 1 128.75 109.97 17.54 o -8 -6 1 12.23 41.81 12.68 o -7 -6 1 1722.32 1761.11 60.92 o -6 -6 1 164.38 159.47 25.85 o -5 -6 1 1832.47 1849.42 60.25 o -4 -6 1 6566.18 7048.18 157.98 o -3 -6 1 1397.77 1462.28 71.07 o -2 -6 1 273.40 249.12 34.75 o -1 -6 1 10.01 40.30 22.53 o 0 -6 1 734.25 742.18 37.07 o 1 -6 1 2925.81 2936.35 69.71 o 2 -6 1 2125.65 2148.35 111.04 o 3 -6 1 1349.83 1366.08 49.18 o 4 -6 1 4333.22 4485.43 140.39 o 5 -6 1 18.79 23.00 14.78 o 6 -6 1 628.38 629.36 35.01 o 7 -6 1 97.82 108.07 34.24 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