#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206061.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_2206061_Fobs loop_ _publ_author_name 'Lan, Guo-Zheng' 'Wu, A-Qing' 'Guo, Guo-Cong' 'Zheng, Fa-Kun' _publ_section_title ; cis-Bis(dicyanamido)bis(1,10-phenanthroline)cadmium(II) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1018 _journal_page_last m1020 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.691 _cell_angle_gamma 90.000 _cell_length_a 9.8777 _cell_length_b 14.9777 _cell_length_c 17.7643 _exptl_crystal_F_000 1208.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file sj6076Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 14 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 375.87 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 21.84 27.27 6.03 o 3 0 0 3864.81 3627.64 36.47 o 4 0 0 4791.64 4628.20 54.11 o 5 0 0 9282.31 9371.48 69.41 o 6 0 0 80.95 86.89 21.22 o 7 0 0 8026.00 8070.59 277.11 o 8 0 0 3.04 26.43 13.66 o 9 0 0 1309.52 1364.93 88.43 o 10 0 0 1223.01 1408.84 65.70 o 11 0 0 21.13 36.98 18.61 o 2 1 0 5010.58 4641.32 21.66 o 3 1 0 254.63 225.81 7.70 o 4 1 0 5062.64 4744.32 55.76 o 5 1 0 474.43 407.73 12.14 o 6 1 0 10404.34 10257.70 75.64 o 7 1 0 881.95 883.96 39.81 o 8 1 0 3503.45 3708.83 67.00 o 9 1 0 1265.99 1294.74 43.91 o 10 1 0 361.31 369.57 24.87 o 11 1 0 917.12 882.28 80.21 o 1 2 0 170.34 178.61 5.39 o 2 2 0 13383.02 12773.41 55.85 o 3 2 0 8167.88 7949.78 35.57 o 4 2 0 1030.19 980.88 16.28 o 5 2 0 10070.83 10288.44 58.55 o 6 2 0 311.04 309.60 16.52 o 7 2 0 6457.30 6788.51 90.69 o 8 2 0 1042.56 1140.25 39.38 o 9 2 0 1156.37 997.84 73.48 o 10 2 0 1168.76 1081.12 55.58 o 11 2 0 122.98 95.62 19.39 o 1 3 0 30274.98 30005.51 249.76 o 2 3 0 533.74 512.79 10.12 o 3 3 0 4484.31 4065.13 36.80 o 4 3 0 3855.74 3649.60 40.74 o 5 3 0 247.51 247.07 13.78 o 6 3 0 5339.26 5448.72 61.95 o 7 3 0 692.93 606.84 19.28 o 8 3 0 4045.21 4231.92 70.88 o 9 3 0 207.20 199.63 19.78 o 10 3 0 26.10 29.57 22.36 o 11 3 0 516.56 430.67 55.76 o 12 3 0 7.53 22.91 26.35 o 0 4 0 21388.00 19359.28 172.03 o 1 4 0 5857.84 5495.98 42.97 o 2 4 0 4064.52 4059.79 29.44 o 3 4 0 4450.42 4323.43 55.62 o 4 4 0 1467.70 1376.63 27.87 o 5 4 0 6222.86 6535.54 49.55 o 6 4 0 101.28 84.86 9.82 o 7 4 0 2546.31 2460.91 88.51 o 8 4 0 238.35 218.54 21.27 o 9 4 0 1555.88 1589.49 73.56 o 10 4 0 369.79 483.83 48.00 o 11 4 0 33.14 17.61 20.43 o 12 4 0 467.95 296.76 74.86 o 1 5 0 5326.66 5068.93 51.56 o 2 5 0 1681.01 1580.31 17.85 o 3 5 0 11548.69 11960.09 148.82 o 4 5 0 3174.98 3167.57 40.95 o 5 5 0 393.29 408.40 16.25 o 6 5 0 3465.71 3645.38 66.48 o 7 5 0 175.89 139.93 21.93 o 8 5 0 22.73 6.69 8.82 o 9 5 0 209.56 233.57 28.32 o 10 5 0 279.56 276.72 39.97 o 11 5 0 326.96 417.50 72.37 o 0 6 0 9885.30 10017.24 108.84 o 1 6 0 255.53 251.68 10.65 o 2 6 0 11727.38 11866.01 118.31 o 3 6 0 961.72 950.92 25.52 o 4 6 0 668.08 631.51 14.98 o 5 6 0 2875.31 2948.36 49.25 o 6 6 0 125.86 153.08 11.25 o 7 6 0 310.31 356.68 23.81 o 8 6 0 256.19 251.46 34.16 o 9 6 0 293.05 254.17 26.94 o 10 6 0 50.34 39.08 17.69 o 11 6 0 3.34 26.60 15.41 o 1 7 0 138.24 137.86 13.02 o 2 7 0 499.99 499.41 15.24 o 3 7 0 651.27 713.41 17.47 o 4 7 0 279.66 252.82 15.47 o 5 7 0 72.47 78.21 8.72 o 6 7 0 1137.98 1160.39 30.64 o 7 7 0 33.40 15.46 21.55 o 8 7 0 26.54 48.28 13.33 o 9 7 0 159.67 143.10 31.59 o 10 7 0 65.73 39.31 13.81 o 11 7 0 46.85 53.50 17.19 o 0 8 0 2560.39 2523.63 57.74 o 1 8 0 267.40 217.95 20.52 o 2 8 0 76.56 70.58 18.55 o 3 8 0 10.91 17.78 7.24 o 4 8 0 97.62 113.70 14.56 o 5 8 0 37.17 44.66 8.10 o 6 8 0 10.51 8.68 13.14 o 7 8 0 148.55 164.99 36.37 o 8 8 0 43.71 43.28 16.70 o 9 8 0 55.81 54.60 25.75 o 10 8 0 11.90 28.76 19.48 o 11 8 0 28.21 30.17 19.81 o 1 9 0 96.79 90.00 17.29 o 2 9 0 280.36 259.01 15.36 o 3 9 0 172.23 197.05 12.10 o 4 9 0 15.13 32.11 8.27 o 5 9 0 0.18 10.49 7.85 o 6 9 0 5.69 23.31 5.35 o 7 9 0 30.95 43.96 23.21 o 8 9 0 14.62 19.97 31.70 o 9 9 0 0.06 26.02 17.77 o 10 9 0 0.39 18.09 16.32 o 11 9 0 39.43 40.10 16.80 o 0 10 0 11.26 23.81 13.07 o 1 10 0 61.50 56.73 14.11 o 2 10 0 227.79 234.50 18.71 o 3 10 0 98.49 106.07 13.59 o 4 10 0 7.58 15.01 12.71 o 5 10 0 344.55 315.26 37.31 o 6 10 0 4.54 30.01 12.98 o 7 10 0 5.82 18.55 17.69 o 8 10 0 13.59 37.03 11.96 o 9 10 0 2.33 36.23 32.46 o 10 10 0 30.71 28.51 13.35 o 1 11 0 166.89 168.62 25.90 o 2 11 0 593.01 530.24 26.90 o 3 11 0 105.27 104.59 15.54 o 4 11 0 285.17 272.91 22.11 o 5 11 0 0.51 2.87 13.12 o 6 11 0 373.94 351.76 46.75 o 7 11 0 3.48 18.36 9.54 o 8 11 0 31.72 31.22 16.61 o 9 11 0 79.49 86.37 31.86 o 10 11 0 9.17 36.87 19.21 o 0 12 0 49.17 31.82 16.03 o 1 12 0 112.71 83.55 17.14 o 2 12 0 663.24 731.28 38.08 o 3 12 0 407.28 387.27 27.47 o 4 12 0 111.78 76.97 18.79 o 5 12 0 674.09 629.48 47.89 o 6 12 0 15.25 22.69 7.12 o 7 12 0 352.90 314.62 27.11 o 8 12 0 88.95 110.37 86.88 o 9 12 0 21.05 43.57 20.68 o 1 13 0 2470.36 2498.72 70.46 o 2 13 0 309.73 299.66 26.64 o 3 13 0 242.24 317.44 34.58 o 4 13 0 380.39 387.10 25.01 o 5 13 0 4.30 37.74 20.27 o 6 13 0 704.40 757.47 52.05 o 7 13 0 1.88 -1.92 12.12 o 8 13 0 139.79 103.14 32.47 o 9 13 0 138.65 114.38 34.30 o 0 14 0 2629.31 2666.82 108.65 o 1 14 0 152.32 102.94 23.54 o 2 14 0 372.83 343.88 31.92 o 3 14 0 234.19 229.15 24.73 o 4 14 0 60.01 53.20 16.99 o 5 14 0 338.08 361.96 37.11 o 6 14 0 8.09 18.09 11.07 o 7 14 0 246.86 339.91 56.93 o 8 14 0 93.71 110.83 35.51 o 1 15 0 865.10 937.52 44.92 o 2 15 0 226.04 208.86 21.85 o 3 15 0 102.79 24.69 18.61 o 4 15 0 335.15 321.24 48.87 o 5 15 0 10.06 22.08 12.17 o 6 15 0 399.42 423.16 35.85 o 7 15 0 28.23 39.07 18.74 o 0 16 0 726.32 743.98 110.19 o 1 16 0 67.23 59.91 16.78 o 2 16 0 571.92 594.06 39.38 o 3 16 0 122.02 66.83 37.36 o 4 16 0 48.04 55.38 18.46 o 5 16 0 465.45 466.32 41.82 o 6 16 0 0.14 44.11 21.10 o 7 16 0 184.63 154.23 79.63 o 1 17 0 299.95 335.88 49.33 o 2 17 0 115.92 63.84 34.58 o 3 17 0 178.71 195.31 30.68 o 4 17 0 188.68 191.94 36.35 o 5 17 0 33.32 69.69 22.92 o 6 17 0 190.31 159.66 67.41 o 0 18 0 170.90 112.92 31.13 o 1 18 0 13.92 37.51 15.55 o 2 18 0 222.45 229.55 38.90 o 3 18 0 133.75 141.46 37.52 o 4 18 0 68.62 87.79 22.31 o 1 19 0 227.45 189.55 53.86 o 2 19 0 77.25 79.45 18.27 o -11 1 1 54.98 40.71 33.03 o -10 1 1 96.55 79.84 10.50 o -9 1 1 58.40 32.59 12.24 o -8 1 1 178.90 188.01 16.81 o -7 1 1 1675.72 1598.30 37.06 o -6 1 1 965.57 930.99 22.58 o -5 1 1 2010.02 2127.43 20.90 o -4 1 1 147.54 117.96 7.47 o -3 1 1 181.48 151.30 6.04 o -2 1 1 490.30 567.10 8.87 o 1 1 1 5484.76 5466.84 23.77 o 2 1 1 1036.44 1025.25 13.45 o 3 1 1 442.45 463.59 10.92 o 4 1 1 2877.50 2834.59 29.06 o 5 1 1 3261.32 3181.34 35.95 o 6 1 1 5.05 28.50 9.09 o 7 1 1 3.78 19.58 8.30 o 8 1 1 1.93 18.66 17.14 o 9 1 1 7.18 22.58 6.93 o 10 1 1 4.79 26.14 9.53 o 11 1 1 18.11 18.59 8.05 o -11 2 1 278.51 274.02 45.23 o -10 2 1 126.43 99.97 19.55 o -9 2 1 657.62 668.05 38.27 o -8 2 1 120.60 122.96 18.95 o -7 2 1 146.85 125.60 12.38 o -6 2 1 3955.93 4038.69 47.04 o -5 2 1 664.38 623.34 14.88 o -4 2 1 332.67 299.82 8.79 o -3 2 1 274.01 296.91 7.85 o -2 2 1 7614.42 7493.11 32.01 o -1 2 1 90.17 85.77 3.66 o 1 2 1 2094.19 1983.72 16.16 o 2 2 1 2082.86 2118.44 19.05 o 3 2 1 110.41 110.38 6.53 o 4 2 1 3476.56 3473.81 41.61 o 5 2 1 299.03 312.51 13.04 o 6 2 1 1425.54 1429.55 33.91 o 7 2 1 185.07 164.68 20.57 o 8 2 1 3.77 25.81 8.70 o 9 2 1 339.94 334.25 35.15 o 10 2 1 139.97 60.17 20.18 o 11 2 1 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7 1 9041.87 9637.75 137.50 o -4 7 1 27.75 39.04 7.46 o -3 7 1 489.60 353.31 11.23 o -2 7 1 6385.49 6188.40 91.11 o -1 7 1 670.70 657.12 25.97 o 0 7 1 19862.72 20155.39 156.98 o 1 7 1 1346.80 1216.75 30.85 o 2 7 1 1991.69 1938.52 43.73 o 3 7 1 2241.87 2109.01 30.10 o 4 7 1 437.37 365.75 16.94 o 5 7 1 3151.08 3328.88 47.18 o 6 7 1 35.35 31.66 8.23 o 7 7 1 4733.33 5120.17 79.14 o 8 7 1 278.25 285.21 36.51 o 9 7 1 1404.90 1436.16 57.65 o 10 7 1 408.92 464.34 71.04 o 11 7 1 10.80 37.94 14.13 o -11 8 1 610.03 529.13 56.23 o -10 8 1 178.95 141.63 39.56 o -9 8 1 545.47 542.73 59.81 o -8 8 1 1865.93 2015.62 66.47 o -7 8 1 145.03 145.62 24.41 o -6 8 1 3362.70 3525.58 108.56 o -5 8 1 513.41 508.41 32.37 o -4 8 1 3958.43 3986.88 37.50 o -3 8 1 3086.65 2942.61 45.12 o -2 8 1 621.95 666.48 36.84 o -1 8 1 11472.20 11750.03 94.02 o 0 8 1 93.40 115.64 14.83 o 1 8 1 16178.33 16201.37 94.81 o 2 8 1 2558.27 2408.24 34.11 o 3 8 1 825.94 850.83 22.91 o 4 8 1 4316.64 4514.88 94.70 o 5 8 1 67.16 57.63 9.26 o 6 8 1 2842.19 3086.78 58.47 o 7 8 1 576.95 616.89 42.90 o 8 8 1 1584.60 1674.13 91.82 o 9 8 1 763.36 765.03 71.62 o 10 8 1 119.74 130.72 35.49 o 11 8 1 442.02 383.87 98.73 o -11 9 1 38.31 33.01 23.19 o -10 9 1 343.22 250.52 48.46 o -9 9 1 464.69 573.55 83.45 o -8 9 1 295.76 268.45 28.41 o -7 9 1 1535.09 1530.60 102.00 o -6 9 1 276.74 288.13 46.58 o -5 9 1 3737.00 4008.49 49.88 o -4 9 1 1029.83 1009.83 37.39 o -3 9 1 738.39 646.19 24.19 o -2 9 1 5656.58 6118.40 129.05 o -1 9 1 831.78 719.62 22.72 o 0 9 1 11666.10 11838.72 89.42 o 1 9 1 1243.28 1201.01 32.33 o 2 9 1 5242.89 5596.83 67.33 o 3 9 1 4352.50 4384.34 80.65 o 4 9 1 390.22 375.23 21.10 o 5 9 1 2951.19 3110.16 79.92 o 6 9 1 8.03 14.90 21.24 o 7 9 1 1863.61 2011.79 66.82 o 8 9 1 391.56 373.83 36.32 o 9 9 1 388.15 443.52 51.37 o 10 9 1 336.94 365.88 68.36 o -10 10 1 128.20 111.05 29.82 o -9 10 1 365.88 447.38 48.35 o -8 10 1 971.60 1023.60 94.92 o -7 10 1 5.25 16.35 9.42 o -6 10 1 2681.11 2882.13 90.72 o -5 10 1 120.82 129.10 11.40 o -4 10 1 2061.21 2048.93 46.84 o -3 10 1 882.48 989.02 32.74 o -2 10 1 325.23 297.43 21.42 o -1 10 1 8931.29 9438.40 114.10 o 0 10 1 23.96 32.59 14.13 o 1 10 1 6122.27 6851.97 92.41 o 2 10 1 1545.53 1608.77 36.96 o 3 10 1 1368.20 1397.45 53.30 o 4 10 1 1839.53 1790.02 52.15 o 5 10 1 12.86 34.32 12.92 o 6 10 1 3072.93 3296.87 138.53 o 7 10 1 59.02 72.89 14.67 o 8 10 1 337.96 351.27 32.47 o 9 10 1 535.19 540.00 60.03 o 10 10 1 52.97 59.46 19.27 o -10 11 1 215.89 222.63 53.87 o -9 11 1 151.37 51.18 50.79 o -8 11 1 171.40 151.40 34.35 o -7 11 1 1306.22 1477.92 94.17 o -6 11 1 0.08 25.81 9.22 o -5 11 1 1600.88 1591.77 56.48 o -4 11 1 1030.98 1139.75 50.40 o -3 11 1 2003.33 2153.78 72.63 o -2 11 1 2345.09 2550.01 48.12 o -1 11 1 33.95 22.54 6.74 o 0 11 1 5993.61 6240.92 114.95 o 1 11 1 177.35 184.05 19.28 o 2 11 1 2452.29 2596.72 60.89 o 3 11 1 1069.78 1088.84 35.85 o 4 11 1 358.62 370.49 38.66 o 5 11 1 824.36 824.33 49.78 o 6 11 1 0.68 31.72 14.41 o 7 11 1 965.15 1153.43 75.42 o 8 11 1 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