#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/19/2221982.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_2221982_Fobs loop_ _publ_author_name 'Duan, Wenzeng' 'Sun, Junshan' 'Ma, Yudao' 'Wu, Rentao' _publ_section_title ; Bis(2,2'-bipyridyl-\k^2^N,N')(nitrato-\k^2^O,O')(trifluoroacetato-\kO)cadmium(II) ; _journal_coeditor_code CV2556 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m635 _journal_volume 65 _journal_year 2009 _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 93.568 _cell_angle_gamma 90.000 _cell_length_a 14.9327 _cell_length_b 9.6613 _cell_length_c 15.9859 _exptl_crystal_F_000 1192.00 _reflns_d_resolution_high 0.8394 _[local]_cod_data_source_file cv2556Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 123 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 321.45 _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 1 0 0 349.28 -2.40 1.60 o 2 0 0 47687.22 48849.55 618.60 o 3 0 0 7652.82 8508.65 127.12 o 4 0 0 22967.35 23546.14 218.26 o 5 0 0 1501.60 1694.64 35.75 o 6 0 0 19224.87 21074.79 210.46 o 7 0 0 3342.91 3345.44 60.71 o 8 0 0 10141.40 10198.11 129.87 o 9 0 0 18652.26 19354.97 308.98 o 10 0 0 1401.73 1435.11 45.54 o 11 0 0 3090.01 3022.33 61.33 o 12 0 0 1086.50 1135.12 40.59 o 13 0 0 1779.57 2454.16 79.15 o 14 0 0 124.40 166.83 46.68 o 15 0 0 1048.79 1197.68 96.03 o 16 0 0 11.45 -1.82 34.50 o 17 0 0 613.11 612.98 84.91 o 1 1 0 67.67 35.74 19.33 o 2 1 0 2919.23 2718.37 36.47 o 3 1 0 7200.73 7459.13 194.95 o 4 1 0 5122.14 4878.59 40.16 o 5 1 0 268.78 235.95 11.07 o 6 1 0 2495.38 2763.27 37.33 o 7 1 0 3205.82 3227.70 48.69 o 8 1 0 7.05 14.09 6.73 o 9 1 0 464.33 550.88 18.86 o 10 1 0 319.53 327.66 21.31 o 11 1 0 32.10 50.54 10.55 o 12 1 0 246.69 212.29 19.49 o 13 1 0 1.18 3.45 14.11 o 14 1 0 148.17 94.24 36.00 o 15 1 0 0.01 1.08 21.08 o 16 1 0 22.19 13.51 31.72 o 17 1 0 10.93 24.27 27.93 o 0 2 0 46295.47 43829.80 554.83 o 1 2 0 2444.01 2484.47 39.37 o 2 2 0 82219.68 83017.89 606.79 o 3 2 0 8066.82 8560.45 70.13 o 4 2 0 7279.07 7052.66 63.32 o 5 2 0 6928.04 7231.28 67.18 o 6 2 0 10054.85 10752.24 107.10 o 7 2 0 5707.70 5016.81 58.33 o 8 2 0 3712.54 4202.27 55.24 o 9 2 0 4597.00 4042.66 49.26 o 10 2 0 4342.45 4685.35 49.42 o 11 2 0 1327.44 1046.93 38.89 o 12 2 0 4.20 -0.90 11.96 o 13 2 0 1092.41 843.45 39.54 o 14 2 0 253.86 239.56 27.66 o 15 2 0 579.20 608.77 50.71 o 16 2 0 82.92 122.45 34.12 o 17 2 0 451.38 461.18 54.03 o 1 3 0 1329.45 1085.72 29.44 o 2 3 0 486.28 340.28 11.96 o 3 3 0 4993.62 5896.65 57.60 o 4 3 0 355.83 286.32 13.61 o 5 3 0 1321.89 1553.99 29.05 o 6 3 0 3060.60 3200.51 44.76 o 7 3 0 27.11 26.15 8.64 o 8 3 0 118.64 102.08 12.17 o 9 3 0 576.07 394.56 25.53 o 10 3 0 51.31 51.37 14.67 o 11 3 0 55.00 46.03 15.33 o 12 3 0 987.43 927.64 47.12 o 13 3 0 133.47 136.79 23.44 o 14 3 0 61.64 32.09 18.96 o 15 3 0 0.04 -1.03 17.45 o 16 3 0 8.44 48.09 27.64 o 17 3 0 2.69 -10.47 43.90 o 0 4 0 23933.74 23035.84 229.40 o 1 4 0 136.30 220.01 12.11 o 2 4 0 15811.20 14782.51 113.44 o 3 4 0 2563.14 2431.87 34.03 o 4 4 0 21338.85 22528.83 142.98 o 5 4 0 4518.17 4619.22 71.14 o 6 4 0 1758.84 1990.48 36.45 o 7 4 0 3332.34 3214.35 48.91 o 8 4 0 3539.80 3557.62 66.15 o 9 4 0 711.54 509.72 28.94 o 10 4 0 2384.06 2604.30 61.69 o 11 4 0 1496.40 1222.07 45.09 o 12 4 0 390.65 321.81 28.98 o 13 4 0 1457.82 1367.88 50.94 o 14 4 0 93.95 118.93 23.63 o 15 4 0 387.18 381.59 36.14 o 16 4 0 11.87 -12.44 23.74 o 1 5 0 8119.99 7971.86 93.59 o 2 5 0 15.70 12.74 8.31 o 3 5 0 2883.76 3138.96 47.76 o 4 5 0 171.60 283.39 14.31 o 5 5 0 876.23 1364.22 24.84 o 6 5 0 550.52 584.90 22.80 o 7 5 0 2179.98 2132.77 50.84 o 8 5 0 685.87 708.55 32.62 o 9 5 0 133.29 50.26 15.06 o 10 5 0 295.59 251.02 35.96 o 11 5 0 191.54 79.01 19.08 o 12 5 0 859.06 896.74 79.02 o 13 5 0 60.78 54.78 26.72 o 14 5 0 178.27 233.20 43.90 o 15 5 0 23.14 -10.32 21.92 o 0 6 0 5991.44 6089.95 100.37 o 1 6 0 102.02 102.39 16.43 o 2 6 0 4278.48 4363.18 57.81 o 3 6 0 25.16 18.18 9.13 o 4 6 0 4659.63 4851.49 60.01 o 5 6 0 146.59 95.75 19.70 o 6 6 0 2211.67 2171.23 102.28 o 7 6 0 333.72 323.77 24.52 o 8 6 0 473.98 319.05 43.40 o 9 6 0 327.97 349.90 36.78 o 10 6 0 297.48 172.79 22.98 o 11 6 0 153.44 104.15 27.44 o 12 6 0 455.39 307.59 64.84 o 13 6 0 447.73 467.38 63.07 o 14 6 0 74.98 69.06 37.01 o 15 6 0 155.23 164.53 91.22 o 1 7 0 674.00 472.96 23.03 o 2 7 0 103.02 160.89 15.97 o 3 7 0 295.87 478.31 22.71 o 4 7 0 296.96 367.92 48.09 o 5 7 0 567.13 555.82 55.27 o 6 7 0 308.74 312.59 46.84 o 7 7 0 461.74 386.65 38.77 o 8 7 0 143.11 111.33 27.45 o 9 7 0 392.27 362.93 64.89 o 10 7 0 324.11 361.65 44.11 o 11 7 0 59.47 15.11 23.67 o 12 7 0 37.23 14.49 32.04 o 13 7 0 86.13 60.28 33.27 o 14 7 0 182.99 118.58 37.22 o 0 8 0 400.70 360.64 32.53 o 1 8 0 86.04 135.02 17.25 o 2 8 0 2020.83 2110.03 46.23 o 3 8 0 418.73 428.31 48.34 o 4 8 0 2016.78 2117.49 76.89 o 5 8 0 189.54 161.66 39.04 o 6 8 0 696.73 684.68 98.37 o 7 8 0 336.90 458.55 53.99 o 8 8 0 527.23 544.79 49.44 o 9 8 0 199.00 247.30 48.81 o 10 8 0 313.78 258.83 53.30 o 11 8 0 125.65 136.08 35.09 o 12 8 0 26.40 30.56 30.16 o 1 9 0 910.77 913.09 40.60 o 2 9 0 3.86 9.59 18.94 o 3 9 0 880.27 829.17 51.93 o 4 9 0 54.94 63.26 24.19 o 5 9 0 531.39 568.60 48.87 o 6 9 0 113.77 98.50 28.89 o 7 9 0 93.69 126.01 31.83 o 8 9 0 296.87 343.62 44.84 o 9 9 0 155.10 136.74 34.80 o 10 9 0 127.63 123.72 33.98 o 11 9 0 127.85 114.22 34.00 o 0 10 0 891.79 898.92 75.94 o 1 10 0 1.74 -0.02 16.14 o 2 10 0 303.07 313.51 64.99 o 3 10 0 74.54 52.16 24.56 o 4 10 0 196.40 181.17 40.37 o 5 10 0 8.71 7.43 23.30 o 6 10 0 103.45 116.19 32.04 o 7 10 0 16.15 33.23 25.56 o 8 10 0 53.17 20.43 27.79 o 1 11 0 398.64 329.19 63.23 o 2 11 0 69.81 76.37 44.11 o 3 11 0 240.37 205.10 44.97 o 4 11 0 47.38 70.08 48.87 o 5 11 0 142.69 213.59 38.82 o -17 1 1 197.66 217.17 42.52 o -16 1 1 257.35 257.86 63.55 o -15 1 1 1145.34 1066.15 61.81 o -14 1 1 199.07 243.77 27.61 o -13 1 1 3409.08 3004.17 69.37 o -12 1 1 581.56 562.18 21.27 o -11 1 1 4332.51 4327.86 63.86 o -10 1 1 612.06 601.45 21.21 o -9 1 1 6696.93 7806.90 84.02 o -8 1 1 288.27 265.87 15.36 o -7 1 1 16397.77 16823.44 133.67 o -6 1 1 182.99 324.99 11.10 o -5 1 1 27860.42 27289.00 294.42 o -4 1 1 274.43 274.22 9.82 o -3 1 1 85605.47 85617.99 1022.01 o -2 1 1 482.50 713.75 37.81 o -1 1 1 40903.71 41879.59 375.66 o 0 1 1 15329.22 17120.78 196.07 o 1 1 1 26533.36 28047.60 267.27 o 2 1 1 35.61 17.41 7.80 o 3 1 1 957.49 1000.02 12.18 o 4 1 1 786.11 829.46 16.24 o 5 1 1 7016.02 7158.58 63.39 o 6 1 1 36036.46 36014.66 211.57 o 7 1 1 3536.77 4217.12 46.43 o 8 1 1 8775.98 8253.69 71.05 o 9 1 1 102.99 120.67 10.90 o 10 1 1 3699.84 3646.63 47.57 o 11 1 1 24.50 4.97 10.30 o 12 1 1 2557.22 2384.30 58.09 o 13 1 1 4.21 14.75 16.53 o 14 1 1 2342.64 2479.00 71.41 o 15 1 1 30.63 13.98 32.20 o 16 1 1 882.49 955.77 127.05 o 17 1 1 107.91 38.93 29.53 o -17 2 1 42.02 32.36 30.14 o -16 2 1 19.78 13.66 26.91 o -15 2 1 97.19 33.22 19.01 o -14 2 1 10.46 30.66 17.12 o -13 2 1 38.51 35.08 16.79 o -12 2 1 349.24 361.61 28.10 o -11 2 1 16.02 17.84 12.86 o -10 2 1 9.20 29.15 10.29 o -9 2 1 94.21 71.95 11.60 o -8 2 1 235.83 226.40 14.93 o -7 2 1 4.15 21.75 7.77 o -6 2 1 1898.51 1901.44 32.49 o -5 2 1 152.21 220.20 11.89 o -4 2 1 4567.14 4924.95 52.72 o -3 2 1 23343.51 24056.37 279.82 o -2 2 1 7011.26 6992.22 85.96 o -1 2 1 5058.40 5081.43 54.45 o 0 2 1 1570.03 1341.24 22.61 o 1 2 1 719.59 810.29 15.15 o 2 2 1 999.57 1081.91 17.44 o 3 2 1 2424.25 2677.62 38.18 o 4 2 1 5.05 15.96 5.97 o 5 2 1 3179.61 3127.94 50.83 o 6 2 1 1486.81 1790.36 29.14 o 7 2 1 0.57 37.47 6.84 o 8 2 1 172.36 282.98 13.12 o 9 2 1 99.00 139.97 9.76 o 10 2 1 126.34 74.12 15.26 o 11 2 1 2.08 -2.61 11.56 o 12 2 1 4.18 24.07 14.48 o 13 2 1 67.46 18.80 20.92 o 14 2 1 8.96 28.77 23.64 o 15 2 1 106.00 51.44 27.47 o 16 2 1 5.27 10.83 27.13 o 17 2 1 10.11 30.35 29.41 o -17 3 1 248.83 301.74 70.49 o -16 3 1 249.73 123.47 54.47 o -15 3 1 354.83 371.91 55.39 o -14 3 1 393.51 414.74 33.77 o -13 3 1 1479.03 1575.88 53.58 o -12 3 1 1078.78 1072.92 42.92 o -11 3 1 1888.13 2147.99 56.38 o -10 3 1 1.02 27.59 13.08 o -9 3 1 5976.12 7429.18 94.02 o -8 3 1 8.19 9.92 8.44 o -7 3 1 3350.55 4199.93 55.21 o -6 3 1 2411.83 2746.30 41.51 o -5 3 1 22377.78 23315.25 300.91 o -4 3 1 1161.03 1270.44 20.63 o -3 3 1 47583.80 47075.79 345.37 o -2 3 1 3458.99 3607.94 40.41 o -1 3 1 24087.67 23024.61 248.02 o 0 3 1 2518.00 2894.44 34.65 o 1 3 1 11651.08 10937.34 93.33 o 2 3 1 2616.90 2893.12 82.67 o 3 3 1 22683.66 22337.99 189.92 o 4 3 1 27395.64 29062.29 199.01 o 5 3 1 2994.45 3200.09 40.73 o 6 3 1 3959.75 3552.64 45.59 o 7 3 1 3495.79 3293.29 45.77 o 8 3 1 6294.39 5459.54 64.53 o 9 3 1 1283.49 1341.62 49.94 o 10 3 1 4020.77 3375.16 68.69 o 11 3 1 2.65 5.34 18.55 o 12 3 1 1682.45 1359.24 60.74 o 13 3 1 547.43 773.38 39.43 o 14 3 1 1948.21 2104.87 66.18 o 15 3 1 0.17 6.78 21.74 o 16 3 1 819.40 863.28 68.94 o 17 3 1 82.41 104.26 34.89 o -16 4 1 8.32 47.45 27.83 o -15 4 1 60.83 79.11 29.05 o -14 4 1 185.46 126.44 41.12 o -13 4 1 3.68 19.41 16.77 o -12 4 1 1118.76 969.88 42.36 o -11 4 1 207.10 188.11 22.99 o -10 4 1 1136.02 781.42 35.63 o -9 4 1 55.93 23.09 11.90 o -8 4 1 358.82 521.63 23.03 o -7 4 1 828.63 778.16 25.79 o -6 4 1 6058.28 7044.18 63.27 o -5 4 1 3.31 16.33 6.08 o -4 4 1 63.20 26.89 6.80 o -3 4 1 3287.78 2549.08 36.43 o -2 4 1 2758.22 2167.20 33.90 o -1 4 1 2455.74 2325.61 34.57 o 0 4 1 2273.87 2045.22 33.24 o 1 4 1 46.52 167.07 11.10 o 2 4 1 4177.72 4987.48 52.15 o 3 4 1 58.52 63.14 7.65 o 4 4 1 1583.42 1221.85 31.26 o 5 4 1 1055.38 1009.98 40.56 o 6 4 1 295.76 222.98 13.91 o 7 4 1 1063.00 1311.00 36.10 o 8 4 1 14.54 35.88 12.63 o 9 4 1 135.06 136.59 19.04 o 10 4 1 532.14 438.72 29.33 o 11 4 1 1015.06 1279.09 46.48 o 12 4 1 7.27 17.93 16.75 o 13 4 1 307.84 425.50 46.13 o 14 4 1 15.17 16.35 20.26 o 15 4 1 57.97 67.03 21.89 o 16 4 1 0.06 -6.46 24.62 o -16 5 1 116.62 106.26 48.55 o -15 5 1 263.49 187.14 36.95 o -14 5 1 59.83 73.72 28.81 o -13 5 1 450.75 411.68 89.24 o -12 5 1 31.11 35.29 25.01 o -11 5 1 2470.38 2420.32 62.86 o -10 5 1 660.60 512.96 38.68 o -9 5 1 954.00 1181.57 53.20 o -8 5 1 1276.23 1130.04 38.27 o -7 5 1 6769.76 7247.01 128.31 o -6 5 1 51.70 98.63 17.76 o -5 5 1 6066.28 6261.36 64.77 o -4 5 1 47.79 47.27 8.75 o -3 5 1 5474.13 4756.29 57.51 o -2 5 1 543.92 582.68 20.17 o -1 5 1 8817.51 8114.99 79.51 o 0 5 1 1540.44 1621.51 31.87 o 1 5 1 12866.54 13724.79 113.84 o 2 5 1 2005.18 1621.37 34.95 o 3 5 1 1018.62 923.64 31.82 o 4 5 1 1563.49 1492.99 27.29 o 5 5 1 5329.05 4599.34 58.08 o 6 5 1 4118.38 4189.12 55.61 o 7 5 1 1110.73 926.35 34.42 o 8 5 1 2077.45 1853.30 49.87 o 9 5 1 9.93 13.73 15.55 o 10 5 1 3120.27 3116.45 118.08 o 11 5 1 106.10 185.93 27.41 o 12 5 1 1020.00 1126.61 46.88 o 13 5 1 4.00 -8.38 15.88 o 14 5 1 628.92 715.27 43.53 o 15 5 1 0.91 9.05 25.14 o -15 6 1 89.05 111.21 34.90 o -14 6 1 176.36 129.59 35.25 o -13 6 1 3.96 -7.58 22.92 o -12 6 1 75.27 30.57 29.64 o -11 6 1 154.74 77.77 26.60 o -10 6 1 27.23 18.05 20.98 o -9 6 1 252.94 160.16 30.06 o -8 6 1 1908.80 1921.03 51.20 o -7 6 1 6.35 12.91 11.36 o -6 6 1 969.51 1205.63 68.57 o -5 6 1 400.29 261.06 16.46 o -4 6 1 1530.73 1407.71 34.90 o -3 6 1 1.62 2.27 8.13 o -2 6 1 1161.44 926.52 26.77 o -1 6 1 297.37 324.67 18.04 o 0 6 1 2317.82 2229.29 41.01 o 1 6 1 714.74 977.08 28.74 o 2 6 1 286.01 377.55 22.27 o 3 6 1 38.24 44.37 16.60 o 4 6 1 261.76 485.89 28.98 o 5 6 1 970.94 929.07 33.24 o 6 6 1 381.21 462.94 27.44 o 7 6 1 1470.69 1567.59 46.64 o 8 6 1 710.95 557.54 32.87 o 9 6 1 567.26 481.94 31.78 o 10 6 1 78.80 50.11 29.50 o 11 6 1 67.46 80.29 20.00 o 12 6 1 29.96 28.97 17.75 o 13 6 1 186.40 161.60 34.63 o 14 6 1 0.12 7.79 24.54 o 15 6 1 210.66 184.91 45.13 o -14 7 1 59.52 70.31 34.73 o -13 7 1 317.81 365.25 48.45 o -12 7 1 15.69 2.22 24.20 o -11 7 1 301.53 258.87 63.13 o -10 7 1 22.94 3.67 20.41 o -9 7 1 1677.88 1688.39 93.47 o -8 7 1 144.85 38.52 39.04 o -7 7 1 1395.12 1517.42 64.87 o -6 7 1 15.13 45.60 20.50 o -5 7 1 2441.62 2106.48 54.08 o -4 7 1 58.87 47.39 23.55 o -3 7 1 3904.05 3613.11 55.78 o -2 7 1 36.74 55.20 15.95 o -1 7 1 4435.34 4860.34 66.95 o 0 7 1 892.66 909.44 36.69 o 1 7 1 2022.86 2498.26 48.68 o 2 7 1 1643.38 1527.66 35.99 o 3 7 1 876.32 932.76 44.29 o 4 7 1 1709.71 1530.40 68.23 o 5 7 1 622.36 501.66 40.32 o 6 7 1 550.38 523.49 41.94 o 7 7 1 428.30 276.34 34.31 o 8 7 1 842.28 969.85 40.49 o 9 7 1 106.21 78.25 30.14 o 10 7 1 1193.69 1394.54 64.03 o 11 7 1 29.43 18.71 28.79 o 12 7 1 244.42 290.25 43.66 o 13 7 1 3.51 -17.05 23.39 o 14 7 1 294.12 305.61 46.26 o -12 8 1 240.14 222.53 44.06 o -11 8 1 117.29 66.12 29.74 o -10 8 1 340.54 359.72 45.31 o -9 8 1 4.45 -1.04 34.93 o -8 8 1 567.98 593.37 51.72 o -7 8 1 8.93 21.90 22.74 o -6 8 1 349.36 324.24 38.67 o -5 8 1 18.63 1.66 19.07 o -4 8 1 806.83 849.24 73.57 o -3 8 1 192.56 310.08 58.35 o -2 8 1 2479.32 2518.92 50.35 o -1 8 1 33.14 65.91 14.64 o 0 8 1 585.42 627.35 27.76 o 1 8 1 1387.13 1691.87 41.35 o 2 8 1 971.29 1096.86 42.17 o 3 8 1 683.78 922.59 39.53 o 4 8 1 252.37 259.63 68.57 o 5 8 1 435.41 464.37 41.46 o 6 8 1 373.32 327.98 39.28 o 7 8 1 754.37 715.03 52.54 o 8 8 1 145.42 137.10 36.42 o 9 8 1 428.19 481.57 83.85 o 10 8 1 27.47 30.82 24.50 o 11 8 1 477.58 496.32 54.23 o 12 8 1 6.67 19.45 27.04 o -11 9 1 178.85 195.47 41.00 o -10 9 1 0.49 15.70 25.20 o -9 9 1 220.80 181.62 36.70 o -8 9 1 4.27 14.16 29.48 o -7 9 1 440.66 378.11 47.05 o -6 9 1 6.82 24.45 22.57 o -5 9 1 466.06 462.56 44.28 o -4 9 1 430.54 416.29 44.22 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