#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:07:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180966 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/46/2204683.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_2204683_Fobs loop_ _publ_author_name 'Huang, Ling' 'Tang, Shi-Hua' 'Fang, Xiao-Niu' 'Zeng, Xi-Rui' _publ_section_title ; [2,6-Bis(2-pyridylamino)pyridine]dichlorocadmium(II) ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1963 _journal_page_last m1965 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.644 _cell_angle_gamma 90.000 _cell_length_a 7.7545 _cell_length_b 23.8945 _cell_length_c 9.4462 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file fl6135Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ic8299 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 219.53 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 1297.99 1484.27 30.11 o 4 0 0 7877.45 8083.37 65.74 o 6 0 0 1412.26 1415.44 35.32 o 8 0 0 95.35 98.87 23.03 o 1 1 0 7549.37 7895.48 43.97 o 2 1 0 3.46 3.16 3.43 o 3 1 0 10019.57 9758.87 56.38 o 4 1 0 6249.99 6191.70 44.04 o 5 1 0 3574.78 3570.36 33.71 o 6 1 0 2098.63 2013.39 36.77 o 7 1 0 622.20 647.96 21.39 o 8 1 0 144.64 156.04 17.47 o 9 1 0 6.01 -14.34 18.68 o 1 2 0 32905.46 32260.37 278.85 o 2 2 0 14541.12 15480.10 63.13 o 3 2 0 6433.84 6411.32 47.18 o 4 2 0 95.96 107.63 9.09 o 5 2 0 49.06 68.49 10.33 o 6 2 0 185.67 211.64 14.16 o 7 2 0 867.52 847.56 22.87 o 8 2 0 238.58 207.56 18.00 o 9 2 0 290.26 270.72 22.51 o 1 3 0 4165.83 4150.71 18.73 o 2 3 0 22323.27 23608.84 62.50 o 3 3 0 2640.96 2573.19 16.68 o 4 3 0 3932.16 3682.09 63.95 o 5 3 0 2602.10 2495.33 28.32 o 6 3 0 2434.49 2355.55 30.83 o 7 3 0 601.70 630.15 23.39 o 8 3 0 106.64 132.01 17.52 o 9 3 0 5.12 -23.11 18.57 o 0 4 0 14331.82 14083.01 293.85 o 1 4 0 1689.51 1816.27 18.16 o 2 4 0 18384.74 18328.50 144.20 o 3 4 0 764.43 793.13 9.92 o 4 4 0 1052.17 995.76 12.77 o 5 4 0 121.25 122.93 11.08 o 6 4 0 774.57 765.35 19.65 o 7 4 0 300.58 301.92 17.09 o 8 4 0 243.34 235.99 19.02 o 9 4 0 5.22 23.21 19.43 o 1 5 0 4652.79 4931.95 72.23 o 2 5 0 602.10 675.04 12.25 o 3 5 0 14695.75 14844.86 51.19 o 4 5 0 1109.14 1095.09 13.42 o 5 5 0 3683.13 3630.20 32.63 o 6 5 0 861.30 853.72 20.73 o 7 5 0 641.89 610.25 20.45 o 8 5 0 303.54 309.26 20.33 o 9 5 0 22.62 32.80 19.84 o 0 6 0 1360.87 1411.32 13.10 o 1 6 0 10862.42 10392.05 61.34 o 2 6 0 5562.78 5711.25 41.77 o 3 6 0 7744.82 7792.52 54.76 o 4 6 0 1042.86 978.18 12.97 o 5 6 0 356.77 400.23 13.73 o 6 6 0 3.86 25.60 14.80 o 7 6 0 355.10 332.36 18.20 o 8 6 0 153.65 163.47 18.78 o 9 6 0 145.23 163.23 22.81 o 1 7 0 858.17 831.24 9.19 o 2 7 0 9083.45 9080.58 61.52 o 3 7 0 5500.76 5924.25 63.27 o 4 7 0 6097.73 6079.84 54.70 o 5 7 0 1.74 -5.30 7.71 o 6 7 0 2585.20 2524.11 28.82 o 7 7 0 1006.04 984.91 24.37 o 8 7 0 153.20 174.52 18.81 o 9 7 0 21.93 25.95 21.15 o 0 8 0 2884.06 2815.11 34.50 o 1 8 0 4276.73 4286.35 27.03 o 2 8 0 18950.32 18983.03 76.78 o 3 8 0 203.26 212.21 8.72 o 4 8 0 157.65 161.04 8.16 o 5 8 0 200.65 210.86 10.09 o 6 8 0 257.36 251.96 13.53 o 7 8 0 72.03 81.95 14.78 o 8 8 0 822.92 769.36 26.73 o 9 8 0 7.00 -9.72 21.50 o 1 9 0 8439.38 8465.84 69.09 o 2 9 0 21.52 16.12 7.83 o 3 9 0 648.82 646.28 11.94 o 4 9 0 13.28 5.98 6.78 o 5 9 0 9987.65 10052.15 46.41 o 6 9 0 257.39 265.67 13.98 o 7 9 0 487.12 492.37 20.62 o 8 9 0 121.91 142.50 19.77 o 0 10 0 7371.79 7752.88 56.31 o 1 10 0 16836.40 17382.47 95.18 o 2 10 0 882.39 862.67 12.23 o 3 10 0 523.11 464.60 10.91 o 4 10 0 2.98 3.52 6.99 o 5 10 0 1034.66 1059.40 23.43 o 6 10 0 3.77 15.69 12.18 o 7 10 0 1.76 0.58 14.69 o 8 10 0 124.03 132.80 19.01 o 1 11 0 92.17 73.22 9.18 o 2 11 0 1543.53 1691.11 16.19 o 3 11 0 261.37 249.70 11.44 o 4 11 0 1352.79 1294.32 15.55 o 5 11 0 336.91 337.23 11.49 o 6 11 0 1810.31 1779.47 30.23 o 7 11 0 17.54 14.84 16.57 o 8 11 0 239.52 257.55 21.12 o 0 12 0 3110.33 3303.95 27.87 o 1 12 0 4692.10 5122.71 28.13 o 2 12 0 7992.22 7955.35 43.62 o 3 12 0 353.26 330.19 10.98 o 4 12 0 656.63 624.08 13.05 o 5 12 0 323.66 301.87 11.50 o 6 12 0 41.26 53.73 11.19 o 7 12 0 131.92 128.49 16.48 o 8 12 0 333.00 347.86 22.88 o 1 13 0 521.50 511.94 13.56 o 2 13 0 53.82 62.66 9.32 o 3 13 0 1323.07 1373.13 18.30 o 4 13 0 145.19 135.73 9.28 o 5 13 0 1009.77 1025.13 16.66 o 6 13 0 479.54 476.89 14.69 o 7 13 0 827.10 817.57 24.63 o 8 13 0 14.56 18.62 19.54 o 0 14 0 1100.69 1090.70 18.14 o 1 14 0 2964.11 2960.70 20.98 o 2 14 0 424.23 426.21 11.48 o 3 14 0 1462.28 1430.24 17.06 o 4 14 0 837.61 875.20 25.55 o 5 14 0 103.25 109.03 10.57 o 6 14 0 121.70 128.25 12.11 o 7 14 0 88.30 94.61 17.38 o 8 14 0 11.78 28.07 19.26 o 1 15 0 1348.87 1317.12 14.89 o 2 15 0 757.42 783.14 14.28 o 3 15 0 0.50 11.00 9.66 o 4 15 0 1951.26 1968.35 24.55 o 5 15 0 1505.11 1550.38 20.21 o 6 15 0 1758.66 1807.79 23.57 o 7 15 0 0.64 -7.42 16.80 o 8 15 0 285.25 285.46 25.73 o 0 16 0 6598.66 6625.05 75.74 o 1 16 0 502.00 537.93 11.32 o 2 16 0 3879.17 3939.31 34.28 o 3 16 0 677.41 705.08 15.62 o 4 16 0 384.45 403.72 13.39 o 5 16 0 54.56 66.87 10.94 o 6 16 0 5.15 9.48 12.03 o 7 16 0 11.04 23.14 17.32 o 8 16 0 118.12 107.50 23.06 o 1 17 0 149.33 153.92 9.39 o 2 17 0 354.25 338.47 11.67 o 3 17 0 4070.58 4067.27 32.80 o 4 17 0 108.07 136.42 13.18 o 5 17 0 1491.88 1511.51 20.91 o 6 17 0 76.35 90.74 13.45 o 7 17 0 770.81 839.58 49.62 o 0 18 0 3688.47 3777.56 37.16 o 1 18 0 3543.66 3535.40 31.92 o 2 18 0 62.22 68.39 9.83 o 3 18 0 872.25 855.95 17.71 o 4 18 0 1711.06 1702.62 36.36 o 5 18 0 185.77 201.05 12.05 o 6 18 0 74.98 85.87 14.41 o 7 18 0 195.70 200.63 22.04 o 1 19 0 743.90 729.02 14.62 o 2 19 0 1350.45 1341.09 18.66 o 3 19 0 61.48 67.21 12.25 o 4 19 0 2074.71 2097.09 34.96 o 5 19 0 23.73 41.92 12.51 o 6 19 0 1139.85 1284.02 25.14 o 7 19 0 12.20 -0.97 25.13 o 0 20 0 10771.10 10549.55 69.28 o 1 20 0 1310.50 1350.23 18.52 o 2 20 0 300.69 334.40 13.27 o 3 20 0 137.71 149.95 14.31 o 4 20 0 424.90 425.55 19.19 o 5 20 0 42.62 60.54 17.72 o 6 20 0 185.89 224.75 26.14 o 7 20 0 27.48 56.49 28.02 o 1 21 0 807.80 793.20 20.75 o 2 21 0 40.46 45.61 12.35 o 3 21 0 2299.74 2379.36 33.72 o 4 21 0 19.82 7.94 18.29 o 5 21 0 860.56 902.68 30.47 o 6 21 0 22.98 22.52 25.29 o 0 22 0 2913.19 3035.90 85.48 o 1 22 0 2802.23 2574.88 56.14 o 2 22 0 710.58 720.42 25.52 o 3 22 0 1214.13 1189.37 31.55 o 4 22 0 77.62 108.52 21.59 o 5 22 0 26.41 9.64 28.86 o 6 22 0 5.46 -32.81 31.96 o 1 23 0 157.16 241.04 68.95 o 2 23 0 1106.30 1025.33 53.56 o 3 23 0 351.07 395.87 31.69 o 4 23 0 1264.46 1344.20 47.96 o 5 23 0 39.14 37.49 28.88 o 6 23 0 723.07 741.93 70.28 o 0 24 0 5217.66 4850.06 112.45 o 1 24 0 2811.11 2748.23 61.85 o 2 24 0 376.86 396.89 32.50 o 3 24 0 822.94 850.40 42.03 o 4 24 0 146.02 132.80 30.17 o 5 24 0 7.24 27.95 44.64 o 1 25 0 310.45 350.53 30.92 o 2 25 0 134.39 96.58 27.73 o 3 25 0 1498.63 1493.18 51.31 o 4 25 0 0.32 29.41 30.04 o 5 25 0 1381.89 1519.52 98.20 o 0 26 0 2009.47 1911.61 75.98 o 1 26 0 609.50 603.87 37.79 o 2 26 0 1583.19 1608.95 53.18 o 3 26 0 127.91 143.21 30.62 o 4 26 0 34.00 21.97 32.42 o 5 26 0 0.61 22.63 35.44 o 1 27 0 269.72 317.38 34.52 o 2 27 0 1103.92 1116.68 47.75 o 3 27 0 20.76 8.74 29.67 o 4 27 0 881.04 935.63 52.07 o 0 28 0 231.17 257.38 44.64 o 1 28 0 1527.29 1559.10 54.87 o 2 28 0 183.10 157.05 32.91 o 3 28 0 318.82 311.99 37.74 o 4 28 0 52.82 49.15 36.14 o 1 29 0 497.28 506.29 39.99 o 2 29 0 155.81 145.71 35.31 o 3 29 0 305.99 308.73 39.68 o 0 30 0 997.83 1012.41 71.99 o 1 30 0 72.34 100.26 33.61 o 2 30 0 756.44 766.53 47.51 o -9 0 1 51.23 60.50 29.27 o -7 0 1 38.80 38.23 19.58 o -5 0 1 1374.56 1446.35 30.62 o -3 0 1 4255.55 3924.34 27.30 o -1 0 1 48193.29 43690.44 219.12 o 1 0 1 13234.03 13803.35 190.61 o 3 0 1 6058.37 6092.04 50.84 o 5 0 1 2404.29 2341.35 39.22 o 7 0 1 1619.04 1556.56 41.30 o 9 0 1 335.05 448.24 73.41 o -9 1 1 65.61 60.11 19.26 o -8 1 1 364.09 333.77 20.18 o -7 1 1 1494.25 1446.99 27.99 o -6 1 1 226.77 183.13 12.93 o -5 1 1 165.51 148.76 9.27 o -4 1 1 556.50 556.32 9.37 o -3 1 1 4799.77 4946.54 21.99 o -2 1 1 307.31 290.88 6.22 o -1 1 1 3895.99 4107.28 19.72 o 0 1 1 21816.09 20757.37 382.66 o 1 1 1 2855.93 2653.21 25.99 o 2 1 1 6857.82 6700.79 36.35 o 3 1 1 13946.79 14002.55 60.43 o 4 1 1 17525.40 17053.51 82.89 o 5 1 1 778.38 704.99 17.02 o 6 1 1 376.72 377.62 16.12 o 7 1 1 263.45 288.47 17.68 o 8 1 1 4.85 3.10 16.21 o 9 1 1 18.48 43.76 21.20 o -9 2 1 12.38 -5.40 18.41 o -8 2 1 5.27 3.21 15.37 o -7 2 1 6.31 -5.10 12.99 o -6 2 1 32.75 33.11 11.72 o -5 2 1 58.16 67.25 8.12 o -4 2 1 7873.85 7936.05 37.92 o -3 2 1 304.63 240.31 6.34 o -2 2 1 48054.13 48311.89 174.47 o -1 2 1 59.37 88.43 3.04 o 0 2 1 15087.34 15393.95 73.73 o 1 2 1 14907.32 15005.23 120.58 o 2 2 1 779.44 743.68 11.93 o 3 2 1 253.82 263.04 9.27 o 4 2 1 551.55 542.54 14.08 o 5 2 1 0.09 14.51 10.43 o 6 2 1 2681.48 2588.23 32.74 o 7 2 1 21.29 20.08 13.50 o 8 2 1 664.30 646.70 23.62 o 9 2 1 9.03 26.93 20.91 o -9 3 1 127.86 141.86 20.46 o -8 3 1 298.24 256.35 18.76 o -7 3 1 737.70 704.06 21.32 o -6 3 1 2157.05 2128.82 29.30 o -5 3 1 1921.65 1898.29 30.61 o -4 3 1 26.50 30.60 6.18 o -3 3 1 4969.75 5284.38 54.22 o -2 3 1 16188.39 17282.07 107.02 o -1 3 1 5605.67 5914.25 21.74 o 0 3 1 735.09 807.92 11.96 o 1 3 1 1813.48 1791.93 14.23 o 2 3 1 3584.00 3439.78 25.31 o 3 3 1 9201.46 8662.98 76.13 o 4 3 1 5585.57 5271.25 37.48 o 5 3 1 4025.63 3924.78 36.13 o 6 3 1 18.14 39.19 12.20 o 7 3 1 99.27 133.83 15.30 o 8 3 1 105.24 124.11 17.89 o -9 4 1 89.56 67.72 20.17 o -8 4 1 83.06 91.88 16.13 o -7 4 1 240.34 242.49 16.64 o -6 4 1 279.98 279.86 12.28 o -5 4 1 1782.70 1714.53 19.74 o -4 4 1 4335.73 4508.59 33.61 o -3 4 1 8142.54 8484.38 62.10 o -2 4 1 11587.08 12416.82 90.39 o -1 4 1 15428.49 15857.97 92.88 o 0 4 1 218.62 242.17 6.41 o 1 4 1 34190.42 32565.96 413.52 o 2 4 1 17534.10 17625.24 81.83 o 3 4 1 111.58 97.64 7.22 o 4 4 1 679.74 629.54 13.11 o 5 4 1 1358.64 1308.60 21.74 o 6 4 1 0.22 1.37 12.02 o 7 4 1 1195.27 1182.80 37.12 o 8 4 1 146.73 153.12 18.23 o -9 5 1 23.51 2.30 19.58 o -8 5 1 552.45 529.09 22.16 o -7 5 1 1535.45 1544.51 28.75 o -6 5 1 1060.35 1063.14 22.08 o -5 5 1 329.38 347.96 10.40 o -4 5 1 5542.20 5556.29 48.36 o -3 5 1 919.82 972.21 17.03 o -2 5 1 145.72 174.42 5.89 o -1 5 1 22537.92 23857.59 92.68 o 0 5 1 23.01 12.75 3.24 o 1 5 1 1326.74 1373.93 8.80 o 2 5 1 15067.29 14751.09 74.08 o 3 5 1 5820.09 5452.49 69.01 o 4 5 1 2951.04 2777.34 53.85 o 5 5 1 245.77 251.49 13.06 o 6 5 1 2605.25 2632.06 33.37 o 7 5 1 298.23 323.47 18.44 o 8 5 1 3.97 9.26 17.25 o -9 6 1 17.56 30.29 19.31 o -8 6 1 11.15 4.28 16.12 o -7 6 1 49.42 66.93 13.91 o -6 6 1 1615.51 1544.54 21.36 o -5 6 1 7.71 2.54 7.78 o -4 6 1 6475.90 6467.85 53.62 o -3 6 1 36.96 38.76 6.73 o -2 6 1 14755.97 14649.44 127.79 o -1 6 1 1511.37 1606.88 27.18 o 0 6 1 14285.09 14091.76 170.09 o 1 6 1 1645.21 1682.83 10.03 o 2 6 1 1452.61 1403.77 13.55 o 3 6 1 2999.05 2896.56 40.43 o 4 6 1 2615.83 2612.18 31.34 o 5 6 1 729.24 669.99 15.79 o 6 6 1 1272.36 1270.79 24.68 o 7 6 1 1.52 7.98 14.23 o 8 6 1 291.59 287.79 22.54 o -9 7 1 373.95 374.09 23.59 o -8 7 1 228.46 248.00 19.18 o -7 7 1 811.38 772.80 22.20 o -6 7 1 567.58 578.19 14.92 o -5 7 1 2612.16 2474.06 21.75 o -4 7 1 1127.16 1199.31 16.65 o -3 7 1 361.92 400.63 14.88 o -2 7 1 6366.50 6527.62 30.67 o -1 7 1 199.41 235.84 9.81 o 0 7 1 6716.40 6860.18 38.78 o 1 7 1 19495.79 19428.12 155.15 o 2 7 1 1399.83 1259.08 11.02 o 3 7 1 8433.64 8661.53 61.01 o 4 7 1 313.89 311.68 10.99 o 5 7 1 3175.64 3154.06 30.32 o 6 7 1 465.90 421.11 17.00 o 7 7 1 116.15 109.09 16.14 o 8 7 1 54.91 38.67 17.85 o -9 8 1 34.75 40.15 21.03 o -8 8 1 12.41 31.97 16.34 o -7 8 1 349.34 373.90 18.43 o -6 8 1 68.11 65.90 9.93 o -5 8 1 2994.19 3025.54 24.30 o -4 8 1 49.66 40.68 8.19 o -3 8 1 17880.07 18209.88 169.07 o -2 8 1 4869.29 4923.66 26.18 o -1 8 1 17658.72 17660.02 56.14 o 0 8 1 184.57 182.71 5.10 o 1 8 1 217.52 196.98 6.33 o 2 8 1 898.09 861.62 19.66 o 3 8 1 260.77 268.85 7.83 o 4 8 1 65.62 72.08 8.77 o 5 8 1 1860.58 1737.33 31.52 o 6 8 1 173.82 170.59 13.45 o 7 8 1 879.67 881.26 24.27 o 8 8 1 224.69 247.38 20.55 o -9 9 1 248.84 241.47 23.04 o -8 9 1 889.50 898.40 26.61 o -7 9 1 182.84 209.47 14.03 o -6 9 1 1042.84 995.99 16.91 o -5 9 1 556.96 514.53 12.21 o -4 9 1 2752.39 2755.69 29.38 o -3 9 1 212.59 205.63 8.88 o -2 9 1 514.32 495.30 16.86 o -1 9 1 12669.79 13286.97 107.10 o 0 9 1 7981.79 8089.58 46.14 o 1 9 1 5890.94 5985.55 78.47 o 2 9 1 5584.42 5257.59 35.96 o 3 9 1 177.71 185.55 7.16 o 4 9 1 5905.09 5813.40 50.46 o 5 9 1 91.74 80.97 11.26 o 6 9 1 513.42 527.71 17.21 o 7 9 1 1.61 -17.97 14.70 o 8 9 1 0.10 6.71 18.08 o -9 10 1 3.67 29.98 20.71 o -8 10 1 62.73 78.91 18.12 o -7 10 1 60.96 76.42 12.53 o -6 10 1 1757.63 1730.54 23.74 o -5 10 1 439.35 399.50 11.67 o -4 10 1 3961.73 4011.07 46.46 o -3 10 1 1131.99 1280.25 15.85 o -2 10 1 22913.38 23155.00 77.24 o -1 10 1 6026.32 6364.88 42.39 o 0 10 1 2165.08 2092.24 19.79 o 1 10 1 18.91 10.64 5.63 o 2 10 1 855.80 833.15 9.30 o 3 10 1 2.31 13.35 6.15 o 4 10 1 1060.65 1004.77 16.97 o 5 10 1 489.78 483.92 14.85 o 6 10 1 385.74 370.65 15.72 o 7 10 1 151.08 119.69 16.67 o 8 10 1 249.06 282.40 26.06 o -9 11 1 520.98 543.73 27.50 o -8 11 1 236.66 288.53 21.82 o -7 11 1 630.74 589.12 17.68 o -6 11 1 242.06 246.66 12.19 o -5 11 1 2802.48 2902.99 59.67 o -4 11 1 5.66 7.60 9.02 o -3 11 1 1029.69 1084.48 15.47 o -2 11 1 614.59 546.63 10.82 o -1 11 1 3232.88 3530.07 20.34 o 0 11 1 1851.74 1875.32 20.02 o 1 11 1 21839.13 22055.53 127.75 o 2 11 1 1230.67 1232.30 17.75 o 3 11 1 2645.84 2452.00 22.25 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