#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:04:12 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180953 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/33/2203310.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_2203310_Fobs loop_ _publ_author_name 'Wang, Wei' 'Li, Jun' 'Du, Gui-Xiang' 'Zhang, Feng-Xing' _publ_section_title ; [N,N'-Bis(2-furylmethylene)ethylenediamine]dichlorozinc(II) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m334 _journal_page_last m335 _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 94.121 _cell_angle_gamma 90.000 _cell_length_a 8.7801 _cell_length_b 14.4614 _cell_length_c 11.4948 _exptl_crystal_F_000 712.00 _reflns_d_resolution_high 0.8401 _cod_data_source_file lh6167Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 031107c in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 228.44 _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 3094.62 3241.56 22.71 o 4 0 0 39.75 44.02 6.57 o 6 0 0 79.91 72.65 7.79 o 8 0 0 2734.71 2663.91 67.49 o 10 0 0 21.39 -3.32 20.12 o 1 1 0 9630.98 8982.96 61.42 o 2 1 0 10988.35 10927.94 112.20 o 3 1 0 166.75 143.35 4.17 o 4 1 0 5855.28 5760.81 29.55 o 5 1 0 26.02 23.92 4.18 o 6 1 0 107.75 103.39 5.86 o 7 1 0 1224.14 1232.68 24.96 o 8 1 0 0.66 -7.59 7.59 o 9 1 0 241.84 215.61 28.68 o 10 1 0 2.51 0.58 13.21 o 0 2 0 253.58 223.22 33.50 o 1 2 0 346.35 334.60 5.44 o 2 2 0 90.73 92.13 3.16 o 3 2 0 11483.74 11095.70 100.03 o 4 2 0 1025.35 1010.80 12.79 o 5 2 0 6123.67 6102.94 32.83 o 6 2 0 655.47 637.29 13.43 o 7 2 0 20.91 10.11 6.13 o 8 2 0 9.90 5.30 9.95 o 9 2 0 122.76 101.17 13.28 o 10 2 0 63.81 64.25 31.84 o 1 3 0 26048.40 24501.08 270.18 o 2 3 0 2400.75 2592.89 30.01 o 3 3 0 13.72 10.77 2.86 o 4 3 0 1939.35 1921.18 17.38 o 5 3 0 810.18 832.97 13.72 o 6 3 0 82.46 69.50 6.48 o 7 3 0 1565.15 1584.03 26.07 o 8 3 0 11.12 -2.22 9.56 o 9 3 0 860.99 934.66 71.15 o 10 3 0 10.69 -7.68 18.37 o 0 4 0 9990.56 9622.77 186.44 o 1 4 0 1736.88 1798.63 14.05 o 2 4 0 1070.74 1131.35 34.84 o 3 4 0 3239.53 3340.62 43.22 o 4 4 0 184.01 173.37 6.43 o 5 4 0 351.22 330.32 8.72 o 6 4 0 497.47 481.42 14.55 o 7 4 0 17.15 2.51 7.30 o 8 4 0 962.14 1019.42 33.86 o 9 4 0 0.18 -5.65 13.42 o 10 4 0 122.09 136.13 23.11 o 1 5 0 828.47 966.06 14.28 o 2 5 0 812.82 810.51 16.76 o 3 5 0 83.10 76.22 6.31 o 4 5 0 10025.85 10199.88 217.66 o 5 5 0 192.02 160.63 8.26 o 6 5 0 377.16 346.39 15.54 o 7 5 0 259.60 224.53 12.29 o 8 5 0 69.99 73.37 18.87 o 9 5 0 88.03 87.72 21.36 o 0 6 0 7669.16 8350.32 119.44 o 1 6 0 1156.98 1367.08 26.30 o 2 6 0 2812.29 2951.31 41.99 o 3 6 0 27.41 14.65 4.75 o 4 6 0 478.89 480.31 14.02 o 5 6 0 2625.11 2628.18 124.77 o 6 6 0 266.47 276.87 15.43 o 7 6 0 227.50 252.11 15.66 o 8 6 0 224.59 209.83 16.18 o 9 6 0 50.92 39.97 16.25 o 1 7 0 797.27 723.46 19.85 o 2 7 0 808.78 808.73 18.02 o 3 7 0 622.85 621.80 18.20 o 4 7 0 375.67 382.04 13.30 o 5 7 0 918.50 969.72 64.97 o 6 7 0 156.31 142.37 13.24 o 7 7 0 809.95 805.21 59.35 o 8 7 0 7.94 -6.60 10.08 o 9 7 0 598.16 629.94 74.89 o 0 8 0 380.09 344.93 14.05 o 1 8 0 10.32 4.59 4.47 o 2 8 0 427.78 463.01 12.92 o 3 8 0 950.84 1000.34 50.05 o 4 8 0 174.10 168.25 9.53 o 5 8 0 2394.50 2546.46 150.22 o 6 8 0 21.38 18.34 12.25 o 7 8 0 54.38 63.36 11.64 o 8 8 0 37.04 29.07 11.85 o 9 8 0 4.07 5.15 15.72 o 1 9 0 574.58 614.09 14.68 o 2 9 0 42.80 32.05 7.41 o 3 9 0 1012.80 1017.20 29.87 o 4 9 0 1224.28 1320.42 61.19 o 5 9 0 23.19 27.01 10.00 o 6 9 0 234.52 240.86 22.14 o 7 9 0 75.22 67.52 12.72 o 8 9 0 50.86 35.42 17.39 o 0 10 0 1456.01 1561.77 43.14 o 1 10 0 54.26 57.81 6.83 o 2 10 0 127.77 136.22 10.45 o 3 10 0 388.59 418.65 16.12 o 4 10 0 485.15 474.39 19.05 o 5 10 0 199.26 204.89 15.32 o 6 10 0 32.01 40.57 11.13 o 7 10 0 21.55 24.26 11.43 o 8 10 0 397.45 413.09 31.90 o 1 11 0 678.28 668.61 24.38 o 2 11 0 1.74 6.60 7.40 o 3 11 0 53.13 40.71 9.11 o 4 11 0 505.55 518.67 33.27 o 5 11 0 192.32 169.74 15.07 o 6 11 0 396.30 376.35 20.45 o 7 11 0 133.69 139.98 15.46 o 8 11 0 41.58 38.25 14.34 o 0 12 0 1082.65 1058.96 43.06 o 1 12 0 136.21 134.46 11.25 o 2 12 0 233.80 222.84 14.02 o 3 12 0 331.53 346.79 16.36 o 4 12 0 9.31 -7.29 12.39 o 5 12 0 472.33 499.19 45.95 o 6 12 0 178.48 166.33 16.09 o 7 12 0 89.73 82.43 14.16 o 1 13 0 438.20 407.58 23.94 o 2 13 0 435.39 404.88 16.77 o 3 13 0 168.08 162.99 14.16 o 4 13 0 551.73 588.42 39.07 o 5 13 0 57.13 75.71 17.20 o 6 13 0 2.60 -5.97 13.30 o 0 14 0 464.93 464.31 31.92 o 1 14 0 137.70 139.24 14.60 o 2 14 0 67.08 80.40 11.39 o 3 14 0 3.13 -7.83 12.50 o 4 14 0 42.07 37.17 15.00 o 5 14 0 0.53 2.11 13.96 o 6 14 0 91.04 104.29 19.46 o 1 15 0 43.02 49.62 12.21 o 2 15 0 119.86 128.43 16.21 o 3 15 0 14.70 12.38 14.02 o 4 15 0 115.19 117.60 17.94 o 5 15 0 6.50 13.93 21.45 o 0 16 0 103.73 74.14 19.78 o 1 16 0 67.39 81.22 13.78 o 2 16 0 61.05 58.95 13.46 o 3 16 0 196.59 237.56 30.92 o 1 17 0 205.70 190.70 18.57 o -9 0 1 97.30 78.13 21.45 o -7 0 1 346.76 319.20 18.66 o -5 0 1 15.12 16.11 5.39 o -3 0 1 29043.99 28447.44 288.21 o -1 0 1 73.17 147.12 5.98 o 1 0 1 25908.47 23144.11 206.20 o 3 0 1 4724.23 4601.93 33.15 o 5 0 1 9550.89 9511.07 61.62 o 7 0 1 503.99 515.43 25.93 o 9 0 1 348.53 319.42 48.29 o -10 1 1 23.28 22.57 14.83 o -9 1 1 61.99 50.50 12.35 o -8 1 1 564.76 537.46 17.86 o -7 1 1 34.21 60.56 17.51 o -6 1 1 525.89 528.73 12.12 o -5 1 1 184.25 161.22 5.81 o -4 1 1 2453.81 2475.54 24.62 o -3 1 1 1530.53 1693.30 13.35 o -2 1 1 7994.40 8375.46 70.39 o -1 1 1 18274.37 16648.84 181.82 o 0 1 1 300.17 310.09 4.66 o 1 1 1 2583.59 2960.20 21.01 o 2 1 1 679.57 751.78 10.02 o 3 1 1 3.34 5.51 2.52 o 4 1 1 6212.04 6141.69 41.44 o 5 1 1 321.28 271.59 7.61 o 6 1 1 718.87 701.60 16.58 o 7 1 1 1133.39 1110.21 18.96 o 8 1 1 220.64 203.70 12.65 o 9 1 1 167.77 187.24 15.52 o 10 1 1 2.99 7.70 13.65 o -10 2 1 41.64 42.07 13.05 o -9 2 1 157.89 136.96 14.37 o -8 2 1 576.96 595.65 31.93 o -7 2 1 44.10 31.51 7.62 o -6 2 1 0.35 -4.60 4.60 o -5 2 1 10.87 5.15 3.69 o -4 2 1 1974.02 1838.41 28.96 o -3 2 1 1800.00 1832.32 24.11 o -2 2 1 3857.26 4270.42 98.16 o -1 2 1 116.86 138.76 3.57 o 0 2 1 3287.36 3596.47 64.67 o 1 2 1 616.74 601.46 10.13 o 2 2 1 2037.48 1963.53 14.68 o 3 2 1 4098.18 4331.01 54.57 o 4 2 1 4397.22 4336.45 50.58 o 5 2 1 586.89 574.95 10.84 o 6 2 1 587.85 546.33 11.00 o 7 2 1 14.17 3.29 6.02 o 8 2 1 1894.75 1941.30 37.09 o 9 2 1 22.86 27.86 14.39 o 10 2 1 101.53 117.48 18.53 o -10 3 1 18.95 19.66 14.49 o -9 3 1 56.98 63.50 13.46 o -8 3 1 337.09 311.85 17.26 o -7 3 1 291.31 261.15 12.03 o -6 3 1 81.52 78.85 6.79 o -5 3 1 1491.90 1422.96 27.47 o -4 3 1 5479.90 5516.75 59.53 o -3 3 1 765.97 785.65 11.15 o -2 3 1 2721.94 2806.57 32.32 o -1 3 1 138.11 137.29 4.28 o 0 3 1 2530.81 2666.57 71.06 o 1 3 1 40.79 40.97 3.79 o 2 3 1 4121.16 4124.77 87.37 o 3 3 1 73.55 58.50 4.11 o 4 3 1 12280.68 12514.66 103.71 o 5 3 1 548.81 551.52 10.31 o 6 3 1 113.58 108.30 6.11 o 7 3 1 1.11 0.79 5.88 o 8 3 1 251.56 226.99 20.98 o 9 3 1 237.42 215.39 20.97 o 10 3 1 194.95 222.85 23.30 o -10 4 1 38.64 25.36 18.79 o -9 4 1 121.23 115.19 14.45 o -8 4 1 3.02 -6.76 9.78 o -7 4 1 87.85 87.31 9.33 o -6 4 1 0.68 -1.56 6.97 o -5 4 1 3227.79 3224.55 44.92 o -4 4 1 271.31 246.31 6.29 o -3 4 1 1923.26 1945.02 28.81 o -2 4 1 2666.63 2735.30 42.35 o -1 4 1 6536.70 6725.57 30.67 o 0 4 1 10233.20 9925.32 64.37 o 1 4 1 54.94 54.78 4.53 o 2 4 1 882.12 985.48 22.60 o 3 4 1 6382.32 6470.62 40.01 o 4 4 1 37.30 40.51 5.18 o 5 4 1 1751.39 1697.96 19.55 o 6 4 1 593.51 594.37 13.57 o 7 4 1 4.43 -4.09 7.17 o 8 4 1 226.81 267.04 37.32 o 9 4 1 17.08 1.41 14.06 o 10 4 1 66.48 70.22 18.10 o -10 5 1 20.52 28.54 16.28 o -9 5 1 45.82 68.80 17.16 o -8 5 1 97.35 93.58 13.42 o -7 5 1 1249.91 1294.02 73.70 o -6 5 1 27.47 22.19 8.34 o -5 5 1 1317.09 1317.94 46.70 o -4 5 1 285.03 281.61 8.65 o -3 5 1 3922.54 4091.86 97.35 o -2 5 1 1302.41 1336.27 15.92 o -1 5 1 6322.61 6222.22 59.94 o 0 5 1 3296.92 3217.35 44.15 o 1 5 1 9875.97 9945.83 173.34 o 2 5 1 2455.45 2656.84 59.84 o 3 5 1 673.40 725.86 22.70 o 4 5 1 57.89 49.56 6.37 o 5 5 1 1204.51 1206.17 26.63 o 6 5 1 7.14 -2.26 6.09 o 7 5 1 99.16 85.09 11.51 o 8 5 1 14.81 8.11 10.42 o 9 5 1 520.88 554.14 56.02 o -9 6 1 46.33 44.94 16.69 o -8 6 1 844.93 926.25 49.23 o -7 6 1 439.20 439.64 37.71 o -6 6 1 237.64 245.89 23.15 o -5 6 1 1038.35 1035.80 45.28 o -4 6 1 3445.71 3426.47 46.05 o -3 6 1 2022.35 2046.28 64.81 o -2 6 1 1463.89 1417.04 22.82 o -1 6 1 396.71 421.37 9.61 o 0 6 1 3307.57 3143.67 24.42 o 1 6 1 1309.45 1234.86 28.37 o 2 6 1 54.29 54.41 5.15 o 3 6 1 1846.99 1965.80 59.87 o 4 6 1 22.16 17.16 5.64 o 5 6 1 926.40 950.24 18.24 o 6 6 1 14.24 4.29 8.62 o 7 6 1 1.07 1.65 8.85 o 8 6 1 695.71 731.20 47.20 o 9 6 1 47.65 54.04 17.57 o -9 7 1 33.69 28.91 17.12 o -8 7 1 513.48 573.77 48.04 o -7 7 1 28.25 30.22 10.40 o -6 7 1 2216.24 2323.55 77.55 o -5 7 1 293.61 268.16 14.63 o -4 7 1 2610.57 2680.22 70.11 o -3 7 1 959.80 1079.32 31.05 o -2 7 1 147.77 157.04 5.55 o -1 7 1 141.50 145.43 5.56 o 0 7 1 1928.98 1725.74 31.51 o 1 7 1 1021.30 996.01 38.58 o 2 7 1 64.44 44.75 4.86 o 3 7 1 106.64 113.30 13.99 o 4 7 1 3455.62 3486.25 92.33 o 5 7 1 289.57 306.45 15.37 o 6 7 1 155.08 176.27 15.06 o 7 7 1 323.81 282.10 17.34 o 8 7 1 5.39 5.19 11.57 o 9 7 1 21.00 34.74 17.35 o -9 8 1 86.18 111.16 28.34 o -8 8 1 496.57 506.00 28.05 o -7 8 1 1.57 1.50 10.03 o -6 8 1 176.72 200.44 12.74 o -5 8 1 782.55 796.45 41.69 o -4 8 1 1152.89 1161.10 51.34 o -3 8 1 563.82 532.99 22.68 o -2 8 1 1477.97 1453.74 23.25 o -1 8 1 3761.62 3872.63 34.94 o 0 8 1 352.67 350.17 9.75 o 1 8 1 168.60 153.73 7.21 o 2 8 1 16.49 77.72 47.63 o 3 8 1 451.30 483.52 12.73 o 4 8 1 1028.02 1087.76 57.92 o 5 8 1 222.95 206.21 14.56 o 6 8 1 561.58 582.68 22.42 o 7 8 1 5.37 -4.26 9.51 o 8 8 1 238.84 240.00 18.17 o 9 8 1 15.89 11.45 17.43 o -8 9 1 15.20 13.15 11.55 o -7 9 1 725.48 786.48 51.09 o -6 9 1 540.28 523.33 34.29 o -5 9 1 546.51 515.76 28.47 o -4 9 1 10.30 14.37 9.94 o -3 9 1 1196.12 1290.06 30.31 o -2 9 1 0.85 1.92 5.20 o -1 9 1 2530.21 2631.43 57.54 o 0 9 1 203.39 193.86 8.71 o 1 9 1 1172.37 1187.58 33.54 o 2 9 1 592.79 608.10 33.42 o 3 9 1 449.29 486.49 16.66 o 4 9 1 8.19 7.57 6.97 o 5 9 1 100.16 96.26 11.88 o 6 9 1 10.70 7.90 9.45 o 7 9 1 184.05 232.00 17.15 o 8 9 1 17.62 9.96 12.09 o -8 10 1 93.95 95.58 14.69 o -7 10 1 624.59 628.02 34.59 o -6 10 1 14.14 18.07 10.14 o -5 10 1 743.65 793.40 35.79 o -4 10 1 1.23 -1.49 8.05 o -3 10 1 274.10 262.67 11.56 o -2 10 1 9.43 0.32 6.44 o -1 10 1 398.54 373.97 14.22 o 0 10 1 767.12 730.63 24.14 o 1 10 1 1015.23 1012.05 36.30 o 2 10 1 29.93 18.30 7.38 o 3 10 1 154.32 148.22 14.16 o 4 10 1 497.90 506.74 28.57 o 5 10 1 402.96 399.16 24.30 o 6 10 1 216.81 247.39 17.26 o 7 10 1 45.32 34.85 11.87 o 8 10 1 269.47 273.67 19.73 o -8 11 1 167.47 160.09 21.71 o -7 11 1 46.55 40.02 12.41 o -6 11 1 158.38 174.94 22.71 o -5 11 1 79.06 73.10 11.88 o -4 11 1 295.98 304.65 20.39 o -3 11 1 855.02 840.29 37.40 o -2 11 1 108.36 122.20 10.65 o -1 11 1 80.63 87.38 9.19 o 0 11 1 683.86 684.18 19.15 o 1 11 1 47.34 38.15 8.03 o 2 11 1 100.32 107.83 10.38 o 3 11 1 63.61 52.88 9.00 o 4 11 1 736.93 789.53 67.41 o 5 11 1 61.31 56.32 14.22 o 6 11 1 84.23 63.47 13.22 o 7 11 1 29.65 10.65 11.86 o -7 12 1 5.64 4.74 11.32 o -6 12 1 5.80 13.57 11.32 o -5 12 1 357.77 347.72 19.46 o -4 12 1 446.52 409.14 23.21 o -3 12 1 347.19 334.40 21.77 o -2 12 1 1173.55 1184.69 48.48 o -1 12 1 21.39 13.80 8.03 o 0 12 1 1399.76 1411.13 44.57 o 1 12 1 152.77 133.21 11.24 o 2 12 1 303.16 303.57 15.19 o 3 12 1 110.00 85.53 11.43 o 4 12 1 3.91 -4.01 11.06 o 5 12 1 202.14 200.64 19.78 o 6 12 1 56.46 94.98 28.51 o 7 12 1 72.19 79.14 14.53 o -6 13 1 74.81 59.13 13.24 o -5 13 1 10.85 13.17 10.81 o -4 13 1 128.21 128.28 17.40 o -3 13 1 38.67 27.69 14.51 o -2 13 1 19.12 17.12 8.95 o -1 13 1 1062.83 993.97 36.68 o 0 13 1 389.41 389.86 21.23 o 1 13 1 885.71 879.13 29.92 o 2 13 1 279.87 274.12 15.67 o 3 13 1 13.32 -3.86 8.54 o 4 13 1 142.33 134.18 17.56 o 5 13 1 111.96 120.91 18.81 o 6 13 1 25.00 31.75 15.73 o -6 14 1 0.32 0.66 13.74 o -5 14 1 141.27 143.67 19.83 o -4 14 1 1.61 5.56 13.58 o -3 14 1 172.85 156.60 24.94 o -2 14 1 169.92 166.19 13.28 o -1 14 1 0.96 7.10 9.53 o 0 14 1 68.37 67.16 13.11 o 1 14 1 86.20 83.79 12.99 o 2 14 1 94.26 75.47 13.73 o 3 14 1 714.75 771.26 32.43 o 4 14 1 14.85 17.78 14.42 o 5 14 1 98.72 107.10 18.65 o -5 15 1 1.39 12.67 14.93 o -4 15 1 24.41 30.86 15.48 o -3 15 1 48.39 51.29 14.45 o -2 15 1 2.77 -4.43 10.04 o -1 15 1 172.39 184.84 16.92 o 0 15 1 7.99 17.44 11.17 o 1 15 1 58.00 72.23 13.16 o 2 15 1 15.12 14.77 12.33 o 3 15 1 25.37 35.58 19.78 o 4 15 1 141.79 143.23 21.45 o 5 15 1 47.32 83.66 18.12 o -3 16 1 13.27 26.27 19.12 o -2 16 1 71.90 51.04 21.11 o -1 16 1 35.43 22.38 11.69 o 0 16 1 351.12 338.57 21.72 o 1 16 1 63.10 53.49 13.46 o 2 16 1 62.17 63.28 24.69 o 3 16 1 34.32 18.62 19.62 o -1 17 1 1.04 -0.65 10.39 o 0 17 1 9.44 18.04 11.40 o 1 17 1 18.96 19.29 11.72 o -10 0 2 149.63 146.13 28.26 o -8 0 2 83.09 89.25 15.14 o -6 0 2 63.23 63.47 10.63 o -4 0 2 5067.62 5352.71 38.03 o -2 0 2 52183.35 45042.12 211.51 o 0 0 2 6785.84 8423.48 74.64 o 2 0 2 9418.86 10111.48 120.49 o 4 0 2 2449.95 2232.35 26.13 o 6 0 2 4647.21 4497.15 100.59 o 8 0 2 231.05 225.87 19.10 o -10 1 2 51.04 47.01 15.97 o -9 1 2 27.44 30.32 11.84 o -8 1 2 1295.14 1307.11 37.33 o -7 1 2 4.14 1.72 6.66 o -6 1 2 37.91 35.88 5.40 o -5 1 2 2956.68 3070.16 23.01 o -4 1 2 467.48 462.11 9.94 o -3 1 2 581.18 590.14 9.64 o -2 1 2 1880.05 1774.20 88.11 o -1 1 2 6997.91 7159.99 296.73 o 0 1 2 14553.85 14367.74 218.20 o 1 1 2 8713.54 9012.92 58.59 o 2 1 2 1326.94 1392.52 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