#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:16:27 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181024 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/04/2210471.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_2210471_Fobs loop_ _publ_author_name 'Han, Li-Jun' 'Yang, Shu-Ping' 'Wang, Da-Qi' 'Xia, Hai-Tao' _publ_section_title ; Bis[N,N'-bis(3,4-methylenedioxybenzyl)propane-1,3-diamine]dichlorozinc(II) ; _journal_coeditor_code AT2104 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2607 _journal_page_last m2609 _journal_volume 62 _journal_year 2006 _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 94.557 _cell_angle_gamma 90.000 _cell_length_a 15.6120 _cell_length_b 12.9342 _cell_length_c 10.3180 _exptl_crystal_F_000 984.00 _reflns_d_resolution_high 0.8407 _cod_data_source_file at2104Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060729c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 249.58 _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 72.34 56.33 4.05 o 2 0 0 11886.16 12252.73 120.05 o 3 0 0 33004.21 33552.23 347.95 o 4 0 0 6405.85 6659.91 50.86 o 5 0 0 456.11 405.34 8.97 o 6 0 0 3.64 8.84 5.03 o 7 0 0 2161.11 2175.51 25.49 o 8 0 0 2088.94 1987.06 29.46 o 9 0 0 86.68 52.86 7.96 o 10 0 0 796.24 711.62 24.00 o 11 0 0 1044.14 1016.70 31.28 o 12 0 0 2352.97 2380.19 39.06 o 13 0 0 300.86 299.23 37.33 o 14 0 0 164.11 153.11 33.16 o 15 0 0 68.04 69.26 28.81 o 16 0 0 306.12 353.17 46.15 o 17 0 0 27.53 10.30 28.62 o 18 0 0 484.07 552.93 59.46 o 1 1 0 14664.57 14384.53 121.58 o 2 1 0 1732.90 1727.52 16.81 o 3 1 0 7760.92 8243.67 126.42 o 4 1 0 74.23 92.58 4.46 o 5 1 0 709.84 639.54 11.05 o 6 1 0 185.43 149.02 8.77 o 7 1 0 277.31 227.59 8.16 o 8 1 0 5642.98 5702.34 46.34 o 9 1 0 848.80 816.62 12.81 o 10 1 0 2999.21 3018.55 27.21 o 11 1 0 275.33 259.30 23.93 o 12 1 0 3157.32 3067.53 39.06 o 13 1 0 864.74 908.22 37.81 o 14 1 0 1022.53 1121.68 60.62 o 15 1 0 318.80 350.24 30.99 o 16 1 0 200.69 216.20 28.19 o 17 1 0 188.56 222.99 32.45 o 18 1 0 0.29 -11.47 19.73 o 0 2 0 4420.74 4596.54 50.72 o 1 2 0 6371.72 6399.25 93.02 o 2 2 0 734.25 750.41 10.73 o 3 2 0 695.51 817.48 10.79 o 4 2 0 2273.53 2339.74 24.88 o 5 2 0 77.51 78.72 5.21 o 6 2 0 1734.34 1765.08 20.35 o 7 2 0 4121.31 4260.28 42.94 o 8 2 0 444.59 466.87 12.11 o 9 2 0 3457.84 3428.44 38.59 o 10 2 0 2967.61 3016.25 38.80 o 11 2 0 3540.13 3705.01 34.29 o 12 2 0 1100.62 1091.39 24.51 o 13 2 0 251.71 271.31 19.69 o 14 2 0 250.23 243.23 26.21 o 15 2 0 478.51 465.52 34.74 o 16 2 0 83.24 110.71 23.45 o 17 2 0 8.09 -12.88 17.71 o 18 2 0 40.58 34.77 22.98 o 1 3 0 266.85 277.65 7.29 o 2 3 0 268.19 304.71 8.10 o 3 3 0 2788.98 2798.66 24.92 o 4 3 0 1914.37 1921.30 20.43 o 5 3 0 594.96 539.79 11.11 o 6 3 0 147.28 137.64 8.79 o 7 3 0 397.76 336.55 10.56 o 8 3 0 597.17 526.59 13.09 o 9 3 0 133.44 142.69 9.46 o 10 3 0 744.86 694.48 16.64 o 11 3 0 1319.59 1380.02 25.05 o 12 3 0 2053.41 2043.50 34.05 o 13 3 0 196.77 177.37 14.70 o 14 3 0 5.14 -18.42 14.87 o 15 3 0 30.25 41.25 32.85 o 16 3 0 1.32 -23.31 15.54 o 17 3 0 37.96 -2.21 20.27 o 18 3 0 64.73 38.94 23.49 o 0 4 0 785.59 819.62 18.25 o 1 4 0 1890.58 2024.21 23.11 o 2 4 0 1662.49 1702.93 21.42 o 3 4 0 160.66 154.32 10.55 o 4 4 0 239.25 250.74 8.25 o 5 4 0 265.72 253.25 9.16 o 6 4 0 14.07 7.99 4.82 o 7 4 0 698.44 680.47 19.25 o 8 4 0 91.79 69.09 7.90 o 9 4 0 2584.97 2715.52 33.84 o 10 4 0 331.15 316.44 13.34 o 11 4 0 78.76 80.74 9.70 o 12 4 0 11.61 -8.49 8.93 o 13 4 0 123.21 85.69 12.81 o 14 4 0 79.15 68.39 20.74 o 15 4 0 30.13 1.65 30.25 o 16 4 0 9.03 25.03 26.48 o 17 4 0 6.44 -16.87 20.19 o 1 5 0 691.08 591.86 14.82 o 2 5 0 146.09 145.32 8.04 o 3 5 0 2050.75 1955.95 25.83 o 4 5 0 1009.17 1095.13 19.58 o 5 5 0 206.91 221.03 9.71 o 6 5 0 831.95 796.85 16.29 o 7 5 0 17.88 20.53 6.17 o 8 5 0 308.90 297.98 12.91 o 9 5 0 870.71 866.32 19.14 o 10 5 0 183.83 172.04 11.69 o 11 5 0 17.94 -7.70 8.61 o 12 5 0 725.35 739.57 33.07 o 13 5 0 25.59 17.25 11.23 o 14 5 0 633.06 582.20 36.07 o 15 5 0 124.10 156.50 26.34 o 16 5 0 42.60 19.64 20.43 o 17 5 0 8.56 16.17 21.41 o 0 6 0 3800.13 3955.18 61.23 o 1 6 0 2830.25 3031.74 55.11 o 2 6 0 751.70 665.87 17.71 o 3 6 0 439.92 409.10 13.20 o 4 6 0 5948.54 6192.68 58.90 o 5 6 0 1544.08 1665.65 30.27 o 6 6 0 391.10 342.57 14.17 o 7 6 0 4370.93 4532.75 45.02 o 8 6 0 733.64 782.52 18.68 o 9 6 0 3280.96 3430.38 40.03 o 10 6 0 652.61 617.53 17.89 o 11 6 0 1586.80 1576.81 31.69 o 12 6 0 1913.68 2070.36 52.61 o 13 6 0 844.32 840.12 26.15 o 14 6 0 634.82 684.01 42.31 o 15 6 0 7.44 8.13 21.04 o 16 6 0 207.85 203.36 48.57 o 17 6 0 33.44 50.08 33.10 o 1 7 0 3115.06 3017.69 35.08 o 2 7 0 116.23 72.40 9.65 o 3 7 0 4164.53 4138.50 89.00 o 4 7 0 225.33 232.68 12.92 o 5 7 0 1317.03 1196.97 26.62 o 6 7 0 176.53 152.81 11.99 o 7 7 0 135.37 155.69 12.92 o 8 7 0 4460.37 4608.42 54.45 o 9 7 0 145.43 143.44 11.83 o 10 7 0 3367.00 3457.86 42.99 o 11 7 0 1128.12 1071.24 27.65 o 12 7 0 1245.74 1290.19 31.28 o 13 7 0 1604.69 1703.50 42.52 o 14 7 0 134.96 151.61 21.68 o 15 7 0 398.08 381.80 52.84 o 16 7 0 22.60 -10.42 27.70 o 0 8 0 5484.68 5249.74 170.49 o 1 8 0 62.73 49.47 8.38 o 2 8 0 4925.29 4905.23 51.20 o 3 8 0 165.25 189.15 14.47 o 4 8 0 3382.16 3441.36 50.35 o 5 8 0 479.93 488.16 17.26 o 6 8 0 8.28 5.17 8.14 o 7 8 0 1104.00 1068.63 27.87 o 8 8 0 9.81 9.99 9.59 o 9 8 0 1130.71 1146.75 48.36 o 10 8 0 462.89 463.69 20.75 o 11 8 0 1894.14 1905.42 43.47 o 12 8 0 308.18 329.16 28.45 o 13 8 0 598.06 680.56 45.40 o 14 8 0 113.33 140.49 21.37 o 15 8 0 208.72 190.69 42.35 o 1 9 0 8102.98 8233.26 87.92 o 2 9 0 226.25 217.66 25.33 o 3 9 0 3199.16 3110.38 48.61 o 4 9 0 202.10 193.66 26.69 o 5 9 0 105.20 103.83 13.61 o 6 9 0 406.27 385.52 20.17 o 7 9 0 13.82 -5.64 9.70 o 8 9 0 98.37 108.82 13.39 o 9 9 0 207.22 180.42 18.81 o 10 9 0 148.29 158.49 18.66 o 11 9 0 583.92 580.57 28.35 o 12 9 0 1153.61 1288.41 62.95 o 13 9 0 95.12 70.49 18.75 o 14 9 0 109.56 92.54 19.98 o 15 9 0 55.70 24.39 34.51 o 0 10 0 3338.60 3012.49 91.27 o 1 10 0 131.01 170.27 32.48 o 2 10 0 1107.45 1088.13 37.37 o 3 10 0 225.95 198.25 21.92 o 4 10 0 367.50 366.17 20.33 o 5 10 0 358.18 380.04 22.21 o 6 10 0 40.20 45.82 13.90 o 7 10 0 19.07 14.12 12.78 o 8 10 0 996.98 959.21 32.35 o 9 10 0 302.65 317.24 24.07 o 10 10 0 37.80 27.27 15.23 o 11 10 0 355.21 466.28 99.11 o 12 10 0 13.45 -5.99 15.39 o 13 10 0 32.95 12.34 18.16 o 14 10 0 81.46 60.05 24.50 o 1 11 0 780.37 707.64 57.10 o 2 11 0 0.20 -0.39 15.24 o 3 11 0 93.50 89.21 22.10 o 4 11 0 170.37 127.12 23.19 o 5 11 0 25.58 39.82 18.85 o 6 11 0 46.18 31.80 19.09 o 7 11 0 575.48 519.62 44.33 o 8 11 0 516.83 525.56 44.36 o 9 11 0 55.07 22.64 16.43 o 10 11 0 45.85 15.46 19.03 o 11 11 0 7.61 -21.16 17.50 o 12 11 0 65.53 51.13 22.86 o 0 12 0 101.75 88.63 31.51 o 1 12 0 0.12 4.02 17.15 o 2 12 0 362.48 386.48 36.99 o 3 12 0 158.50 160.54 39.68 o 4 12 0 76.81 33.67 19.98 o 5 12 0 126.73 156.20 27.67 o 6 12 0 5.36 -1.56 18.96 o 7 12 0 11.12 -6.36 20.05 o 8 12 0 1.38 7.12 18.48 o 9 12 0 87.29 43.40 29.91 o 10 12 0 12.40 2.08 28.07 o 11 12 0 125.88 120.14 38.98 o 1 13 0 1197.24 1149.49 47.82 o 2 13 0 5.64 31.25 20.89 o 3 13 0 349.80 358.42 33.33 o 4 13 0 573.62 600.72 37.16 o 5 13 0 28.11 9.26 21.18 o 6 13 0 67.64 57.39 24.87 o 7 13 0 65.86 49.41 24.50 o 8 13 0 2.67 -20.05 21.35 o 9 13 0 20.35 -4.90 31.81 o 0 14 0 344.22 482.81 57.13 o 1 14 0 17.80 21.46 22.06 o 2 14 0 479.12 480.45 49.86 o 3 14 0 47.25 54.26 23.95 o 4 14 0 81.21 78.60 26.50 o 5 14 0 128.06 99.10 26.97 o 6 14 0 22.06 4.13 24.58 o 7 14 0 66.71 44.23 26.01 o 1 15 0 217.76 209.67 40.70 o 2 15 0 8.39 -7.14 48.85 o 3 15 0 337.38 389.06 40.38 o 4 15 0 63.25 59.02 60.19 o -18 1 1 32.27 0.62 22.05 o -17 1 1 95.34 111.04 26.28 o -16 1 1 0.26 -24.31 16.21 o -15 1 1 3.78 0.20 26.97 o -14 1 1 83.67 49.07 14.10 o -13 1 1 32.96 19.29 8.84 o -12 1 1 267.67 293.97 17.45 o -11 1 1 89.15 91.80 8.18 o -10 1 1 137.41 151.69 7.65 o -9 1 1 1638.88 1743.19 20.19 o -8 1 1 2168.82 2186.52 21.95 o -7 1 1 3671.95 3944.94 31.10 o -6 1 1 11871.95 12620.27 76.14 o -5 1 1 2300.33 2414.89 20.07 o -4 1 1 16.72 5.85 3.13 o -3 1 1 6539.30 7027.09 48.19 o -2 1 1 5292.09 5561.81 102.01 o -1 1 1 1990.92 2257.54 28.69 o 0 1 1 74.04 48.45 3.26 o 1 1 1 147.20 141.66 3.78 o 2 1 1 799.94 873.40 10.78 o 3 1 1 116.58 137.30 6.57 o 4 1 1 7414.43 7681.77 52.31 o 5 1 1 762.21 774.14 12.66 o 6 1 1 133.90 149.03 19.80 o 7 1 1 1273.20 1256.97 14.74 o 8 1 1 11.12 7.41 3.83 o 9 1 1 1257.03 1168.19 18.06 o 10 1 1 517.28 525.32 12.27 o 11 1 1 194.27 190.93 12.39 o 12 1 1 97.31 88.23 15.16 o 13 1 1 0.25 -14.08 11.10 o 14 1 1 306.06 337.52 52.80 o 15 1 1 420.97 412.78 32.72 o 16 1 1 38.90 27.08 18.78 o 17 1 1 357.01 327.05 32.98 o 18 1 1 70.15 50.55 23.06 o -18 2 1 251.45 312.24 35.58 o -17 2 1 44.00 63.07 22.54 o -16 2 1 341.31 394.02 41.56 o -15 2 1 240.63 157.06 25.23 o -14 2 1 59.67 42.85 14.43 o -13 2 1 317.48 340.08 16.41 o -12 2 1 90.07 58.86 8.48 o -11 2 1 29.15 28.40 7.92 o -10 2 1 117.97 89.92 7.17 o -9 2 1 559.59 554.51 11.96 o -8 2 1 122.78 153.94 9.60 o -7 2 1 5312.35 5250.84 55.13 o -6 2 1 860.48 838.59 14.25 o -5 2 1 19007.23 19210.77 122.51 o -4 2 1 6889.29 7101.85 72.74 o -3 2 1 48310.79 47289.96 503.18 o -2 2 1 9537.94 10088.73 97.25 o -1 2 1 7642.99 7889.91 61.86 o 0 2 1 20028.96 20019.57 155.65 o 1 2 1 25836.85 25326.73 170.13 o 2 2 1 18683.28 18682.61 114.91 o 3 2 1 5163.26 5681.74 40.37 o 4 2 1 14.68 19.74 3.13 o 5 2 1 287.21 248.01 7.11 o 6 2 1 229.61 191.64 7.23 o 7 2 1 491.12 507.75 11.08 o 8 2 1 947.19 913.99 15.49 o 9 2 1 42.23 51.06 7.72 o 10 2 1 1185.89 1114.77 19.95 o 11 2 1 132.42 129.26 11.14 o 12 2 1 12.23 -3.59 8.90 o 13 2 1 2119.53 2085.18 50.61 o 14 2 1 832.15 802.94 70.24 o 15 2 1 437.37 518.64 34.14 o 16 2 1 990.09 1051.18 45.63 o 17 2 1 230.03 277.29 36.78 o 18 2 1 391.78 405.33 37.47 o -18 3 1 321.01 422.42 40.04 o -17 3 1 689.08 736.06 42.50 o -16 3 1 241.97 248.44 47.10 o -15 3 1 1038.89 1047.61 45.22 o -14 3 1 73.64 78.21 16.34 o -13 3 1 2106.27 2160.45 46.16 o -12 3 1 18.64 3.29 8.17 o -11 3 1 692.02 659.00 17.52 o -10 3 1 940.46 959.54 19.67 o -9 3 1 767.07 753.24 16.80 o -8 3 1 6293.69 6350.03 53.98 o -7 3 1 42.62 27.06 5.75 o -6 3 1 16777.06 17472.54 115.78 o -5 3 1 45.37 32.74 4.96 o -4 3 1 16957.50 17188.12 110.98 o -3 3 1 539.89 506.11 12.95 o -2 3 1 14266.22 14944.21 211.29 o -1 3 1 5087.24 5291.24 58.78 o 0 3 1 3950.76 4263.64 42.22 o 1 3 1 4249.06 4283.69 37.20 o 2 3 1 5264.51 5730.09 42.86 o 3 3 1 6051.61 5978.83 43.58 o 4 3 1 8557.59 8923.18 61.94 o 5 3 1 4040.78 4016.31 37.53 o 6 3 1 2145.27 2129.97 23.39 o 7 3 1 4373.49 4281.57 38.39 o 8 3 1 294.42 240.22 9.96 o 9 3 1 2037.79 2014.55 26.01 o 10 3 1 1163.45 1126.20 24.73 o 11 3 1 125.84 111.40 11.63 o 12 3 1 9.79 2.08 9.33 o 13 3 1 174.47 134.99 17.06 o 14 3 1 345.10 330.35 22.47 o 15 3 1 219.47 272.53 28.46 o 16 3 1 177.21 256.83 33.50 o 17 3 1 356.33 415.14 37.97 o -17 4 1 566.86 600.11 41.34 o -16 4 1 669.96 744.89 41.14 o -15 4 1 414.53 499.67 37.22 o -14 4 1 2422.92 2556.68 52.00 o -13 4 1 25.77 28.75 13.87 o -12 4 1 1518.02 1601.22 30.99 o -11 4 1 8.13 -5.38 7.11 o -10 4 1 1255.56 1358.72 23.92 o -9 4 1 3437.43 3449.39 38.30 o -8 4 1 3.24 -4.37 5.49 o -7 4 1 4737.40 4581.54 49.00 o -6 4 1 29.78 36.32 10.23 o -5 4 1 7856.83 7878.25 60.48 o -4 4 1 230.23 242.86 9.80 o -3 4 1 8099.02 8099.35 102.59 o -2 4 1 1815.91 1957.42 27.65 o -1 4 1 104.13 117.53 8.39 o 0 4 1 1503.29 1671.33 17.46 o 1 4 1 1283.20 1312.52 14.86 o 2 4 1 2816.30 2820.04 29.91 o 3 4 1 562.20 543.89 10.18 o 4 4 1 10926.83 11058.93 76.12 o 5 4 1 1019.04 959.38 15.42 o 6 4 1 20518.01 21494.89 138.71 o 7 4 1 3933.16 3897.05 37.33 o 8 4 1 7795.58 7737.94 62.15 o 9 4 1 8200.04 8592.90 68.60 o 10 4 1 686.09 722.83 23.81 o 11 4 1 3094.76 3221.71 43.32 o 12 4 1 110.04 110.09 12.58 o 13 4 1 213.24 235.17 19.80 o 14 4 1 549.58 534.62 25.67 o 15 4 1 84.75 111.94 23.58 o 16 4 1 455.23 504.12 43.86 o 17 4 1 190.26 206.90 66.96 o -17 5 1 404.87 496.39 72.30 o -16 5 1 368.91 478.72 38.88 o -15 5 1 1184.39 1304.81 50.53 o -14 5 1 594.87 627.20 28.98 o -13 5 1 381.59 447.66 21.23 o -12 5 1 2.95 -12.35 8.23 o -11 5 1 1786.62 1840.71 39.18 o -10 5 1 858.25 846.89 20.09 o -9 5 1 103.14 84.16 9.57 o -8 5 1 5198.07 5229.70 50.03 o -7 5 1 855.05 835.44 17.78 o -6 5 1 4966.01 5004.46 51.47 o -5 5 1 664.33 698.87 16.70 o -4 5 1 897.72 798.86 19.65 o -3 5 1 182.90 219.08 16.91 o -2 5 1 10543.76 11124.52 137.26 o -1 5 1 26.63 19.69 5.31 o 0 5 1 4912.39 5145.94 41.01 o 1 5 1 468.86 436.20 9.31 o 2 5 1 382.77 341.82 10.99 o 3 5 1 9838.49 10149.89 101.22 o 4 5 1 3101.29 3246.44 31.34 o 5 5 1 11804.82 11406.56 81.67 o 6 5 1 1948.45 1902.03 30.55 o 7 5 1 3306.99 3182.81 34.15 o 8 5 1 5753.68 5867.43 71.52 o 9 5 1 5065.62 5236.24 49.89 o 10 5 1 1193.14 1218.45 26.16 o 11 5 1 368.00 371.47 17.10 o 12 5 1 361.03 360.40 18.17 o 13 5 1 180.94 221.56 24.03 o 14 5 1 66.07 45.23 29.10 o 15 5 1 388.16 446.44 68.89 o 16 5 1 82.93 74.37 23.51 o 17 5 1 257.76 274.62 32.59 o -17 6 1 118.39 123.35 28.73 o -16 6 1 677.66 777.51 43.81 o -15 6 1 48.00 72.46 18.40 o -14 6 1 1202.31 1362.34 41.08 o -13 6 1 19.74 1.55 11.41 o -12 6 1 102.46 88.35 17.92 o -11 6 1 122.11 120.93 12.47 o -10 6 1 707.93 704.81 19.69 o -9 6 1 1001.94 977.25 21.58 o -8 6 1 47.62 28.91 8.12 o -7 6 1 2938.46 2981.69 39.85 o -6 6 1 10.88 -1.38 6.58 o -5 6 1 54.15 23.72 8.39 o -4 6 1 103.81 105.19 10.51 o -3 6 1 6077.00 6309.64 68.01 o -2 6 1 465.06 472.72 15.22 o -1 6 1 5.23 11.10 5.76 o 0 6 1 284.64 267.84 8.92 o 1 6 1 4006.92 4186.58 36.94 o 2 6 1 1078.33 1046.75 19.80 o 3 6 1 631.13 651.47 21.50 o 4 6 1 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