#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213458.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_2213458_Fobs loop_ _publ_author_name 'Huang, Juan-Lan' 'Feng, Yun-Long' _publ_section_title ; Dichlorido(N,N-dimethylpropane-1,3-diamine-\k^2^N,N')zinc(II) ; _journal_coeditor_code LH2357 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1395 _journal_volume 63 _journal_year 2007 _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 111.817 _cell_angle_gamma 90.000 _cell_length_a 12.0330 _cell_length_b 11.8165 _cell_length_c 15.1133 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.7617 _[local]_cod_data_source_file lh2357Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' h in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 272.76 _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 1853.08 1786.43 41.20 o 2 0 0 2.67 4.62 2.17 o 3 0 0 10342.19 10058.57 158.86 o 4 0 0 2834.91 2733.11 46.36 o 5 0 0 4167.68 4138.04 68.75 o 6 0 0 6866.12 6261.69 102.59 o 7 0 0 13006.53 13085.54 209.47 o 8 0 0 2130.16 2191.45 42.05 o 9 0 0 3025.40 3016.36 56.22 o 10 0 0 490.50 463.92 18.85 o 11 0 0 2056.66 1997.20 43.90 o 12 0 0 65.97 51.26 16.95 o 13 0 0 356.87 380.14 35.58 o 14 0 0 189.02 218.26 33.35 o 1 1 0 2760.27 2945.50 33.26 o 2 1 0 74397.51 53801.86 1730.23 o 3 1 0 4048.59 4209.36 47.54 o 4 1 0 72.54 78.58 3.86 o 5 1 0 14809.60 14516.63 162.49 o 6 1 0 23541.59 22886.76 254.96 o 7 1 0 1.92 -4.92 5.34 o 8 1 0 60.56 55.43 6.76 o 9 1 0 5794.68 5817.98 70.22 o 10 1 0 338.29 330.37 12.27 o 11 1 0 343.69 368.11 13.54 o 12 1 0 10.59 10.26 10.98 o 13 1 0 439.83 417.72 20.14 o 14 1 0 45.15 44.63 21.41 o 0 2 0 48973.44 35986.68 559.66 o 1 2 0 5992.08 6151.92 79.98 o 2 2 0 586.58 695.01 13.78 o 3 2 0 534.48 533.86 9.38 o 4 2 0 11820.60 11712.24 131.23 o 5 2 0 15.61 11.80 4.05 o 6 2 0 271.48 302.22 9.21 o 7 2 0 2266.62 2319.15 30.60 o 8 2 0 47.03 66.13 9.37 o 9 2 0 83.52 71.41 8.03 o 10 2 0 760.05 746.88 19.97 o 11 2 0 2538.82 2585.60 45.81 o 12 2 0 237.21 258.11 16.61 o 13 2 0 10.08 14.45 15.45 o 14 2 0 319.57 279.72 20.56 o 1 3 0 190.30 200.10 6.86 o 2 3 0 67.26 64.52 3.49 o 3 3 0 1184.77 1157.03 18.34 o 4 3 0 3944.12 4020.48 55.14 o 5 3 0 7533.99 7579.14 86.37 o 6 3 0 1729.63 1734.67 23.69 o 7 3 0 5396.56 5423.01 64.55 o 8 3 0 2737.51 2727.30 36.10 o 9 3 0 8.74 2.46 7.74 o 10 3 0 2208.56 2226.92 32.88 o 11 3 0 59.04 63.70 12.81 o 12 3 0 47.45 55.15 14.82 o 13 3 0 147.73 161.89 17.55 o 14 3 0 7.09 3.55 18.80 o 0 4 0 2033.66 2312.86 58.22 o 1 4 0 38110.80 33586.91 1005.44 o 2 4 0 937.11 944.23 21.23 o 3 4 0 219.23 182.73 8.08 o 4 4 0 425.44 448.66 16.03 o 5 4 0 4374.97 4264.21 59.42 o 6 4 0 1483.77 1439.87 24.83 o 7 4 0 279.59 262.34 11.46 o 8 4 0 980.20 984.95 20.61 o 9 4 0 410.65 402.27 14.77 o 10 4 0 2576.78 2593.64 43.10 o 11 4 0 189.17 164.81 18.44 o 12 4 0 609.43 609.82 21.12 o 13 4 0 57.26 22.89 17.03 o 14 4 0 16.87 0.37 19.00 o 1 5 0 323.96 302.30 19.97 o 2 5 0 942.30 922.17 19.42 o 3 5 0 26267.07 24014.08 318.29 o 4 5 0 8517.86 7779.83 104.14 o 5 5 0 3307.93 3139.75 46.01 o 6 5 0 798.62 775.71 17.57 o 7 5 0 784.11 755.11 26.08 o 8 5 0 152.25 165.11 9.13 o 9 5 0 271.92 220.43 15.66 o 10 5 0 1421.28 1408.44 31.75 o 11 5 0 112.06 90.97 13.42 o 12 5 0 477.81 493.67 20.79 o 13 5 0 22.15 25.21 16.88 o 0 6 0 182.18 239.52 15.76 o 1 6 0 5881.76 5611.43 162.28 o 2 6 0 4583.29 4715.86 81.18 o 3 6 0 5309.90 5092.53 87.05 o 4 6 0 912.12 881.86 18.50 o 5 6 0 673.77 586.78 15.31 o 6 6 0 3109.14 2909.48 44.50 o 7 6 0 571.35 577.20 32.20 o 8 6 0 19.26 25.49 9.68 o 9 6 0 459.76 427.90 27.07 o 10 6 0 589.85 582.33 29.03 o 11 6 0 249.84 277.97 17.87 o 12 6 0 324.21 317.06 19.23 o 13 6 0 217.13 264.80 22.01 o 1 7 0 2365.34 2315.58 57.30 o 2 7 0 683.92 663.57 20.05 o 3 7 0 179.47 200.49 15.04 o 4 7 0 279.05 240.43 19.87 o 5 7 0 633.61 638.11 24.64 o 6 7 0 1085.89 1102.30 27.59 o 7 7 0 12.29 7.66 9.59 o 8 7 0 6.37 6.60 10.03 o 9 7 0 1053.44 1023.18 25.45 o 10 7 0 3.06 -0.65 12.17 o 11 7 0 2.73 -2.29 14.32 o 12 7 0 42.29 46.55 16.63 o 13 7 0 0.76 2.97 18.90 o 0 8 0 5705.29 5416.25 134.31 o 1 8 0 0.82 0.84 9.24 o 2 8 0 28.58 14.94 11.46 o 3 8 0 123.63 131.10 12.52 o 4 8 0 1675.29 1685.92 37.13 o 5 8 0 1032.46 1048.09 22.87 o 6 8 0 1008.17 1022.86 23.97 o 7 8 0 2561.46 2541.60 42.70 o 8 8 0 1.04 12.13 11.85 o 9 8 0 186.15 185.05 15.00 o 10 8 0 5.60 -8.71 13.75 o 11 8 0 289.79 262.13 19.09 o 12 8 0 3.69 -3.12 18.16 o 1 9 0 160.02 152.34 13.92 o 2 9 0 4425.24 4366.92 92.51 o 3 9 0 1995.70 1896.33 42.60 o 4 9 0 1552.21 1580.70 37.62 o 5 9 0 2593.77 2511.55 51.68 o 6 9 0 197.15 228.40 35.56 o 7 9 0 159.89 156.42 13.43 o 8 9 0 96.31 82.08 14.24 o 9 9 0 383.03 388.79 19.23 o 10 9 0 0.40 4.99 15.20 o 11 9 0 8.67 29.25 18.35 o 0 10 0 3001.11 2982.65 84.92 o 1 10 0 177.83 185.46 16.45 o 2 10 0 0.77 17.67 14.66 o 3 10 0 0.64 18.03 13.62 o 4 10 0 766.36 790.44 28.09 o 5 10 0 405.67 414.16 21.33 o 6 10 0 912.10 887.02 31.28 o 7 10 0 1154.68 1147.72 37.39 o 8 10 0 24.91 11.41 18.79 o 9 10 0 120.64 99.70 22.10 o 10 10 0 40.17 20.83 18.89 o 11 10 0 163.54 173.02 25.44 o 1 11 0 541.01 511.12 32.92 o 2 11 0 186.14 130.26 17.18 o 3 11 0 529.33 590.04 36.56 o 4 11 0 189.31 185.25 18.03 o 5 11 0 27.34 19.82 17.77 o 6 11 0 302.17 357.20 22.92 o 7 11 0 13.68 0.23 18.74 o 8 11 0 0.14 14.00 20.66 o 9 11 0 288.97 271.67 26.12 o 10 11 0 17.42 15.81 25.81 o 0 12 0 61.39 65.72 27.10 o 1 12 0 12.03 1.47 16.12 o 2 12 0 10.73 8.38 17.69 o 3 12 0 124.06 104.31 20.28 o 4 12 0 130.69 141.47 44.58 o 5 12 0 397.70 398.77 25.24 o 6 12 0 166.29 174.53 26.27 o 7 12 0 6.53 16.87 21.47 o 8 12 0 45.84 12.24 22.57 o 9 12 0 39.98 58.75 26.60 o 1 13 0 15.35 3.94 18.01 o 2 13 0 218.07 226.95 23.05 o 3 13 0 808.75 698.73 42.63 o 4 13 0 291.60 298.09 25.19 o 5 13 0 0.89 5.07 20.23 o 6 13 0 23.82 47.39 21.79 o 7 13 0 0.81 -11.61 22.18 o 0 14 0 491.99 490.90 41.60 o 1 14 0 199.83 238.60 26.04 o 2 14 0 69.33 61.72 22.58 o 3 14 0 17.93 14.88 22.78 o 4 14 0 142.43 118.56 24.90 o 5 14 0 101.17 61.82 25.54 o 6 14 0 152.81 156.12 27.72 o 1 15 0 26.63 53.17 25.08 o 2 15 0 137.80 170.98 27.17 o 3 15 0 24.80 4.27 25.71 o -14 1 1 5.60 2.86 16.71 o -13 1 1 166.22 146.73 13.99 o -12 1 1 588.82 582.52 16.93 o -11 1 1 365.61 347.95 13.44 o -10 1 1 596.46 615.86 17.23 o -9 1 1 809.22 768.56 21.12 o -8 1 1 1502.74 1518.28 22.45 o -7 1 1 349.65 351.48 9.12 o -6 1 1 1871.48 2001.96 26.01 o -5 1 1 4.75 14.77 6.35 o -4 1 1 2385.82 2568.04 30.72 o -3 1 1 2144.97 2344.03 32.08 o -2 1 1 624.98 650.26 11.02 o -1 1 1 2322.29 2427.78 31.56 o 0 1 1 6633.29 6580.21 73.01 o 1 1 1 7034.38 6945.12 68.89 o 2 1 1 1887.06 1908.53 22.19 o 3 1 1 163.92 150.26 4.26 o 4 1 1 193.98 202.09 4.77 o 5 1 1 2758.07 2790.31 30.15 o 6 1 1 1521.04 1455.48 22.77 o 7 1 1 2428.77 2454.17 38.87 o 8 1 1 576.46 587.28 13.91 o 9 1 1 3.11 11.07 7.88 o 10 1 1 17.67 23.52 10.83 o 11 1 1 35.80 41.89 10.46 o 12 1 1 114.52 115.08 19.56 o 13 1 1 11.40 12.15 18.55 o 14 1 1 22.89 29.98 21.07 o -14 2 1 26.72 19.60 17.26 o -13 2 1 41.67 19.30 14.85 o -12 2 1 34.92 27.51 11.47 o -11 2 1 79.69 90.01 10.57 o -10 2 1 9.59 4.29 8.16 o -9 2 1 1432.19 1510.65 43.56 o -8 2 1 5002.95 4785.97 57.94 o -7 2 1 1647.65 1581.85 22.45 o -6 2 1 227.50 223.82 10.58 o -5 2 1 43.55 51.77 4.34 o -4 2 1 1624.55 1678.49 24.82 o -3 2 1 6716.19 6819.12 76.63 o -2 2 1 11779.42 11256.21 130.27 o -1 2 1 15131.48 14742.20 163.11 o 0 2 1 25.47 28.97 2.50 o 1 2 1 334.51 391.91 9.96 o 2 2 1 295.50 329.57 5.34 o 3 2 1 48.29 49.62 5.81 o 4 2 1 1859.77 2023.20 20.12 o 5 2 1 3956.56 4063.94 42.81 o 6 2 1 5.10 10.76 7.34 o 7 2 1 6312.95 6338.35 74.56 o 8 2 1 2466.89 2427.81 40.01 o 9 2 1 503.61 526.18 13.49 o 10 2 1 1035.18 1030.33 21.09 o 11 2 1 1.16 2.51 11.70 o 12 2 1 45.81 48.05 14.48 o 13 2 1 130.00 162.89 21.62 o 14 2 1 476.62 465.88 30.40 o -14 3 1 12.25 3.73 17.33 o -13 3 1 15.83 19.42 15.26 o -12 3 1 291.05 309.83 22.04 o -11 3 1 1026.10 1032.53 21.30 o -10 3 1 1419.52 1360.02 24.42 o -9 3 1 176.63 180.01 9.11 o -8 3 1 54.24 49.13 7.03 o -7 3 1 865.96 830.18 14.79 o -6 3 1 2955.92 2975.60 37.00 o -5 3 1 4190.42 4060.69 56.10 o -4 3 1 8540.83 8372.13 110.21 o -3 3 1 4225.78 4586.74 52.66 o -2 3 1 19828.98 18438.90 204.33 o -1 3 1 71.99 72.71 5.00 o 0 3 1 3704.17 3881.82 52.48 o 1 3 1 20754.13 19677.33 252.69 o 2 3 1 30217.80 27815.98 307.21 o 3 3 1 1091.13 1120.34 13.57 o 4 3 1 3230.22 3223.37 34.25 o 5 3 1 10086.33 10157.48 93.10 o 6 3 1 914.15 895.04 14.94 o 7 3 1 842.16 890.91 26.19 o 8 3 1 3824.10 3745.07 47.30 o 9 3 1 40.20 32.86 8.62 o 10 3 1 840.97 779.86 21.31 o 11 3 1 990.54 1008.72 25.84 o 12 3 1 307.13 316.45 17.93 o 13 3 1 34.87 38.30 17.38 o 14 3 1 20.90 16.68 22.61 o -14 4 1 14.03 -7.33 18.39 o -13 4 1 15.04 -3.74 15.91 o -12 4 1 210.41 213.62 16.79 o -11 4 1 6.05 9.05 12.31 o -10 4 1 291.88 325.77 13.46 o -9 4 1 626.89 636.54 15.11 o -8 4 1 1505.71 1454.55 22.56 o -7 4 1 1.89 -0.80 5.69 o -6 4 1 41.16 64.04 6.82 o -5 4 1 1681.75 1563.28 26.24 o -4 4 1 2222.33 2310.12 33.87 o -3 4 1 28.70 41.72 6.83 o -2 4 1 25.94 35.83 4.90 o -1 4 1 465.76 443.61 27.71 o 0 4 1 16658.06 15695.72 202.83 o 1 4 1 1084.19 1177.70 23.01 o 2 4 1 1912.43 1947.95 24.71 o 3 4 1 11372.27 11391.90 128.36 o 4 4 1 2533.81 2604.23 28.67 o 5 4 1 2418.18 2502.52 28.12 o 6 4 1 2330.48 2250.92 35.40 o 7 4 1 223.73 215.01 9.10 o 8 4 1 93.20 114.04 8.43 o 9 4 1 1.20 3.33 9.73 o 10 4 1 492.22 468.67 17.59 o 11 4 1 377.30 410.18 17.85 o 12 4 1 28.54 31.49 16.35 o 13 4 1 5.02 5.06 16.36 o -14 5 1 0.50 -6.60 22.88 o -13 5 1 6.05 -1.17 15.45 o -12 5 1 14.45 7.24 14.78 o -11 5 1 638.50 626.55 20.43 o -10 5 1 1.36 7.33 8.99 o -9 5 1 422.99 408.75 13.96 o -8 5 1 11.22 13.40 7.15 o -7 5 1 1.52 -6.25 7.13 o -6 5 1 5568.20 5430.58 75.24 o -5 5 1 2709.73 2790.44 41.39 o -4 5 1 370.22 370.46 10.67 o -3 5 1 843.72 745.34 20.55 o -2 5 1 2799.95 2995.14 36.52 o -1 5 1 2491.65 2492.70 37.59 o 0 5 1 231.65 226.85 9.56 o 1 5 1 574.64 643.24 24.10 o 2 5 1 2807.64 2592.03 65.55 o 3 5 1 1154.53 1290.11 18.92 o 4 5 1 4764.69 4663.01 55.74 o 5 5 1 630.96 694.07 13.05 o 6 5 1 1390.26 1307.89 26.78 o 7 5 1 36.79 45.40 7.02 o 8 5 1 115.36 137.40 14.77 o 9 5 1 690.94 662.75 23.08 o 10 5 1 12.94 6.96 12.62 o 11 5 1 3.49 -2.80 13.15 o 12 5 1 108.72 121.91 17.01 o 13 5 1 3.92 -0.95 18.41 o -13 6 1 114.02 112.12 29.40 o -12 6 1 0.10 -3.71 15.38 o -11 6 1 454.11 468.36 19.25 o -10 6 1 505.94 485.99 17.60 o -9 6 1 794.92 774.10 17.76 o -8 6 1 24.14 17.66 10.89 o -7 6 1 603.83 634.62 17.75 o -6 6 1 534.48 514.01 24.00 o -5 6 1 325.44 324.21 11.82 o -4 6 1 1573.20 1645.58 27.09 o -3 6 1 6782.32 6553.51 100.16 o -2 6 1 4870.79 4890.51 83.91 o -1 6 1 498.96 536.75 13.34 o 0 6 1 10396.39 10416.07 137.66 o 1 6 1 3939.21 4046.15 56.97 o 2 6 1 744.15 748.66 25.06 o 3 6 1 862.11 849.85 17.57 o 4 6 1 3295.13 3202.84 61.60 o 5 6 1 178.65 175.47 9.58 o 6 6 1 241.05 221.20 13.79 o 7 6 1 0.93 0.41 9.01 o 8 6 1 282.87 287.79 14.20 o 9 6 1 907.13 850.86 22.61 o 10 6 1 3.61 7.38 12.49 o 11 6 1 447.86 479.25 23.46 o 12 6 1 36.13 31.27 16.66 o 13 6 1 89.72 63.48 19.00 o -13 7 1 7.79 -2.23 24.13 o -12 7 1 228.12 194.03 24.50 o -11 7 1 712.19 682.01 23.42 o -10 7 1 194.72 159.96 24.06 o -9 7 1 232.92 242.40 13.99 o -8 7 1 3.70 -3.10 10.28 o -7 7 1 1665.80 1741.67 31.43 o -6 7 1 107.90 131.61 10.11 o -5 7 1 10649.13 10425.85 139.67 o -4 7 1 1126.60 1114.98 21.99 o -3 7 1 126.30 118.92 10.54 o -2 7 1 1816.94 1866.08 38.12 o -1 7 1 410.26 439.05 18.45 o 0 7 1 4350.73 4193.85 74.37 o 1 7 1 1893.81 1937.89 96.95 o 2 7 1 4705.40 4530.77 112.77 o 3 7 1 93.19 106.87 10.80 o 4 7 1 2105.14 2143.30 43.09 o 5 7 1 183.81 199.60 10.47 o 6 7 1 2470.72 2627.92 42.10 o 7 7 1 176.24 175.49 11.89 o 8 7 1 11.03 11.47 10.72 o 9 7 1 92.32 79.72 13.28 o 10 7 1 480.77 437.34 19.32 o 11 7 1 654.79 643.62 30.50 o 12 7 1 201.41 186.97 18.91 o -12 8 1 75.95 81.79 19.03 o -11 8 1 338.14 340.68 19.39 o -10 8 1 114.75 108.60 17.86 o -9 8 1 158.72 170.62 16.35 o -8 8 1 243.28 271.10 15.31 o -7 8 1 1649.62 1675.63 91.65 o -6 8 1 60.02 29.76 9.88 o -5 8 1 1479.68 1442.70 27.09 o -4 8 1 1493.93 1557.51 45.81 o -3 8 1 14.15 20.06 10.73 o -2 8 1 3580.10 3325.88 62.11 o -1 8 1 328.72 324.65 15.19 o 0 8 1 909.38 890.98 25.04 o 1 8 1 6851.67 6603.75 113.39 o 2 8 1 1824.51 1787.75 81.34 o 3 8 1 32.05 18.14 10.52 o 4 8 1 4255.87 4140.23 75.23 o 5 8 1 4222.74 4187.00 113.60 o 6 8 1 83.12 114.44 20.51 o 7 8 1 6.42 5.07 10.47 o 8 8 1 367.07 358.67 17.22 o 9 8 1 33.40 38.54 13.35 o 10 8 1 84.82 100.07 16.67 o 11 8 1 938.12 1005.02 30.22 o 12 8 1 15.32 9.46 18.95 o -12 9 1 121.31 103.98 26.24 o -11 9 1 481.37 483.97 22.23 o -10 9 1 328.33 334.86 23.54 o -9 9 1 55.05 47.96 16.98 o -8 9 1 6.92 10.78 12.54 o -7 9 1 54.80 76.85 12.42 o -6 9 1 1208.18 1168.39 26.06 o -5 9 1 2329.50 2363.49 78.76 o -4 9 1 30.61 27.10 12.35 o -3 9 1 820.37 806.99 26.29 o -2 9 1 36.14 52.56 11.93 o -1 9 1 7.32 8.89 15.59 o 0 9 1 52.71 33.38 12.07 o 1 9 1 3.55 4.02 11.05 o 2 9 1 3131.86 3052.00 106.92 o 3 9 1 239.01 228.22 24.24 o 4 9 1 712.30 710.99 24.72 o 5 9 1 543.02 552.76 31.32 o 6 9 1 284.73 284.52 18.21 o 7 9 1 229.80 231.50 19.42 o 8 9 1 5.69 -6.04 12.74 o 9 9 1 548.17 575.76 24.58 o 10 9 1 87.99 94.75 16.88 o 11 9 1 137.81 158.00 19.29 o -11 10 1 138.87 155.90 21.44 o -10 10 1 123.73 162.36 19.45 o -9 10 1 29.49 20.54 16.33 o -8 10 1 872.85 884.99 25.27 o -7 10 1 26.26 16.91 15.55 o -6 10 1 20.21 16.80 14.87 o -5 10 1 303.68 299.68 21.40 o -4 10 1 1001.52 924.89 29.29 o -3 10 1 345.45 301.04 18.80 o -2 10 1 25.52 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