#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/94/2219494.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_2219494_Fobs loop_ _publ_author_name 'Guo, Hui-Rui' _publ_section_title ; Bis{2-ethoxy-6-[2-(ethylammonio)ethyliminomethyl]phenolato}thiocyanatozinc(II) nitrate ; _journal_coeditor_code BH2194 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1288 _journal_page_last m1289 _journal_volume 64 _journal_year 2008 _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 105.942 _cell_angle_gamma 90.000 _cell_length_a 12.6193 _cell_length_b 15.5962 _cell_length_c 16.3731 _exptl_crystal_F_000 1384.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file bh2194Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 273.52 _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 2366.44 2944.52 58.78 o 4 0 0 28.34 67.50 12.19 o 6 0 0 2173.82 2206.56 51.94 o 8 0 0 6.33 4.41 9.87 o 10 0 0 204.71 197.13 23.29 o 12 0 0 10.07 -9.83 15.38 o 14 0 0 1.50 29.97 21.31 o 1 1 0 6386.56 6732.43 111.71 o 2 1 0 2279.18 2608.82 37.29 o 3 1 0 1757.00 1759.50 27.13 o 4 1 0 11057.90 11522.49 157.71 o 5 1 0 221.59 197.12 7.92 o 6 1 0 408.87 436.57 13.25 o 7 1 0 49.26 39.31 8.67 o 8 1 0 1638.93 1505.40 30.10 o 9 1 0 1062.71 1058.75 28.42 o 10 1 0 49.86 64.14 13.25 o 11 1 0 463.04 430.35 32.75 o 12 1 0 5.51 4.04 11.44 o 13 1 0 288.43 298.39 23.49 o 14 1 0 475.72 492.72 34.80 o 15 1 0 89.46 103.33 21.12 o 0 2 0 3.10 1.21 2.07 o 1 2 0 12331.58 13625.51 183.49 o 2 2 0 1158.75 1072.61 19.29 o 3 2 0 3677.68 3805.59 54.57 o 4 2 0 1847.57 1959.44 31.08 o 5 2 0 30.44 45.99 4.78 o 6 2 0 250.35 239.01 15.62 o 7 2 0 4412.84 4324.26 66.31 o 8 2 0 573.13 609.55 22.96 o 9 2 0 53.48 59.07 9.76 o 10 2 0 1364.62 1296.55 38.17 o 11 2 0 1166.50 1188.53 37.75 o 12 2 0 20.13 12.90 15.11 o 13 2 0 148.50 180.74 23.82 o 14 2 0 17.36 9.83 16.55 o 15 2 0 2.23 21.87 17.68 o 1 3 0 15.43 23.74 2.46 o 2 3 0 2345.23 2550.53 37.33 o 3 3 0 51497.16 51798.13 845.35 o 4 3 0 1883.12 1793.20 33.00 o 5 3 0 15072.73 16546.54 225.65 o 6 3 0 710.66 760.56 21.75 o 7 3 0 581.27 522.56 14.67 o 8 3 0 944.77 1005.32 29.53 o 9 3 0 58.87 62.38 10.06 o 10 3 0 818.75 781.39 26.30 o 11 3 0 115.57 132.99 14.23 o 12 3 0 805.30 756.89 38.11 o 13 3 0 409.49 368.43 37.46 o 14 3 0 142.09 140.18 22.82 o 15 3 0 123.51 190.11 26.47 o 0 4 0 154.78 159.98 20.78 o 1 4 0 783.62 815.75 14.94 o 2 4 0 15622.62 17051.95 230.19 o 3 4 0 203.61 243.67 9.99 o 4 4 0 125.19 135.00 10.16 o 5 4 0 2903.69 2944.43 55.49 o 6 4 0 5217.84 5411.19 89.02 o 7 4 0 2.13 9.29 7.82 o 8 4 0 203.96 196.15 15.03 o 9 4 0 188.30 177.26 13.22 o 10 4 0 866.85 856.36 27.23 o 11 4 0 1057.27 1021.24 35.41 o 12 4 0 2298.31 2200.35 121.38 o 13 4 0 91.54 86.00 21.68 o 14 4 0 73.72 55.29 22.99 o 15 4 0 0.14 3.83 16.95 o 1 5 0 819.66 836.11 16.19 o 2 5 0 9343.97 9547.38 131.80 o 3 5 0 891.18 858.55 17.34 o 4 5 0 8724.18 9062.84 139.80 o 5 5 0 2188.04 2344.56 43.63 o 6 5 0 26.94 37.85 7.17 o 7 5 0 262.93 269.00 19.34 o 8 5 0 44.20 35.64 8.35 o 9 5 0 3.54 5.23 7.78 o 10 5 0 1286.38 1187.81 37.95 o 11 5 0 2.73 8.72 15.91 o 12 5 0 27.00 34.94 14.32 o 13 5 0 37.89 37.47 18.76 o 14 5 0 336.12 381.84 33.04 o 15 5 0 0.85 11.95 23.32 o 0 6 0 2465.48 2363.78 58.78 o 1 6 0 2263.83 2108.99 37.54 o 2 6 0 1968.35 2061.27 33.60 o 3 6 0 1200.63 1175.69 21.83 o 4 6 0 166.96 178.17 14.74 o 5 6 0 4556.41 4421.01 74.73 o 6 6 0 90.56 78.13 9.49 o 7 6 0 1119.99 1169.50 31.93 o 8 6 0 8.58 5.93 7.49 o 9 6 0 1.73 -12.14 9.01 o 10 6 0 264.29 254.85 20.37 o 11 6 0 1249.91 1193.89 40.72 o 12 6 0 179.25 173.00 19.96 o 13 6 0 99.11 139.89 24.02 o 14 6 0 15.27 26.91 18.92 o 1 7 0 1160.59 1198.47 29.93 o 2 7 0 1021.62 1123.91 23.91 o 3 7 0 17064.47 18775.81 280.33 o 4 7 0 372.45 354.80 11.97 o 5 7 0 1415.87 1283.75 34.73 o 6 7 0 120.88 145.64 11.61 o 7 7 0 1562.11 1529.63 40.97 o 8 7 0 203.13 196.92 17.00 o 9 7 0 1157.17 1201.11 38.47 o 10 7 0 1.78 -7.91 11.10 o 11 7 0 6.05 10.77 13.12 o 12 7 0 17.88 29.86 14.71 o 13 7 0 164.54 248.43 23.85 o 14 7 0 62.80 51.20 21.31 o 0 8 0 771.73 693.08 28.56 o 1 8 0 7064.35 6946.52 109.56 o 2 8 0 1568.34 1451.96 27.49 o 3 8 0 531.26 566.24 16.25 o 4 8 0 100.12 85.71 7.45 o 5 8 0 66.87 56.25 8.75 o 6 8 0 1219.18 1232.83 36.00 o 7 8 0 1635.67 1733.22 45.79 o 8 8 0 96.17 75.92 13.34 o 9 8 0 8.53 15.92 11.41 o 10 8 0 324.94 294.16 28.54 o 11 8 0 37.73 63.79 17.54 o 12 8 0 333.90 315.09 25.50 o 13 8 0 0.89 23.16 15.76 o 14 8 0 38.12 94.83 27.58 o 1 9 0 14.01 9.99 5.83 o 2 9 0 3863.13 3826.18 60.67 o 3 9 0 1325.15 1341.02 27.18 o 4 9 0 3512.41 3497.04 63.36 o 5 9 0 214.30 199.48 24.46 o 6 9 0 21.38 21.41 10.28 o 7 9 0 19.04 24.42 10.94 o 8 9 0 381.57 352.37 22.90 o 9 9 0 15.75 27.02 12.67 o 10 9 0 188.26 170.49 19.60 o 11 9 0 76.23 53.00 15.96 o 12 9 0 6.66 -19.50 13.00 o 13 9 0 0.17 0.70 15.29 o 0 10 0 20436.23 20624.08 401.48 o 1 10 0 3560.63 3446.68 56.77 o 2 10 0 506.25 491.11 22.98 o 3 10 0 1181.72 1148.17 25.43 o 4 10 0 44.87 39.21 11.97 o 5 10 0 3803.33 3759.38 80.04 o 6 10 0 1258.86 1203.59 63.86 o 7 10 0 13.19 31.84 12.26 o 8 10 0 842.30 805.59 45.48 o 9 10 0 662.94 622.59 31.37 o 10 10 0 39.81 45.51 15.07 o 11 10 0 100.52 108.76 18.45 o 12 10 0 65.83 66.90 18.11 o 13 10 0 59.56 36.15 19.18 o 1 11 0 4505.91 4448.90 70.96 o 2 11 0 660.63 636.02 18.99 o 3 11 0 1291.35 1150.86 35.50 o 4 11 0 689.72 660.57 27.53 o 5 11 0 1282.93 1169.28 37.71 o 6 11 0 5.49 -10.31 10.94 o 7 11 0 325.11 382.73 28.24 o 8 11 0 174.79 171.59 22.20 o 9 11 0 901.78 856.95 37.21 o 10 11 0 0.42 24.73 14.94 o 11 11 0 63.06 51.57 16.68 o 12 11 0 29.23 80.83 17.57 o 0 12 0 1981.91 2138.03 58.00 o 1 12 0 1807.13 1690.49 34.84 o 2 12 0 718.73 658.69 27.34 o 3 12 0 115.33 137.14 15.87 o 4 12 0 418.74 426.47 24.72 o 5 12 0 832.15 794.27 32.37 o 6 12 0 3.31 6.13 12.82 o 7 12 0 630.77 595.38 31.24 o 8 12 0 169.73 172.34 20.80 o 9 12 0 1.72 -20.51 13.68 o 10 12 0 28.64 10.24 15.31 o 11 12 0 113.37 93.34 19.08 o 12 12 0 122.10 132.80 40.34 o 1 13 0 395.11 382.82 19.14 o 2 13 0 1421.57 1399.39 57.43 o 3 13 0 89.57 83.55 14.92 o 4 13 0 97.48 101.57 16.65 o 5 13 0 161.39 168.21 22.08 o 6 13 0 157.20 190.28 30.32 o 7 13 0 102.98 103.49 22.82 o 8 13 0 1213.24 1127.79 43.54 o 9 13 0 5.98 8.49 15.51 o 10 13 0 201.59 242.14 25.06 o 11 13 0 2.01 -3.47 40.81 o 0 14 0 1872.13 1675.44 64.61 o 1 14 0 569.16 563.61 23.13 o 2 14 0 1039.33 978.12 42.97 o 3 14 0 566.31 593.02 29.10 o 4 14 0 146.42 135.54 28.23 o 5 14 0 1.21 -8.20 16.28 o 6 14 0 1050.06 1026.36 43.83 o 7 14 0 40.43 64.66 19.01 o 8 14 0 10.89 -18.85 15.50 o 9 14 0 33.54 40.09 18.25 o 10 14 0 88.13 104.41 23.56 o 1 15 0 35.03 33.80 16.64 o 2 15 0 66.14 63.06 15.37 o 3 15 0 1115.45 1146.88 40.55 o 4 15 0 359.82 362.50 36.35 o 5 15 0 1508.89 1358.02 79.69 o 6 15 0 21.59 22.04 17.10 o 7 15 0 38.26 37.63 18.85 o 8 15 0 153.64 137.32 23.02 o 9 15 0 98.23 96.79 21.06 o 10 15 0 14.63 38.22 31.73 o 0 16 0 268.87 340.00 52.42 o 1 16 0 351.22 348.44 29.99 o 2 16 0 37.91 44.08 19.60 o 3 16 0 34.16 46.90 20.05 o 4 16 0 5.50 14.89 16.32 o 5 16 0 907.81 907.37 40.80 o 6 16 0 93.59 96.12 21.78 o 7 16 0 21.84 -10.91 16.92 o 8 16 0 6.90 -17.60 22.98 o 9 16 0 0.30 -38.45 27.35 o 1 17 0 37.57 33.70 19.56 o 2 17 0 373.96 405.72 52.36 o 3 17 0 565.32 536.16 40.89 o 4 17 0 453.22 424.09 44.51 o 5 17 0 12.87 37.68 18.36 o 6 17 0 3.68 -24.56 16.37 o 7 17 0 1.36 3.50 18.34 o 8 17 0 71.98 103.34 38.37 o 0 18 0 536.69 575.98 69.65 o 1 18 0 29.22 24.79 28.33 o 2 18 0 268.20 322.64 31.53 o 3 18 0 0.03 25.20 20.85 o 4 18 0 48.70 73.31 24.58 o 5 18 0 21.48 23.32 26.31 o 6 18 0 86.90 108.82 29.61 o 1 19 0 243.05 398.96 44.21 o 2 19 0 433.28 505.26 48.17 o 3 19 0 32.70 40.55 22.87 o 4 19 0 91.46 71.31 39.63 o -15 0 1 9.26 44.95 28.93 o -13 0 1 80.45 43.93 21.33 o -11 0 1 401.20 373.04 32.30 o -9 0 1 425.20 409.82 21.92 o -7 0 1 10149.37 10529.76 209.73 o -5 0 1 2366.78 2275.74 51.35 o -3 0 1 5248.66 5586.06 109.79 o -1 0 1 53084.23 47490.38 896.03 o 1 0 1 4156.50 4526.12 88.49 o 3 0 1 2570.68 2881.47 60.74 o 5 0 1 2767.23 3429.37 73.91 o 7 0 1 2851.30 2772.75 78.38 o 9 0 1 197.20 204.83 17.04 o 11 0 1 2832.41 2740.27 91.57 o 13 0 1 441.88 409.23 38.16 o 15 0 1 74.84 62.47 49.74 o -15 1 1 340.95 379.19 32.47 o -14 1 1 134.18 204.71 25.18 o -13 1 1 216.69 265.90 22.36 o -12 1 1 248.46 223.68 19.81 o -11 1 1 14.94 19.81 14.16 o -10 1 1 224.26 215.05 14.97 o -9 1 1 3782.45 3639.13 66.54 o -8 1 1 3221.12 3265.88 53.54 o -7 1 1 412.77 428.33 14.47 o -6 1 1 1800.11 2219.43 40.00 o -5 1 1 1175.55 1113.60 20.74 o -4 1 1 7947.52 8189.84 113.33 o -3 1 1 19128.68 19670.20 264.06 o -2 1 1 7241.84 8744.94 118.56 o -1 1 1 14.91 15.74 5.49 o 0 1 1 2222.60 2271.80 31.83 o 1 1 1 7728.38 8252.49 111.49 o 2 1 1 419.05 509.67 9.70 o 3 1 1 1854.15 1810.00 28.19 o 4 1 1 4317.40 4362.63 63.22 o 5 1 1 969.40 974.74 19.24 o 6 1 1 432.86 430.63 12.82 o 7 1 1 6.08 6.56 5.75 o 8 1 1 3514.04 3409.73 74.92 o 9 1 1 1258.14 1215.63 34.22 o 10 1 1 2242.73 2116.15 52.10 o 11 1 1 0.25 1.57 10.77 o 12 1 1 22.98 -1.83 11.81 o 13 1 1 73.56 84.06 16.87 o 14 1 1 26.53 24.77 15.77 o 15 1 1 203.11 254.43 28.14 o -15 2 1 39.47 21.06 17.56 o -14 2 1 12.79 8.18 16.30 o -13 2 1 5.44 9.20 20.08 o -12 2 1 948.49 924.47 34.75 o -11 2 1 16.14 30.99 12.80 o -10 2 1 1781.26 1794.34 41.22 o -9 2 1 1138.04 1024.30 27.60 o -8 2 1 856.36 820.86 20.30 o -7 2 1 44.06 52.72 6.46 o -6 2 1 5056.46 4723.39 70.14 o -5 2 1 127.27 155.74 10.32 o -4 2 1 20933.18 21845.69 294.12 o -3 2 1 1865.31 1883.88 29.00 o -2 2 1 1386.86 1446.62 22.25 o -1 2 1 1132.53 1222.85 22.98 o 0 2 1 29459.92 29489.63 393.34 o 1 2 1 11388.79 12584.78 185.46 o 2 2 1 7467.51 8309.40 113.79 o 3 2 1 161.20 166.03 6.64 o 4 2 1 3282.13 3030.14 45.74 o 5 2 1 461.46 442.25 11.91 o 6 2 1 3113.42 2951.19 47.02 o 7 2 1 12.58 6.69 5.85 o 8 2 1 132.01 134.53 9.63 o 9 2 1 1156.24 1141.88 30.02 o 10 2 1 2495.80 2391.90 58.87 o 11 2 1 288.31 288.41 23.67 o 12 2 1 462.70 499.07 26.62 o 13 2 1 182.32 165.05 19.64 o 14 2 1 2.46 -0.91 16.29 o 15 2 1 1.72 22.93 17.27 o -15 3 1 27.46 44.76 20.02 o -14 3 1 544.95 527.64 44.47 o -13 3 1 4.06 -11.25 16.38 o -12 3 1 40.36 26.70 16.16 o -11 3 1 119.99 121.90 13.58 o -10 3 1 1365.18 1322.55 34.26 o -9 3 1 226.60 212.12 13.96 o -8 3 1 973.77 905.19 24.91 o -7 3 1 188.22 198.81 11.43 o -6 3 1 1632.64 1807.15 37.74 o -5 3 1 311.78 257.33 8.05 o -4 3 1 21183.47 22008.03 325.86 o -3 3 1 7033.95 7522.53 114.73 o -2 3 1 14672.80 15598.64 210.52 o -1 3 1 8652.96 9427.42 142.64 o 0 3 1 13535.29 14561.54 196.08 o 1 3 1 1576.54 1729.08 26.34 o 2 3 1 5668.22 6382.03 107.78 o 3 3 1 1206.07 1168.64 20.13 o 4 3 1 9265.79 9857.45 136.45 o 5 3 1 552.86 635.44 14.77 o 6 3 1 1370.83 1357.85 26.75 o 7 3 1 1712.39 1613.98 30.55 o 8 3 1 75.40 85.52 9.84 o 9 3 1 1018.00 945.34 26.88 o 10 3 1 162.00 200.23 17.50 o 11 3 1 5.92 1.52 9.75 o 12 3 1 26.41 35.29 26.32 o 13 3 1 309.66 312.18 28.28 o 14 3 1 421.83 402.55 37.39 o 15 3 1 23.97 45.26 18.55 o -15 4 1 14.02 33.21 23.29 o -14 4 1 94.65 116.74 23.34 o -13 4 1 554.97 537.87 36.86 o -12 4 1 516.41 560.73 35.23 o -11 4 1 485.32 433.93 24.68 o -10 4 1 216.41 227.64 18.16 o -9 4 1 13.28 3.12 7.58 o -8 4 1 1160.83 1232.13 30.14 o -7 4 1 5895.58 6056.51 99.90 o -6 4 1 824.56 855.80 28.49 o -5 4 1 8738.86 8816.28 136.92 o -4 4 1 2422.98 2516.01 43.74 o -3 4 1 3117.53 3286.21 53.77 o -2 4 1 939.07 977.99 16.98 o -1 4 1 17065.10 18305.24 246.57 o 0 4 1 5773.37 6205.02 94.63 o 1 4 1 1228.64 1221.05 22.29 o 2 4 1 6212.24 6823.61 95.17 o 3 4 1 2356.64 2307.44 36.21 o 4 4 1 3094.70 3317.22 50.15 o 5 4 1 4830.64 4947.40 72.99 o 6 4 1 3086.40 3312.32 52.17 o 7 4 1 845.91 790.52 24.14 o 8 4 1 20.37 21.40 8.06 o 9 4 1 406.15 395.29 18.34 o 10 4 1 638.90 610.54 23.18 o 11 4 1 826.63 824.45 38.04 o 12 4 1 16.87 40.69 17.63 o 13 4 1 156.29 193.77 30.18 o 14 4 1 11.64 2.50 16.34 o -15 5 1 70.90 77.34 21.67 o -14 5 1 3.35 14.11 17.92 o -13 5 1 137.67 113.05 22.55 o -12 5 1 23.22 11.61 12.84 o -11 5 1 1365.30 1276.89 41.17 o -10 5 1 30.75 28.69 11.75 o -9 5 1 625.78 603.04 21.86 o -8 5 1 354.63 346.12 16.12 o -7 5 1 7733.47 7792.61 154.11 o -6 5 1 1441.55 1452.14 31.95 o -5 5 1 1185.40 1227.36 29.37 o -4 5 1 229.82 235.44 10.00 o -3 5 1 21755.28 23187.03 312.63 o -2 5 1 4408.77 4690.63 67.39 o -1 5 1 15420.61 16430.53 222.58 o 0 5 1 5533.34 6061.61 85.92 o 1 5 1 9055.44 9171.60 126.89 o 2 5 1 319.50 300.84 12.34 o 3 5 1 21275.25 22748.44 307.35 o 4 5 1 3863.32 4499.25 66.31 o 5 5 1 2.26 5.36 5.54 o 6 5 1 161.85 178.10 11.27 o 7 5 1 4578.56 4420.89 76.82 o 8 5 1 1743.30 1552.77 43.45 o 9 5 1 548.59 488.77 27.72 o 10 5 1 127.16 120.24 13.45 o 11 5 1 52.20 66.63 14.79 o 12 5 1 15.12 15.62 13.31 o 13 5 1 747.44 686.29 40.36 o 14 5 1 0.96 25.06 21.29 o -14 6 1 0.54 -14.50 21.12 o -13 6 1 70.63 48.10 19.52 o -12 6 1 345.80 318.77 25.26 o -11 6 1 371.21 341.10 24.18 o -10 6 1 10.64 -4.52 10.96 o -9 6 1 2.61 4.56 9.51 o -8 6 1 1968.13 1981.48 49.22 o -7 6 1 880.51 919.46 28.33 o -6 6 1 11964.94 11678.21 268.24 o -5 6 1 5568.07 5763.44 104.38 o -4 6 1 2536.68 2673.02 47.53 o -3 6 1 1625.29 1751.47 29.30 o -2 6 1 165.09 159.06 9.17 o -1 6 1 5638.48 5851.78 83.85 o 0 6 1 7205.44 7362.29 104.05 o 1 6 1 4759.54 5020.64 73.04 o 2 6 1 2131.59 2191.20 35.61 o 3 6 1 632.42 662.29 15.19 o 4 6 1 307.29 329.58 10.47 o 5 6 1 2700.45 3166.86 56.66 o 6 6 1 2648.06 2353.04 75.37 o 7 6 1 149.05 160.17 11.89 o 8 6 1 239.94 212.06 14.05 o 9 6 1 64.55 66.70 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