#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/77/2207739.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_2207739_Fobs loop_ _publ_author_name 'You, Zhong-Lu' _publ_section_title ; Dichloro{2-[3-(cyclohexylammonio)propyliminomethyl]-6-methylphenolato}zinc(II) ; _journal_coeditor_code CI6699 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m10 _journal_page_last m11 _journal_volume 62 _journal_year 2006 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.132 _cell_angle_gamma 90.000 _cell_length_a 35.4920 _cell_length_b 7.4820 _cell_length_c 15.0110 _exptl_crystal_F_000 1712.00 _reflns_d_resolution_high 0.7473 _[local]_cod_data_source_file ci6699Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CI6699 C17 H26 Cl2 N2 O Zn' _shelx_refln_list_code 4 _shelx_f_calc_maximum 436.48 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 73704.18 60988.07 2371.73 o 4 0 0 38101.39 44850.68 809.78 o 6 0 0 19246.13 20970.98 380.38 o 8 0 0 190510.70 199392.66 3575.35 o 10 0 0 19525.37 21233.79 389.07 o 12 0 0 7777.55 9923.85 190.19 o 14 0 0 112140.54 130641.88 2336.79 o 16 0 0 112885.66 139979.23 2505.06 o 18 0 0 1029.18 1895.35 53.31 o 20 0 0 3758.85 4058.35 98.21 o 22 0 0 597.77 546.22 49.39 o 24 0 0 214.90 236.95 28.08 o 26 0 0 74.05 59.62 18.77 o 28 0 0 101.35 61.84 19.27 o 30 0 0 1342.26 1092.49 50.86 o 32 0 0 837.63 1053.15 127.09 o 34 0 0 1265.22 1175.18 67.05 o 36 0 0 176.15 178.82 38.69 o 38 0 0 1723.25 1876.04 133.11 o 40 0 0 1165.25 1363.39 118.21 o 1 1 0 15688.63 18944.62 241.85 o 3 1 0 3377.33 3469.84 47.70 o 5 1 0 26.61 32.14 4.78 o 7 1 0 716.39 722.91 18.09 o 9 1 0 357.46 319.33 10.57 o 11 1 0 27.19 41.56 6.19 o 13 1 0 27.70 70.70 10.70 o 15 1 0 5932.07 6390.99 92.32 o 17 1 0 3162.07 3283.11 54.61 o 19 1 0 72.54 73.64 10.54 o 21 1 0 546.75 505.04 20.23 o 23 1 0 1977.22 1873.57 40.35 o 25 1 0 126.51 138.80 15.00 o 27 1 0 1.35 -12.86 12.86 o 29 1 0 49.87 56.50 16.96 o 31 1 0 2.82 7.40 15.75 o 33 1 0 35.44 19.34 17.28 o 35 1 0 14.52 13.67 20.58 o 37 1 0 467.08 432.78 52.16 o 39 1 0 125.22 199.86 44.24 o 41 1 0 15.36 25.93 50.43 o 43 1 0 0.47 5.51 53.90 o 0 2 0 8249.24 9959.35 185.60 o 2 2 0 1929.96 2907.90 42.54 o 4 2 0 16131.76 18325.53 259.62 o 6 2 0 26402.11 24954.20 320.80 o 8 2 0 2469.78 2204.46 34.88 o 10 2 0 6385.76 6258.31 87.51 o 12 2 0 9013.53 8378.66 115.52 o 14 2 0 16422.41 16964.43 225.11 o 16 2 0 113.60 107.77 9.66 o 18 2 0 11402.72 12076.52 166.40 o 20 2 0 21570.78 22269.20 323.72 o 22 2 0 7523.22 6967.48 117.25 o 24 2 0 4533.03 4588.40 86.15 o 26 2 0 12879.04 12582.00 198.27 o 28 2 0 6950.07 6633.50 117.84 o 30 2 0 1028.88 1081.14 44.96 o 32 2 0 1113.59 1103.23 46.77 o 34 2 0 3481.50 3348.48 121.71 o 36 2 0 1529.94 1723.29 90.82 o 38 2 0 50.43 55.36 28.37 o 40 2 0 1202.98 1386.36 241.52 o 42 2 0 726.74 594.11 94.73 o 1 3 0 20619.62 20020.35 260.47 o 3 3 0 41129.93 41650.99 581.86 o 5 3 0 13853.21 15145.59 218.75 o 7 3 0 254.34 164.32 15.39 o 9 3 0 2766.12 2967.83 47.14 o 11 3 0 18758.60 19350.81 254.55 o 13 3 0 23719.93 23397.91 337.30 o 15 3 0 416.12 349.66 18.35 o 17 3 0 2839.38 2541.69 52.79 o 19 3 0 2426.41 2285.37 50.24 o 21 3 0 531.48 482.88 24.58 o 23 3 0 486.12 488.05 26.29 o 25 3 0 374.21 330.36 27.63 o 27 3 0 829.92 755.70 38.32 o 29 3 0 12.36 17.97 19.32 o 31 3 0 494.71 374.14 32.32 o 33 3 0 1.56 -31.52 31.52 o 35 3 0 254.58 356.07 50.37 o 37 3 0 919.42 1046.21 61.98 o 39 3 0 17.49 -28.19 28.19 o 41 3 0 221.80 225.65 41.29 o 0 4 0 7487.42 7940.56 158.05 o 2 4 0 2265.24 2019.86 37.64 o 4 4 0 2436.05 2172.88 39.65 o 6 4 0 2350.56 2171.56 62.50 o 8 4 0 4640.05 5333.63 97.38 o 10 4 0 1194.76 1222.80 27.23 o 12 4 0 3267.47 3409.98 73.08 o 14 4 0 4269.93 4192.60 158.92 o 16 4 0 1832.90 1752.12 42.44 o 18 4 0 999.35 889.94 61.41 o 20 4 0 2110.08 2207.40 60.37 o 22 4 0 2824.65 2766.41 70.96 o 24 4 0 2840.85 2569.39 69.16 o 26 4 0 915.48 679.04 37.79 o 28 4 0 890.96 888.71 49.22 o 30 4 0 16.57 6.86 31.58 o 32 4 0 5.33 -23.45 23.45 o 34 4 0 211.66 219.51 38.10 o 36 4 0 26.68 63.61 32.41 o 38 4 0 24.69 38.74 32.01 o 40 4 0 13.64 -36.19 40.26 o 1 5 0 581.26 529.65 20.06 o 3 5 0 2324.49 2322.62 46.55 o 5 5 0 1051.04 1162.07 48.53 o 7 5 0 53.02 23.25 12.25 o 9 5 0 2617.07 2478.05 60.74 o 11 5 0 2109.15 2083.87 46.91 o 13 5 0 125.84 154.27 19.68 o 15 5 0 6172.63 5770.38 116.07 o 17 5 0 7888.74 7483.65 164.91 o 19 5 0 1169.82 1177.93 50.41 o 21 5 0 181.49 159.83 26.14 o 23 5 0 2183.30 2209.18 65.25 o 25 5 0 2344.93 2343.44 69.28 o 27 5 0 4.20 -14.18 25.02 o 29 5 0 1270.51 1179.79 63.97 o 31 5 0 2385.88 2319.92 87.87 o 33 5 0 870.07 891.72 61.63 o 35 5 0 145.11 152.67 36.81 o 37 5 0 608.60 632.52 117.39 o 0 6 0 3282.36 3199.92 104.35 o 2 6 0 1063.25 1092.76 38.67 o 4 6 0 51.56 34.48 19.35 o 6 6 0 415.47 361.14 22.26 o 8 6 0 2012.16 1914.47 54.45 o 10 6 0 2087.40 2136.88 59.48 o 12 6 0 1173.73 1137.16 70.58 o 14 6 0 39.63 42.23 18.88 o 16 6 0 1230.90 1239.07 47.94 o 18 6 0 624.21 651.74 38.20 o 20 6 0 83.04 109.30 24.24 o 22 6 0 4.71 51.42 22.33 o 24 6 0 234.06 271.36 49.59 o 26 6 0 1072.94 1138.63 95.95 o 28 6 0 246.72 245.69 39.99 o 30 6 0 0.44 37.72 31.41 o 32 6 0 2.40 35.06 33.07 o 34 6 0 8.28 -40.83 51.86 o 1 7 0 594.25 577.14 39.86 o 3 7 0 2868.44 2790.52 70.25 o 5 7 0 1064.57 1149.90 54.04 o 7 7 0 250.65 286.56 27.48 o 9 7 0 2187.00 2235.27 64.66 o 11 7 0 2794.46 2771.96 74.82 o 13 7 0 318.65 256.14 39.10 o 15 7 0 1328.83 1317.74 86.93 o 17 7 0 1798.59 1859.07 70.81 o 19 7 0 253.14 279.94 30.81 o 21 7 0 158.05 77.03 24.13 o 23 7 0 1238.81 1251.29 107.69 o 25 7 0 773.08 910.95 61.08 o 27 7 0 13.32 1.19 30.30 o 29 7 0 167.40 98.77 37.06 o 0 8 0 181.85 337.68 66.96 o 2 8 0 359.30 249.69 62.68 o 4 8 0 602.96 494.00 62.58 o 6 8 0 122.73 124.72 36.94 o 8 8 0 183.56 190.21 33.39 o 10 8 0 573.39 626.02 39.90 o 12 8 0 645.44 666.82 52.81 o 14 8 0 312.00 315.03 32.92 o 16 8 0 107.74 110.41 32.00 o 18 8 0 1350.22 1351.48 99.02 o 20 8 0 1343.47 1326.17 134.75 o 22 8 0 142.77 164.77 42.59 o 24 8 0 205.31 148.45 47.62 o 1 9 0 28.75 5.27 32.67 o 3 9 0 231.48 233.95 46.35 o 5 9 0 201.83 225.36 48.78 o 7 9 0 47.13 -14.64 72.07 o 9 9 0 516.28 559.51 60.46 o 11 9 0 220.92 211.27 45.18 o 13 9 0 10.42 56.76 37.72 o 15 9 0 307.18 346.60 51.28 o 17 9 0 282.96 300.22 52.75 o 19 9 0 62.32 56.76 67.78 o -43 1 1 12.39 -7.76 52.06 o -41 1 1 567.01 489.55 67.07 o -39 1 1 1255.13 1434.81 82.35 o -37 1 1 37.68 -5.03 23.59 o -35 1 1 1509.51 1771.41 64.95 o -33 1 1 3224.41 3371.83 74.12 o -31 1 1 574.34 720.48 50.45 o -29 1 1 998.62 985.81 40.56 o -27 1 1 1144.99 1142.78 37.10 o -25 1 1 1312.62 1233.66 39.28 o -23 1 1 4.41 5.01 9.71 o -21 1 1 5557.06 5532.70 85.28 o -19 1 1 9669.36 9243.92 130.64 o -17 1 1 676.08 821.30 22.10 o -15 1 1 21184.66 22011.68 288.04 o -13 1 1 9171.15 10518.46 142.11 o -11 1 1 2941.30 3333.64 49.99 o -9 1 1 11961.93 13466.06 176.20 o -7 1 1 54749.20 58931.85 910.80 o -5 1 1 8237.13 8309.07 119.69 o -3 1 1 992.72 1156.82 20.01 o -1 1 1 4644.12 5203.88 69.23 o 1 1 1 65048.10 72214.09 912.38 o 3 1 1 13282.69 14106.96 182.44 o 5 1 1 32100.01 37889.60 481.82 o 7 1 1 48042.26 53129.49 674.72 o 9 1 1 27833.47 28612.80 402.20 o 11 1 1 216.61 145.52 8.97 o 13 1 1 11591.25 11333.83 153.68 o 15 1 1 8931.62 7923.83 112.30 o 17 1 1 8095.76 9378.05 132.42 o 19 1 1 1757.46 1562.09 34.82 o 21 1 1 11734.48 13049.81 181.74 o 23 1 1 1126.01 1069.74 30.71 o 25 1 1 11.43 27.51 12.56 o 27 1 1 2247.25 2202.99 53.80 o 29 1 1 2842.74 2580.75 61.10 o 31 1 1 138.57 113.61 19.76 o 33 1 1 1335.80 1528.87 55.76 o 35 1 1 1305.43 1105.99 57.23 o 37 1 1 1.96 -16.74 49.20 o 39 1 1 339.57 272.55 75.95 o 41 1 1 629.48 703.95 96.98 o 43 1 1 149.19 191.71 69.01 o -44 2 1 548.01 548.99 91.26 o -42 2 1 162.34 225.27 47.76 o -40 2 1 8.61 -32.58 32.58 o -38 2 1 526.58 511.64 46.33 o -36 2 1 1135.87 1298.13 53.58 o -34 2 1 44.54 101.15 23.49 o -32 2 1 604.41 652.87 37.64 o -30 2 1 3595.31 3440.93 96.08 o -28 2 1 3350.05 3255.78 91.14 o -26 2 1 128.32 134.48 18.36 o -24 2 1 396.47 416.93 24.97 o -22 2 1 232.83 205.81 17.96 o -20 2 1 639.00 531.70 30.51 o -18 2 1 1870.79 2099.29 45.46 o -16 2 1 58.94 64.71 10.15 o -14 2 1 4194.51 4852.51 71.48 o -12 2 1 3487.70 3724.15 63.08 o -10 2 1 4522.04 4178.64 67.78 o -8 2 1 11467.77 11490.81 185.91 o -6 2 1 20534.22 20222.12 286.97 o -4 2 1 9202.32 11483.82 151.18 o -2 2 1 3363.90 3988.14 56.54 o 0 2 1 39637.15 46269.62 587.82 o 2 2 1 68853.98 75768.41 958.92 o 4 2 1 39022.61 39265.79 500.46 o 6 2 1 500.49 562.16 14.04 o 8 2 1 2512.74 2438.72 39.02 o 10 2 1 11590.57 12550.34 167.63 o 12 2 1 18822.29 19920.24 261.64 o 14 2 1 176.19 145.60 10.99 o 16 2 1 5238.00 5690.57 85.57 o 18 2 1 9615.39 9453.87 134.42 o 20 2 1 3248.21 3225.14 67.02 o 22 2 1 77.30 85.54 15.66 o 24 2 1 45.54 52.84 15.37 o 26 2 1 459.74 420.24 26.19 o 28 2 1 29.32 36.68 16.75 o 30 2 1 83.74 29.00 20.74 o 32 2 1 234.72 259.29 40.66 o 34 2 1 0.88 -9.58 25.47 o 36 2 1 145.96 139.93 33.55 o 38 2 1 35.86 61.83 38.54 o 40 2 1 5.06 17.56 57.78 o 42 2 1 311.08 367.29 82.69 o -43 3 1 89.23 47.77 63.09 o -41 3 1 125.63 110.30 35.23 o -39 3 1 510.59 589.16 51.56 o -37 3 1 24.75 25.34 27.81 o -35 3 1 1075.49 1001.08 88.27 o -33 3 1 943.15 901.08 57.75 o -31 3 1 2.81 -17.58 17.58 o -29 3 1 3146.89 2986.22 77.50 o -27 3 1 590.30 499.35 39.52 o -25 3 1 2741.54 2704.08 108.84 o -23 3 1 2917.42 2839.55 80.29 o -21 3 1 7758.28 7216.50 133.71 o -19 3 1 9583.38 8872.37 200.09 o -17 3 1 1419.27 1634.81 43.12 o -15 3 1 3623.71 3701.55 73.73 o -13 3 1 11754.79 11459.87 191.36 o -11 3 1 3990.01 3537.99 61.93 o -9 3 1 4837.27 6210.39 87.72 o -7 3 1 717.90 737.32 19.42 o -5 3 1 11773.00 11991.42 159.73 o -3 3 1 640.56 591.69 18.35 o -1 3 1 6215.61 5833.22 82.33 o 1 3 1 3847.07 4612.65 67.12 o 3 3 1 8407.37 7880.35 108.45 o 5 3 1 2420.06 2576.32 41.92 o 7 3 1 17337.68 17227.80 226.92 o 9 3 1 1363.89 1540.01 29.65 o 11 3 1 2718.02 2670.35 44.91 o 13 3 1 8579.80 8206.00 116.42 o 15 3 1 5202.85 5268.26 90.01 o 17 3 1 38.28 15.82 11.52 o 19 3 1 4565.84 4285.89 106.36 o 21 3 1 11477.71 12010.34 188.44 o 23 3 1 134.57 163.05 19.35 o 25 3 1 1215.07 1374.95 43.17 o 27 3 1 1473.88 1408.86 51.22 o 29 3 1 1475.52 1465.67 63.62 o 31 3 1 14.57 -2.22 24.82 o 33 3 1 940.58 898.09 56.40 o 35 3 1 1456.70 1570.50 134.18 o 37 3 1 108.09 47.78 53.49 o 39 3 1 64.77 112.49 62.88 o 41 3 1 35.67 105.96 61.04 o -40 4 1 3.85 7.25 34.07 o -38 4 1 626.74 668.17 91.13 o -36 4 1 1427.36 1605.00 144.05 o -34 4 1 20.78 37.84 28.63 o -32 4 1 530.23 455.71 37.10 o -30 4 1 1285.75 1346.80 53.71 o -28 4 1 93.09 108.06 28.44 o -26 4 1 367.09 289.06 28.78 o -24 4 1 2505.70 2355.99 73.63 o -22 4 1 3592.33 3709.92 86.01 o -20 4 1 127.55 168.27 46.78 o -18 4 1 6595.23 6355.03 126.42 o -16 4 1 6906.03 6592.87 125.72 o -14 4 1 360.41 387.60 19.76 o -12 4 1 6328.31 6435.34 105.36 o -10 4 1 9510.63 8770.50 122.93 o -8 4 1 4537.88 4918.37 74.20 o -6 4 1 5342.18 4811.41 72.57 o -4 4 1 25711.59 27776.85 361.13 o -2 4 1 26266.27 28529.05 370.54 o 0 4 1 247.79 200.18 20.71 o 2 4 1 20683.52 21224.85 279.05 o 4 4 1 31097.46 31532.12 408.64 o 6 4 1 215.19 228.92 13.07 o 8 4 1 7525.56 7984.15 113.58 o 10 4 1 6763.62 6523.63 95.62 o 12 4 1 11329.39 11284.40 173.25 o 14 4 1 276.21 334.22 31.56 o 16 4 1 3651.49 3900.73 73.70 o 18 4 1 11298.73 10853.09 171.71 o 20 4 1 522.05 491.39 33.23 o 22 4 1 9391.78 8668.94 164.01 o 24 4 1 643.50 604.91 35.48 o 26 4 1 6.90 -15.94 22.15 o 28 4 1 19.91 -3.66 25.00 o 30 4 1 1013.13 830.52 54.37 o 32 4 1 424.61 443.16 47.03 o 34 4 1 11.90 21.25 35.71 o 36 4 1 1204.72 1240.18 84.96 o 38 4 1 780.65 759.70 61.21 o -37 5 1 62.43 52.34 34.72 o -35 5 1 0.63 -27.13 27.13 o -33 5 1 12.49 21.19 30.43 o -31 5 1 29.55 5.60 31.54 o -29 5 1 192.56 224.04 30.42 o -27 5 1 313.52 391.99 33.89 o -25 5 1 2.00 -20.89 20.89 o -23 5 1 825.86 917.28 43.55 o -21 5 1 941.21 913.76 41.69 o -19 5 1 225.16 215.31 24.39 o -17 5 1 141.23 168.82 22.25 o -15 5 1 1763.18 1563.89 54.10 o -13 5 1 4138.05 4208.33 90.06 o -11 5 1 1465.61 1446.63 109.71 o -9 5 1 387.92 386.71 20.26 o -7 5 1 2101.58 2090.99 45.90 o -5 5 1 3182.64 3177.12 59.07 o -3 5 1 577.01 525.28 19.49 o -1 5 1 88.02 93.83 16.97 o 1 5 1 286.00 367.56 18.95 o 3 5 1 2092.58 1788.49 40.84 o 5 5 1 452.78 476.28 20.29 o 7 5 1 796.66 734.80 29.44 o 9 5 1 382.62 423.87 21.50 o 11 5 1 69.93 53.53 12.87 o 13 5 1 12.64 20.97 12.58 o 15 5 1 61.39 75.57 18.26 o 17 5 1 284.81 274.99 25.33 o 19 5 1 13.72 -13.51 16.28 o 21 5 1 10.33 13.16 17.72 o 23 5 1 42.71 53.07 20.27 o 25 5 1 150.00 194.60 33.10 o 27 5 1 134.81 105.66 41.17 o 29 5 1 56.56 66.10 56.14 o 31 5 1 80.81 100.13 40.90 o 33 5 1 91.14 8.98 31.14 o 35 5 1 8.58 43.56 32.30 o 37 5 1 6.33 0.41 58.59 o -34 6 1 90.89 86.54 35.89 o -32 6 1 784.45 810.03 62.52 o -30 6 1 1452.57 1382.71 73.14 o -28 6 1 76.98 50.34 29.54 o -26 6 1 1497.73 1402.50 85.52 o -24 6 1 4305.89 4243.19 103.28 o -22 6 1 2993.28 2945.46 79.96 o -20 6 1 16.45 17.42 19.83 o -18 6 1 6045.77 5809.43 148.10 o -16 6 1 9963.69 9577.07 180.25 o -14 6 1 1292.43 1200.67 45.86 o -12 6 1 1391.78 1458.59 48.78 o -10 6 1 7249.68 7233.38 139.56 o -8 6 1 6720.48 6974.77 134.33 o -6 6 1 1027.97 984.09 38.25 o -4 6 1 1935.18 2022.75 52.71 o -2 6 1 9607.75 9667.46 140.05 o 0 6 1 68.13 41.06 12.69 o 2 6 1 2688.32 2710.00 63.68 o 4 6 1 469.88 446.25 37.56 o 6 6 1 7.93 2.58 13.92 o 8 6 1 2328.49 2107.48 66.72 o 10 6 1 2374.32 2409.78 63.61 o 12 6 1 579.47 628.03 33.97 o 14 6 1 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