#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/91/2219174.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_2219174_Fobs loop_ _publ_author_name 'Zhu, Xue-Wen' 'Yang, Xu-Zhao' _publ_section_title ; Dibromido{(E)-2-ethoxy-6-[3-(methylammonio)propyliminomethyl]phenolato}zinc(II) ; _journal_coeditor_code SJ2525 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1092 _journal_page_last m1093 _journal_volume 64 _journal_year 2008 _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 114.482 _cell_angle_gamma 90.000 _cell_length_a 17.8836 _cell_length_b 14.3738 _cell_length_c 14.9916 _exptl_crystal_F_000 1824.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file sj2525Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 840.80 _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 201812.06 224967.97 5238.81 o 4 0 0 94223.10 125449.86 2944.29 o 6 0 0 197474.88 204718.55 4796.51 o 8 0 0 1996.85 2927.03 153.03 o 10 0 0 9304.56 8262.03 405.30 o 12 0 0 796.24 689.05 220.08 o 14 0 0 15922.53 17035.97 747.30 o 16 0 0 9653.18 10133.19 616.60 o 18 0 0 373.98 62.98 535.63 o 20 0 0 1215.20 1905.39 489.74 o 1 1 0 4155.93 2715.47 56.87 o 3 1 0 1261.48 783.92 49.10 o 5 1 0 19470.08 14904.78 315.79 o 7 1 0 4065.43 4377.00 176.78 o 9 1 0 601.34 631.33 68.20 o 11 1 0 718.63 390.09 101.31 o 13 1 0 4507.49 4134.88 260.43 o 15 1 0 790.23 530.93 205.50 o 17 1 0 47.61 -179.89 219.75 o 19 1 0 615.38 485.01 272.07 o 0 2 0 41200.84 35414.71 858.69 o 4 2 0 20961.15 22676.89 449.02 o 6 2 0 6148.24 6898.56 187.09 o 8 2 0 1012.12 1672.76 131.81 o 10 2 0 2282.29 2715.59 148.11 o 12 2 0 55.53 285.23 167.35 o 14 2 0 141.78 307.86 185.45 o 16 2 0 83.36 277.85 213.82 o 18 2 0 209.10 149.64 241.88 o 20 2 0 210.70 759.42 316.57 o 5 3 0 28317.65 23566.10 479.57 o 7 3 0 19912.32 22359.18 476.60 o 9 3 0 1608.89 2387.11 138.52 o 11 3 0 3227.96 3142.54 176.26 o 13 3 0 4030.45 3800.33 216.75 o 15 3 0 3657.82 3248.24 277.88 o 17 3 0 135.79 249.55 365.20 o 19 3 0 498.06 464.19 331.02 o 0 4 0 389244.31 394493.66 9166.69 o 2 4 0 74924.09 105126.50 1924.80 o 4 4 0 34351.93 37938.29 666.10 o 6 4 0 50354.20 42705.06 834.69 o 8 4 0 476.28 324.92 87.19 o 10 4 0 6401.06 6681.08 266.42 o 12 4 0 153.92 135.15 124.20 o 14 4 0 10907.24 12136.76 518.29 o 16 4 0 6707.71 6948.77 380.36 o 18 4 0 34.72 -226.38 247.74 o 20 4 0 711.00 1197.53 485.96 o 1 5 0 6291.94 5220.85 215.01 o 3 5 0 2641.48 2494.93 91.31 o 5 5 0 47403.37 54610.52 949.87 o 7 5 0 46.55 161.46 80.75 o 9 5 0 487.96 463.79 107.71 o 11 5 0 6012.73 5351.69 229.44 o 13 5 0 689.00 1126.51 169.77 o 15 5 0 5.41 -132.05 200.32 o 17 5 0 182.46 319.80 243.18 o 19 5 0 113.51 -105.34 409.14 o 0 6 0 20910.94 20910.12 559.88 o 2 6 0 37970.50 39128.44 695.44 o 4 6 0 19490.83 20466.70 396.49 o 6 6 0 21985.86 21617.87 425.58 o 8 6 0 4736.07 4933.08 201.65 o 10 6 0 43.22 -97.27 109.58 o 12 6 0 330.15 296.91 141.88 o 14 6 0 231.24 3.16 257.15 o 16 6 0 1274.15 1389.95 268.47 o 18 6 0 980.31 921.26 415.63 o 1 7 0 15767.90 17152.85 345.36 o 3 7 0 4697.26 4758.85 174.46 o 5 7 0 18742.04 16888.69 351.25 o 7 7 0 2905.91 2574.32 153.50 o 9 7 0 419.52 719.90 129.63 o 11 7 0 3470.67 3019.26 216.69 o 13 7 0 1118.09 1128.43 181.34 o 15 7 0 137.74 22.62 191.48 o 17 7 0 174.03 410.05 386.24 o 0 8 0 10118.75 7935.55 311.19 o 2 8 0 715.63 1055.33 153.26 o 4 8 0 2971.15 3235.18 134.17 o 6 8 0 5744.52 5021.75 174.88 o 8 8 0 3486.14 3915.90 197.77 o 10 8 0 1253.43 1406.13 164.87 o 12 8 0 267.64 457.08 176.90 o 14 8 0 490.09 260.57 340.22 o 16 8 0 266.46 383.47 274.32 o 18 8 0 434.51 1097.76 509.63 o 1 9 0 316.64 160.20 76.62 o 3 9 0 2525.73 2684.23 131.80 o 5 9 0 9014.63 8886.39 245.55 o 7 9 0 110.93 86.28 110.99 o 9 9 0 2668.55 2699.25 207.61 o 11 9 0 6955.62 6960.28 331.75 o 13 9 0 93.82 -42.04 216.65 o 15 9 0 74.00 -236.48 239.86 o 17 9 0 138.19 124.67 436.67 o 0 10 0 12673.67 11540.36 480.63 o 2 10 0 9805.44 9117.02 277.44 o 4 10 0 3391.89 3348.86 157.76 o 6 10 0 8754.90 7665.30 265.84 o 8 10 0 893.80 703.26 202.94 o 10 10 0 3.13 -59.65 166.92 o 12 10 0 2.41 140.61 217.84 o 14 10 0 139.31 -390.80 282.96 o 16 10 0 1029.07 729.90 411.36 o 1 11 0 1299.19 1096.26 147.25 o 3 11 0 2964.40 2966.84 157.85 o 5 11 0 3860.46 3634.84 236.06 o 7 11 0 30.18 176.87 158.00 o 9 11 0 1854.05 1882.66 230.15 o 11 11 0 4112.99 4182.46 349.83 o 13 11 0 0.47 130.31 259.12 o 15 11 0 73.63 29.95 303.12 o 0 12 0 277.62 301.73 174.02 o 2 12 0 8651.54 8173.39 284.42 o 4 12 0 12854.10 11483.62 354.41 o 6 12 0 21.67 182.52 207.55 o 8 12 0 1343.38 1593.02 506.15 o 10 12 0 853.72 996.15 247.19 o 12 12 0 1196.49 1028.71 288.96 o 14 12 0 302.31 -192.25 439.03 o 1 13 0 91.18 175.01 204.40 o 3 13 0 758.57 933.62 165.57 o 5 13 0 704.65 1030.35 200.83 o 7 13 0 167.59 274.96 228.79 o 9 13 0 866.26 1410.85 278.51 o 11 13 0 778.39 732.65 285.06 o 13 13 0 204.96 -338.92 298.34 o 0 14 0 1442.47 1094.70 675.03 o 2 14 0 957.60 966.03 212.41 o 4 14 0 27.72 -22.39 221.14 o 6 14 0 166.78 -47.71 305.17 o 8 14 0 21.63 -133.18 241.00 o 10 14 0 18.89 282.91 276.18 o 12 14 0 50.58 344.18 349.44 o 1 15 0 156.11 255.44 212.98 o 3 15 0 533.96 118.87 317.42 o 5 15 0 2708.81 2443.90 426.41 o 7 15 0 1022.76 694.80 378.13 o 9 15 0 1374.91 1846.64 336.52 o 11 15 0 1659.10 1622.15 383.24 o 0 16 0 1950.52 1566.10 369.66 o 2 16 0 4247.69 4737.10 505.55 o 4 16 0 2747.24 2588.52 457.73 o 6 16 0 333.16 516.09 391.58 o 8 16 0 662.80 2102.03 717.37 o 10 16 0 25.30 204.89 418.17 o 1 17 0 2.07 623.10 533.63 o 3 17 0 42.83 652.03 389.01 o 5 17 0 32.42 343.92 962.21 o 7 17 0 37.66 116.16 500.48 o 2 18 0 475.99 1032.11 667.04 o 4 18 0 278.84 -816.42 579.17 o -21 1 1 237.48 -60.10 320.30 o -19 1 1 59.93 -147.43 245.78 o -17 1 1 834.72 1010.56 239.61 o -15 1 1 4067.79 4137.71 287.82 o -13 1 1 389.94 496.02 157.42 o -11 1 1 3200.32 2104.75 116.43 o -9 1 1 6980.38 7236.34 210.83 o -7 1 1 6960.52 10311.83 221.75 o -5 1 1 21572.13 18002.41 332.42 o -3 1 1 14382.79 13729.70 272.80 o -1 1 1 4257.60 7012.46 142.97 o 1 1 1 22023.44 22663.65 388.25 o 3 1 1 16425.89 12858.28 239.09 o 5 1 1 9064.17 9401.52 198.21 o 7 1 1 20681.60 20588.89 396.12 o 9 1 1 2118.23 1431.46 93.72 o 11 1 1 53.30 87.75 98.56 o 13 1 1 3808.97 3625.70 257.34 o 15 1 1 27.48 -114.02 196.13 o 17 1 1 11.38 -128.46 227.80 o 19 1 1 338.32 1103.46 305.33 o -20 2 1 246.20 352.17 407.71 o -18 2 1 30.70 119.83 231.80 o -16 2 1 2730.90 3575.39 295.08 o -14 2 1 12.20 61.72 164.69 o -12 2 1 7252.33 7048.40 251.73 o -10 2 1 3025.04 2527.23 147.43 o -8 2 1 78463.34 83505.36 1568.69 o -6 2 1 130134.11 127842.08 2340.68 o -4 2 1 230.50 225.10 38.58 o -2 2 1 79674.30 81699.01 1359.72 o 0 2 1 171250.33 194658.63 3502.69 o 4 2 1 69300.30 78896.99 1458.16 o 6 2 1 13802.61 14236.70 322.27 o 8 2 1 12468.65 8849.86 264.48 o 10 2 1 590.55 402.62 101.86 o 12 2 1 7.34 27.33 113.72 o 14 2 1 19914.71 21735.69 629.16 o 16 2 1 5322.96 5779.31 358.29 o 18 2 1 401.53 262.69 267.47 o 20 2 1 2065.15 2559.01 699.20 o -19 3 1 0.02 -118.76 283.61 o -17 3 1 520.34 740.03 245.01 o -15 3 1 2498.61 2647.89 259.45 o -13 3 1 1728.30 1852.56 202.00 o -11 3 1 5026.82 4378.99 214.48 o -9 3 1 3185.32 2564.58 160.12 o -7 3 1 115.34 49.40 61.19 o -5 3 1 19150.31 19898.85 370.33 o -3 3 1 10534.37 8366.58 172.14 o -1 3 1 28532.00 28148.33 538.84 o 1 3 1 1065.38 1202.51 48.36 o 3 3 1 22053.37 18187.99 334.95 o 5 3 1 11206.40 10314.67 248.34 o 7 3 1 556.12 684.98 103.49 o 9 3 1 17845.65 16271.70 394.00 o 11 3 1 1397.81 1156.73 134.77 o 13 3 1 288.77 467.34 185.70 o 15 3 1 1294.69 2166.40 262.82 o 17 3 1 294.63 326.01 272.90 o 19 3 1 283.22 355.46 294.08 o -20 4 1 394.67 810.12 372.84 o -18 4 1 1197.21 1236.65 267.58 o -16 4 1 1861.97 1946.99 297.20 o -14 4 1 895.88 563.54 200.59 o -12 4 1 1230.74 1151.53 144.15 o -10 4 1 3221.32 3311.80 220.78 o -8 4 1 42703.90 48873.75 960.23 o -6 4 1 62051.38 67251.78 1154.44 o -4 4 1 70310.43 86606.16 1461.15 o -2 4 1 109036.10 126923.34 2112.39 o 0 4 1 51702.55 60748.08 1127.71 o 2 4 1 3842.66 4836.81 120.95 o 4 4 1 2361.25 2317.01 87.70 o 6 4 1 526.79 850.14 87.96 o 8 4 1 468.27 410.71 98.57 o 10 4 1 3194.19 2998.80 173.39 o 12 4 1 8256.76 7146.76 276.80 o 14 4 1 5431.00 5188.83 327.69 o 16 4 1 1180.35 1368.03 389.15 o 18 4 1 1728.77 1942.73 360.45 o -19 5 1 58.63 89.56 338.72 o -17 5 1 7.98 95.43 230.01 o -15 5 1 2608.96 2238.87 252.04 o -13 5 1 923.06 1058.01 161.79 o -11 5 1 174.23 102.00 111.40 o -9 5 1 7815.05 7196.26 238.70 o -7 5 1 6528.39 7408.47 188.47 o -3 5 1 24869.26 22792.32 422.76 o -1 5 1 4328.20 3585.01 121.55 o 1 5 1 21149.53 24440.84 445.92 o 3 5 1 9006.79 5489.59 143.75 o 5 5 1 1555.27 1338.81 77.35 o 7 5 1 27292.40 28521.31 605.67 o 9 5 1 428.87 359.83 109.97 o 11 5 1 42.22 108.73 122.95 o 13 5 1 4864.97 4642.96 248.27 o 15 5 1 247.48 97.80 220.77 o 17 5 1 173.10 183.05 283.71 o 19 5 1 427.28 690.55 407.19 o -18 6 1 73.78 164.31 334.84 o -16 6 1 2214.16 3144.29 622.86 o -14 6 1 720.41 564.48 166.66 o -12 6 1 5920.35 6214.22 282.47 o -10 6 1 1916.76 2388.54 164.62 o -8 6 1 10067.93 8973.69 267.21 o -6 6 1 30847.05 26797.32 509.61 o -4 6 1 6594.47 7778.25 262.58 o -2 6 1 18254.49 15438.57 310.34 o 0 6 1 49099.84 47381.11 907.80 o 2 6 1 659.66 553.69 61.58 o 4 6 1 4929.25 5086.30 168.74 o 6 6 1 11198.60 11074.13 256.04 o 8 6 1 6391.66 5018.16 207.52 o 10 6 1 4.90 -31.24 124.61 o 12 6 1 640.69 679.17 162.36 o 14 6 1 2432.79 3326.94 335.07 o 16 6 1 154.27 175.35 273.28 o 18 6 1 23.53 64.92 323.29 o -19 7 1 23.43 214.98 463.60 o -17 7 1 1587.68 2478.67 642.28 o -15 7 1 204.56 56.51 240.79 o -13 7 1 1980.80 1968.48 196.63 o -11 7 1 9314.78 9827.50 326.70 o -9 7 1 1307.87 1555.47 144.69 o -7 7 1 2872.43 3716.31 144.91 o -5 7 1 5458.38 5067.57 172.55 o -3 7 1 1558.05 1241.70 86.53 o -1 7 1 150.76 281.12 61.00 o 1 7 1 1190.43 1165.27 83.84 o 3 7 1 25411.43 27573.14 669.92 o 5 7 1 4850.93 5486.28 201.14 o 7 7 1 263.62 329.29 105.12 o 9 7 1 9588.71 8356.84 286.78 o 11 7 1 3856.17 3608.20 221.44 o 13 7 1 67.92 -66.51 170.79 o 15 7 1 823.61 937.34 224.70 o 17 7 1 0.90 51.50 308.03 o -18 8 1 549.54 1100.06 455.56 o -16 8 1 1162.63 1760.26 398.38 o -14 8 1 239.24 233.16 201.67 o -12 8 1 1707.06 1627.30 185.47 o -10 8 1 11267.31 11278.46 345.16 o -8 8 1 23413.13 23126.62 532.32 o -6 8 1 39002.68 39534.76 809.65 o -4 8 1 61669.11 64765.58 1136.88 o -2 8 1 85665.05 94608.88 1996.83 o 0 8 1 51101.36 49434.94 880.86 o 2 8 1 14615.32 16624.38 347.71 o 4 8 1 12092.48 13186.28 298.71 o 6 8 1 3270.82 3208.50 168.55 o 8 8 1 4162.21 3565.93 194.68 o 10 8 1 4233.94 3979.63 265.66 o 12 8 1 2226.27 3017.07 259.98 o 14 8 1 3755.30 3857.21 295.35 o 16 8 1 1706.78 1378.81 434.03 o -17 9 1 194.44 -263.79 309.06 o -15 9 1 607.76 578.22 263.35 o -13 9 1 95.60 -11.18 214.93 o -11 9 1 4585.65 5509.25 333.46 o -9 9 1 3804.65 3711.02 208.03 o -7 9 1 1074.36 906.05 199.14 o -5 9 1 1030.62 1048.70 106.79 o -3 9 1 12447.94 11290.81 274.68 o -1 9 1 2581.68 1902.91 123.76 o 1 9 1 3716.30 3816.00 162.25 o 3 9 1 4908.67 4019.53 171.41 o 5 9 1 312.91 206.53 102.16 o 7 9 1 2075.57 1718.70 184.76 o 9 9 1 66.42 106.38 157.98 o 11 9 1 52.17 -172.76 166.65 o 13 9 1 288.96 187.24 233.61 o 15 9 1 185.32 321.32 279.92 o 17 9 1 39.37 261.99 436.27 o -16 10 1 178.62 291.60 519.65 o -14 10 1 187.95 67.54 274.63 o -12 10 1 6.23 -181.27 212.22 o -10 10 1 2605.29 2848.84 305.25 o -8 10 1 105.29 181.00 128.44 o -6 10 1 126.52 403.85 122.00 o -4 10 1 19850.84 19569.10 420.12 o -2 10 1 1798.95 2322.41 136.70 o 0 10 1 2016.46 2822.32 141.37 o 2 10 1 23218.68 22177.76 458.57 o 4 10 1 1961.26 2483.23 139.78 o 6 10 1 18.71 -54.76 138.72 o 8 10 1 3622.52 3393.10 247.52 o 10 10 1 1450.08 1727.21 356.06 o 12 10 1 945.69 1025.16 227.86 o 14 10 1 252.47 -45.55 266.70 o 16 10 1 273.97 -277.97 504.42 o -17 11 1 1173.41 1217.45 594.34 o -15 11 1 425.13 645.59 301.82 o -13 11 1 753.30 50.28 241.19 o -11 11 1 3576.49 2897.67 480.57 o -9 11 1 2119.49 2047.92 265.75 o -7 11 1 4.84 166.58 132.58 o -5 11 1 1432.55 1925.60 142.86 o -3 11 1 470.02 560.94 109.75 o -1 11 1 74.91 75.20 150.70 o 1 11 1 970.05 759.22 116.19 o 3 11 1 1532.80 1849.81 160.19 o 5 11 1 5136.05 6129.11 296.99 o 7 11 1 7.30 -213.97 142.65 o 9 11 1 1094.76 960.27 215.96 o 11 11 1 1289.75 1766.56 289.29 o 13 11 1 133.59 -528.58 352.38 o 15 11 1 246.57 21.43 320.24 o -16 12 1 271.50 -26.36 646.27 o -14 12 1 0.52 -74.47 281.67 o -12 12 1 1.11 49.03 233.40 o -10 12 1 191.83 390.27 329.78 o -8 12 1 1603.94 1973.08 287.88 o -6 12 1 6018.68 6297.74 362.34 o -4 12 1 3821.24 4286.28 198.29 o -2 12 1 3785.91 3937.46 189.12 o 0 12 1 7365.27 7660.06 316.03 o 2 12 1 1572.48 2096.20 203.80 o 4 12 1 58.45 92.85 162.38 o 6 12 1 497.98 516.09 184.27 o 8 12 1 1077.10 1084.10 213.02 o 10 12 1 847.93 879.93 270.29 o 12 12 1 409.84 211.17 274.93 o 14 12 1 738.86 723.57 339.34 o -15 13 1 181.44 139.80 595.94 o -13 13 1 688.82 723.05 316.61 o -11 13 1 1974.62 2346.13 522.53 o -9 13 1 4.78 69.01 232.30 o -7 13 1 291.40 180.58 218.72 o -5 13 1 1151.53 1382.49 248.35 o -3 13 1 629.91 833.43 162.66 o -1 13 1 8.61 -20.08 141.68 o 1 13 1 298.01 340.36 150.30 o 3 13 1 3860.58 4011.58 275.81 o 5 13 1 1157.10 1156.84 217.05 o 7 13 1 1.00 249.70 204.26 o 9 13 1 983.54 949.57 282.23 o 11 13 1 474.33 425.39 292.01 o 13 13 1 44.42 -469.66 313.11 o -12 14 1 56.03 781.96 319.36 o -10 14 1 891.99 1302.87 302.67 o -8 14 1 327.68 233.28 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