#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:17:27 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181157 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/36/2223664.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_2223664_Fobs loop_ _publ_author_name 'Zhu, Xue-Wen' 'Yin, Zhi-Gang' 'Yang, Xu-Zhao' 'Li, Gang-Sen' 'Zhang, Chun-Xia' _publ_section_title ; {4-Bromo-2-[3-(diethylammonio)propyliminomethyl]phenolato}diiodidozinc(II) methanol solvate ; _journal_coeditor_code BX2241 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1293 _journal_page_last m1294 _journal_volume 65 _journal_year 2009 _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 94.358 _cell_angle_gamma 90.000 _cell_length_a 10.8690 _cell_length_b 17.5620 _cell_length_c 11.3770 _exptl_crystal_F_000 1264.00 _reflns_d_resolution_high 0.7829 _cod_data_source_file bx2241Isup2.hkl _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 479.95 _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 92240.33 88219.49 1632.85 o 4 0 0 28255.77 29329.84 572.64 o 6 0 0 78583.39 78793.55 1495.22 o 8 0 0 7775.83 8271.53 219.26 o 10 0 0 714.20 586.66 128.45 o 12 0 0 516.49 576.81 149.26 o 1 1 0 2022.94 2272.88 45.92 o 2 1 0 112209.67 112095.38 1591.13 o 3 1 0 13246.81 14020.09 200.14 o 4 1 0 21210.67 20747.45 293.66 o 5 1 0 28704.37 29548.37 413.78 o 6 1 0 1679.34 1700.84 52.78 o 7 1 0 7281.76 7267.75 135.82 o 8 1 0 9107.46 8807.40 161.66 o 9 1 0 438.25 503.67 47.70 o 10 1 0 117.32 226.87 53.89 o 11 1 0 2694.14 2666.66 266.20 o 12 1 0 459.11 574.34 109.40 o 13 1 0 44.14 86.36 75.39 o 0 2 0 12828.28 13640.64 559.02 o 1 2 0 4064.45 3955.47 76.06 o 2 2 0 2856.11 3377.74 63.55 o 3 2 0 22221.04 23203.71 351.63 o 4 2 0 5844.39 6024.41 113.65 o 5 2 0 3038.92 2990.70 65.57 o 6 2 0 2539.14 2417.53 62.66 o 7 2 0 7610.27 8230.04 148.63 o 8 2 0 164.96 204.69 33.42 o 9 2 0 8511.54 8841.98 495.84 o 10 2 0 847.53 1002.15 199.11 o 11 2 0 3.37 75.06 55.11 o 12 2 0 1071.66 1308.00 151.29 o 13 2 0 1457.11 1734.90 206.22 o 1 3 0 7492.35 7894.00 127.51 o 2 3 0 54681.75 54734.03 794.20 o 3 3 0 22030.40 23312.10 355.15 o 4 3 0 13554.81 13309.12 219.44 o 5 3 0 14.23 152.61 40.76 o 6 3 0 83.02 158.66 24.54 o 7 3 0 3659.74 3720.22 98.50 o 8 3 0 420.02 540.84 45.64 o 9 3 0 550.65 672.22 61.11 o 10 3 0 352.34 391.04 60.37 o 11 3 0 1953.33 1980.48 136.79 o 12 3 0 3.21 -6.67 71.15 o 13 3 0 17.36 64.04 74.54 o 0 4 0 14631.58 14120.87 349.56 o 1 4 0 160.40 367.05 26.36 o 2 4 0 785.20 1169.49 34.02 o 3 4 0 1018.57 965.94 32.63 o 4 4 0 17968.87 17845.43 285.79 o 5 4 0 2304.20 2250.12 62.93 o 6 4 0 649.92 613.45 38.55 o 7 4 0 115.58 113.20 40.36 o 8 4 0 10269.12 9714.90 226.04 o 9 4 0 1252.40 1302.03 89.93 o 10 4 0 2443.94 2246.70 110.12 o 11 4 0 0.72 -23.33 48.11 o 12 4 0 438.75 696.95 146.85 o 13 4 0 120.89 188.92 84.40 o 1 5 0 1601.94 2163.71 57.63 o 2 5 0 36028.74 36280.80 542.15 o 3 5 0 1044.34 1478.86 42.77 o 4 5 0 2144.20 1753.67 50.99 o 5 5 0 394.33 463.14 29.25 o 6 5 0 6719.25 6289.62 132.12 o 7 5 0 449.86 501.09 51.44 o 8 5 0 1012.28 1055.34 73.02 o 9 5 0 4.13 0.45 31.43 o 10 5 0 1334.36 1368.04 93.11 o 11 5 0 410.87 544.64 67.06 o 12 5 0 650.31 656.33 95.62 o 13 5 0 10.55 42.11 74.75 o 0 6 0 351.64 420.25 69.98 o 1 6 0 5366.12 5936.30 124.10 o 2 6 0 189.28 299.31 24.42 o 3 6 0 6990.21 7001.14 130.55 o 4 6 0 606.01 721.45 34.43 o 5 6 0 6398.27 6140.69 150.31 o 6 6 0 4161.72 4342.99 126.06 o 7 6 0 58.85 234.58 39.59 o 8 6 0 2949.90 3050.51 113.06 o 9 6 0 2317.28 2526.58 111.25 o 10 6 0 1.46 96.21 42.69 o 11 6 0 40.82 155.88 61.88 o 12 6 0 1518.36 1491.50 135.70 o 13 6 0 201.40 197.92 79.75 o 1 7 0 13174.63 13416.07 302.79 o 2 7 0 13414.81 13331.14 253.99 o 3 7 0 7360.40 7212.06 156.42 o 4 7 0 15437.98 14888.19 252.07 o 5 7 0 7747.89 8302.58 189.91 o 6 7 0 56.27 282.84 41.47 o 7 7 0 13557.94 13210.69 284.17 o 8 7 0 2783.14 2674.78 109.01 o 9 7 0 2842.61 2862.21 119.62 o 10 7 0 1169.33 1071.71 87.53 o 11 7 0 1197.28 1159.31 95.29 o 12 7 0 31.69 119.34 69.97 o 13 7 0 176.85 186.77 79.35 o 0 8 0 96739.38 98936.77 2264.31 o 1 8 0 45223.14 43745.75 775.10 o 2 8 0 21945.35 21709.31 346.88 o 3 8 0 1087.19 1343.44 64.90 o 4 8 0 7868.63 7931.37 152.02 o 5 8 0 18340.10 17624.91 344.26 o 6 8 0 16868.96 15873.62 322.87 o 7 8 0 7424.17 7235.83 200.07 o 8 8 0 84.89 170.68 44.37 o 9 8 0 682.96 877.02 165.13 o 10 8 0 159.33 126.32 49.83 o 11 8 0 571.63 559.68 74.62 o 12 8 0 278.96 194.63 65.92 o 1 9 0 13272.43 12794.33 249.62 o 2 9 0 17307.25 18593.94 307.18 o 3 9 0 29040.73 27498.81 435.09 o 4 9 0 4486.24 4451.57 126.66 o 5 9 0 13823.04 12985.02 274.53 o 6 9 0 5857.19 5353.04 151.97 o 7 9 0 43.92 93.75 38.56 o 8 9 0 1559.07 1404.04 90.49 o 9 9 0 3212.60 3040.73 126.67 o 10 9 0 274.22 283.79 60.05 o 11 9 0 508.40 523.75 74.58 o 12 9 0 539.75 569.43 86.35 o 0 10 0 49.48 334.97 49.03 o 1 10 0 3381.98 3358.33 86.98 o 2 10 0 3444.52 3424.65 88.31 o 3 10 0 3677.10 3866.73 174.83 o 4 10 0 6159.89 5614.07 175.23 o 5 10 0 31.54 42.28 34.13 o 6 10 0 161.45 160.42 39.19 o 7 10 0 4629.71 4536.43 146.82 o 8 10 0 3974.15 4018.01 143.00 o 9 10 0 1180.67 1165.88 90.96 o 10 10 0 1346.97 1414.37 104.16 o 11 10 0 153.52 129.02 56.50 o 12 10 0 1.47 12.13 56.52 o 1 11 0 4120.72 3989.86 100.42 o 2 11 0 250.68 297.26 32.14 o 3 11 0 8593.70 8438.08 419.97 o 4 11 0 2201.55 1899.90 87.41 o 5 11 0 116.26 225.85 40.88 o 6 11 0 389.18 347.13 51.44 o 7 11 0 514.94 487.66 60.74 o 8 11 0 10.41 -20.11 39.75 o 9 11 0 831.37 796.88 80.38 o 10 11 0 351.45 474.76 71.43 o 11 11 0 707.03 736.65 90.50 o 12 11 0 60.89 88.62 58.83 o 0 12 0 53.70 237.20 53.84 o 1 12 0 11072.85 10202.99 198.45 o 2 12 0 328.35 472.78 146.21 o 3 12 0 446.54 418.28 49.94 o 4 12 0 2316.71 2405.38 101.75 o 5 12 0 2535.22 2522.97 106.05 o 6 12 0 136.90 94.30 39.30 o 7 12 0 22.89 113.86 43.56 o 8 12 0 639.92 629.43 71.95 o 9 12 0 481.61 649.92 77.60 o 10 12 0 624.68 679.47 86.02 o 11 12 0 3.46 21.59 53.88 o 1 13 0 236.76 350.75 39.44 o 2 13 0 1570.97 1490.59 103.89 o 3 13 0 84.62 87.17 34.87 o 4 13 0 161.92 165.98 56.81 o 5 13 0 548.94 551.03 61.63 o 6 13 0 3468.89 3428.94 149.77 o 7 13 0 1598.02 1550.06 110.13 o 8 13 0 963.91 858.26 85.02 o 9 13 0 8.43 -58.00 43.00 o 10 13 0 508.66 508.07 78.93 o 11 13 0 171.04 223.57 73.67 o 0 14 0 5619.52 4789.68 156.16 o 1 14 0 3496.73 3214.36 113.63 o 2 14 0 21.84 23.49 33.45 o 3 14 0 88.21 149.51 41.93 o 4 14 0 1213.40 1287.57 85.83 o 5 14 0 1089.04 1055.82 83.68 o 6 14 0 30.98 27.21 49.16 o 7 14 0 446.22 425.32 65.00 o 8 14 0 415.94 390.03 68.74 o 9 14 0 112.05 130.01 55.37 o 10 14 0 314.23 185.10 76.31 o 1 15 0 2334.08 2283.17 88.13 o 2 15 0 899.56 925.47 82.23 o 3 15 0 8080.11 8000.98 211.06 o 4 15 0 33.08 40.16 41.30 o 5 15 0 2.39 183.44 51.97 o 6 15 0 66.70 94.30 50.56 o 7 15 0 899.38 1105.27 105.87 o 8 15 0 141.95 219.27 60.36 o 9 15 0 644.39 812.93 92.66 o 10 15 0 133.07 175.15 66.48 o 0 16 0 241.62 682.86 97.66 o 1 16 0 7049.91 6461.75 159.38 o 2 16 0 181.43 289.69 53.54 o 3 16 0 354.45 415.65 60.42 o 4 16 0 23.14 176.43 51.59 o 5 16 0 5064.38 4942.25 169.87 o 6 16 0 19.97 133.92 52.68 o 7 16 0 356.60 537.81 77.47 o 8 16 0 178.36 226.66 60.62 o 9 16 0 276.28 487.68 74.11 o 1 17 0 2263.33 2248.81 111.10 o 2 17 0 101.47 209.84 68.83 o 3 17 0 7024.80 6806.74 200.73 o 4 17 0 234.56 404.94 65.40 o 5 17 0 413.64 488.32 71.12 o 6 17 0 624.11 512.06 74.48 o 7 17 0 583.45 713.63 86.73 o 8 17 0 12.58 45.64 55.30 o 9 17 0 370.99 314.21 75.12 o 0 18 0 824.87 939.13 116.41 o 1 18 0 394.57 239.34 69.29 o 2 18 0 880.75 913.29 82.61 o 3 18 0 7.95 14.09 52.18 o 4 18 0 602.67 503.03 71.10 o 5 18 0 234.06 329.12 66.79 o 6 18 0 40.45 74.82 66.54 o 7 18 0 77.58 122.43 61.60 o 8 18 0 1297.54 1426.06 121.74 o 1 19 0 397.32 473.50 81.27 o 2 19 0 0.97 87.05 62.50 o 3 19 0 1075.25 1097.70 95.40 o 4 19 0 316.15 294.46 64.26 o 5 19 0 103.63 85.91 55.42 o 6 19 0 474.35 377.51 74.98 o 7 19 0 0.72 85.22 70.84 o 0 20 0 221.04 481.02 161.12 o 1 20 0 1584.99 1458.20 129.98 o 2 20 0 357.60 360.76 89.58 o 3 20 0 43.59 44.53 66.94 o 4 20 0 2.79 29.84 56.21 o 5 20 0 637.11 838.52 96.92 o 6 20 0 52.76 -2.29 71.72 o 1 21 0 312.98 431.55 90.75 o 2 21 0 11.68 33.91 65.58 o 3 21 0 16.89 5.36 73.88 o 4 21 0 42.70 15.60 112.87 o 0 22 0 331.42 373.61 180.18 o 1 22 0 72.22 133.83 117.31 o 2 22 0 62.52 33.38 94.11 o -13 0 1 85.37 267.83 106.02 o -11 0 1 1039.81 935.54 173.90 o -9 0 1 8074.70 7219.44 396.16 o -7 0 1 829.85 1060.21 70.46 o -5 0 1 27805.13 26512.33 532.06 o -3 0 1 27636.17 28833.22 556.04 o -1 0 1 10335.76 10125.52 395.82 o 1 0 1 50313.61 47731.32 1083.09 o 3 0 1 15256.87 14525.63 292.94 o 5 0 1 53747.83 55890.44 1067.84 o 7 0 1 19636.07 18793.88 406.42 o 9 0 1 1004.66 1176.55 139.61 o 11 0 1 286.48 465.21 130.89 o 13 0 1 80.67 6.51 127.87 o -13 1 1 155.40 221.16 84.85 o -12 1 1 27.33 85.56 99.27 o -11 1 1 553.69 471.64 95.86 o -10 1 1 1129.06 1189.21 79.22 o -9 1 1 3360.02 3193.81 100.13 o -8 1 1 191.30 302.01 46.16 o -7 1 1 17865.57 17452.18 271.70 o -6 1 1 2307.81 2300.64 61.93 o -5 1 1 2327.05 2423.04 59.08 o -4 1 1 1477.84 1514.57 48.47 o -3 1 1 36826.31 37796.22 556.99 o -2 1 1 4063.86 4875.12 85.24 o -1 1 1 47817.23 49756.53 715.41 o 0 1 1 2131.44 2439.50 48.79 o 1 1 1 5958.94 6973.10 123.10 o 2 1 1 1868.87 1909.82 40.09 o 3 1 1 94760.86 94287.16 1238.75 o 4 1 1 1990.84 1877.84 44.78 o 5 1 1 14615.43 13866.92 210.77 o 6 1 1 4101.07 3965.68 83.91 o 7 1 1 167.85 216.32 26.65 o 8 1 1 201.63 260.36 34.74 o 9 1 1 2494.13 2355.66 121.11 o 10 1 1 1801.17 1789.55 172.28 o 11 1 1 930.45 1232.62 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