#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/37/2213768.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_2213768_Fobs loop_ _publ_author_name 'Yuan, Wen-Bing' 'Xu, Hong-Wu' 'Li, Jin-Xia' 'Liu, Min' 'Zhang, Qi' _publ_section_title ; Bis[2,4-dibromo-6-(cyclopropyliminomethyl)phenolato]zinc(II) ; _journal_coeditor_code FJ2029 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1702 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 78.343 _cell_angle_beta 82.490 _cell_angle_gamma 72.243 _cell_length_a 7.5490 _cell_length_b 9.8830 _cell_length_c 15.8140 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file fj2029Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 318.85 _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' 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 21277.67 19904.11 375.01 o 2 0 0 29377.82 28536.20 617.83 o 3 0 0 10432.79 10935.37 210.97 o 4 0 0 2912.15 3329.05 71.27 o 5 0 0 5250.81 5417.54 135.19 o 6 0 0 667.54 662.80 32.57 o 7 0 0 6.30 5.68 15.19 o 8 0 0 30.07 25.29 22.35 o 9 0 0 0.16 -13.70 24.88 o -8 1 0 110.09 92.63 27.03 o -7 1 0 399.64 398.00 29.02 o -6 1 0 143.96 121.32 18.49 o -5 1 0 2385.49 2294.14 66.61 o -4 1 0 1211.54 1227.24 48.96 o -3 1 0 1247.78 1172.74 30.02 o -2 1 0 6168.02 6423.74 125.22 o -1 1 0 2844.07 2861.72 57.10 o 0 1 0 242.03 228.81 7.13 o 1 1 0 1153.70 1167.06 28.45 o 2 1 0 4079.31 4111.32 118.54 o 3 1 0 5826.24 5735.69 136.06 o 4 1 0 0.98 1.17 9.89 o 5 1 0 2900.09 2818.70 98.13 o 6 1 0 1286.08 1262.53 47.00 o 7 1 0 161.58 195.98 23.10 o 8 1 0 285.04 301.69 29.00 o 9 1 0 1.65 -35.63 23.76 o -8 2 0 134.48 125.73 39.13 o -7 2 0 706.37 778.63 80.87 o -6 2 0 238.58 267.87 23.34 o -5 2 0 479.89 496.21 24.01 o -4 2 0 1760.26 1658.90 58.47 o -3 2 0 1030.81 1129.07 30.20 o -2 2 0 14190.73 14675.18 280.04 o -1 2 0 23969.33 23974.48 451.98 o 0 2 0 1935.13 1936.99 45.70 o 1 2 0 87.41 81.13 10.50 o 2 2 0 31074.06 29624.20 556.82 o 3 2 0 13185.99 13493.33 306.09 o 4 2 0 676.17 736.68 29.33 o 5 2 0 2108.15 2000.24 60.53 o 6 2 0 919.77 917.47 39.60 o 7 2 0 156.00 152.05 21.76 o 8 2 0 1395.76 1464.90 57.32 o 9 2 0 277.46 279.12 38.21 o -8 3 0 148.79 167.90 47.20 o -7 3 0 558.44 563.27 42.43 o -6 3 0 910.51 900.93 40.30 o -5 3 0 249.45 212.78 17.08 o -4 3 0 598.30 653.36 24.80 o -3 3 0 3.63 5.18 7.68 o -2 3 0 658.55 645.88 22.77 o -1 3 0 380.10 344.90 12.62 o 0 3 0 66.38 64.72 8.59 o 1 3 0 475.42 544.92 18.47 o 2 3 0 224.00 184.62 8.94 o 3 3 0 105.00 104.34 7.68 o 4 3 0 114.57 137.44 14.48 o 5 3 0 70.80 64.02 18.52 o 6 3 0 46.36 52.14 15.63 o 7 3 0 169.34 176.62 22.84 o 8 3 0 620.14 613.86 40.76 o 9 3 0 0.96 -3.74 20.08 o -7 4 0 37.66 50.33 31.58 o -6 4 0 431.48 424.32 34.80 o -5 4 0 1554.41 1633.65 46.49 o -4 4 0 27.59 21.09 11.20 o -3 4 0 3349.07 3309.37 72.86 o -2 4 0 11.30 5.38 7.09 o -1 4 0 6301.08 6797.24 134.04 o 0 4 0 2921.51 2966.51 71.80 o 1 4 0 2477.05 2367.20 58.42 o 2 4 0 4405.09 4560.18 91.33 o 3 4 0 4964.35 5437.65 108.88 o 4 4 0 532.16 447.60 19.78 o 5 4 0 2233.50 2116.64 141.11 o 6 4 0 460.97 486.75 28.52 o 7 4 0 1549.61 1554.16 57.00 o 8 4 0 168.21 154.76 24.28 o 9 4 0 152.92 200.01 51.58 o -6 5 0 166.31 221.43 42.34 o -5 5 0 179.18 159.31 29.54 o -4 5 0 557.73 564.25 25.05 o -3 5 0 1538.44 1497.08 40.91 o -2 5 0 226.19 235.95 13.87 o -1 5 0 3808.42 3846.55 80.32 o 0 5 0 9432.77 9286.55 208.47 o 1 5 0 8.76 43.79 20.51 o 2 5 0 11700.28 11959.12 264.16 o 3 5 0 2622.09 2592.92 58.96 o 4 5 0 935.43 908.30 40.83 o 5 5 0 1289.27 1246.23 44.17 o 6 5 0 2.05 23.02 14.27 o 7 5 0 79.08 78.22 19.06 o 8 5 0 13.33 24.99 18.60 o 9 5 0 29.63 50.81 23.17 o -5 6 0 20.42 -9.27 28.55 o -4 6 0 41.10 48.25 20.82 o -3 6 0 265.75 296.33 21.89 o -2 6 0 109.22 138.16 21.99 o -1 6 0 2109.70 2113.64 58.89 o 0 6 0 130.51 129.14 13.56 o 1 6 0 8578.38 8576.93 194.87 o 2 6 0 5423.04 5816.55 136.47 o 3 6 0 61.18 59.65 11.80 o 4 6 0 1251.64 1363.70 36.97 o 5 6 0 29.50 26.64 13.25 o 6 6 0 72.55 80.50 17.59 o 7 6 0 19.61 46.31 17.67 o 8 6 0 6.53 8.21 18.93 o 9 6 0 0.46 -21.74 21.37 o -5 7 0 73.63 57.44 40.26 o -4 7 0 1096.46 1187.57 57.27 o -3 7 0 40.52 13.01 13.30 o -2 7 0 1751.51 1823.81 56.81 o -1 7 0 171.15 181.01 27.45 o 0 7 0 1289.31 1165.02 56.95 o 1 7 0 383.04 365.59 39.46 o 2 7 0 2218.28 2214.20 75.40 o 3 7 0 1177.68 1084.84 50.12 o 4 7 0 1142.71 1185.01 51.75 o 5 7 0 3201.24 3121.21 241.91 o 6 7 0 9.77 -10.65 26.72 o 7 7 0 1989.06 1764.34 76.34 o 8 7 0 452.73 440.05 41.93 o 9 7 0 44.01 93.72 33.62 o -5 8 0 7.23 1.82 38.61 o -4 8 0 115.35 133.19 46.16 o -3 8 0 1.90 5.79 18.58 o -2 8 0 3.20 5.59 13.42 o -1 8 0 31.02 -8.47 12.67 o 0 8 0 49.00 35.76 13.58 o 1 8 0 212.32 231.18 19.33 o 2 8 0 563.02 522.23 39.28 o 3 8 0 436.89 452.85 31.13 o 4 8 0 11.57 16.66 13.78 o 5 8 0 29.06 55.90 20.86 o 6 8 0 135.17 107.69 31.28 o 7 8 0 45.70 40.55 23.27 o 8 8 0 55.88 28.06 26.29 o -4 9 0 29.79 24.99 40.61 o -3 9 0 246.09 241.73 52.84 o -2 9 0 1168.47 1139.67 46.65 o -1 9 0 0.58 5.19 14.23 o 0 9 0 1390.77 1419.13 49.82 o 1 9 0 961.08 1046.63 41.08 o 2 9 0 0.02 1.60 12.17 o 3 9 0 847.27 985.32 40.48 o 4 9 0 1225.42 1441.93 64.43 o 5 9 0 1.17 -10.68 20.65 o 6 9 0 1152.55 1305.18 66.47 o 7 9 0 317.31 357.81 40.40 o 8 9 0 84.02 77.66 48.63 o -3 10 0 0.36 -5.29 38.96 o -2 10 0 383.65 371.56 39.95 o -1 10 0 349.63 329.27 32.43 o 0 10 0 1.19 -12.77 13.56 o 1 10 0 204.20 218.68 22.78 o 2 10 0 239.16 186.79 22.03 o 3 10 0 23.37 19.72 15.80 o 4 10 0 1.85 7.31 21.13 o 5 10 0 47.75 68.21 26.53 o 6 10 0 77.71 86.53 29.31 o 7 10 0 88.31 126.50 54.79 o -1 11 0 27.34 16.67 25.93 o 0 11 0 12.37 12.61 16.96 o 1 11 0 53.14 43.89 17.51 o 2 11 0 69.23 47.54 24.41 o 3 11 0 42.32 16.59 24.99 o 4 11 0 5.03 0.08 31.97 o 5 11 0 31.73 18.40 25.49 o 6 11 0 1.47 14.26 26.68 o 0 12 0 0.04 -17.09 32.36 o 1 12 0 30.68 26.70 32.81 o 2 12 0 94.75 87.45 22.30 o 3 12 0 1.87 14.00 26.46 o 4 12 0 87.26 35.71 25.09 o 5 12 0 39.50 40.69 38.96 o -4 -12 1 264.99 273.42 36.39 o -3 -12 1 114.63 103.46 23.61 o -2 -12 1 114.99 114.56 37.61 o -1 -12 1 253.41 273.05 29.06 o -6 -11 1 54.37 81.04 37.14 o -5 -11 1 6.23 1.11 24.76 o -4 -11 1 38.55 51.50 31.45 o -3 -11 1 73.87 77.15 20.43 o -2 -11 1 35.80 46.56 18.51 o -1 -11 1 0.35 18.42 17.07 o 0 -11 1 0.68 25.47 17.44 o 1 -11 1 36.34 39.53 24.12 o -7 -10 1 131.12 194.27 36.45 o -6 -10 1 28.07 -5.95 24.90 o -5 -10 1 247.30 247.53 34.66 o -4 -10 1 24.99 15.65 22.58 o -3 -10 1 228.03 169.47 22.10 o -2 -10 1 183.84 209.33 22.55 o -1 -10 1 1.40 6.72 14.81 o 0 -10 1 67.00 51.49 18.34 o 1 -10 1 15.10 32.18 16.94 o 2 -10 1 0.01 -26.03 17.35 o 3 -10 1 20.50 26.64 40.95 o -8 -9 1 174.76 261.58 38.81 o -7 -9 1 104.84 116.95 31.21 o -6 -9 1 15.61 11.70 22.94 o -5 -9 1 56.64 67.19 25.35 o -4 -9 1 0.06 -11.40 18.50 o -3 -9 1 49.47 27.58 15.42 o -2 -9 1 68.07 54.90 15.67 o -1 -9 1 5.76 29.47 14.15 o 0 -9 1 141.96 153.20 20.17 o 1 -9 1 0.08 5.51 15.39 o 2 -9 1 97.14 122.57 26.68 o 3 -9 1 2.52 0.94 18.08 o 4 -9 1 150.61 214.14 53.97 o -8 -8 1 62.00 42.68 27.43 o -7 -8 1 395.47 421.40 79.70 o -6 -8 1 267.67 215.56 29.68 o -5 -8 1 159.16 188.23 28.37 o -4 -8 1 152.41 165.30 51.45 o -3 -8 1 0.59 24.64 13.43 o -2 -8 1 5.28 25.16 12.74 o -1 -8 1 68.23 60.60 14.41 o 0 -8 1 377.63 380.70 23.65 o 1 -8 1 1100.66 1003.12 39.84 o 2 -8 1 9.51 40.36 20.30 o 3 -8 1 1344.51 1229.11 59.44 o 4 -8 1 368.22 356.60 34.50 o 5 -8 1 16.67 65.51 43.56 o -9 -7 1 153.99 157.98 35.84 o -8 -7 1 38.04 32.23 28.72 o -7 -7 1 1379.58 1394.81 66.58 o -6 -7 1 206.97 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421.06 29.73 o -6 1 1 1103.64 1192.40 45.71 o -5 1 1 282.74 281.22 23.11 o -4 1 1 3268.92 3166.74 69.37 o -3 1 1 150.50 156.54 10.39 o -2 1 1 1708.16 1680.21 37.39 o -1 1 1 1290.20 1339.16 28.48 o 0 1 1 2892.77 3051.90 59.13 o 1 1 1 3087.58 3116.41 60.43 o 2 1 1 1369.40 1444.97 31.20 o 3 1 1 139.21 146.11 13.21 o 4 1 1 1053.26 1041.81 27.63 o 5 1 1 1161.54 1090.08 79.96 o 6 1 1 103.17 82.45 16.83 o 7 1 1 951.65 882.91 41.05 o 8 1 1 107.16 86.15 34.53 o 9 1 1 44.20 26.18 26.67 o -8 2 1 8.62 19.52 35.40 o -7 2 1 3.14 -8.95 15.43 o -6 2 1 486.00 414.82 43.12 o -5 2 1 469.77 519.88 27.53 o -4 2 1 2690.62 2606.41 59.89 o -3 2 1 13986.51 15049.39 289.40 o -2 2 1 1092.92 1210.40 34.28 o -1 2 1 101665.02 82276.63 1554.77 o 0 2 1 15764.34 16748.41 315.95 o 1 2 1 25029.72 24507.97 460.61 o 2 2 1 91161.09 76077.63 1426.03 o 3 2 1 22.53 42.22 8.26 o 4 2 1 15167.25 16254.50 370.16 o 5 2 1 2164.21 2178.42 64.42 o 6 2 1 829.37 817.44 54.26 o 7 2 1 596.92 495.02 31.24 o 8 2 1 13.87 31.59 18.76 o 9 2 1 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