#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/28/2212890.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_2212890_Fobs loop_ _publ_author_name 'Tai, Xi-Shi' 'Yin, Jie' 'Hao, Ming-Yang' _publ_section_title ; Bis{4-bromo-2-[tris(hydroxymethyl)methyliminomethyl]phenolato}zinc(II) methanol disolvate ; _journal_coeditor_code HB2312 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1061 _journal_page_last m1062 _journal_volume 63 _journal_year 2007 _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 101.766 _cell_angle_gamma 90.000 _cell_length_a 10.6596 _cell_length_b 12.5876 _cell_length_c 21.8163 _exptl_crystal_F_000 1480.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file hb2312Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 70121A in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 364.37 _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 56325.44 51054.80 2561.38 o 4 0 0 3687.93 3317.54 109.32 o 6 0 0 3362.82 2683.36 155.37 o 8 0 0 12467.81 12402.86 456.75 o 1 1 0 16914.60 16843.79 1182.12 o 2 1 0 14244.35 14723.60 261.41 o 3 1 0 8496.92 8753.53 146.18 o 4 1 0 4482.97 4764.62 91.25 o 5 1 0 7759.82 8088.17 140.28 o 6 1 0 7.71 13.30 18.78 o 7 1 0 4.44 -21.16 32.18 o 8 1 0 151.57 83.61 49.36 o 9 1 0 411.43 325.55 88.68 o 0 2 0 51975.75 51216.73 1659.56 o 1 2 0 934.71 926.62 35.13 o 2 2 0 2645.77 2881.06 138.38 o 3 2 0 3560.13 4041.55 74.15 o 4 2 0 11677.82 11394.34 186.36 o 5 2 0 252.72 269.71 26.93 o 6 2 0 4733.24 4508.94 109.61 o 7 2 0 4053.45 4050.63 106.44 o 8 2 0 6396.97 6434.53 191.27 o 9 2 0 0.35 -37.39 77.06 o 10 2 0 2.39 -15.62 84.81 o 1 3 0 9402.02 10269.37 238.50 o 2 3 0 12983.85 13699.46 207.74 o 3 3 0 2061.54 2528.20 77.51 o 4 3 0 9304.69 10215.79 186.85 o 5 3 0 4796.21 4799.90 87.99 o 6 3 0 2844.66 2714.31 65.27 o 7 3 0 223.49 150.20 37.15 o 8 3 0 1230.93 1272.78 84.68 o 9 3 0 1118.35 1205.54 131.09 o 10 3 0 3849.93 3879.14 221.37 o 0 4 0 14419.64 16655.21 390.09 o 1 4 0 4584.31 4569.28 88.78 o 2 4 0 3163.69 3820.26 74.29 o 3 4 0 693.00 740.24 29.34 o 4 4 0 13925.54 15029.23 267.36 o 5 4 0 3216.24 3398.97 92.63 o 6 4 0 631.03 742.43 50.03 o 7 4 0 1179.08 1113.10 93.98 o 8 4 0 5.79 -42.08 88.06 o 9 4 0 10.52 -52.89 89.71 o 10 4 0 78.98 140.89 104.87 o 1 5 0 2465.74 2505.73 61.50 o 2 5 0 70.83 50.61 20.93 o 3 5 0 2878.99 3016.34 70.02 o 4 5 0 3611.66 3633.08 97.47 o 5 5 0 4852.65 5036.54 125.17 o 6 5 0 5152.26 4925.00 126.70 o 7 5 0 75.71 -27.88 54.84 o 8 5 0 2014.90 2040.76 110.24 o 9 5 0 108.35 27.24 90.96 o 10 5 0 1847.75 1956.04 188.88 o 11 5 0 0.85 -130.29 117.52 o 0 6 0 6084.64 6391.92 176.08 o 1 6 0 482.57 622.62 43.65 o 2 6 0 9395.09 9946.22 180.59 o 3 6 0 181.09 209.75 29.74 o 4 6 0 6045.74 6176.97 123.64 o 5 6 0 5878.04 6133.57 150.24 o 6 6 0 36.30 -41.35 48.11 o 7 6 0 3293.94 3009.94 252.03 o 8 6 0 1422.94 1545.03 109.72 o 9 6 0 1206.88 1223.78 163.00 o 10 6 0 250.41 182.84 127.67 o 11 6 0 427.58 287.25 139.18 o 1 7 0 42.81 30.15 31.01 o 2 7 0 1852.43 1729.48 58.97 o 3 7 0 23.72 -1.14 29.41 o 4 7 0 260.44 179.01 32.51 o 5 7 0 31.95 16.65 40.17 o 6 7 0 3374.59 3652.42 148.03 o 7 7 0 184.51 72.88 72.33 o 8 7 0 1087.84 1245.71 109.89 o 9 7 0 376.59 193.78 86.76 o 10 7 0 302.94 435.78 145.68 o 0 8 0 1277.09 1358.94 81.44 o 1 8 0 15.91 1.37 33.61 o 2 8 0 5054.48 5204.16 115.99 o 3 8 0 560.63 677.80 47.89 o 4 8 0 4782.52 4872.73 174.14 o 5 8 0 1003.13 1052.78 84.69 o 6 8 0 1755.42 1818.78 119.68 o 7 8 0 420.00 350.66 149.04 o 8 8 0 1682.98 1816.13 132.25 o 9 8 0 906.75 1285.76 125.73 o 10 8 0 170.23 307.20 136.56 o 1 9 0 133.94 98.69 40.43 o 2 9 0 377.03 336.21 44.10 o 3 9 0 2085.72 1931.58 74.95 o 4 9 0 81.96 46.81 39.30 o 5 9 0 254.32 231.99 135.87 o 6 9 0 331.94 259.32 159.13 o 7 9 0 420.21 285.56 117.92 o 8 9 0 42.22 197.51 89.54 o 9 9 0 231.43 204.70 174.35 o 0 10 0 2365.87 2433.38 118.40 o 1 10 0 171.99 166.12 47.46 o 2 10 0 1899.63 1887.37 74.26 o 3 10 0 640.29 692.45 83.17 o 4 10 0 955.23 1176.04 71.19 o 5 10 0 1.59 -51.38 73.35 o 6 10 0 542.32 540.53 112.05 o 7 10 0 53.25 -3.63 155.77 o 8 10 0 539.17 736.83 114.24 o 9 10 0 40.17 -28.98 98.66 o 1 11 0 3819.71 3348.25 100.51 o 2 11 0 5.82 -6.77 45.70 o 3 11 0 1631.93 1522.23 118.87 o 4 11 0 11.84 57.09 57.70 o 5 11 0 519.82 561.60 103.54 o 6 11 0 1543.30 1643.02 155.65 o 7 11 0 109.36 145.05 97.98 o 8 11 0 388.94 409.63 148.93 o 0 12 0 222.91 415.37 83.78 o 1 12 0 32.91 -8.61 51.48 o 2 12 0 852.46 803.10 68.06 o 3 12 0 64.72 78.06 60.43 o 4 12 0 298.81 242.54 122.14 o 5 12 0 415.75 428.96 103.28 o 6 12 0 28.19 -13.19 93.69 o 7 12 0 226.18 135.11 142.77 o 1 13 0 906.23 897.34 72.37 o 2 13 0 161.21 131.23 60.51 o 3 13 0 642.96 544.04 80.11 o 4 13 0 97.90 164.47 100.89 o 5 13 0 133.44 -11.06 98.28 o 6 13 0 83.42 -153.06 112.51 o 0 14 0 1067.62 939.70 152.88 o 1 14 0 243.39 267.14 68.63 o 2 14 0 1.45 93.78 95.60 o 3 14 0 124.64 169.36 77.22 o 4 14 0 2.22 -62.84 131.54 o -7 0 1 6554.60 6078.11 197.08 o -5 0 1 7782.82 6838.02 169.15 o -3 0 1 328.37 193.37 26.73 o -1 0 1 30882.26 22566.18 749.47 o 1 0 1 1584.62 1828.83 70.90 o 3 0 1 26114.77 25426.50 840.32 o 5 0 1 21679.92 21162.74 572.05 o 7 0 1 265.54 341.40 74.43 o 9 0 1 79.31 -29.86 71.93 o -9 1 1 6.92 9.58 74.32 o -8 1 1 9383.92 8888.03 242.33 o -7 1 1 129.48 115.99 28.43 o -6 1 1 708.97 792.72 38.78 o -5 1 1 4130.84 3920.98 68.78 o -4 1 1 3608.89 3488.49 90.45 o -3 1 1 1011.99 1009.77 36.03 o -2 1 1 2489.24 2563.98 81.29 o -1 1 1 9479.17 8690.29 626.48 o 0 1 1 495.29 673.42 25.76 o 1 1 1 1247.11 1285.85 40.08 o 2 1 1 25098.56 24284.54 564.12 o 3 1 1 9836.97 9732.57 190.85 o 4 1 1 2408.54 2607.99 80.19 o 5 1 1 371.11 417.69 31.38 o 6 1 1 1343.89 1370.27 76.97 o 7 1 1 2696.70 2476.66 76.96 o 8 1 1 499.55 532.96 63.57 o 9 1 1 71.84 153.31 90.16 o -9 2 1 2903.63 3035.51 181.13 o -8 2 1 385.56 303.65 119.52 o -7 2 1 6240.45 6192.69 131.16 o -6 2 1 52.53 43.76 19.82 o -5 2 1 1538.05 1519.56 39.06 o -4 2 1 4475.12 4360.45 72.42 o -3 2 1 28112.09 26045.07 398.24 o -2 2 1 132764.73 107521.39 3137.53 o -1 2 1 591.33 568.88 21.88 o 0 2 1 7429.71 7526.30 214.64 o 1 2 1 1438.83 1420.78 38.03 o 2 2 1 4552.02 4642.43 133.54 o 3 2 1 925.92 1152.36 44.91 o 4 2 1 1648.42 1543.47 51.43 o 5 2 1 564.82 737.71 41.05 o 6 2 1 3677.38 3669.11 95.99 o 7 2 1 925.40 988.66 55.18 o 8 2 1 450.50 480.18 62.34 o 9 2 1 431.65 267.07 91.99 o 10 2 1 10.55 67.48 94.61 o -10 3 1 260.80 138.61 97.92 o -9 3 1 1070.47 1283.40 132.34 o -8 3 1 3347.05 3202.92 124.33 o -7 3 1 4532.81 4533.18 106.22 o -6 3 1 953.18 1014.12 37.46 o -5 3 1 3426.80 3473.89 74.65 o -4 3 1 2336.29 2681.40 59.42 o -3 3 1 17364.07 18135.58 307.30 o -2 3 1 4326.67 5042.48 78.28 o -1 3 1 24779.52 24907.61 399.91 o 0 3 1 53016.94 55720.13 1021.46 o 1 3 1 30.63 19.89 13.18 o 2 3 1 21.46 19.80 13.83 o 3 3 1 41.05 46.45 20.02 o 4 3 1 102.43 97.06 25.80 o 5 3 1 22628.61 22556.18 434.81 o 6 3 1 3385.59 3240.26 92.45 o 7 3 1 5499.26 5189.22 128.97 o 8 3 1 1069.84 1183.66 121.06 o 9 3 1 930.60 938.81 130.97 o 10 3 1 43.98 -66.91 96.55 o -10 4 1 13.81 65.43 103.50 o -9 4 1 539.64 490.72 102.70 o -8 4 1 7.44 -50.63 51.90 o -7 4 1 28.31 9.37 49.21 o -6 4 1 2215.07 2160.64 56.61 o -5 4 1 5498.57 5964.85 123.31 o -4 4 1 8570.77 8979.87 154.42 o -3 4 1 2257.48 3470.57 317.80 o -2 4 1 18877.29 19566.75 293.25 o -1 4 1 18112.17 19828.89 346.33 o 0 4 1 12453.86 12535.36 211.59 o 1 4 1 1910.68 2414.12 56.53 o 2 4 1 3857.36 3993.94 80.03 o 3 4 1 4906.04 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