#------------------------------------------------------------------------------ #$Date: 2011-11-08 16:24:06 +0200 (Tue, 08 Nov 2011) $ #$Revision: 29951 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/19/2231963.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_2231963_Fobs loop_ _publ_author_name 'Li, Chuan-Qiang' 'Qiu, Wen-Ge' 'He, Hong' _publ_section_title ; Poly[[bis(dimethylformamide)[\m~7~-5,5'-(methylenedioxy)diisophthalato]dizinc] dimethylformamide monosolvate] ; _journal_coeditor_code KP2331 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1406 _journal_volume 67 _journal_year 2011 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.2562 _cell_length_b 13.1744 _cell_length_c 20.3965 _exptl_crystal_F_000 1480.00 _reflns_d_resolution_high 0.8408 _[local]_cod_data_source_file kp2331Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' N110308C in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 240.79 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 1137.30 839.15 41.10 o 4 0 0 3934.37 3682.94 119.71 o 6 0 0 7640.54 8423.11 267.81 o 8 0 0 286.33 265.77 33.43 o 10 0 0 4066.98 4071.89 144.00 o 12 0 0 2755.81 2692.87 147.22 o 1 1 0 55348.88 52932.69 1653.66 o 2 1 0 3125.35 3527.62 91.84 o 3 1 0 8992.25 9192.78 201.73 o 4 1 0 203.06 215.05 10.07 o 5 1 0 7372.14 7635.27 153.31 o 6 1 0 469.12 402.24 13.93 o 7 1 0 4584.44 4674.75 110.32 o 8 1 0 712.03 811.17 28.25 o 9 1 0 371.89 343.63 19.38 o 10 1 0 11.18 13.27 10.66 o 11 1 0 36.05 42.40 14.64 o 12 1 0 31.73 24.18 16.05 o 13 1 0 2567.46 2550.93 102.36 o 1 2 0 21100.07 21213.45 663.42 o 3 2 0 49.68 13.31 3.79 o 4 2 0 5398.05 5701.69 115.36 o 5 2 0 477.60 606.01 17.47 o 7 2 0 94.14 128.38 9.31 o 8 2 0 608.42 510.79 21.90 o 9 2 0 1618.44 1638.11 47.46 o 10 2 0 816.86 757.09 34.64 o 11 2 0 396.41 527.00 48.31 o 12 2 0 466.90 531.57 32.23 o 13 2 0 1199.99 1225.46 52.46 o 1 3 0 4539.19 5146.50 116.07 o 2 3 0 15784.68 15579.51 344.81 o 4 3 0 17.69 12.39 4.65 o 6 3 0 1411.60 1225.32 35.05 o 7 3 0 3124.22 2974.83 74.41 o 8 3 0 2425.25 2729.26 82.01 o 9 3 0 4385.13 4457.20 127.23 o 10 3 0 898.50 761.30 35.06 o 11 3 0 2.39 -3.70 13.14 o 12 3 0 3248.29 3211.55 101.22 o 13 3 0 875.82 831.96 42.46 o 0 4 0 517.48 425.08 15.41 o 1 4 0 23324.23 21493.19 386.86 o 2 4 0 8639.75 8396.77 188.96 o 5 4 0 2562.06 2811.91 69.67 o 6 4 0 5600.38 5992.30 140.57 o 7 4 0 27.70 45.79 8.68 o 8 4 0 4900.79 4586.54 111.58 o 9 4 0 284.00 317.12 22.00 o 10 4 0 36.22 55.90 14.40 o 11 4 0 4056.29 4288.49 127.06 o 12 4 0 281.06 388.28 30.21 o 1 5 0 689.92 568.61 14.41 o 3 5 0 15494.90 16526.49 326.23 o 4 5 0 4243.10 4160.28 87.32 o 5 5 0 3245.49 3648.46 88.81 o 6 5 0 55.45 72.07 9.02 o 7 5 0 4775.85 4799.56 116.24 o 8 5 0 1090.10 1045.34 39.64 o 9 5 0 2023.84 1868.45 62.75 o 10 5 0 23.25 30.94 13.75 o 11 5 0 1705.09 1653.90 61.12 o 12 5 0 2956.29 3187.05 102.17 o 1 6 0 11963.40 11643.85 213.26 o 2 6 0 7135.49 7866.03 146.09 o 3 6 0 10780.70 10157.11 187.49 o 4 6 0 2641.39 2631.90 53.56 o 5 6 0 666.37 654.58 16.77 o 6 6 0 5303.77 5116.76 122.95 o 7 6 0 118.79 140.96 12.73 o 8 6 0 4701.67 4401.43 109.25 o 9 6 0 49.55 70.89 14.24 o 10 6 0 394.09 403.71 27.39 o 11 6 0 3190.18 3233.47 128.37 o 12 6 0 1964.91 2255.11 100.72 o 1 7 0 202.01 120.56 6.76 o 2 7 0 37.24 9.41 4.30 o 3 7 0 7592.34 7035.02 132.62 o 4 7 0 5012.48 4583.93 89.41 o 5 7 0 15.89 12.52 6.16 o 6 7 0 285.87 252.64 20.34 o 7 7 0 8100.83 8120.04 222.51 o 8 7 0 62.29 71.39 14.62 o 9 7 0 52.54 76.37 20.68 o 10 7 0 524.72 511.99 40.21 o 11 7 0 3424.14 3337.12 132.65 o 0 8 0 22.34 93.85 25.15 o 1 8 0 28.44 11.17 5.80 o 2 8 0 1446.45 1723.15 43.21 o 3 8 0 3039.57 2838.84 65.53 o 4 8 0 1480.73 1500.72 45.09 o 5 8 0 11538.82 11558.32 268.28 o 6 8 0 7957.52 7812.45 214.77 o 7 8 0 316.54 284.56 23.30 o 8 8 0 1304.69 1340.83 52.34 o 9 8 0 2418.51 2469.00 82.37 o 10 8 0 53.83 60.70 22.68 o 11 8 0 1015.95 1011.78 60.12 o 1 9 0 803.78 976.63 36.08 o 2 9 0 764.35 895.62 27.80 o 3 9 0 1658.31 1443.46 49.93 o 4 9 0 4247.23 4159.52 105.80 o 5 9 0 518.33 477.79 23.57 o 6 9 0 1155.33 1299.61 49.90 o 7 9 0 3303.58 3467.14 107.47 o 8 9 0 2848.73 2825.50 92.18 o 9 9 0 14.29 60.31 26.99 o 10 9 0 2320.15 2442.66 105.38 o 0 10 0 36.28 21.75 16.77 o 1 10 0 1410.24 1513.07 49.66 o 2 10 0 73.36 42.76 14.94 o 3 10 0 830.23 790.49 39.91 o 4 10 0 842.43 968.65 44.90 o 5 10 0 5886.78 5936.51 147.24 o 6 10 0 36.94 23.79 13.51 o 7 10 0 128.25 86.10 16.40 o 8 10 0 207.71 168.84 21.61 o 9 10 0 3627.26 3724.18 117.63 o 10 10 0 212.34 256.19 33.06 o 1 11 0 1242.07 1139.65 50.51 o 2 11 0 997.03 1034.44 47.28 o 3 11 0 2.05 -10.16 14.37 o 4 11 0 5908.31 6165.47 181.32 o 5 11 0 108.03 115.70 21.99 o 6 11 0 6969.57 7181.05 257.43 o 7 11 0 1.33 20.97 25.30 o 8 11 0 1773.24 1580.42 83.25 o 9 11 0 65.74 64.90 19.32 o 0 12 0 2992.76 3027.25 122.28 o 1 12 0 40.72 53.05 18.76 o 2 12 0 98.25 110.60 21.51 o 3 12 0 1920.21 1985.89 122.96 o 4 12 0 3150.02 2830.07 98.10 o 5 12 0 3089.25 3140.89 133.46 o 6 12 0 5.33 10.59 25.73 o 7 12 0 7.42 8.12 24.61 o 8 12 0 413.95 528.44 53.89 o 1 13 0 823.37 735.30 43.89 o 2 13 0 295.46 316.49 32.77 o 3 13 0 3524.26 3622.24 120.05 o 4 13 0 3136.25 3186.22 109.38 o 5 13 0 605.61 626.52 55.56 o 6 13 0 899.93 918.47 90.17 o 7 13 0 1422.42 1441.10 82.97 o 0 14 0 271.46 306.09 55.21 o 1 14 0 709.99 607.64 50.42 o 2 14 0 317.26 316.34 34.19 o 3 14 0 3509.94 3514.78 119.35 o 4 14 0 1134.65 1053.03 69.45 o 5 14 0 1135.91 1243.23 76.94 o 6 14 0 858.63 921.38 71.03 o 1 15 0 1249.10 1210.35 72.22 o 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1 1 4857.47 4993.19 101.46 o 7 1 1 393.36 424.23 18.12 o 8 1 1 1976.60 1930.02 52.51 o 9 1 1 6936.42 6810.58 157.78 o 10 1 1 1366.34 1369.93 42.20 o 11 1 1 4819.22 4704.16 130.89 o 12 1 1 611.57 729.16 36.41 o 13 1 1 201.68 182.18 27.09 o -13 2 1 211.72 240.42 29.02 o -12 2 1 394.14 444.51 29.76 o -11 2 1 588.47 573.73 30.91 o -10 2 1 4927.35 5098.11 135.54 o -9 2 1 3004.78 3119.12 80.76 o -8 2 1 2714.95 2806.69 72.30 o -7 2 1 1798.79 1753.07 40.90 o -6 2 1 811.05 652.83 21.58 o -5 2 1 20506.46 21898.36 486.72 o -4 2 1 13088.91 13448.55 292.93 o -3 2 1 12226.76 12591.78 271.53 o -2 2 1 10073.65 9482.35 210.52 o -1 2 1 1748.78 1795.23 41.33 o 0 2 1 6812.60 6849.37 328.79 o 1 2 1 1703.37 1764.17 82.20 o 2 2 1 10100.46 9454.28 210.73 o 3 2 1 11606.24 11796.15 271.51 o 4 2 1 12666.80 12888.46 259.40 o 5 2 1 21239.16 22522.50 436.68 o 6 2 1 886.23 765.55 21.90 o 7 2 1 1777.15 1671.71 40.65 o 8 2 1 2741.21 2910.65 72.61 o 9 2 1 3156.18 3266.39 94.75 o 10 2 1 4311.06 4321.97 133.12 o 11 2 1 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3575.64 3493.86 92.35 o -4 8 1 2645.31 2707.50 70.81 o -3 8 1 1283.70 1389.53 42.88 o -2 8 1 6669.55 6388.00 118.84 o -1 8 1 5922.45 5141.74 105.57 o 0 8 1 4083.39 4362.77 85.46 o 1 8 1 5471.38 4894.57 107.82 o 2 8 1 6267.14 5994.61 131.00 o 3 8 1 1357.12 1448.56 38.05 o 4 8 1 2493.36 2573.79 70.30 o 5 8 1 3645.03 3696.84 92.59 o 6 8 1 2241.28 2342.78 76.08 o 7 8 1 2913.65 2814.83 88.04 o 8 8 1 319.02 255.37 28.00 o 9 8 1 902.87 841.87 51.63 o 10 8 1 411.38 353.89 36.59 o 11 8 1 26.86 52.84 22.96 o -10 9 1 946.85 963.94 56.51 o -9 9 1 466.55 465.76 30.92 o -8 9 1 999.11 1062.64 46.59 o -7 9 1 1307.24 1359.28 52.87 o -6 9 1 3276.35 3200.26 100.20 o -5 9 1 1071.06 1163.81 39.40 o -4 9 1 2476.85 2405.72 68.15 o -3 9 1 3342.22 3275.81 82.50 o -2 9 1 2370.19 2312.45 69.41 o -1 9 1 1092.71 1174.13 41.43 o 0 9 1 12583.17 12841.00 294.62 o 1 9 1 1194.46 1309.49 35.29 o 2 9 1 2816.95 2756.77 61.95 o 3 9 1 2928.57 2984.02 72.10 o 4 9 1 2582.88 2540.57 68.33 o 5 9 1 1029.59 1142.59 39.22 o 6 9 1 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