#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/45/2224599.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_2224599_Fobs loop_ _publ_author_name 'Zhu, Hai-Bin' _publ_section_title ; catena-Poly[[diiodidocadmium(II)]-\m-4,4'-di-4-pyridyl-2,2'-disulfanediyldipyrimidine] ; _journal_coeditor_code CV2663 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 93.133 _cell_angle_beta 109.886 _cell_angle_gamma 97.726 _cell_length_a 10.0145 _cell_length_b 10.7294 _cell_length_c 11.7217 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file cv2663Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P1 New: P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 298.97 _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 2785.49 2902.30 49.40 o 2 0 0 4862.30 5176.20 54.37 o 3 0 0 8.32 17.51 8.04 o 4 0 0 0.68 8.53 18.53 o 5 0 0 15395.20 15598.91 469.31 o 6 0 0 105.27 102.65 14.31 o 7 0 0 35.40 79.39 21.17 o 8 0 0 3140.83 3272.81 100.57 o 9 0 0 256.46 280.53 41.46 o 10 0 0 154.98 164.96 37.93 o 11 0 0 673.93 700.43 61.75 o -11 1 0 169.00 217.01 43.23 o -10 1 0 1058.48 1177.68 73.22 o -9 1 0 2256.96 2255.68 89.10 o -8 1 0 564.88 526.65 50.28 o -7 1 0 1956.20 1898.41 70.57 o -6 1 0 732.33 688.47 28.67 o -5 1 0 13625.73 14275.61 170.70 o -4 1 0 8491.33 8756.31 93.89 o -3 1 0 3601.43 3633.79 48.55 o -2 1 0 41.64 62.45 7.49 o -1 1 0 3498.71 3763.29 57.34 o 0 1 0 2566.72 2726.75 44.99 o 1 1 0 3074.51 3142.25 56.46 o 2 1 0 190.28 218.23 13.31 o 3 1 0 14507.44 14622.12 129.04 o 4 1 0 24930.27 24700.14 524.00 o 5 1 0 1411.46 1408.64 50.72 o 6 1 0 3428.08 3504.80 64.02 o 7 1 0 260.34 266.89 21.46 o 8 1 0 2251.33 2213.34 82.92 o 9 1 0 1192.55 1187.39 66.16 o 10 1 0 467.64 388.15 45.87 o -11 2 0 301.87 261.12 48.52 o -10 2 0 197.94 248.77 41.46 o -9 2 0 0.35 -9.70 22.05 o -8 2 0 173.27 235.54 34.40 o -7 2 0 76.81 72.34 24.70 o -6 2 0 13877.72 14200.04 148.32 o -5 2 0 10.26 23.38 11.08 o -4 2 0 123.88 134.97 18.53 o -3 2 0 1343.54 1391.96 26.74 o -2 2 0 2831.00 2905.12 36.11 o -1 2 0 54571.89 52785.72 660.74 o 0 2 0 1899.22 2028.96 45.87 o 1 2 0 5021.80 5181.80 90.86 o 2 2 0 5564.00 5451.24 58.90 o 3 2 0 47.32 49.75 8.27 o 4 2 0 10398.96 10285.52 109.58 o 5 2 0 1708.97 1640.55 41.06 o 6 2 0 64.06 54.74 12.15 o 7 2 0 6789.50 7009.87 104.37 o 8 2 0 1574.88 1502.32 69.69 o 9 2 0 60.39 84.69 27.35 o 10 2 0 673.82 642.21 54.69 o -11 3 0 518.25 539.00 60.87 o -10 3 0 1253.54 1330.30 78.51 o -9 3 0 565.58 554.88 51.17 o -8 3 0 177.40 181.72 35.29 o -7 3 0 1612.23 1721.97 70.57 o -6 3 0 3333.12 3428.73 63.29 o -5 3 0 502.82 502.83 23.96 o -4 3 0 8787.80 9012.31 92.62 o -3 3 0 1554.38 1632.45 29.94 o -2 3 0 26547.92 27532.05 207.30 o -1 3 0 1923.74 1950.45 50.28 o 0 3 0 20455.69 21182.33 160.17 o 1 3 0 46.11 56.63 4.08 o 2 3 0 12084.34 12107.14 108.52 o 3 3 0 17695.40 17411.60 153.56 o 4 3 0 365.58 342.47 18.41 o 5 3 0 1947.93 1897.76 75.42 o 6 3 0 394.16 404.08 24.80 o 7 3 0 1750.67 1656.50 50.83 o 8 3 0 2.31 -3.53 18.53 o 9 3 0 400.33 507.24 46.75 o 10 3 0 11.15 38.81 28.23 o -11 4 0 2.62 41.46 32.64 o -10 4 0 96.37 83.81 34.40 o -9 4 0 56.32 49.40 27.35 o -8 4 0 2.26 39.70 24.70 o -7 4 0 6998.50 7166.66 146.44 o -6 4 0 1696.63 1726.38 63.52 o -5 4 0 1609.74 1664.54 40.58 o -4 4 0 103.85 140.52 18.97 o -3 4 0 626.22 646.56 21.51 o -2 4 0 18920.82 19396.02 259.35 o -1 4 0 412.65 385.29 14.16 o 0 4 0 3401.82 3499.32 58.66 o 1 4 0 13518.16 13493.36 88.81 o 2 4 0 1125.98 1180.98 26.67 o 3 4 0 5064.46 4921.73 81.60 o 4 4 0 2003.85 1942.10 42.59 o 5 4 0 356.75 361.21 21.17 o 6 4 0 12051.21 11908.62 175.11 o 7 4 0 2260.34 2238.44 59.77 o 8 4 0 182.24 154.74 21.82 o 9 4 0 548.07 550.47 50.28 o -10 5 0 738.09 762.19 64.40 o -9 5 0 0.08 -15.88 27.35 o -8 5 0 590.48 587.52 53.81 o -7 5 0 396.41 418.14 43.23 o -6 5 0 34.86 35.29 19.41 o -5 5 0 2184.07 2201.78 45.52 o -4 5 0 991.17 975.01 29.62 o -3 5 0 16076.00 16273.41 230.68 o -2 5 0 1023.69 1024.19 44.11 o -1 5 0 2034.90 2073.05 36.70 o 0 5 0 181.92 175.19 10.87 o 1 5 0 8048.81 7935.98 66.14 o 2 5 0 9046.24 8996.99 70.64 o 3 5 0 576.09 546.94 21.34 o 4 5 0 2601.43 2534.76 78.95 o 5 5 0 3281.53 3167.32 62.97 o 6 5 0 2729.70 2669.48 63.31 o 7 5 0 216.59 226.99 23.29 o 8 5 0 454.41 418.22 32.43 o -10 6 0 1.10 23.82 33.52 o -9 6 0 46.88 52.05 33.52 o -8 6 0 1448.59 1423.80 73.22 o -7 6 0 524.47 547.82 48.52 o -6 6 0 2412.15 2418.88 76.75 o 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42.34 o -7 8 0 174.99 173.79 34.40 o -6 8 0 210.49 205.54 32.64 o -5 8 0 452.67 505.48 38.81 o -4 8 0 502.43 482.51 20.57 o -3 8 0 14.38 7.04 8.53 o -2 8 0 103.12 95.92 14.11 o -1 8 0 5072.49 5317.98 189.66 o 0 8 0 1662.89 1652.69 39.25 o 1 8 0 681.68 581.34 50.28 o 2 8 0 88.30 77.63 29.99 o 3 8 0 56.43 94.39 30.88 o 4 8 0 4582.28 4672.79 159.67 o 5 8 0 131.90 212.60 43.23 o 6 8 0 117.36 140.26 41.46 o 7 8 0 44.37 47.64 32.64 o -9 9 0 73.77 117.33 38.81 o -8 9 0 78.32 60.87 32.64 o -7 9 0 121.04 127.03 33.52 o -6 9 0 1357.10 1305.59 62.63 o -5 9 0 1347.38 1338.48 40.83 o -4 9 0 1346.55 1330.44 34.97 o -3 9 0 604.97 626.19 35.73 o -2 9 0 1113.45 1128.91 36.70 o -1 9 0 615.57 646.17 27.57 o 0 9 0 475.26 491.36 49.40 o 1 9 0 488.88 437.55 51.17 o 2 9 0 150.95 164.96 37.05 o 3 9 0 1760.18 1840.18 101.45 o 4 9 0 23.15 23.82 29.11 o 5 9 0 281.59 359.04 56.46 o 6 9 0 0.74 15.88 30.88 o -8 10 0 215.20 190.55 43.23 o -6 10 0 23.10 60.87 21.17 o -5 10 0 18.17 11.47 15.00 o -4 10 0 16.93 1.10 11.35 o -3 10 0 3.20 6.57 9.98 o -2 10 0 1087.12 1048.89 70.57 o -1 10 0 630.47 625.45 59.10 o 0 10 0 399.38 445.49 54.69 o 1 10 0 34.58 64.40 31.76 o 2 10 0 26.29 24.70 28.23 o 3 10 0 1128.69 1174.15 85.57 o 4 10 0 69.57 71.45 37.05 o 5 10 0 25.29 29.11 33.52 o -7 11 0 0.78 -11.47 16.76 o -6 11 0 345.80 306.99 34.40 o -5 11 0 245.84 194.96 29.11 o -4 11 0 24.31 26.69 13.62 o -3 11 0 277.74 289.35 45.87 o -2 11 0 58.90 14.11 25.58 o -1 11 0 3.95 22.05 25.58 o 0 11 0 271.46 238.18 47.64 o 1 11 0 110.76 102.33 38.81 o 2 11 0 986.62 986.25 82.04 o 3 11 0 115.04 88.22 38.81 o -3 12 0 282.05 227.60 46.75 o -2 12 0 258.98 225.83 47.64 o -1 12 0 62.75 71.45 36.17 o 0 12 0 8.30 50.28 37.05 o 1 12 0 10.59 40.58 33.52 o -2 -12 1 105.96 130.56 41.46 o -1 -12 1 115.97 85.57 40.58 o 0 -12 1 0.33 4.41 30.88 o 1 -12 1 32.47 21.17 27.35 o 2 -12 1 289.05 316.69 51.17 o 3 -12 1 322.85 330.81 52.93 o -4 -11 1 1.90 -23.82 23.82 o -3 -11 1 285.86 344.04 58.22 o -2 -11 1 1049.48 1046.24 83.81 o -1 -11 1 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