#------------------------------------------------------------------------------ #$Date: 2011-10-06 14:27:20 +0300 (Thu, 06 Oct 2011) $ #$Revision: 27511 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/13/2231345.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_2231345_Fobs loop_ _publ_author_name 'Zhou, Yuanyuan' 'Wang, Zhaoyang' 'Yang, Guang' 'Ng, Seik Weng' _publ_section_title ; catena-Poly[[diiodidocadmium]-\m-[4,4'-(2,3,5,6-tetramethyl-1,4-phenylene)bis(methylene)]bis(3,5-dimethyl-1H-pyrazole)-\k^2^N^2^:N^2'^] ; _journal_coeditor_code WM2507 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1037 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.407 _cell_angle_gamma 90.000 _cell_length_a 22.1180 _cell_length_b 6.8397 _cell_length_c 17.0566 _exptl_crystal_F_000 1376.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file wm2507Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 481.44 _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+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x, y, -z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 82746.03 77475.30 967.17 o 6 0 0 13380.28 11951.34 225.72 o 8 0 0 4071.83 3824.58 106.71 o 10 0 0 1298.21 1496.99 95.82 o 12 0 0 10307.43 10485.00 277.43 o 14 0 0 1963.60 2115.92 123.73 o 16 0 0 1117.54 996.83 125.08 o 18 0 0 1247.06 1502.92 129.54 o 20 0 0 1949.35 2087.11 209.72 o 22 0 0 3891.82 4332.78 257.21 o 24 0 0 2711.49 2879.54 262.40 o 26 0 0 1925.64 1837.24 166.83 o 28 0 0 1967.98 1368.25 298.29 o 1 1 0 85812.02 85473.26 637.90 o 3 1 0 144855.19 145586.50 1421.15 o 5 1 0 198615.72 195996.59 1772.94 o 7 1 0 8538.97 7393.85 78.84 o 9 1 0 333.00 352.29 44.72 o 11 1 0 6534.35 6533.68 110.20 o 13 1 0 743.20 712.75 62.38 o 15 1 0 4974.61 4953.38 203.08 o 17 1 0 486.02 384.01 73.00 o 19 1 0 552.84 644.61 71.25 o 21 1 0 1436.53 1398.45 130.70 o 23 1 0 2303.10 2168.33 196.46 o 25 1 0 5098.66 5421.50 165.63 o 27 1 0 1883.28 1471.91 215.32 o 0 2 0 88529.32 86697.26 755.95 o 2 2 0 30064.47 28874.53 184.91 o 4 2 0 184.09 81.27 17.82 o 6 2 0 1648.01 1188.45 45.38 o 8 2 0 7466.22 8563.52 111.16 o 10 2 0 954.41 1030.05 58.81 o 12 2 0 2518.88 2211.80 77.74 o 14 2 0 3948.86 3604.03 115.20 o 16 2 0 1377.35 1474.59 104.75 o 18 2 0 41.97 136.23 51.22 o 20 2 0 1154.90 860.75 150.63 o 22 2 0 944.78 763.72 131.18 o 24 2 0 683.17 475.56 80.07 o 26 2 0 468.71 142.88 65.65 o 1 3 0 640.44 742.69 37.06 o 3 3 0 1056.83 1141.49 43.56 o 5 3 0 295.65 324.42 43.74 o 7 3 0 6177.68 6327.13 96.35 o 9 3 0 12459.67 11755.78 131.19 o 11 3 0 2317.71 2784.31 84.20 o 13 3 0 17.30 57.89 26.91 o 15 3 0 2.47 81.48 38.63 o 17 3 0 231.55 234.44 47.87 o 19 3 0 9.26 102.28 81.84 o 21 3 0 123.39 92.32 47.39 o 23 3 0 175.15 193.77 71.75 o 25 3 0 96.73 103.80 41.73 o 27 3 0 0.67 65.11 39.94 o 0 4 0 36560.80 35700.25 409.06 o 2 4 0 25210.38 25726.41 219.42 o 4 4 0 30268.35 31314.26 366.53 o 6 4 0 7644.52 7365.75 203.35 o 8 4 0 2097.92 2041.36 66.30 o 10 4 0 134.98 79.13 24.44 o 12 4 0 30.14 63.15 26.19 o 14 4 0 53.06 121.41 39.09 o 16 4 0 443.58 294.82 57.66 o 18 4 0 66.36 33.46 29.05 o 20 4 0 419.96 277.36 64.50 o 22 4 0 276.85 205.80 61.96 o 24 4 0 601.75 327.80 70.03 o 1 5 0 38115.77 40708.57 462.05 o 3 5 0 21106.93 21338.91 283.61 o 5 5 0 18621.12 19774.60 278.45 o 7 5 0 646.32 562.68 53.90 o 9 5 0 1865.54 1932.84 70.80 o 11 5 0 6.07 61.77 31.45 o 13 5 0 4.19 95.56 23.97 o 15 5 0 187.46 118.89 67.48 o 17 5 0 40.67 89.46 38.37 o 19 5 0 111.53 114.50 56.95 o 21 5 0 645.62 444.78 84.85 o 23 5 0 746.03 338.36 137.96 o 0 6 0 18661.75 19876.08 489.87 o 2 6 0 7643.99 8398.07 167.10 o 4 6 0 9277.66 9996.61 214.47 o 6 6 0 2317.36 2636.22 185.01 o 8 6 0 1648.06 1606.06 124.56 o 10 6 0 1.56 74.24 34.85 o 12 6 0 712.67 663.61 152.64 o 14 6 0 208.56 229.01 70.16 o 16 6 0 135.77 166.86 54.12 o 18 6 0 22.67 60.14 33.52 o 20 6 0 90.17 69.97 41.54 o 1 7 0 2156.67 2206.13 149.74 o 3 7 0 2560.18 3069.09 197.17 o 5 7 0 598.98 546.37 94.07 o 7 7 0 17.02 63.68 26.71 o 9 7 0 281.87 174.57 57.80 o 11 7 0 364.33 383.45 71.43 o 13 7 0 187.41 264.34 56.01 o 15 7 0 252.12 133.42 74.32 o 17 7 0 1.27 30.15 37.12 o 0 8 0 56.32 108.62 45.93 o 2 8 0 5.12 52.24 35.14 o 4 8 0 123.12 120.62 44.04 o 6 8 0 129.69 121.36 66.72 o 8 8 0 91.79 70.95 45.56 o 10 8 0 439.80 267.76 98.98 o 12 8 0 216.33 169.80 59.33 o -27 1 1 12.49 88.07 29.49 o -25 1 1 37.08 86.05 34.21 o -23 1 1 128.79 188.94 47.79 o -21 1 1 133.92 119.21 48.91 o -19 1 1 1254.74 1226.04 99.00 o -17 1 1 3734.33 4360.88 256.20 o -15 1 1 8527.53 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3550.15 62.45 o 3 3 1 17398.76 16695.90 151.82 o 5 3 1 10977.32 10183.30 120.03 o 7 3 1 3432.80 3231.68 104.45 o 9 3 1 1799.74 2028.76 112.10 o 11 3 1 12774.76 13093.71 208.14 o 13 3 1 19028.65 19200.80 349.43 o 15 3 1 17850.89 18294.47 365.30 o 17 3 1 26330.32 28853.48 358.06 o 19 3 1 8515.77 9091.77 312.90 o 21 3 1 5065.47 5548.09 240.01 o 23 3 1 1001.46 1006.69 142.21 o 25 3 1 582.60 591.04 138.47 o -24 4 1 3.92 55.31 35.84 o -22 4 1 303.87 226.58 61.24 o -20 4 1 22.32 80.25 30.29 o -18 4 1 17.63 81.32 28.65 o -16 4 1 2456.19 2451.91 118.03 o -14 4 1 8018.99 7908.90 206.57 o -12 4 1 12847.87 13381.47 216.89 o -10 4 1 12883.83 12921.39 199.23 o -8 4 1 23541.21 23608.88 312.48 o -6 4 1 11089.52 10066.04 151.85 o -4 4 1 10961.66 11170.58 241.87 o -2 4 1 4466.01 4139.59 73.65 o 0 4 1 2623.46 2617.94 55.16 o 2 4 1 7407.97 6956.77 94.18 o 4 4 1 11493.97 11383.59 142.01 o 6 4 1 2517.91 2334.30 62.67 o 8 4 1 1540.82 1416.37 120.25 o 10 4 1 425.87 477.48 61.14 o 12 4 1 8436.81 8899.12 244.24 o 14 4 1 11895.68 12448.06 259.30 o 16 4 1 7803.10 7804.83 210.69 o 18 4 1 4693.93 4951.06 211.28 o 20 4 1 1869.10 2039.79 218.70 o 22 4 1 521.21 478.43 144.91 o 24 4 1 71.29 94.95 33.08 o -23 5 1 504.65 371.64 61.84 o -21 5 1 167.27 152.18 81.22 o -19 5 1 426.46 270.04 81.21 o -17 5 1 361.40 270.06 79.96 o -15 5 1 84.79 96.15 27.84 o -13 5 1 238.81 148.18 47.57 o -11 5 1 1973.05 1968.43 106.57 o -9 5 1 2982.37 2936.66 74.93 o -7 5 1 3805.34 3750.90 79.98 o -5 5 1 139.13 73.52 33.36 o -3 5 1 394.84 400.59 43.80 o -1 5 1 1886.85 1829.60 60.26 o 1 5 1 2226.50 2119.58 69.43 o 3 5 1 2346.95 2286.63 74.94 o 5 5 1 1420.44 1320.55 100.33 o 7 5 1 832.02 769.87 94.91 o 9 5 1 29.15 62.84 24.11 o 11 5 1 658.79 574.36 61.14 o 13 5 1 61.38 102.49 31.83 o 15 5 1 149.03 120.93 41.52 o 17 5 1 364.60 230.21 92.45 o 19 5 1 233.68 196.74 62.82 o 21 5 1 0.84 82.68 38.32 o 23 5 1 6.62 89.04 37.10 o -20 6 1 349.83 255.03 83.65 o -18 6 1 940.42 794.81 223.50 o -16 6 1 966.41 789.73 163.72 o -14 6 1 910.91 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