#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:22:23 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180856 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/87/2018700.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_2018700_Fobs loop_ _publ_author_name 'Zhang, Xiaolai' 'Ying, Weiyong' _publ_section_title ; Biphase synthesis of a one-dimensional coordination polymer based on a dinuclear Cd^II^ secondary building unit and a novel semi-rigid dicarboxylate ; _journal_coeditor_code EM3052 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m333 _journal_page_last m335 _journal_volume 68 _journal_year 2012 _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 111.723 _cell_angle_gamma 90.000 _cell_length_a 40.0577 _cell_length_b 5.9102 _cell_length_c 24.1425 _exptl_crystal_F_000 2432.00 _reflns_d_resolution_high 0.7687 _cod_data_source_file em3052Isup3.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 814.08 _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 45203.07 46472.72 1001.01 o 6 0 0 8.97 -40.87 40.87 o 8 0 0 85093.05 88169.34 1412.74 o 10 0 0 73580.27 74469.20 967.84 o 12 0 0 167535.28 170432.36 2159.74 o 14 0 0 113359.11 115574.23 1494.26 o 16 0 0 116368.19 120260.10 1560.24 o 18 0 0 31413.02 32031.29 485.51 o 20 0 0 7378.71 8321.15 262.37 o 22 0 0 1096.13 1211.52 154.48 o 24 0 0 32807.71 32740.26 524.52 o 26 0 0 20293.30 20737.81 480.90 o 28 0 0 72883.58 72485.45 1043.46 o 30 0 0 6665.60 6943.34 220.85 o 32 0 0 76.29 156.48 93.00 o 34 0 0 363.92 438.60 208.52 o 36 0 0 6752.04 6478.62 312.36 o 38 0 0 8383.57 8510.36 354.93 o 40 0 0 9068.55 9412.15 395.57 o 42 0 0 9043.55 8630.33 392.85 o 1 1 0 431.69 522.42 39.25 o 5 1 0 46372.59 45097.21 755.39 o 7 1 0 87316.24 84746.15 1095.94 o 9 1 0 149413.98 145880.72 5923.37 o 11 1 0 31888.02 31539.39 461.72 o 13 1 0 14273.85 14542.09 213.04 o 15 1 0 32893.01 33433.56 422.82 o 17 1 0 70340.76 72196.37 841.35 o 19 1 0 44796.13 43461.32 543.67 o 21 1 0 36029.03 35862.28 418.40 o 23 1 0 15636.02 15429.07 256.58 o 25 1 0 3927.39 3974.03 131.55 o 27 1 0 2116.30 2182.58 119.59 o 29 1 0 64.96 122.28 135.28 o 31 1 0 19969.28 19623.37 406.53 o 33 1 0 16465.69 16605.32 372.60 o 35 1 0 10367.80 9786.99 320.22 o 37 1 0 2485.93 2591.88 179.36 o 39 1 0 117.53 165.97 144.78 o 41 1 0 287.30 38.96 146.78 o 43 1 0 3540.50 3551.51 273.31 o 45 1 0 4792.19 4636.12 436.08 o 47 1 0 1528.74 1561.22 241.69 o 0 2 0 5785.21 6595.61 248.70 o 2 2 0 22442.77 24021.81 433.21 o 4 2 0 6457.37 5573.80 461.60 o 6 2 0 3334.09 3366.87 100.31 o 8 2 0 2916.68 3486.56 87.37 o 10 2 0 3204.43 3341.18 87.65 o 12 2 0 15452.68 16074.28 233.70 o 14 2 0 5972.14 5307.29 118.59 o 16 2 0 25385.91 26343.12 353.79 o 18 2 0 7822.99 7310.02 151.41 o 20 2 0 103.71 194.03 50.61 o 22 2 0 2541.70 2465.78 124.41 o 24 2 0 1738.15 1879.96 118.51 o 26 2 0 4665.83 4293.60 205.42 o 28 2 0 988.73 873.85 103.57 o 30 2 0 250.72 196.45 85.47 o 32 2 0 6194.39 5420.52 340.14 o 34 2 0 2467.44 2532.92 213.61 o 36 2 0 1681.60 1187.83 179.88 o 38 2 0 624.29 851.37 170.08 o 40 2 0 1172.44 1087.20 196.70 o 42 2 0 121.62 41.42 154.71 o 44 2 0 238.34 263.59 165.26 o 46 2 0 73.84 -125.08 196.74 o 1 3 0 642.45 759.37 86.71 o 3 3 0 11894.25 12532.52 276.95 o 5 3 0 644.72 576.20 70.69 o 7 3 0 374.47 748.30 84.45 o 9 3 0 4.72 20.44 40.40 o 11 3 0 42.43 91.51 51.29 o 13 3 0 3174.87 3345.17 106.60 o 15 3 0 1216.52 1320.51 94.03 o 17 3 0 1867.75 2127.42 116.76 o 19 3 0 2546.62 2572.27 200.32 o 21 3 0 0.23 20.89 66.65 o 23 3 0 1890.51 1777.99 122.01 o 25 3 0 45.21 99.24 87.48 o 27 3 0 384.05 413.44 128.90 o 29 3 0 209.41 120.87 123.31 o 31 3 0 103.33 54.04 119.71 o 33 3 0 50.75 -16.53 118.97 o 35 3 0 32.31 56.61 137.47 o 37 3 0 75.26 18.41 138.59 o 39 3 0 177.99 103.92 144.24 o 41 3 0 408.73 291.86 171.07 o 43 3 0 139.94 -187.39 187.39 o 0 4 0 2153.35 2149.58 204.36 o 2 4 0 15251.64 15652.48 315.14 o 4 4 0 2546.60 2392.59 123.88 o 6 4 0 5.20 -30.04 51.22 o 8 4 0 1156.76 1199.45 79.64 o 10 4 0 7898.94 8142.17 515.05 o 12 4 0 1120.31 1134.34 103.17 o 14 4 0 1850.95 1893.12 123.63 o 16 4 0 422.21 443.63 88.05 o 18 4 0 4938.61 4914.85 334.93 o 20 4 0 108.79 -105.36 107.33 o 22 4 0 1343.87 1315.21 285.76 o 24 4 0 1610.39 1687.75 182.05 o 26 4 0 2488.58 2482.77 355.72 o 28 4 0 1475.92 1450.28 185.18 o 30 4 0 91.92 159.34 138.30 o 32 4 0 4.39 -123.65 123.65 o 34 4 0 231.67 240.77 147.84 o 36 4 0 749.93 909.20 190.70 o 38 4 0 1565.69 1655.75 232.94 o 40 4 0 819.34 410.10 315.89 o 1 5 0 807.57 711.70 82.92 o 3 5 0 5267.39 5054.89 190.38 o 5 5 0 11673.28 11372.93 289.96 o 7 5 0 9532.37 9465.68 262.92 o 9 5 0 7158.83 7294.12 230.20 o 11 5 0 7855.74 8171.97 324.88 o 13 5 0 1934.30 1761.10 173.42 o 15 5 0 480.95 548.96 132.47 o 17 5 0 5596.34 5531.00 284.06 o 19 5 0 8241.92 8904.13 892.25 o 21 5 0 5360.58 5784.97 357.46 o 23 5 0 4879.46 5213.23 301.50 o 25 5 0 752.47 1110.93 308.27 o 27 5 0 428.43 426.04 378.58 o 29 5 0 1481.88 1591.57 214.11 o 31 5 0 3775.12 3826.17 325.94 o 33 5 0 2047.03 2233.00 248.02 o 35 5 0 2898.39 2820.16 421.88 o 0 6 0 7060.87 7167.13 426.73 o 2 6 0 6308.53 6492.01 283.67 o 4 6 0 2774.93 2953.29 308.30 o 6 6 0 251.41 138.43 84.60 o 8 6 0 17.36 163.46 126.77 o 10 6 0 2270.19 2260.60 199.86 o 12 6 0 6677.32 7320.54 327.36 o 14 6 0 12200.71 11989.50 433.49 o 16 6 0 3328.78 3380.87 247.86 o 18 6 0 595.73 495.49 167.35 o 20 6 0 0.19 5.53 143.20 o 22 6 0 501.96 580.34 169.23 o 24 6 0 2451.46 2225.50 242.77 o 26 6 0 3832.71 4674.92 793.19 o 28 6 0 2088.07 2429.45 404.56 o 30 6 0 1013.37 1497.02 358.15 o 3 7 0 1205.63 1475.86 207.48 o 5 7 0 1769.36 2024.20 272.94 o 7 7 0 2073.53 1973.63 278.48 o 9 7 0 1509.51 1158.27 236.92 o 11 7 0 631.62 563.89 217.52 o 13 7 0 77.21 80.68 152.27 o 15 7 0 388.62 281.48 174.91 o 17 7 0 900.71 687.47 204.41 o 19 7 0 1169.51 889.48 294.42 o -47 1 1 271.25 -7.93 436.08 o -45 1 1 454.61 271.57 433.31 o -43 1 1 691.26 774.08 180.42 o -41 1 1 988.79 867.50 182.69 o -39 1 1 1155.67 1236.50 148.57 o -37 1 1 1742.25 1927.31 149.16 o -35 1 1 936.91 1196.96 237.71 o -33 1 1 5483.72 5696.53 265.47 o -31 1 1 2391.56 2659.51 154.01 o -29 1 1 3796.29 3613.79 167.13 o -27 1 1 1399.89 1467.29 91.77 o -25 1 1 6596.09 6122.09 207.78 o -23 1 1 332.94 329.16 55.66 o -21 1 1 19.42 29.95 42.78 o -19 1 1 498.40 696.16 60.79 o -17 1 1 3993.51 4401.26 108.56 o -15 1 1 202.42 114.84 35.19 o -13 1 1 292.80 305.76 48.89 o -11 1 1 85.79 100.31 42.14 o -9 1 1 9809.72 9702.65 180.48 o -7 1 1 15463.52 15329.55 241.75 o -5 1 1 21233.56 22258.28 318.16 o -3 1 1 31218.10 32426.56 422.35 o -1 1 1 207666.02 227951.53 4754.99 o 1 1 1 39082.67 43293.66 692.74 o 3 1 1 51825.54 55195.76 694.20 o 5 1 1 16399.23 16804.97 219.92 o 7 1 1 29706.20 31239.25 377.33 o 9 1 1 2170.24 2323.42 76.58 o 11 1 1 70007.49 71923.83 725.80 o 13 1 1 6226.13 5119.26 100.40 o 15 1 1 42845.68 42401.33 460.71 o 17 1 1 11699.25 11374.72 173.01 o 19 1 1 2139.34 2212.04 79.48 o 21 1 1 15.90 -5.10 38.30 o 23 1 1 3685.18 3869.11 121.84 o 25 1 1 3443.36 3425.93 173.69 o 27 1 1 11128.87 11138.74 232.07 o 29 1 1 6573.56 6691.31 388.63 o 31 1 1 133.82 90.93 71.26 o 33 1 1 0.99 -116.67 117.49 o 35 1 1 948.05 903.46 153.27 o 37 1 1 1263.73 1383.07 218.91 o 39 1 1 1183.34 913.12 179.35 o 41 1 1 1894.42 1754.67 215.03 o 43 1 1 669.69 641.34 183.64 o 45 1 1 340.29 89.37 296.84 o 47 1 1 191.11 -344.29 344.29 o -46 2 1 3749.41 3283.16 287.60 o -44 2 1 4174.36 4290.84 579.83 o -42 2 1 1746.92 1862.42 339.79 o -40 2 1 991.50 1054.45 185.79 o -38 2 1 299.08 246.97 141.15 o -36 2 1 7379.57 7095.82 338.75 o -34 2 1 18660.55 17167.77 503.51 o -32 2 1 8300.48 8227.66 553.16 o -30 2 1 3979.79 3741.55 224.09 o -28 2 1 299.28 483.20 126.74 o -26 2 1 1168.67 975.18 133.33 o -24 2 1 1199.07 1216.80 151.02 o -22 2 1 9361.99 8898.60 477.65 o -20 2 1 24001.54 22656.88 866.28 o -18 2 1 40411.85 38998.21 571.98 o -16 2 1 98723.73 98533.00 1662.52 o -14 2 1 9630.44 10251.50 278.59 o -12 2 1 2688.88 2852.12 141.75 o -10 2 1 42935.86 43009.69 775.12 o -8 2 1 82095.00 84978.07 1125.79 o -6 2 1 89970.46 90730.40 1024.63 o -4 2 1 32810.06 32973.41 477.01 o -2 2 1 41296.11 41643.39 581.06 o 0 2 1 1400.71 1692.75 93.24 o 2 2 1 8.47 15.52 61.65 o 4 2 1 25837.16 25404.26 325.89 o 6 2 1 92371.92 93965.91 1051.42 o 8 2 1 102312.95 101698.19 1013.70 o 10 2 1 24266.79 24579.38 323.31 o 12 2 1 45073.34 46008.21 555.32 o 14 2 1 239.05 355.81 56.82 o 16 2 1 20753.55 21765.41 320.06 o 18 2 1 31553.26 30253.12 404.89 o 20 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1750.28 188.70 o 28 4 1 139.64 174.17 130.32 o 30 4 1 2673.69 2692.22 321.43 o 32 4 1 2189.50 2406.22 371.66 o 34 4 1 3533.45 3911.25 284.72 o 36 4 1 2023.49 2025.24 229.16 o 38 4 1 632.73 425.43 181.08 o 40 4 1 110.55 -249.39 269.48 o -37 5 1 896.01 981.62 367.85 o -35 5 1 1425.04 1627.26 358.84 o -33 5 1 5.55 -170.95 242.11 o -31 5 1 325.33 89.65 257.35 o -29 5 1 922.96 899.51 241.77 o -27 5 1 364.77 330.79 197.78 o -25 5 1 621.97 810.94 315.54 o -23 5 1 663.88 577.09 155.43 o -21 5 1 401.04 410.85 154.14 o -19 5 1 622.73 677.73 153.04 o -17 5 1 474.50 542.48 146.33 o -15 5 1 13418.05 12985.24 420.32 o -13 5 1 5765.88 5521.73 288.49 o -11 5 1 466.69 580.03 99.42 o -9 5 1 32.47 -39.65 72.83 o -7 5 1 2.13 8.96 75.99 o -5 5 1 560.32 491.22 97.78 o -3 5 1 1643.10 1594.91 121.15 o -1 5 1 3210.38 3257.39 140.59 o 1 5 1 2733.13 2611.03 122.86 o 3 5 1 2279.81 2017.67 110.93 o 5 5 1 1790.12 1743.04 127.98 o 7 5 1 0.09 -21.35 53.70 o 9 5 1 12.72 -29.17 87.97 o 11 5 1 3216.00 3655.82 227.85 o 13 5 1 7669.39 7813.63 324.52 o 15 5 1 2847.16 2889.80 218.58 o 17 5 1 281.95 329.25 133.55 o 19 5 1 234.22 62.33 147.55 o 21 5 1 8.11 170.18 144.44 o 23 5 1 175.37 258.32 145.28 o 25 5 1 304.17 257.33 149.63 o 27 5 1 985.05 1252.61 326.63 o 29 5 1 2449.41 2514.30 249.62 o 31 5 1 798.22 842.23 194.04 o 33 5 1 5.63 -149.45 149.45 o 35 5 1 76.59 -252.16 252.16 o -30 6 1 3.41 -249.39 270.17 o -28 6 1 13.01 324.90 273.63 o -26 6 1 11.84 228.53 174.54 o -24 6 1 9.78 -22.86 149.59 o -22 6 1 4.52 -94.27 133.48 o -20 6 1 0.22 -85.95 139.93 o -18 6 1 349.94 363.22 154.22 o -16 6 1 7.31 -56.53 138.80 o -14 6 1 246.69 278.62 136.91 o -12 6 1 389.79 200.65 134.26 o -10 6 1 178.05 -24.07 190.85 o -8 6 1 0.32 -9.87 90.61 o -6 6 1 168.26 143.07 106.71 o -4 6 1 270.33 56.71 116.82 o -2 6 1 216.11 113.38 120.88 o 0 6 1 2.47 19.15 108.73 o 2 6 1 693.22 653.37 113.44 o 4 6 1 48.03 116.32 125.65 o 6 6 1 18.82 -89.53 109.18 o 8 6 1 317.62 348.01 132.12 o 10 6 1 0.93 -74.65 116.67 o 12 6 1 2.73 13.85 122.53 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