#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:00:13 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180939 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/19/2201980.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_2201980_Fobs loop_ _publ_author_name 'Bian, He-Dong' 'Gu, Wen' 'Yan, Shi-Ping' 'Liao, Dai-Zheng' 'Jiang, Zong-Hui' _publ_section_title ; Dichloro(N,N-dimethylethylenediamine)cadmium(II): a novel two-dimensional chloro-bridged coordination polymer ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m122 _journal_page_last m124 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.002 _cell_angle_gamma 90.000 _cell_length_a 9.4547 _cell_length_b 6.7307 _cell_length_c 13.3994 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.8401 _cod_data_source_file fl6015Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 011210D in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 273.36 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 43298.63 27481.50 233.30 o 2 0 0 4325.67 3518.29 91.34 o 3 0 0 5431.11 4180.11 52.47 o 4 0 0 1612.76 1430.28 74.32 o 5 0 0 3153.72 2930.48 90.65 o 6 0 0 1420.58 1473.07 41.85 o 7 0 0 3680.78 3804.11 58.24 o 8 0 0 7663.52 7876.58 662.41 o 9 0 0 4321.63 4680.12 375.49 o 10 0 0 553.44 417.37 69.48 o 11 0 0 20.82 -60.28 64.88 o 1 1 0 3739.45 2900.48 211.05 o 2 1 0 375.86 396.34 20.75 o 3 1 0 418.22 407.58 23.31 o 4 1 0 4545.80 4174.15 242.85 o 5 1 0 219.93 219.88 25.24 o 6 1 0 232.01 188.81 22.10 o 7 1 0 88.91 83.15 23.85 o 8 1 0 420.09 501.34 31.71 o 9 1 0 346.08 512.15 53.48 o 10 1 0 65.61 88.96 48.99 o 11 1 0 81.06 -52.00 59.36 o 0 2 0 5114.92 4490.41 73.61 o 1 2 0 997.04 975.53 40.05 o 2 2 0 126.87 102.98 13.79 o 3 2 0 207.99 189.27 13.53 o 4 2 0 589.37 599.16 30.49 o 5 2 0 628.95 1077.20 169.34 o 6 2 0 1269.16 1362.89 131.71 o 7 2 0 698.31 698.69 37.33 o 8 2 0 757.79 840.56 40.76 o 9 2 0 411.49 435.59 68.33 o 10 2 0 2.43 -45.09 45.09 o 1 3 0 3567.15 3729.80 55.18 o 2 3 0 7086.47 6859.42 263.19 o 3 3 0 14502.71 13591.23 493.01 o 4 3 0 26875.92 28593.38 410.45 o 5 3 0 12784.91 12722.77 311.36 o 6 3 0 1578.25 1557.86 106.01 o 7 3 0 275.63 213.06 38.72 o 8 3 0 68.58 22.42 48.93 o 9 3 0 512.01 470.25 136.67 o 10 3 0 274.22 309.40 58.05 o 0 4 0 3169.97 3486.02 437.62 o 1 4 0 323.88 355.57 26.35 o 2 4 0 879.79 986.15 82.65 o 3 4 0 286.60 288.44 28.22 o 4 4 0 324.40 333.21 29.81 o 5 4 0 421.44 624.21 45.83 o 6 4 0 88.79 71.75 43.18 o 7 4 0 3.43 -63.50 63.50 o 8 4 0 417.55 338.68 79.15 o 9 4 0 165.90 -15.65 90.65 o 1 5 0 1.06 -14.01 33.39 o 2 5 0 1083.55 1078.95 68.80 o 3 5 0 1286.14 1506.51 51.02 o 4 5 0 1016.09 1334.00 61.30 o 5 5 0 848.88 901.13 63.42 o 6 5 0 109.21 62.71 56.08 o 7 5 0 85.34 60.21 63.29 o 8 5 0 250.64 291.48 209.14 o 0 6 0 9068.72 10361.53 210.30 o 1 6 0 6934.43 7495.79 253.09 o 2 6 0 2284.60 2502.53 127.93 o 3 6 0 336.90 300.57 41.34 o 4 6 0 0.07 -24.31 49.01 o 5 6 0 350.56 307.20 139.66 o 6 6 0 902.63 932.44 80.69 o 7 6 0 1361.43 1381.78 170.72 o 1 7 0 5.24 -19.97 56.11 o 2 7 0 75.19 1.09 58.76 o 3 7 0 0.65 -19.65 142.88 o 4 7 0 100.39 -36.05 79.38 o 5 7 0 39.75 -68.81 68.81 o 0 8 0 328.61 376.41 116.42 o -11 1 1 325.63 328.16 55.56 o -10 1 1 73.60 35.75 46.76 o -9 1 1 182.41 119.87 30.20 o -8 1 1 1441.14 1285.35 43.94 o -7 1 1 2043.81 2090.09 46.58 o -6 1 1 3634.05 3752.70 121.76 o -5 1 1 5431.27 4922.26 49.35 o -4 1 1 12910.54 11631.82 457.89 o -3 1 1 7533.43 6256.09 252.92 o -2 1 1 931.67 908.30 45.79 o -1 1 1 1950.40 1829.63 67.89 o 0 1 1 17477.04 17000.35 1270.52 o 1 1 1 23544.70 21165.79 891.24 o 2 1 1 8426.63 6649.45 243.81 o 3 1 1 5641.51 5144.39 65.03 o 4 1 1 5242.57 4625.15 96.41 o 5 1 1 3023.85 2716.50 92.81 o 6 1 1 67.76 37.75 17.29 o 7 1 1 1713.80 1629.75 78.37 o 8 1 1 2634.33 2640.64 71.43 o 9 1 1 3205.31 3400.67 262.38 o 10 1 1 742.57 702.73 55.44 o -10 2 1 307.95 320.29 106.53 o -9 2 1 1935.34 1901.57 188.21 o -8 2 1 4249.52 4429.63 227.43 o -7 2 1 1866.27 1888.42 68.54 o -6 2 1 3.25 41.80 21.53 o -5 2 1 2554.27 2303.84 39.39 o -4 2 1 9985.70 9757.50 268.37 o -3 2 1 9591.43 8970.66 445.19 o -2 2 1 5091.27 4805.24 100.59 o -1 2 1 3486.17 3315.23 189.56 o 0 2 1 14837.40 14323.55 208.68 o 1 2 1 17843.39 17196.64 210.05 o 2 2 1 221.39 217.90 14.03 o 3 2 1 1619.20 1454.75 38.88 o 4 2 1 8219.62 7257.68 52.41 o 5 2 1 13173.95 12432.63 382.52 o 6 2 1 3834.13 3789.75 140.09 o 7 2 1 532.95 524.12 76.98 o 8 2 1 492.48 464.74 69.95 o 9 2 1 170.03 114.45 50.93 o 10 2 1 0.04 8.48 67.64 o -10 3 1 5.71 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4988.31 5241.96 76.04 o 6 4 1 1845.85 1707.22 130.46 o 7 4 1 958.42 785.56 112.97 o 8 4 1 217.29 242.64 112.97 o 9 4 1 14.59 80.92 176.93 o -8 5 1 589.58 539.01 172.79 o -7 5 1 1261.73 1235.87 167.96 o -6 5 1 946.61 986.55 73.42 o -5 5 1 2164.69 2539.77 134.25 o -4 5 1 4602.46 5268.02 87.20 o -3 5 1 1843.16 1944.08 62.15 o -2 5 1 20.19 -44.42 44.42 o -1 5 1 852.07 907.59 50.77 o 0 5 1 4363.21 4843.87 85.54 o 1 5 1 5654.95 6098.36 270.89 o 2 5 1 2454.72 2486.95 53.74 o 3 5 1 2148.47 2138.35 53.33 o 4 5 1 2529.97 2651.21 101.35 o 5 5 1 1021.34 965.55 180.61 o 6 5 1 150.43 65.44 68.10 o 7 5 1 157.57 84.20 144.49 o 8 5 1 874.46 879.51 119.41 o -7 6 1 21.50 -31.36 176.24 o -6 6 1 84.55 -10.15 88.35 o -5 6 1 1.16 40.98 90.45 o -4 6 1 111.72 156.66 79.01 o -3 6 1 427.51 517.66 64.23 o -2 6 1 2177.62 2174.13 125.16 o -1 6 1 1969.28 2004.65 88.11 o 0 6 1 363.75 367.98 46.50 o 1 6 1 117.65 100.15 40.42 o 2 6 1 7.42 -31.14 31.14 o 3 6 1 68.90 9.81 35.50 o 4 6 1 24.29 36.64 53.97 o 5 6 1 60.61 103.57 65.57 o 6 6 1 172.28 212.28 88.35 o 7 6 1 313.63 203.38 72.17 o -5 7 1 906.62 1054.13 193.73 o -4 7 1 1063.44 1236.92 134.37 o -3 7 1 589.85 668.76 184.76 o -2 7 1 22.93 -0.93 60.26 o -1 7 1 590.79 601.51 69.79 o 0 7 1 1857.30 2158.72 176.93 o 1 7 1 2076.35 2272.78 176.47 o 2 7 1 1395.61 1686.80 92.35 o 3 7 1 665.06 625.82 108.60 o 4 7 1 209.34 130.23 111.82 o 5 7 1 6.13 -102.39 102.39 o -11 0 2 1353.24 1513.94 111.36 o -10 0 2 668.25 704.31 123.55 o -9 0 2 513.33 500.74 48.09 o -8 0 2 278.99 251.18 72.02 o -7 0 2 2.82 -21.23 55.22 o -6 0 2 1013.03 959.16 49.85 o -5 0 2 8642.58 7849.95 175.55 o -4 0 2 51132.31 49826.74 493.30 o -3 0 2 74725.95 70006.84 950.24 o -2 0 2 15414.59 14785.04 96.40 o -1 0 2 13044.65 16117.27 132.99 o 0 0 2 22.29 46.48 7.36 o 1 0 2 11628.77 10790.40 106.30 o 2 0 2 429.92 313.81 18.29 o 3 0 2 7392.20 6830.56 851.76 o 4 0 2 17709.56 14447.44 472.36 o 5 0 2 15189.65 12754.62 201.55 o 6 0 2 6354.48 5963.40 150.24 o 7 0 2 683.24 603.47 38.58 o 8 0 2 71.67 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