#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:58:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180811 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/42/2014218.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_2014218_Fobs loop_ _publ_author_name 'Yang, E.' 'Li, Zhao-Ji' 'Zhang, Jian' 'Chen, Yu-Biao' 'Yao, Yuan-Gen' _publ_section_title ; Bis(\m-ethyl pyridine-2,6-dicarboxylato)bis[diaquachlorocadmium(II)] dihydrate ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m457 _journal_page_last m459 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 64.042 _cell_angle_beta 77.298 _cell_angle_gamma 72.810 _cell_length_a 6.8414 _cell_length_b 10.7408 _cell_length_c 10.7597 _exptl_crystal_F_000 392.00 _reflns_d_resolution_high 0.8392 _cod_data_source_file ob1187Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 202.49 _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 12875.62 12288.80 328.98 o 2 0 0 1173.11 1070.64 23.93 o 3 0 0 5318.51 5246.56 195.53 o 4 0 0 188.99 189.33 6.15 o 5 0 0 106.76 110.70 8.37 o 6 0 0 54.62 46.89 9.30 o 7 0 0 102.83 101.50 13.01 o -7 1 0 10.90 10.74 9.09 o -6 1 0 132.73 137.58 11.64 o -5 1 0 666.08 626.11 14.46 o -4 1 0 171.03 189.22 11.47 o -3 1 0 6966.99 6804.94 122.09 o -2 1 0 19763.13 19481.05 345.68 o -1 1 0 11771.12 12086.27 214.29 o 0 1 0 6272.51 6166.07 109.31 o 1 1 0 612.72 578.31 8.81 o 2 1 0 608.92 533.95 10.71 o 3 1 0 2001.91 1995.63 132.25 o 4 1 0 21.37 24.61 7.09 o 5 1 0 306.45 260.96 16.60 o 6 1 0 59.57 50.98 8.37 o 7 1 0 189.66 155.14 15.08 o -7 2 0 34.57 59.70 12.05 o -6 2 0 47.46 22.93 8.54 o -5 2 0 1435.88 1395.95 41.32 o -4 2 0 847.01 891.06 21.45 o -3 2 0 1232.72 1262.33 24.13 o -2 2 0 7321.20 6551.26 116.87 o -1 2 0 261.96 288.80 9.16 o 0 2 0 728.62 651.81 22.00 o 1 2 0 6775.10 6504.43 219.60 o 2 2 0 670.17 730.82 15.89 o 3 2 0 92.62 117.01 4.40 o 4 2 0 2.57 6.38 3.72 o 5 2 0 1003.68 959.57 20.63 o 6 2 0 1246.35 1284.25 33.67 o 7 2 0 201.35 181.70 16.77 o -7 3 0 165.61 139.93 15.91 o -6 3 0 53.64 50.82 10.95 o -5 3 0 548.73 522.86 20.45 o -4 3 0 954.32 829.01 26.17 o -3 3 0 971.90 952.08 18.48 o -2 3 0 2497.56 2740.11 71.96 o -1 3 0 132.23 114.99 13.84 o 0 3 0 311.42 264.26 5.62 o 1 3 0 600.71 624.70 19.42 o 2 3 0 1.49 6.28 1.45 o 3 3 0 972.89 963.61 22.60 o 4 3 0 1160.79 1206.43 24.22 o 5 3 0 922.83 880.48 19.30 o 6 3 0 1020.21 1002.76 80.09 o 7 3 0 319.27 280.86 13.91 o -6 4 0 149.58 129.32 12.53 o -5 4 0 294.64 335.21 17.97 o -4 4 0 1062.97 963.64 30.64 o -3 4 0 160.68 167.81 9.30 o -2 4 0 143.84 159.41 7.92 o -1 4 0 614.72 641.43 24.72 o 0 4 0 400.30 371.34 27.10 o 1 4 0 2084.05 2161.77 39.82 o 2 4 0 1648.72 1631.82 39.42 o 3 4 0 2609.60 2647.21 39.69 o 4 4 0 3392.86 3550.37 132.35 o 5 4 0 712.64 718.10 16.41 o 6 4 0 833.58 881.69 28.37 o 7 4 0 398.95 394.16 17.42 o -6 5 0 189.81 194.88 16.32 o -5 5 0 109.97 108.32 13.22 o -4 5 0 129.11 109.97 10.54 o -3 5 0 106.94 131.11 9.92 o -2 5 0 36.51 33.67 6.06 o -1 5 0 2613.58 2649.62 69.62 o 0 5 0 2885.88 3206.90 75.44 o 1 5 0 4102.78 4027.06 59.53 o 2 5 0 3705.40 3630.79 66.34 o 3 5 0 2787.89 2933.31 69.72 o 4 5 0 3733.51 3687.73 55.18 o 5 5 0 803.33 785.08 25.62 o 6 5 0 163.64 153.83 11.98 o 7 5 0 309.44 313.73 16.66 o -5 6 0 69.16 105.56 16.73 o -4 6 0 18.17 22.17 9.85 o -3 6 0 122.63 130.84 10.67 o -2 6 0 600.77 644.74 21.62 o -1 6 0 1654.98 1837.83 49.92 o 0 6 0 720.73 622.69 68.14 o 1 6 0 2010.84 1960.32 30.05 o 2 6 0 4785.85 4939.42 187.47 o 3 6 0 1257.92 1180.10 23.60 o 4 6 0 994.81 979.51 45.07 o 5 6 0 875.53 962.19 30.78 o 6 6 0 2.42 6.40 7.44 o 7 6 0 7.46 3.79 8.06 o -5 7 0 2.54 18.11 11.71 o -4 7 0 68.39 58.26 12.74 o -3 7 0 276.36 287.36 14.67 o -2 7 0 28.12 18.04 6.89 o -1 7 0 905.94 929.00 28.23 o 0 7 0 1913.18 1975.13 49.17 o 1 7 0 896.48 929.27 30.71 o 2 7 0 2265.18 2332.44 51.83 o 3 7 0 756.40 680.30 30.75 o 4 7 0 52.97 64.96 5.68 o 5 7 0 7.88 4.48 6.75 o 6 7 0 104.81 117.68 12.60 o 7 7 0 96.25 91.45 11.64 o -4 8 0 24.98 36.77 12.46 o -3 8 0 410.96 444.15 20.18 o -2 8 0 311.08 327.30 15.29 o -1 8 0 626.95 637.41 43.18 o 0 8 0 1429.30 1613.06 90.93 o 1 8 0 624.63 663.13 22.66 o 2 8 0 503.14 453.20 64.45 o 3 8 0 209.82 205.42 8.29 o 4 8 0 43.76 34.84 8.95 o 5 8 0 4.79 8.61 7.99 o 6 8 0 3.33 -4.27 7.02 o -3 9 0 278.20 326.95 19.28 o -2 9 0 290.94 336.41 37.25 o -1 9 0 110.71 119.23 7.43 o 0 9 0 751.37 726.96 25.13 o 1 9 0 343.79 331.84 15.15 o 2 9 0 1.13 6.25 4.48 o 3 9 0 3.57 -1.94 8.19 o 4 9 0 17.56 26.72 7.78 o 5 9 0 146.33 142.82 13.08 o 6 9 0 124.40 103.15 13.70 o -2 10 0 278.08 284.67 17.49 o -1 10 0 216.34 186.13 13.77 o 0 10 0 83.88 68.65 10.81 o 1 10 0 0.38 2.13 7.09 o 2 10 0 105.84 82.70 11.50 o 3 10 0 115.18 126.08 8.31 o 4 10 0 49.22 42.76 11.02 o 5 10 0 225.39 237.50 17.70 o 0 11 0 62.57 56.40 11.91 o 1 11 0 15.06 16.39 8.95 o 2 11 0 15.00 16.25 9.98 o 3 11 0 237.48 241.08 17.22 o 4 11 0 272.71 272.21 18.39 o -2 -11 1 160.44 175.18 16.32 o -4 -10 1 226.48 188.27 14.39 o -2 -10 1 192.94 163.61 12.46 o -1 -10 1 292.16 330.39 17.28 o 0 -10 1 306.77 294.38 16.04 o 1 -10 1 59.65 70.58 12.60 o -5 -9 1 348.34 339.14 18.59 o -4 -9 1 390.92 382.38 18.45 o -3 -9 1 542.43 501.98 42.18 o -2 -9 1 269.99 260.57 13.63 o -1 -9 1 157.85 155.56 11.64 o 0 -9 1 201.99 201.49 13.29 o 1 -9 1 12.41 0.43 4.75 o 2 -9 1 27.63 31.61 9.71 o 3 -9 1 6.85 20.66 10.95 o -6 -8 1 358.43 439.19 22.38 o -5 -8 1 893.35 1093.44 35.95 o -4 -8 1 326.50 336.66 16.66 o -3 -8 1 484.50 482.61 32.74 o -2 -8 1 926.63 873.62 54.12 o -1 -8 1 252.75 255.73 12.95 o 0 -8 1 1.36 6.50 9.54 o 1 -8 1 18.55 7.02 5.99 o 2 -8 1 132.69 149.50 12.33 o 3 -8 1 279.84 286.81 15.63 o 4 -8 1 82.89 64.80 12.19 o -6 -7 1 554.91 675.59 27.13 o -5 -7 1 963.78 936.44 31.47 o -4 -7 1 1477.69 1551.36 45.38 o -3 -7 1 672.81 799.32 18.14 o -2 -7 1 121.10 110.34 5.79 o -1 -7 1 72.17 80.86 5.56 o 0 -7 1 287.86 320.27 12.88 o 1 -7 1 485.00 546.62 19.49 o 2 -7 1 301.76 326.33 14.94 o 3 -7 1 507.99 521.83 20.66 o 4 -7 1 117.36 121.61 12.19 o -7 -6 1 960.67 1198.04 40.15 o -6 -6 1 467.36 460.47 19.90 o -5 -6 1 54.84 57.36 8.19 o -4 -6 1 258.71 207.62 10.81 o -3 -6 1 10.73 12.68 4.41 o -2 -6 1 271.39 224.38 16.94 o -1 -6 1 166.68 150.43 7.08 o 0 -6 1 1308.40 1427.21 27.39 o 1 -6 1 2368.11 2485.46 66.45 o 2 -6 1 307.67 286.81 12.53 o 3 -6 1 977.34 1121.95 35.12 o 4 -6 1 980.97 998.48 33.33 o 5 -6 1 89.49 109.76 15.08 o -7 -5 1 0.43 -7.85 7.85 o -6 -5 1 7.98 -5.72 5.72 o -5 -5 1 1.56 2.20 5.03 o -4 -5 1 36.44 39.29 4.92 o -3 -5 1 5.66 3.28 2.53 o -2 -5 1 2960.89 2762.64 51.05 o -1 -5 1 3459.46 3450.61 88.97 o 0 -5 1 1179.00 1211.87 23.26 o 1 -5 1 4758.60 4975.15 89.73 o 2 -5 1 2250.50 2747.06 73.61 o 3 -5 1 835.55 869.16 27.89 o 4 -5 1 448.02 445.25 18.80 o 5 -5 1 7.35 23.07 9.50 o 6 -5 1 0.24 -7.64 10.40 o -7 -4 1 4.64 20.11 9.23 o -6 -4 1 333.89 359.34 12.02 o -5 -4 1 38.56 37.19 4.58 o -4 -4 1 1425.28 1479.89 29.19 o -3 -4 1 157.15 169.33 4.35 o -2 -4 1 3341.12 3249.60 95.54 o -1 -4 1 7276.21 7703.25 195.08 o 0 -4 1 780.67 798.00 37.39 o 1 -4 1 2514.52 2741.09 76.23 o 2 -4 1 1687.83 1837.34 50.20 o 3 -4 1 21.91 29.89 6.27 o 4 -4 1 139.23 128.01 10.88 o 5 -4 1 26.83 42.76 10.47 o 6 -4 1 88.98 94.61 15.63 o -7 -3 1 5.04 -2.27 5.61 o -6 -3 1 218.80 231.98 40.28 o -5 -3 1 67.61 64.02 13.67 o -4 -3 1 2642.92 2631.58 49.46 o -3 -3 1 3955.45 4046.81 74.06 o -2 -3 1 2082.58 2205.74 40.46 o -1 -3 1 7696.01 7924.22 200.32 o 0 -3 1 647.53 746.01 56.40 o 1 -3 1 348.95 369.78 8.75 o 2 -3 1 662.46 690.48 13.55 o 3 -3 1 24.18 20.93 4.75 o 4 -3 1 41.03 20.11 6.06 o 5 -3 1 8.69 1.38 6.13 o 6 -3 1 53.52 67.28 13.01 o -7 -2 1 162.04 208.53 12.57 o -6 -2 1 1024.88 1063.79 81.60 o -5 -2 1 672.84 625.27 30.16 o -4 -2 1 5692.86 5608.56 102.16 o -3 -2 1 7704.64 7870.96 141.41 o -2 -2 1 816.41 741.01 11.73 o -1 -2 1 6595.36 6659.52 168.30 o 0 -2 1 4642.04 4973.40 125.46 o 1 -2 1 944.93 979.56 18.27 o 2 -2 1 334.91 385.91 8.12 o 3 -2 1 752.30 833.23 16.59 o 4 -2 1 743.69 795.07 25.55 o 5 -2 1 767.33 683.31 23.76 o 6 -2 1 326.63 301.68 15.98 o 7 -2 1 423.38 464.19 22.79 o -7 -1 1 217.17 224.55 17.63 o -6 -1 1 1245.28 1333.34 60.84 o -5 -1 1 1352.84 1371.89 30.75 o -4 -1 1 1333.96 1348.88 36.63 o -3 -1 1 4633.10 4217.48 76.78 o -2 -1 1 764.17 687.10 23.17 o -1 -1 1 22.48 26.47 3.27 o 0 -1 1 88.32 90.28 3.24 o 1 -1 1 1147.87 1209.77 22.15 o 2 -1 1 592.24 611.63 26.44 o 3 -1 1 5601.44 5664.84 185.82 o 4 -1 1 4709.90 4755.16 86.50 o 5 -1 1 2712.35 2882.17 78.98 o 6 -1 1 199.43 199.21 12.81 o 7 -1 1 178.88 175.80 14.67 o -7 0 1 43.27 54.88 12.95 o -6 0 1 464.37 486.16 26.89 o -5 0 1 1093.48 1204.79 42.01 o -4 0 1 356.96 377.61 9.63 o -3 0 1 349.92 295.91 7.33 o -2 0 1 165.89 158.86 16.32 o -1 0 1 181.42 189.06 4.24 o 0 0 1 202.16 244.11 6.75 o 1 0 1 5382.74 5449.83 96.97 o 2 0 1 41001.71 35996.39 637.54 o 3 0 1 7499.53 7674.25 137.51 o 4 0 1 253.89 218.28 22.55 o 5 0 1 2086.33 2099.05 216.39 o 6 0 1 647.84 648.81 24.03 o 7 0 1 57.29 49.58 10.40 o -7 1 1 279.81 259.74 16.60 o -6 1 1 243.87 238.67 14.32 o -5 1 1 361.48 372.62 10.09 o -4 1 1 206.91 195.88 8.81 o -3 1 1 8.92 10.76 5.85 o -2 1 1 54.95 64.26 10.57 o -1 1 1 1446.34 1426.02 104.01 o 0 1 1 8040.35 8057.58 116.67 o 1 1 1 7781.85 7710.96 136.88 o 2 1 1 662.52 659.88 17.94 o 3 1 1 3233.50 2864.71 61.97 o 4 1 1 957.57 958.36 43.28 o 5 1 1 787.21 873.60 53.16 o 6 1 1 573.36 585.62 34.12 o 7 1 1 0.45 11.29 8.95 o -7 2 1 169.83 160.45 15.84 o -6 2 1 76.19 91.38 11.36 o -5 2 1 0.06 -4.82 4.82 o -4 2 1 17.03 22.74 5.44 o -3 2 1 133.10 131.09 19.35 o -2 2 1 1064.53 1116.76 34.40 o -1 2 1 250.49 263.29 5.55 o 0 2 1 6625.99 6465.69 93.85 o 1 2 1 2675.54 2851.97 51.29 o 2 2 1 221.73 195.13 3.78 o 3 2 1 5605.31 5434.02 97.96 o 4 2 1 491.00 495.51 17.49 o 5 2 1 58.00 57.43 5.03 o 6 2 1 365.68 342.56 18.49 o 7 2 1 9.08 2.19 5.60 o -6 3 1 51.39 47.86 10.88 o -5 3 1 152.07 131.73 10.88 o -4 3 1 121.44 97.99 9.16 o -3 3 1 41.03 57.79 4.92 o -2 3 1 3455.17 3346.80 60.45 o -1 3 1 5396.13 5296.03 229.99 o 0 3 1 2899.08 3191.48 87.69 o 1 3 1 4120.59 4414.82 64.48 o 2 3 1 2155.12 1945.84 31.82 o 3 3 1 1658.87 1619.23 24.68 o 4 3 1 827.24 734.83 71.51 o 5 3 1 21.61 21.83 4.54 o 6 3 1 57.17 50.53 8.95 o 7 3 1 39.03 43.92 7.57 o -6 4 1 0.11 8.81 8.33 o -5 4 1 128.61 119.54 11.91 o -4 4 1 943.60 876.74 28.51 o -3 4 1 410.04 440.02 16.39 o -2 4 1 3406.67 3429.61 89.59 o -1 4 1 3675.21 3562.91 103.22 o 0 4 1 1186.85 1333.37 29.79 o 1 4 1 5105.72 4969.44 72.71 o 2 4 1 164.21 156.11 4.63 o 3 4 1 426.99 440.73 10.80 o 4 4 1 76.62 69.52 4.31 o 5 4 1 213.87 218.36 11.02 o 6 4 1 566.78 581.39 21.14 o 7 4 1 267.04 251.07 14.53 o 8 4 1 175.01 205.41 16.94 o -6 5 1 44.25 62.59 13.63 o -5 5 1 69.36 76.57 10.19 o -4 5 1 1098.20 1054.40 33.40 o -3 5 1 944.17 890.30 27.48 o -2 5 1 1290.20 1518.86 42.62 o -1 5 1 3050.44 3139.27 56.74 o 0 5 1 487.07 444.89 11.30 o 1 5 1 774.71 845.83 35.41 o 2 5 1 377.64 430.44 19.63 o 3 5 1 261.59 236.59 15.73 o 4 5 1 774.89 712.54 28.25 o 5 5 1 698.55 672.91 22.31 o 6 5 1 868.65 891.33 28.85 o 7 5 1 599.61 636.27 24.51 o -5 6 1 157.52 165.89 14.87 o -4 6 1 741.00 853.80 31.13 o -3 6 1 1174.28 1146.67 34.77 o -2 6 1 325.37 330.26 13.84 o -1 6 1 302.60 281.02 11.02 o 0 6 1 59.96 49.79 4.61 o 1 6 1 0.18 4.19 1.96 o 2 6 1 28.28 27.29 9.73 o 3 6 1 155.44 138.98 10.23 o 4 6 1 1622.01 1671.22 32.52 o 5 6 1 1150.70 1148.94 34.98 o 6 6 1 413.42 437.61 19.21 o 7 6 1 756.94 918.40 32.36 o -5 7 1 124.55 82.22 12.95 o -4 7 1 150.29 144.47 14.19 o -3 7 1 446.95 443.33 18.39 o -2 7 1 215.31 232.47 12.26 o -1 7 1 1.23 -0.83 3.28 o 0 7 1 179.02 199.88 16.15 o 1 7 1 15.38 18.78 3.45 o 2 7 1 1359.14 1351.87 41.01 o 3 7 1 446.79 491.10 12.14 o 4 7 1 1118.03 1241.80 25.62 o 5 7 1 1517.73 1586.07 46.62 o 6 7 1 181.53 177.73 12.95 o 7 7 1 102.56 114.03 13.08 o -4 8 1 58.64 45.87 26.44 o -3 8 1 39.32 29.49 12.70 o -2 8 1 32.45 33.42 6.13 o -1 8 1 136.98 144.11 13.39 o 0 8 1 357.99 344.74 25.82 o 1 8 1 150.45 117.26 22.17 o 2 8 1 1292.19 1211.89 49.34 o 3 8 1 1387.73 1526.90 30.77 o 4 8 1 562.41 602.62 18.04 o 5 8 1 922.59 866.82 28.58 o 6 8 1 131.77 123.74 13.22 o 7 8 1 23.19 14.32 10.88 o -3 9 1 48.29 23.86 9.02 o -2 9 1 11.37 32.08 20.66 o -1 9 1 122.74 128.30 14.29 o 0 9 1 622.06 587.52 21.42 o 1 9 1 172.91 166.30 11.22 o 2 9 1 1237.02 1199.53 25.17 o 3 9 1 1740.09 1689.75 34.30 o 4 9 1 144.54 173.25 9.50 o 5 9 1 151.21 161.89 14.60 o 6 9 1 93.61 96.47 13.36 o -2 10 1 124.20 109.14 12.81 o -1 10 1 130.32 134.14 12.39 o 0 10 1 909.75 841.69 28.58 o 1 10 1 1098.74 1071.82 34.29 o 2 10 1 423.82 414.40 18.80 o 3 10 1 279.59 247.08 11.40 o 4 10 1 17.79 46.14 7.13 o 5 10 1 5.98 10.47 11.16 o -1 11 1 332.36 262.91 16.39 o 0 11 1 585.36 540.42 22.24 o 1 11 1 391.70 430.10 20.66 o 2 11 1 21.74 36.15 10.95 o 3 11 1 112.75 117.41 12.81 o 4 11 1 64.17 50.47 9.98 o -2 -10 2 6.70 17.22 9.71 o -1 -10 2 251.95 273.65 16.53 o 0 -10 2 218.85 182.62 14.53 o -5 -9 2 9.76 18.11 9.50 o -4 -9 2 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