#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/06/2210686.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_2210686_Fobs loop_ _publ_author_name 'Song, Wen-Dong' 'Gu, Chang-Sheng' 'Liu, Ji-Wei' 'Hao, Xiao-Min' _publ_section_title ; A two-dimensional cadmium(II) coordination polymer: poly[diaquabis(\m~2~-2,4-dichlorophenoxyacetato)cadmium(II)] ; _journal_coeditor_code KJ2022 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2397 _journal_page_last m2399 _journal_volume 62 _journal_year 2006 _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 95.200 _cell_angle_gamma 90.000 _cell_length_a 17.7322 _cell_length_b 7.2796 _cell_length_c 8.0624 _exptl_crystal_F_000 580.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file kj2022Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 168.99 _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 3 0 0 17013.57 16465.87 400.98 o 4 0 0 6626.23 6605.56 94.30 o 5 0 0 838.71 841.00 9.90 o 6 0 0 6059.67 5823.09 85.22 o 7 0 0 3696.51 3690.84 47.92 o 8 0 0 1886.03 1929.70 24.72 o 9 0 0 5925.94 5805.89 108.36 o 10 0 0 9177.46 9261.03 205.98 o 11 0 0 5104.78 5260.02 103.42 o 12 0 0 1468.71 1439.53 24.91 o 13 0 0 7266.74 7055.33 152.75 o 14 0 0 24.30 29.32 4.48 o 15 0 0 1587.57 1561.90 30.20 o 16 0 0 2134.51 2187.94 43.96 o 17 0 0 678.32 692.51 14.66 o 18 0 0 3.31 2.50 3.11 o 19 0 0 578.13 614.16 17.42 o 20 0 0 136.90 131.10 19.36 o 21 0 0 268.27 279.16 29.18 o 22 0 0 93.23 101.76 14.45 o 1 1 0 241.47 244.41 2.32 o 2 1 0 3.24 5.36 0.80 o 3 1 0 3270.22 3421.65 29.18 o 4 1 0 3793.84 3789.23 35.97 o 5 1 0 5163.10 5319.16 58.83 o 6 1 0 525.15 556.96 6.77 o 7 1 0 104.18 98.70 1.99 o 8 1 0 585.63 547.76 5.59 o 9 1 0 7077.60 7157.55 83.02 o 10 1 0 669.93 632.16 10.45 o 11 1 0 1.21 2.50 1.71 o 12 1 0 9.47 8.88 1.71 o 13 1 0 335.51 313.54 6.59 o 14 1 0 206.32 204.68 5.85 o 15 1 0 31.52 37.19 2.16 o 16 1 0 482.35 472.98 10.13 o 17 1 0 8.62 13.02 2.48 o 18 1 0 80.36 86.36 3.45 o 19 1 0 35.92 31.59 3.07 o 20 1 0 5.91 5.69 2.58 o 21 1 0 26.65 22.07 3.60 o 22 1 0 17.19 15.39 3.22 o 0 2 0 44.09 116.94 4.96 o 1 2 0 19442.56 20255.12 396.59 o 2 2 0 2413.47 2497.90 26.94 o 3 2 0 1046.58 928.13 9.89 o 4 2 0 28.33 20.70 1.61 o 5 2 0 13652.20 14102.30 219.25 o 6 2 0 287.92 277.88 5.05 o 7 2 0 400.86 338.93 4.04 o 8 2 0 3371.81 3258.54 35.61 o 9 2 0 1138.86 1100.07 11.41 o 10 2 0 2778.36 2775.65 29.93 o 11 2 0 3733.57 3854.06 45.25 o 12 2 0 3738.71 3700.06 41.45 o 13 2 0 232.94 249.27 4.06 o 14 2 0 2404.39 2349.25 29.14 o 15 2 0 671.68 675.29 10.21 o 16 2 0 1597.86 1530.34 19.62 o 17 2 0 341.92 330.76 6.21 o 18 2 0 848.65 859.55 11.54 o 19 2 0 78.09 72.51 3.83 o 20 2 0 370.72 386.63 14.39 o 21 2 0 427.64 405.98 11.14 o 22 2 0 365.41 338.74 18.08 o 1 3 0 114.48 89.49 2.84 o 2 3 0 182.26 184.41 4.00 o 3 3 0 167.51 160.19 4.12 o 4 3 0 1955.87 1850.72 21.04 o 5 3 0 548.84 495.46 6.20 o 6 3 0 38.27 54.52 3.19 o 7 3 0 863.86 932.67 9.84 o 8 3 0 67.27 56.57 2.59 o 9 3 0 1628.50 1570.58 19.97 o 10 3 0 58.80 51.10 2.77 o 11 3 0 335.05 312.56 5.34 o 12 3 0 215.41 209.20 4.57 o 13 3 0 379.24 375.41 6.85 o 14 3 0 20.35 30.92 2.57 o 15 3 0 26.66 32.70 3.76 o 16 3 0 11.88 8.66 2.79 o 17 3 0 44.77 43.14 3.89 o 18 3 0 3.15 4.17 3.49 o 19 3 0 0.42 1.78 2.66 o 20 3 0 28.50 26.53 3.73 o 21 3 0 2.23 4.00 2.71 o 0 4 0 15461.62 16638.70 467.54 o 1 4 0 911.56 932.38 12.98 o 2 4 0 1930.37 1856.35 23.14 o 3 4 0 5527.99 5890.13 85.23 o 4 4 0 8133.47 8425.47 132.77 o 5 4 0 2943.10 2969.99 34.56 o 6 4 0 6908.65 7074.83 97.39 o 7 4 0 2477.48 2454.05 27.43 o 8 4 0 693.27 661.33 8.97 o 9 4 0 1594.90 1490.53 17.60 o 10 4 0 1885.77 1857.14 22.45 o 11 4 0 1628.84 1558.57 23.11 o 12 4 0 989.32 925.74 15.03 o 13 4 0 2034.45 1885.09 26.28 o 14 4 0 85.38 94.19 7.09 o 15 4 0 705.27 699.61 17.14 o 16 4 0 666.80 630.69 10.59 o 17 4 0 314.83 323.96 9.34 o 18 4 0 20.09 18.57 3.92 o 19 4 0 424.75 431.54 11.18 o 20 4 0 160.87 160.99 9.41 o 1 5 0 7.42 5.08 2.80 o 2 5 0 499.87 477.91 8.73 o 3 5 0 227.56 206.47 7.75 o 4 5 0 61.43 66.15 4.06 o 5 5 0 867.53 847.48 10.84 o 6 5 0 13.22 12.23 2.44 o 7 5 0 450.61 436.47 7.59 o 8 5 0 174.90 175.87 4.91 o 9 5 0 781.31 771.98 10.75 o 10 5 0 60.01 65.54 4.12 o 11 5 0 0.07 0.03 2.11 o 12 5 0 217.55 195.76 5.78 o 13 5 0 177.26 178.74 5.67 o 14 5 0 5.45 4.95 3.17 o 15 5 0 86.19 98.85 9.49 o 16 5 0 0.40 -4.05 4.05 o 17 5 0 36.68 35.81 6.21 o 18 5 0 0.00 1.90 2.62 o 19 5 0 22.68 18.41 3.78 o 0 6 0 520.96 519.40 14.69 o 1 6 0 1739.43 1720.46 26.37 o 2 6 0 1390.41 1330.66 22.73 o 3 6 0 525.57 521.77 11.80 o 4 6 0 308.10 301.68 8.48 o 5 6 0 2263.15 2194.79 28.30 o 6 6 0 441.86 427.00 9.92 o 7 6 0 315.13 334.25 7.35 o 8 6 0 822.66 764.26 11.64 o 9 6 0 272.17 283.50 7.59 o 10 6 0 1029.13 1003.19 16.51 o 11 6 0 1384.35 1342.59 20.06 o 12 6 0 468.68 466.36 10.47 o 13 6 0 318.90 283.15 7.96 o 14 6 0 724.75 686.16 13.66 o 15 6 0 254.11 242.41 10.01 o 16 6 0 219.08 205.60 8.92 o 17 6 0 181.59 177.94 8.75 o 1 7 0 0.29 1.49 3.08 o 2 7 0 55.35 50.76 4.83 o 3 7 0 0.42 3.95 3.66 o 4 7 0 33.40 26.36 4.89 o 5 7 0 20.68 19.42 3.50 o 6 7 0 0.78 1.81 3.10 o 7 7 0 42.13 38.27 4.32 o 8 7 0 40.30 37.00 4.41 o 9 7 0 71.36 90.56 7.90 o 10 7 0 2.23 4.84 3.10 o 11 7 0 25.25 27.20 4.46 o 12 7 0 40.44 39.35 4.49 o 13 7 0 2.28 4.24 3.26 o 14 7 0 19.52 22.19 5.56 o 15 7 0 14.82 16.96 4.93 o 0 8 0 1060.53 1117.83 91.76 o 1 8 0 947.25 949.38 28.40 o 2 8 0 889.46 932.68 22.25 o 3 8 0 386.58 391.48 17.74 o 4 8 0 296.32 298.89 10.22 o 5 8 0 417.23 412.66 10.33 o 6 8 0 410.54 411.02 11.71 o 7 8 0 184.90 196.83 7.79 o 8 8 0 272.37 278.58 8.65 o 9 8 0 388.65 384.21 10.89 o 10 8 0 326.11 320.44 9.97 o 11 8 0 351.97 352.13 11.44 o 12 8 0 289.67 282.88 9.73 o 1 9 0 0.35 -4.33 6.35 o 2 9 0 0.65 4.93 4.65 o 3 9 0 0.88 -0.84 4.03 o 4 9 0 19.20 19.70 5.07 o 5 9 0 64.80 69.98 7.46 o 6 9 0 0.03 -4.12 4.12 o 7 9 0 2.65 4.41 6.54 o -22 1 1 256.74 262.14 9.62 o -21 1 1 476.90 492.56 8.81 o -20 1 1 645.80 663.77 12.16 o -19 1 1 631.44 640.98 10.13 o -18 1 1 729.49 750.18 11.76 o -17 1 1 38.74 44.11 4.67 o -16 1 1 63.25 60.89 3.33 o -15 1 1 940.03 921.16 10.17 o -14 1 1 1296.44 1304.51 24.07 o -13 1 1 1925.79 1891.74 19.75 o -12 1 1 2832.82 2763.19 34.15 o -11 1 1 3101.86 3111.90 34.28 o -10 1 1 7044.18 7161.13 93.31 o -9 1 1 3794.23 3770.27 37.03 o -8 1 1 5625.82 5818.71 61.98 o -7 1 1 6021.07 6122.89 71.05 o -6 1 1 435.73 409.96 6.08 o -5 1 1 2140.18 2092.68 17.71 o -4 1 1 3676.47 3723.92 38.02 o -3 1 1 7850.02 8192.62 88.84 o -2 1 1 12942.69 13804.99 182.19 o -1 1 1 38.08 33.37 1.79 o 0 1 1 2475.35 2609.00 21.93 o 1 1 1 17554.81 18372.60 338.79 o 2 1 1 11774.20 12627.88 201.62 o 3 1 1 16655.47 17090.98 362.39 o 4 1 1 6306.86 6636.26 85.89 o 5 1 1 4931.59 4948.17 69.10 o 6 1 1 6668.04 6618.27 77.16 o 7 1 1 2140.38 2020.81 21.81 o 8 1 1 4488.05 4534.00 50.05 o 9 1 1 1871.22 1829.87 19.72 o 10 1 1 1122.88 952.20 12.31 o 11 1 1 1417.14 1360.64 16.12 o 12 1 1 1230.02 1197.06 18.58 o 13 1 1 2722.92 2738.10 37.38 o 14 1 1 2329.50 2283.90 27.30 o 15 1 1 289.48 312.37 7.62 o 16 1 1 720.88 715.05 15.88 o 17 1 1 1230.72 1254.91 21.75 o 18 1 1 712.26 702.41 18.79 o 19 1 1 671.66 629.43 26.30 o 20 1 1 246.60 269.77 9.49 o 21 1 1 243.28 247.29 18.95 o 22 1 1 119.95 132.34 7.83 o -22 2 1 29.47 24.61 3.11 o -21 2 1 0.02 1.53 2.68 o -20 2 1 8.72 10.20 2.77 o -19 2 1 4.10 2.56 1.97 o -18 2 1 63.67 67.81 5.42 o -17 2 1 3.96 4.37 1.88 o -16 2 1 1.37 3.88 2.30 o -15 2 1 1.10 6.56 2.05 o -14 2 1 2.56 4.94 1.90 o -13 2 1 82.06 83.81 4.36 o -12 2 1 13.30 17.75 1.70 o -11 2 1 67.42 74.00 2.42 o -10 2 1 3.66 8.25 1.52 o -9 2 1 45.27 53.91 1.85 o -8 2 1 641.12 723.66 7.30 o -7 2 1 19.64 17.53 1.32 o -6 2 1 108.96 131.76 2.23 o -5 2 1 785.88 834.90 6.87 o -4 2 1 1573.08 1620.65 13.25 o -3 2 1 357.30 353.63 4.18 o -2 2 1 117.90 116.45 2.72 o -1 2 1 61.57 72.63 3.20 o 0 2 1 3460.63 3625.88 40.52 o 1 2 1 5546.12 5665.63 72.81 o 2 2 1 1515.68 1592.17 17.96 o 3 2 1 235.74 227.42 4.46 o 4 2 1 53.25 68.90 5.35 o 5 2 1 286.38 309.74 4.06 o 6 2 1 5126.73 5457.18 72.58 o 7 2 1 372.39 496.52 5.76 o 8 2 1 137.91 193.53 4.08 o 9 2 1 23.71 34.41 3.53 o 10 2 1 430.39 439.68 6.50 o 11 2 1 274.26 281.06 4.42 o 12 2 1 76.66 89.85 4.19 o 13 2 1 8.61 12.34 2.59 o 14 2 1 19.10 17.33 3.24 o 15 2 1 18.71 17.55 3.06 o 16 2 1 4.74 6.46 3.06 o 17 2 1 1.45 0.39 1.95 o 18 2 1 22.61 24.64 3.07 o 19 2 1 21.90 15.57 3.38 o 20 2 1 23.57 18.44 4.87 o 21 2 1 1.38 1.54 2.62 o 22 2 1 32.41 33.26 6.11 o -21 3 1 182.80 190.87 9.40 o -20 3 1 234.32 231.39 5.36 o -19 3 1 639.82 606.60 11.49 o -18 3 1 794.08 738.68 14.33 o -17 3 1 370.97 370.82 7.75 o -16 3 1 595.05 587.88 9.23 o -15 3 1 1844.84 1752.80 20.48 o -14 3 1 731.69 690.91 11.09 o -13 3 1 1125.23 1124.96 15.16 o -12 3 1 1454.30 1366.00 15.89 o -11 3 1 931.20 856.20 10.54 o -10 3 1 702.25 684.81 8.38 o -9 3 1 6681.80 6836.19 90.11 o -8 3 1 5593.14 5734.17 72.60 o -7 3 1 2426.44 2431.19 24.75 o -6 3 1 4355.75 4441.31 49.95 o -5 3 1 4401.81 4484.49 50.75 o -4 3 1 1567.96 1481.92 14.56 o -3 3 1 4000.93 4211.21 47.65 o -2 3 1 8073.63 8407.94 125.74 o -1 3 1 492.05 479.95 7.24 o 0 3 1 1656.53 1570.05 17.11 o 1 3 1 13618.77 14937.00 272.85 o 2 3 1 10383.87 10814.76 177.80 o 3 3 1 5479.31 5650.49 77.48 o 4 3 1 6695.88 6794.29 97.85 o 5 3 1 2826.69 2809.70 34.49 o 6 3 1 845.89 876.49 9.93 o 7 3 1 3143.58 3296.70 37.58 o 8 3 1 1714.21 1733.06 20.07 o 9 3 1 1026.23 977.12 11.82 o 10 3 1 428.96 431.51 7.64 o 11 3 1 2141.46 1991.98 25.92 o 12 3 1 1685.00 1666.86 23.39 o 13 3 1 1944.86 1811.03 25.33 o 14 3 1 2161.09 2108.73 28.08 o 15 3 1 882.49 843.44 12.61 o 16 3 1 316.63 326.67 11.76 o 17 3 1 403.07 388.90 13.12 o 18 3 1 363.86 356.86 9.23 o 19 3 1 111.47 122.02 7.54 o 20 3 1 121.33 125.56 6.24 o 21 3 1 56.52 46.86 4.42 o -20 4 1 0.43 1.61 3.42 o -19 4 1 68.39 63.44 4.60 o -18 4 1 8.60 3.88 2.73 o -17 4 1 5.44 1.86 2.48 o -16 4 1 23.41 20.87 2.74 o -15 4 1 29.84 28.72 3.07 o -14 4 1 98.87 97.33 4.91 o -13 4 1 27.62 21.00 3.79 o -12 4 1 71.38 76.34 3.74 o -11 4 1 81.37 84.81 5.50 o -10 4 1 271.74 279.13 5.54 o -9 4 1 145.93 135.88 3.61 o -8 4 1 48.73 54.07 4.69 o -7 4 1 75.90 66.85 2.77 o -6 4 1 791.58 794.62 9.47 o -5 4 1 11.31 15.89 2.16 o -4 4 1 222.62 219.99 4.87 o -3 4 1 429.69 454.34 6.32 o -2 4 1 17.04 21.36 2.33 o -1 4 1 728.57 750.72 9.76 o 0 4 1 268.31 275.14 6.21 o 1 4 1 105.63 86.00 3.50 o 2 4 1 258.29 241.10 5.30 o 3 4 1 110.44 121.82 3.79 o 4 4 1 142.53 157.66 4.74 o 5 4 1 8.45 11.06 2.78 o 6 4 1 0.17 -0.69 1.70 o 7 4 1 1098.79 1065.99 13.34 o 8 4 1 9.69 9.48 2.64 o 9 4 1 639.26 613.69 8.60 o 10 4 1 174.99 168.33 4.51 o 11 4 1 2.13 3.53 2.25 o 12 4 1 114.20 114.66 4.24 o 13 4 1 1.36 -0.12 1.95 o 14 4 1 83.03 75.21 3.85 o 15 4 1 73.23 67.76 4.77 o 16 4 1 16.44 14.79 2.64 o 17 4 1 1.70 5.77 2.60 o 18 4 1 2.88 4.49 3.66 o 19 4 1 9.79 5.10 3.91 o 20 4 1 6.05 13.20 4.05 o -19 5 1 149.57 128.12 8.49 o -18 5 1 307.64 291.49 8.00 o -17 5 1 454.09 443.00 11.50 o -16 5 1 409.92 411.39 18.94 o -15 5 1 284.00 251.62 7.25 o -14 5 1 913.75 891.02 16.51 o -13 5 1 691.15 645.49 13.01 o -12 5 1 101.60 101.53 4.13 o -11 5 1 364.36 367.28 6.85 o -10 5 1 2337.58 2230.79 29.62 o -9 5 1 329.24 306.97 7.68 o -8 5 1 1704.08 1657.46 21.09 o -7 5 1 3707.64 3666.99 48.26 o -6 5 1 234.65 213.63 5.73 o -5 5 1 330.60 322.32 6.85 o -4 5 1 2725.65 2681.94 31.52 o -3 5 1 2017.47 2008.85 26.32 o -2 5 1 732.30 776.41 13.15 o -1 5 1 2194.47 2160.26 29.58 o 0 5 1 3101.36 3128.84 42.13 o 1 5 1 1374.02 1381.58 21.09 o 2 5 1 2333.16 2306.38 32.31 o 3 5 1 4547.57 4527.75 65.48 o 4 5 1 465.04 437.26 9.87 o 5 5 1 312.73 301.75 7.60 o 6 5 1 2860.07 2799.26 40.90 o 7 5 1 679.77 669.11 11.59 o 8 5 1 1126.66 1096.33 14.40 o 9 5 1 1442.89 1430.08 19.01 o 10 5 1 834.56 816.61 12.22 o 11 5 1 361.30 361.44 7.67 o 12 5 1 1022.62 987.42 16.64 o 13 5 1 1385.59 1316.33 20.74 o 14 5 1 763.70 706.20 13.91 o 15 5 1 280.36 286.38 10.10 o 16 5 1 613.06 581.10 14.98 o 17 5 1 326.50 308.52 11.25 o 18 5 1 93.15 81.72 6.01 o 19 5 1 273.02 271.10 11.20 o -17 6 1 0.21 2.78 4.15 o -16 6 1 2.73 0.02 4.09 o -15 6 1 14.35 14.34 3.51 o -14 6 1 44.94 39.42 4.60 o -13 6 1 25.33 24.12 3.40 o -12 6 1 24.16 24.44 3.64 o -11 6 1 13.50 18.93 3.36 o -10 6 1 27.99 26.82 3.26 o -9 6 1 23.15 29.03 3.59 o -8 6 1 1.23 0.81 2.41 o -7 6 1 3.51 4.81 2.86 o -6 6 1 22.03 26.03 3.55 o -5 6 1 16.00 16.23 3.23 o -4 6 1 28.69 32.68 3.15 o -3 6 1 492.54 489.47 10.99 o -2 6 1 116.00 121.43 5.68 o -1 6 1 45.39 48.37 4.27 o 0 6 1 36.09 40.39 4.06 o 1 6 1 9.00 5.67 3.33 o 2 6 1 596.26 585.96 11.71 o 3 6 1 22.01 26.10 3.76 o 4 6 1 446.75 446.94 10.33 o 5 6 1 24.98 31.96 3.94 o 6 6 1 114.65 107.85 7.41 o 7 6 1 288.37 290.89 7.00 o 8 6 1 228.66 221.90 5.94 o 9 6 1 9.43 9.54 3.87 o 10 6 1 65.03 59.80 5.34 o 11 6 1 26.70 28.28 3.91 o 12 6 1 5.20 5.09 3.17 o 13 6 1 14.01 15.17 3.90 o 14 6 1 85.22 96.33 7.44 o 15 6 1 19.80 20.17 4.83 o 16 6 1 1.13 4.93 3.88 o 17 6 1 1.39 -1.39 3.73 o -15 7 1 280.76 276.87 11.25 o -14 7 1 131.55 121.86 7.25 o -13 7 1 462.95 461.90 10.21 o -12 7 1 851.41 839.61 14.79 o -11 7 1 406.55 397.22 10.13 o -10 7 1 390.62 380.07 11.18 o -9 7 1 1588.64 1559.94 31.91 o -8 7 1 1150.57 1103.06 17.64 o -7 7 1 183.75 186.95 7.74 o -6 7 1 410.59 425.24 9.06 o -5 7 1 1180.16 1151.06 18.27 o -4 7 1 364.00 376.77 9.06 o -3 7 1 493.92 502.90 10.82 o -2 7 1 1795.69 1785.26 33.97 o -1 7 1 716.52 692.76 14.27 o 0 7 1 607.53 606.28 13.84 o 1 7 1 1341.50 1340.25 22.66 o 2 7 1 941.59 926.86 21.34 o 3 7 1 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