#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/21/2232164.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_2232164_Fobs loop_ _publ_author_name 'Liu, Dong' _publ_section_title ; Poly[[\m~2~-1,2-bis(4-pyridyl)ethene](\m~3~-1,3-phenylenediacetato)cadmium] ; _journal_coeditor_code BQ2313 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1599 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 98.950 _cell_angle_beta 92.190 _cell_angle_gamma 116.880 _cell_length_a 9.4626 _cell_length_b 10.1130 _cell_length_c 11.3510 _exptl_crystal_F_000 487.93 _reflns_d_resolution_high 0.7699 _[local]_cod_data_source_file bq2313Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' t in P1 P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 164.89 _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 2 0 0 11989.53 9301.98 440.48 o 3 0 0 3141.87 3625.99 48.82 o 4 0 0 1504.41 1600.61 36.12 o 5 0 0 0.70 2.55 7.69 o 6 0 0 1702.23 1724.02 41.08 o 7 0 0 115.12 119.04 15.94 o 8 0 0 265.18 230.86 31.51 o 9 0 0 540.00 556.61 54.69 o 10 0 0 130.48 165.96 35.37 o -11 1 0 11.45 9.38 11.14 o -10 1 0 70.68 57.44 39.11 o -9 1 0 239.54 253.23 36.72 o -8 1 0 62.56 67.33 16.15 o -7 1 0 554.24 572.44 24.94 o -6 1 0 2844.67 3060.14 60.37 o -5 1 0 92.38 75.30 9.48 o -4 1 0 1393.05 1426.79 33.60 o -3 1 0 4144.77 4618.82 137.21 o -2 1 0 4704.17 3389.89 145.82 o 1 1 0 1.79 8.31 3.88 o 2 1 0 272.80 216.51 10.03 o 3 1 0 4193.16 4909.40 59.53 o 4 1 0 1833.83 1950.27 40.43 o 5 1 0 422.56 385.42 21.97 o 6 1 0 576.33 613.52 26.21 o 7 1 0 512.27 531.07 29.90 o 8 1 0 11.90 12.83 12.01 o 9 1 0 543.90 564.69 60.44 o 10 1 0 138.03 135.49 31.49 o -11 2 0 0.22 4.04 7.29 o -10 2 0 399.39 408.28 48.17 o -9 2 0 293.63 322.68 29.17 o -8 2 0 5.49 6.11 6.24 o -7 2 0 276.42 261.15 16.43 o -6 2 0 3059.88 3330.75 47.42 o -5 2 0 3300.18 3664.13 60.05 o -4 2 0 3971.93 4300.28 191.36 o -3 2 0 3647.88 3517.33 186.75 o -2 2 0 1.74 10.11 6.65 o -1 2 0 2062.84 1688.90 37.65 o 0 2 0 6.07 10.57 4.86 o 1 2 0 3132.92 3360.23 102.81 o 2 2 0 2874.66 3074.12 113.60 o 3 2 0 6826.34 8246.21 132.93 o 4 2 0 767.67 752.33 24.83 o 5 2 0 767.45 760.31 28.17 o 6 2 0 995.82 988.49 46.31 o 7 2 0 438.93 424.06 29.93 o 8 2 0 56.84 60.78 18.98 o 9 2 0 251.25 255.23 31.65 o -11 3 0 170.28 152.73 28.15 o -10 3 0 11.33 12.28 9.82 o -9 3 0 1161.70 1144.13 74.73 o -8 3 0 419.35 420.40 22.70 o -7 3 0 99.20 91.16 11.37 o -6 3 0 1739.60 1735.56 30.64 o -5 3 0 1071.63 1073.35 21.62 o -4 3 0 3043.99 3413.44 48.72 o -3 3 0 1533.76 1496.95 14.44 o -2 3 0 31.31 27.10 4.92 o -1 3 0 229.54 178.84 8.33 o 0 3 0 57.40 53.62 5.41 o 1 3 0 1280.61 1308.23 25.18 o 2 3 0 136.51 112.69 9.26 o 3 3 0 1339.26 1290.73 30.79 o 4 3 0 842.73 834.30 26.15 o 5 3 0 139.74 142.73 14.66 o 6 3 0 2468.47 2671.28 71.12 o 7 3 0 97.75 97.85 20.31 o 8 3 0 88.45 85.13 20.87 o 9 3 0 109.05 142.74 28.41 o -12 4 0 218.69 223.18 26.22 o -11 4 0 290.27 241.82 25.39 o -10 4 0 378.97 350.75 28.59 o -9 4 0 2058.08 2171.29 59.80 o -8 4 0 61.88 56.28 10.72 o -7 4 0 236.66 214.35 14.59 o -6 4 0 1387.33 1357.90 34.26 o -5 4 0 1062.51 1010.03 22.06 o -4 4 0 705.39 672.77 27.09 o -3 4 0 2537.98 2610.42 48.31 o -2 4 0 229.76 202.30 7.46 o -1 4 0 203.67 178.51 8.39 o 0 4 0 4362.25 4589.71 136.03 o 1 4 0 156.52 126.29 9.04 o 2 4 0 728.46 664.48 18.41 o 3 4 0 1336.80 1357.16 34.09 o 4 4 0 906.19 861.43 29.32 o 5 4 0 54.83 58.13 12.70 o 6 4 0 2116.05 2341.08 98.67 o 7 4 0 41.04 42.16 17.41 o 8 4 0 10.04 10.49 13.86 o -12 5 0 245.74 251.94 49.44 o -11 5 0 217.10 199.06 37.92 o -10 5 0 382.91 361.90 33.99 o -9 5 0 812.33 798.70 36.68 o -8 5 0 634.13 565.95 28.06 o -7 5 0 54.07 48.08 9.57 o -6 5 0 4274.36 4708.34 87.32 o -5 5 0 1174.28 1182.40 38.66 o -4 5 0 1684.18 1715.99 49.13 o -3 5 0 4393.80 4734.18 180.56 o -2 5 0 1529.41 1580.68 24.78 o -1 5 0 529.04 520.19 14.23 o 0 5 0 6251.72 7459.59 176.75 o 1 5 0 669.84 601.54 17.25 o 2 5 0 960.81 961.19 25.38 o 3 5 0 1403.05 1440.07 38.20 o 4 5 0 324.19 319.18 20.35 o 5 5 0 482.37 444.55 30.42 o 6 5 0 390.66 373.87 29.57 o 7 5 0 29.48 33.79 14.28 o -12 6 0 208.58 197.51 49.50 o -11 6 0 14.56 15.11 16.85 o -10 6 0 267.78 261.49 43.40 o -9 6 0 408.47 437.07 31.33 o -8 6 0 322.54 295.55 14.34 o -7 6 0 299.22 268.31 24.76 o -6 6 0 3618.92 4097.39 107.85 o -5 6 0 1706.94 1719.52 66.15 o -4 6 0 1236.29 1225.35 21.19 o -3 6 0 6426.35 7076.58 483.56 o -2 6 0 1143.89 1118.38 20.41 o -1 6 0 724.34 658.99 16.58 o 0 6 0 3870.67 4203.35 67.88 o 1 6 0 1238.96 1266.56 30.23 o 2 6 0 676.40 636.10 20.05 o 3 6 0 682.33 667.26 28.96 o 4 6 0 195.78 202.39 18.49 o 5 6 0 52.53 45.42 9.27 o 6 6 0 94.07 116.49 26.51 o -12 7 0 139.19 157.63 35.91 o -11 7 0 8.28 19.16 22.62 o -10 7 0 175.52 172.34 39.05 o -9 7 0 889.09 868.68 86.07 o -8 7 0 34.93 40.27 24.08 o -7 7 0 486.41 457.42 29.60 o -6 7 0 1147.62 1130.67 59.93 o -5 7 0 494.92 461.59 29.97 o -4 7 0 242.70 210.93 13.09 o -3 7 0 3036.02 3295.71 55.53 o -2 7 0 677.26 654.70 20.47 o -1 7 0 273.13 249.50 11.95 o 0 7 0 1993.76 2159.81 44.73 o 1 7 0 594.54 581.72 18.83 o 2 7 0 44.71 49.00 7.84 o 3 7 0 205.98 225.84 17.14 o 4 7 0 260.23 247.99 27.70 o 5 7 0 11.85 18.96 10.00 o 6 7 0 175.61 181.81 42.99 o -12 8 0 119.18 157.76 35.80 o -11 8 0 82.74 78.78 29.89 o -10 8 0 92.25 101.66 30.00 o -9 8 0 1217.63 1249.97 129.65 o -8 8 0 51.74 52.72 18.70 o -7 8 0 1042.27 1039.30 50.02 o -6 8 0 1613.39 1622.83 100.83 o -5 8 0 1230.45 1228.18 44.13 o -4 8 0 293.10 286.18 14.68 o -3 8 0 2119.27 2106.41 42.95 o -2 8 0 574.45 550.87 16.94 o -1 8 0 24.02 23.03 5.63 o 0 8 0 737.92 719.09 23.40 o 1 8 0 154.71 156.81 18.21 o 2 8 0 129.39 128.82 11.59 o 3 8 0 509.67 585.53 47.99 o 4 8 0 106.53 137.47 44.76 o 5 8 0 1.64 5.87 23.77 o -11 9 0 174.53 161.73 36.04 o -10 9 0 109.10 105.17 32.71 o -9 9 0 702.71 683.39 79.59 o -8 9 0 177.33 190.75 34.71 o -7 9 0 490.99 465.80 40.10 o -6 9 0 497.32 509.65 31.39 o -5 9 0 91.23 81.21 7.75 o -4 9 0 281.70 277.67 16.11 o -3 9 0 7.60 11.39 4.24 o -2 9 0 457.84 449.76 15.59 o -1 9 0 106.07 93.52 13.41 o 0 9 0 1094.88 1103.18 45.50 o 1 9 0 479.67 457.69 35.95 o 2 9 0 204.32 207.81 42.26 o 3 9 0 378.52 380.15 56.48 o -11 10 0 252.06 208.05 42.29 o -10 10 0 57.65 66.40 29.01 o -9 10 0 739.81 715.21 61.09 o -8 10 0 293.90 271.99 41.00 o -7 10 0 170.56 153.95 18.32 o -6 10 0 665.28 668.29 55.16 o -5 10 0 87.67 82.85 9.98 o -4 10 0 744.88 744.15 22.48 o -3 10 0 1599.49 1633.96 38.52 o -2 10 0 361.13 344.02 23.77 o -1 10 0 454.50 386.95 33.23 o 0 10 0 1043.27 1102.76 74.35 o 1 10 0 214.40 227.56 41.97 o 2 10 0 56.96 47.41 30.55 o -10 11 0 214.21 192.32 34.91 o -9 11 0 611.27 624.29 61.85 o -8 11 0 22.32 14.44 13.87 o -7 11 0 2.63 2.69 9.43 o -6 11 0 807.18 829.53 83.97 o -5 11 0 582.54 602.74 62.56 o -4 11 0 145.22 153.55 15.45 o -3 11 0 1078.36 1107.04 58.72 o -2 11 0 3.14 4.04 15.98 o -1 11 0 100.98 98.87 32.80 o 0 11 0 198.93 207.63 40.70 o -9 12 0 215.92 224.41 34.81 o -8 12 0 145.26 129.47 35.14 o -7 12 0 7.10 10.68 10.88 o -2 12 0 29.82 28.51 14.93 o 1 -12 1 9.27 6.74 13.28 o 2 -12 1 253.41 246.59 37.74 o 3 -12 1 115.62 113.57 33.10 o 7 -12 1 0.89 1.92 8.76 o 8 -12 1 884.06 867.58 69.95 o 9 -12 1 385.93 376.82 44.93 o -1 -11 1 130.65 154.51 37.25 o 0 -11 1 169.21 162.29 35.74 o 1 -11 1 0.34 4.23 22.33 o 2 -11 1 960.99 960.53 62.29 o 3 -11 1 1284.10 1106.15 327.00 o 4 -11 1 0.09 1.65 5.10 o 5 -11 1 1113.35 1075.07 70.18 o 6 -11 1 993.61 961.93 93.81 o 7 -11 1 37.77 28.42 30.05 o 8 -11 1 966.08 930.54 80.19 o 9 -11 1 92.80 91.33 28.35 o 10 -11 1 105.82 97.81 35.21 o -2 -10 1 14.96 8.95 27.34 o -1 -10 1 485.21 457.75 55.18 o 0 -10 1 285.24 299.80 49.71 o 1 -10 1 145.47 141.99 31.68 o 2 -10 1 343.85 348.57 24.52 o 3 -10 1 341.00 342.90 11.45 o 4 -10 1 0.23 2.48 4.69 o 5 -10 1 323.47 323.24 19.44 o 6 -10 1 450.95 433.70 25.33 o 7 -10 1 111.21 104.71 15.17 o 8 -10 1 207.04 212.52 34.53 o 9 -10 1 81.79 84.47 24.59 o 10 -10 1 31.32 35.83 22.63 o 11 -10 1 195.33 224.32 39.34 o -4 -9 1 373.96 426.55 61.99 o -3 -9 1 285.14 292.32 51.14 o -2 -9 1 5.75 1.16 18.77 o -1 -9 1 913.61 921.76 106.39 o 0 -9 1 323.36 338.53 42.41 o 1 -9 1 6.52 5.89 9.03 o 2 -9 1 336.01 341.43 12.51 o 3 -9 1 699.56 680.87 21.18 o 4 -9 1 223.21 210.05 13.79 o 5 -9 1 1278.62 1261.43 38.62 o 6 -9 1 492.86 485.08 28.25 o 7 -9 1 6.60 10.01 9.00 o 8 -9 1 793.34 750.45 66.97 o 9 -9 1 492.03 465.19 60.58 o 10 -9 1 67.74 59.28 28.53 o 11 -9 1 262.78 282.66 45.98 o -5 -8 1 0.22 1.64 17.52 o -4 -8 1 303.90 308.36 49.62 o -3 -8 1 406.58 425.22 36.06 o -2 -8 1 78.80 70.57 7.65 o -1 -8 1 1500.64 1447.40 66.79 o 0 -8 1 404.12 411.55 30.93 o 1 -8 1 96.61 82.75 6.07 o 2 -8 1 1024.40 1063.24 25.03 o 3 -8 1 627.04 622.24 19.06 o 4 -8 1 93.14 78.94 9.46 o 5 -8 1 339.04 330.87 14.07 o 6 -8 1 406.84 385.42 25.40 o 7 -8 1 68.61 51.91 12.66 o 8 -8 1 809.25 796.36 76.80 o 9 -8 1 540.64 518.16 64.59 o 10 -8 1 10.30 13.38 16.46 o 11 -8 1 305.54 312.13 49.13 o 12 -8 1 120.66 108.26 88.67 o -6 -7 1 300.88 341.45 54.83 o -5 -7 1 134.64 119.42 34.37 o -4 -7 1 416.61 451.51 39.40 o -3 -7 1 538.57 516.78 28.94 o -2 -7 1 362.84 349.79 16.57 o -1 -7 1 1718.65 1792.78 25.51 o 0 -7 1 631.80 602.68 15.66 o 1 -7 1 66.96 63.58 5.20 o 2 -7 1 2374.83 2590.88 44.23 o 3 -7 1 2570.55 2721.81 54.30 o 4 -7 1 93.96 78.25 9.74 o 5 -7 1 2417.73 2486.73 44.11 o 6 -7 1 1066.55 1066.60 42.07 o 7 -7 1 0.61 9.98 17.06 o 8 -7 1 946.85 921.90 68.76 o 9 -7 1 1084.24 1090.44 26.78 o 10 -7 1 0.02 8.18 23.87 o 11 -7 1 308.09 313.44 83.45 o 12 -7 1 220.90 234.21 76.10 o -7 -6 1 154.80 130.84 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