#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:08:08 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180967 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/47/2204769.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_2204769_Fobs loop_ _publ_author_name 'Gao, Shan' 'Liu, Ji-Wei' 'Huo, Li-Hua' 'Zhao, Hui' 'Zhao, Jing-Gui' _publ_section_title ; Poly[cadmium(II)-\m~4~-benzene-1,3-dioxyacetato]: a two-dimensional layer cadmium(II) coordination polymer ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1875 _journal_page_last m1877 _journal_volume 60 _journal_year 2004 _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 90.210 _cell_angle_gamma 90.000 _cell_length_a 8.2104 _cell_length_b 5.9881 _cell_length_c 19.4732 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.7707 _cod_data_source_file ob6434Isup2.hkl _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 192.78 _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 2 0 0 18674.24 19600.59 22.02 o 3 0 0 5155.95 5058.66 57.69 o 4 0 0 7334.78 8015.93 32.75 o 5 0 0 9618.91 9681.26 48.37 o 6 0 0 649.42 674.24 3.99 o 7 0 0 5875.52 5985.64 66.19 o 8 0 0 1315.79 1321.96 7.78 o 9 0 0 2436.57 2187.60 186.52 o 10 0 0 836.13 729.44 70.37 o 1 1 0 2718.36 2788.91 25.93 o 2 1 0 20272.42 21254.88 215.57 o 3 1 0 61.18 87.16 3.15 o 4 1 0 8240.25 8998.16 27.58 o 5 1 0 1308.06 1305.88 19.95 o 6 1 0 1816.73 1806.05 31.72 o 7 1 0 0.13 7.66 4.92 o 8 1 0 46.61 48.16 2.03 o 9 1 0 267.72 261.73 8.04 o 10 1 0 0.38 1.15 2.64 o 0 2 0 2491.62 2230.08 5.10 o 1 2 0 2558.95 2583.50 6.57 o 2 2 0 6396.81 6491.37 55.33 o 3 2 0 2783.00 2698.40 19.06 o 4 2 0 6441.96 6582.35 60.03 o 5 2 0 5901.18 5910.22 61.43 o 6 2 0 145.64 153.53 7.25 o 7 2 0 2967.15 2897.70 29.08 o 8 2 0 207.07 199.33 8.98 o 9 2 0 463.66 433.10 14.58 o 10 2 0 553.31 585.52 8.44 o 1 3 0 10091.81 10319.27 139.42 o 2 3 0 1697.92 1630.98 11.76 o 3 3 0 6906.56 7112.75 51.20 o 4 3 0 2769.67 2751.02 13.48 o 5 3 0 403.19 397.31 2.54 o 6 3 0 3259.28 3278.55 48.07 o 7 3 0 466.82 453.10 11.72 o 8 3 0 2046.51 2113.00 55.16 o 9 3 0 585.51 631.83 15.20 o 0 4 0 479.96 487.52 5.27 o 1 4 0 805.81 763.67 3.54 o 2 4 0 20.82 27.95 1.85 o 3 4 0 1.19 16.07 3.32 o 4 4 0 1.07 6.87 2.23 o 5 4 0 552.12 554.13 9.96 o 6 4 0 2.14 18.22 2.67 o 7 4 0 29.02 41.14 3.53 o 8 4 0 115.51 118.17 4.52 o 9 4 0 9.23 7.45 4.80 o 1 5 0 3139.15 2937.85 16.05 o 2 5 0 1853.15 1786.70 14.55 o 3 5 0 666.65 665.22 12.48 o 4 5 0 4253.02 4305.84 23.79 o 5 5 0 694.72 726.95 8.72 o 6 5 0 2067.49 2006.71 33.24 o 7 5 0 0.03 3.85 1.93 o 8 5 0 1019.20 1135.35 26.52 o 0 6 0 8239.38 8105.07 21.05 o 1 6 0 408.18 396.79 4.44 o 2 6 0 1538.16 1499.40 5.72 o 3 6 0 350.90 350.70 8.82 o 4 6 0 467.66 451.00 11.25 o 5 6 0 1268.96 1245.43 33.31 o 6 6 0 7.44 12.51 2.86 o 1 7 0 30.88 41.16 2.92 o 2 7 0 58.98 50.77 3.25 o 3 7 0 410.96 410.97 5.01 o 4 7 0 9.31 14.15 2.83 o -10 1 1 586.50 562.12 5.35 o -9 1 1 498.19 507.57 17.75 o -8 1 1 2740.24 2631.73 34.04 o -7 1 1 3.64 10.83 3.37 o -6 1 1 5981.63 5928.37 58.18 o -5 1 1 82.79 80.10 2.88 o -4 1 1 7233.79 7199.31 61.59 o -3 1 1 5372.00 5685.65 78.34 o -2 1 1 11170.38 12169.43 136.48 o -1 1 1 17085.35 17636.56 135.57 o 0 1 1 51.79 69.55 0.95 o 1 1 1 20018.99 20267.61 217.54 o 2 1 1 3460.42 3858.84 22.30 o 3 1 1 15312.86 16747.99 94.67 o 4 1 1 6414.28 6518.66 83.09 o 5 1 1 598.34 583.28 5.18 o 6 1 1 4443.49 4364.68 70.07 o 7 1 1 28.89 32.02 3.90 o 8 1 1 4537.19 4348.61 78.20 o 9 1 1 586.81 583.98 8.80 o 10 1 1 550.91 469.67 13.52 o -10 2 1 486.59 520.46 16.58 o -9 2 1 1074.80 1113.94 7.79 o -8 2 1 47.80 49.47 8.05 o -7 2 1 1754.51 1738.09 31.33 o -6 2 1 158.31 144.09 4.00 o -5 2 1 1489.45 1388.31 20.96 o -4 2 1 1467.44 1467.66 8.22 o -3 2 1 7931.91 8406.24 69.88 o -2 2 1 6420.60 6393.27 59.52 o -1 2 1 57.50 44.47 1.34 o 0 2 1 5444.43 5329.06 13.09 o 1 2 1 87.68 112.58 3.11 o 2 2 1 10766.46 11587.06 67.98 o 3 2 1 9074.63 9750.03 86.45 o 4 2 1 6756.23 6966.05 84.95 o 5 2 1 4838.66 4700.39 48.21 o 6 2 1 780.00 730.94 5.82 o 7 2 1 3097.98 3126.65 39.29 o 8 2 1 183.90 161.82 6.85 o 9 2 1 849.96 718.61 22.21 o 10 2 1 554.43 581.39 7.58 o -9 3 1 50.08 51.41 3.63 o -8 3 1 306.93 252.12 20.04 o -7 3 1 51.61 47.79 5.19 o -6 3 1 1525.67 1449.88 25.86 o -5 3 1 412.11 428.39 6.31 o -4 3 1 1595.04 1575.89 13.07 o -3 3 1 627.36 604.16 9.38 o -2 3 1 652.66 645.39 3.66 o -1 3 1 1592.54 1597.60 5.97 o 0 3 1 20.98 30.80 1.59 o 1 3 1 2095.00 2005.16 9.01 o 2 3 1 594.63 573.66 4.58 o 3 3 1 658.67 733.95 2.93 o 4 3 1 1056.58 1060.53 5.99 o 5 3 1 313.13 309.25 3.17 o 6 3 1 73.16 69.59 2.08 o 7 3 1 75.24 73.66 2.22 o 8 3 1 243.10 243.70 11.47 o 9 3 1 38.50 30.28 3.98 o -9 4 1 995.25 1120.43 14.37 o -8 4 1 213.99 230.80 5.88 o -7 4 1 2342.27 2446.51 44.58 o -6 4 1 0.96 6.45 1.66 o -5 4 1 3003.40 3058.55 32.70 o -4 4 1 3872.62 3869.98 22.55 o -3 4 1 3295.46 3266.33 23.28 o -2 4 1 9708.87 9634.38 78.22 o -1 4 1 870.40 879.52 5.68 o 0 4 1 8720.66 8360.40 59.53 o 1 4 1 142.87 121.70 2.49 o 2 4 1 8872.21 8706.43 49.80 o 3 4 1 4316.39 4198.30 29.65 o 4 4 1 2533.53 2544.50 23.51 o 5 4 1 7451.38 7629.96 91.77 o 6 4 1 212.78 228.69 5.24 o 7 4 1 3684.65 3830.39 29.73 o 8 4 1 78.52 82.73 7.07 o 9 4 1 1201.66 1294.75 24.73 o -8 5 1 321.37 379.58 7.69 o -7 5 1 0.09 2.48 4.47 o -6 5 1 340.94 364.37 5.19 o -5 5 1 0.24 3.57 1.70 o -4 5 1 1149.60 1188.89 18.50 o -3 5 1 5.69 17.51 3.76 o -2 5 1 0.95 12.70 2.31 o -1 5 1 402.34 395.62 5.62 o 0 5 1 2.39 9.02 1.96 o 1 5 1 864.22 805.11 4.55 o 2 5 1 47.66 59.41 4.15 o 3 5 1 2576.65 2553.48 16.74 o 4 5 1 731.11 718.35 10.93 o 5 5 1 115.55 120.39 2.96 o 6 5 1 199.56 202.69 9.70 o 7 5 1 3.87 6.00 2.66 o 8 5 1 370.46 400.35 7.87 o -6 6 1 1.18 -0.24 2.66 o -5 6 1 1418.42 1342.39 10.75 o -4 6 1 733.57 734.98 13.71 o -3 6 1 640.42 625.37 4.15 o -2 6 1 535.25 521.51 6.13 o -1 6 1 2.23 7.70 2.27 o 0 6 1 4103.24 3975.94 35.55 o 1 6 1 993.55 980.88 4.48 o 2 6 1 665.98 649.72 4.75 o 3 6 1 1178.83 1194.64 6.59 o 4 6 1 860.31 874.18 23.15 o 5 6 1 509.38 526.10 9.72 o 6 6 1 20.40 17.06 3.76 o -4 7 1 696.26 720.99 8.09 o -3 7 1 1025.64 1023.29 18.53 o -2 7 1 816.09 803.29 8.13 o -1 7 1 2291.08 2279.67 14.45 o 0 7 1 2.07 8.90 2.59 o 1 7 1 1509.27 1496.26 16.54 o 2 7 1 73.64 87.84 3.81 o 3 7 1 709.08 742.14 12.54 o 4 7 1 633.01 644.56 10.26 o -10 0 2 805.45 629.06 163.80 o -9 0 2 2585.38 2290.59 235.10 o -8 0 2 295.09 314.36 7.68 o -7 0 2 3904.04 3964.52 15.03 o -6 0 2 106.09 117.19 2.99 o -5 0 2 14090.06 15032.46 126.02 o -4 0 2 4743.69 4856.66 101.31 o -3 0 2 8219.78 8393.95 11.46 o -2 0 2 1998.89 1783.58 18.05 o -1 0 2 69.97 79.19 9.90 o 1 0 2 4120.01 4216.01 45.74 o 2 0 2 8743.10 8812.22 114.26 o 3 0 2 5776.36 5638.59 12.25 o 4 0 2 9967.27 10560.18 98.74 o 5 0 2 8781.46 8703.84 101.60 o 6 0 2 415.31 430.78 8.39 o 7 0 2 6373.15 6209.79 108.89 o 8 0 2 831.45 781.93 7.22 o 9 0 2 3175.81 2991.05 84.25 o 10 0 2 622.22 563.99 31.83 o -10 1 2 179.73 172.68 4.97 o -9 1 2 104.62 96.62 6.64 o -8 1 2 261.54 253.79 7.46 o -7 1 2 24.77 22.94 1.68 o -6 1 2 602.32 591.76 4.50 o -5 1 2 136.60 143.79 2.33 o -4 1 2 931.47 870.31 2.46 o -3 1 2 600.61 549.82 6.20 o -2 1 2 4215.39 4449.42 75.16 o -1 1 2 4379.95 4422.59 31.27 o 0 1 2 8.82 27.12 3.79 o 1 1 2 4985.95 5305.39 20.68 o 2 1 2 1206.18 1254.15 5.77 o 3 1 2 35.29 31.68 1.18 o 4 1 2 1537.91 1527.43 12.86 o 5 1 2 2528.98 2526.57 37.13 o 6 1 2 1728.45 1661.59 24.52 o 7 1 2 25.03 26.68 2.88 o 8 1 2 345.72 344.95 3.85 o 9 1 2 138.09 139.69 6.13 o 10 1 2 240.81 217.53 8.91 o -10 2 2 633.58 629.89 27.26 o -9 2 2 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17751.57 18438.18 70.54 o -1 1 3 25316.14 25121.79 206.20 o 0 1 3 3598.81 3871.95 26.31 o 1 1 3 30266.41 30660.15 233.93 o 2 1 3 1161.89 997.53 16.74 o 3 1 3 19037.10 20543.50 110.39 o 4 1 3 9557.09 10199.85 90.82 o 5 1 3 2521.68 2643.87 21.48 o 6 1 3 4575.71 4559.25 54.17 o 7 1 3 0.20 18.54 5.81 o 8 1 3 2907.44 2924.93 37.86 o 9 1 3 223.35 221.56 3.67 o 10 1 3 823.97 697.84 18.68 o -10 2 3 212.04 247.08 5.73 o -9 2 3 702.58 755.68 6.73 o -8 2 3 575.97 609.62 4.53 o -7 2 3 2793.17 2704.09 58.81 o -6 2 3 120.47 120.04 4.75 o -5 2 3 2545.08 2549.19 44.28 o -4 2 3 148.00 152.39 2.87 o -3 2 3 9549.75 10235.86 100.22 o -2 2 3 20423.37 22040.49 146.06 o -1 2 3 150.83 114.35 1.55 o 0 2 3 7958.66 8051.90 35.16 o 1 2 3 5.15 11.95 3.39 o 2 2 3 7677.37 7962.59 73.12 o 3 2 3 5803.91 5924.65 57.58 o 4 2 3 925.84 941.79 9.74 o 5 2 3 4488.05 4457.67 24.67 o 6 2 3 126.33 116.49 1.97 o 7 2 3 2329.62 2302.57 38.21 o 8 2 3 341.59 319.42 7.92 o 9 2 3 152.43 148.93 6.90 o 10 2 3 154.38 154.70 10.07 o -9 3 3 108.21 100.17 10.42 o -8 3 3 220.58 225.55 4.81 o -7 3 3 30.37 22.72 5.32 o -6 3 3 1060.11 1045.78 18.91 o -5 3 3 38.88 52.93 4.54 o -4 3 3 839.40 819.90 7.85 o -3 3 3 98.45 76.07 2.03 o -2 3 3 199.59 200.81 1.61 o -1 3 3 239.01 239.52 1.99 o 0 3 3 190.60 193.14 2.62 o 1 3 3 2169.86 2016.83 19.18 o 2 3 3 423.47 426.59 4.55 o 3 3 3 1590.77 1579.37 9.06 o 4 3 3 804.84 821.21 7.42 o 5 3 3 1227.50 1232.62 14.00 o 6 3 3 343.86 323.80 5.39 o 7 3 3 170.19 154.51 5.45 o 8 3 3 424.76 397.26 13.59 o 9 3 3 0.81 3.56 1.85 o -9 4 3 551.76 603.65 12.63 o -8 4 3 499.42 531.19 6.05 o -7 4 3 2859.08 3018.91 54.05 o -6 4 3 28.66 27.96 3.08 o -5 4 3 1942.18 2044.57 14.89 o -4 4 3 1064.10 1079.39 13.96 o -3 4 3 4460.71 4470.25 38.37 o -2 4 3 10634.10 10744.60 125.79 o -1 4 3 1750.92 1657.73 21.61 o 0 4 3 8685.07 8545.31 48.54 o 1 4 3 119.92 123.58 2.37 o 2 4 3 9144.11 9102.25 69.46 o 3 4 3 1513.62 1433.37 15.15 o 4 4 3 307.27 318.37 6.06 o 5 4 3 4286.40 4393.71 68.55 o 6 4 3 303.06 313.14 5.47 o 7 4 3 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