#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:15:20 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180838 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/69/2016914.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_2016914_Fobs loop_ _publ_author_name 'Cen, Zhong-Min' 'Li, Fa-Si' 'Ni, Qing-Ling' 'Wang, Xiu-Jian' 'Li, Bin' _publ_section_title ; A double-layered zinc(II) coordination polymer with the ligand 3,5-bis(carboxylatomethoxy)benzoate ; _journal_coeditor_code DN3100 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m17 _journal_page_last m20 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.261 _cell_angle_gamma 90.000 _cell_length_a 8.0458 _cell_length_b 14.2074 _cell_length_c 12.1692 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.7818 _cod_data_source_file dn3100Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 257.32 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 9049.01 8994.01 139.10 o 4 0 0 123.06 104.59 16.23 o 6 0 0 3277.40 3109.71 59.15 o 8 0 0 3990.38 3759.01 115.23 o 10 0 0 73.87 128.48 31.79 o 1 1 0 4699.57 4726.98 60.79 o 2 1 0 13618.37 13718.91 155.94 o 3 1 0 3156.51 3327.39 40.10 o 4 1 0 2884.85 3003.27 38.13 o 5 1 0 673.77 646.00 13.53 o 6 1 0 169.98 186.82 10.10 o 7 1 0 503.32 478.12 23.18 o 8 1 0 1016.34 1066.29 36.99 o 9 1 0 2.64 1.29 14.96 o 10 1 0 10.69 2.89 16.78 o 0 2 0 48.70 56.95 6.62 o 1 2 0 173.18 177.42 4.28 o 2 2 0 632.08 684.93 10.44 o 3 2 0 736.58 923.89 14.33 o 4 2 0 24056.38 24164.25 260.71 o 5 2 0 1270.12 1294.91 20.98 o 6 2 0 14.66 18.83 12.24 o 7 2 0 1.41 -10.06 10.06 o 8 2 0 155.79 200.84 27.82 o 9 2 0 61.36 43.15 17.09 o 10 2 0 1226.95 1440.79 48.45 o 1 3 0 3172.89 3336.26 55.05 o 2 3 0 3993.71 3703.45 49.10 o 3 3 0 7872.82 7931.57 107.54 o 4 3 0 2525.67 2516.89 33.12 o 5 3 0 4178.38 4320.71 54.00 o 6 3 0 986.41 1000.83 22.89 o 7 3 0 2.30 11.59 11.71 o 8 3 0 1484.00 1599.69 46.59 o 9 3 0 282.18 351.64 24.11 o 10 3 0 112.47 70.82 20.80 o 0 4 0 66213.95 66226.31 1362.28 o 1 4 0 37.21 30.53 6.73 o 2 4 0 76.07 57.39 7.75 o 3 4 0 251.35 209.83 6.27 o 4 4 0 1863.84 1798.62 25.77 o 5 4 0 4232.70 4074.64 51.59 o 6 4 0 797.35 793.65 20.27 o 7 4 0 331.77 352.39 28.81 o 8 4 0 3049.31 2940.52 69.06 o 9 4 0 748.50 747.39 33.01 o 10 4 0 56.00 31.22 19.18 o 1 5 0 11436.51 12055.67 181.46 o 2 5 0 1381.02 1273.54 22.94 o 3 5 0 2.81 3.24 3.60 o 4 5 0 1971.36 2023.86 28.78 o 5 5 0 921.69 913.12 17.35 o 6 5 0 309.78 272.21 16.71 o 7 5 0 7488.20 7438.60 213.91 o 8 5 0 419.80 461.76 36.42 o 9 5 0 68.29 48.93 18.21 o 0 6 0 4726.94 5737.85 130.47 o 1 6 0 5400.58 5287.71 84.99 o 2 6 0 2456.81 2553.86 37.99 o 3 6 0 5.42 10.55 4.28 o 4 6 0 9947.17 9821.97 134.13 o 5 6 0 3975.07 3942.42 51.15 o 6 6 0 1.68 -0.47 7.41 o 7 6 0 0.58 -1.46 12.40 o 8 6 0 14.62 10.57 14.28 o 9 6 0 275.05 278.64 24.89 o 1 7 0 6470.79 7438.41 117.53 o 2 7 0 248.44 302.39 13.91 o 3 7 0 14721.86 14583.16 184.44 o 4 7 0 513.09 517.90 14.07 o 5 7 0 1542.48 1370.37 23.79 o 6 7 0 418.41 405.33 16.22 o 7 7 0 46.77 42.98 14.49 o 8 7 0 6.97 6.68 14.96 o 9 7 0 611.70 577.38 41.72 o 1 8 0 275.82 184.87 9.80 o 2 8 0 2304.55 2423.52 75.50 o 3 8 0 3225.81 3172.10 48.26 o 4 8 0 3.98 -1.50 5.54 o 5 8 0 5086.31 5001.93 63.99 o 6 8 0 122.72 119.31 19.07 o 7 8 0 212.90 241.12 23.09 o 8 8 0 421.65 354.40 23.62 o 9 8 0 1670.22 1653.23 52.68 o 1 9 0 7702.40 8095.78 129.93 o 2 9 0 326.24 275.61 12.82 o 3 9 0 38.79 23.30 7.32 o 4 9 0 244.75 210.39 10.31 o 5 9 0 175.46 192.74 10.50 o 6 9 0 2.09 4.03 9.83 o 7 9 0 5072.29 5155.53 236.10 o 8 9 0 91.40 61.82 19.18 o 0 10 0 43.33 43.05 11.92 o 1 10 0 2539.03 2678.65 52.64 o 2 10 0 28.22 24.08 10.27 o 3 10 0 949.82 935.92 25.64 o 4 10 0 2590.29 2506.99 56.90 o 5 10 0 413.92 379.31 13.01 o 6 10 0 584.70 589.74 21.03 o 7 10 0 129.25 103.16 20.14 o 8 10 0 434.75 464.27 29.03 o 1 11 0 427.85 434.01 20.20 o 2 11 0 985.58 991.98 27.79 o 3 11 0 2374.40 2274.95 48.12 o 4 11 0 7.35 7.02 8.65 o 5 11 0 41.40 40.21 10.26 o 6 11 0 10.83 5.52 12.23 o 7 11 0 220.57 204.88 24.50 o 8 11 0 15.67 -8.61 28.81 o 0 12 0 153.17 142.39 19.87 o 1 12 0 1147.32 1104.13 30.43 o 2 12 0 1740.33 1857.74 43.22 o 3 12 0 145.78 157.08 19.21 o 4 12 0 1677.68 1494.24 37.59 o 5 12 0 2684.02 2726.38 57.72 o 6 12 0 136.30 193.31 33.39 o 7 12 0 122.89 118.17 21.95 o 1 13 0 1194.52 1259.92 34.42 o 2 13 0 2541.42 2732.50 80.13 o 3 13 0 115.68 117.74 14.43 o 4 13 0 184.36 200.56 17.92 o 5 13 0 134.15 166.51 17.63 o 6 13 0 139.48 147.77 21.01 o 7 13 0 1316.85 1352.34 69.54 o 0 14 0 1380.29 1330.49 51.66 o 1 14 0 358.61 374.03 19.20 o 2 14 0 84.47 55.10 23.84 o 3 14 0 1.47 13.07 10.47 o 4 14 0 6.59 -1.43 11.68 o 5 14 0 749.73 729.39 27.72 o 6 14 0 788.76 861.12 51.33 o 1 15 0 108.19 115.71 17.88 o 2 15 0 211.79 238.30 17.09 o 3 15 0 1237.44 1217.12 48.01 o 4 15 0 27.82 23.18 18.54 o 5 15 0 92.71 101.99 27.82 o 0 16 0 4.62 -17.22 17.22 o 1 16 0 241.47 237.37 19.88 o 2 16 0 613.02 760.94 29.73 o 3 16 0 33.55 37.30 15.21 o 4 16 0 830.87 738.29 43.05 o 1 17 0 20.77 12.05 15.21 o 2 17 0 1730.63 1819.50 49.61 o 3 17 0 1.55 -1.52 14.75 o 0 18 0 951.86 877.50 49.01 o 1 18 0 4.26 6.32 16.62 o -9 0 1 257.62 250.34 33.11 o -7 0 1 11.00 22.52 17.22 o -5 0 1 5247.91 5078.32 85.78 o -3 0 1 1421.40 1607.75 30.46 o -1 0 1 1284.79 1261.61 32.45 o 1 0 1 12048.51 11529.31 1043.40 o 3 0 1 41893.61 39417.21 610.61 o 5 0 1 796.27 758.57 38.08 o 7 0 1 309.50 229.14 24.50 o 9 0 1 2534.28 2572.23 91.39 o -10 1 1 108.38 73.51 29.80 o -9 1 1 962.46 965.76 36.99 o -8 1 1 484.66 389.76 22.93 o -7 1 1 1618.22 1635.88 44.48 o -6 1 1 1128.63 1044.11 32.78 o -5 1 1 980.15 974.86 16.28 o -4 1 1 5477.26 5273.27 80.49 o -3 1 1 4064.84 3503.64 72.55 o -2 1 1 491.76 522.85 7.99 o -1 1 1 607.95 662.98 8.99 o 0 1 1 193.27 188.18 18.87 o 1 1 1 7554.37 7848.81 97.66 o 2 1 1 61667.63 58043.27 709.71 o 3 1 1 3050.20 3388.50 41.45 o 4 1 1 6686.27 6790.32 78.88 o 5 1 1 1108.12 1125.58 29.46 o 6 1 1 667.19 658.62 15.34 o 7 1 1 2282.08 2577.84 59.47 o 8 1 1 399.05 365.79 30.13 o 9 1 1 3.56 -5.03 17.22 o 10 1 1 313.49 222.26 25.74 o -10 2 1 167.83 163.90 46.69 o -9 2 1 1395.98 1438.74 46.12 o -8 2 1 120.63 100.52 28.48 o -7 2 1 785.36 801.67 29.73 o -6 2 1 418.45 456.81 21.19 o -5 2 1 2796.65 2709.14 36.00 o -4 2 1 903.23 914.99 17.40 o -3 2 1 15321.26 15879.56 171.91 o -2 2 1 5639.88 5984.77 66.76 o -1 2 1 28271.62 30814.21 331.78 o 0 2 1 1297.42 1393.98 23.18 o 1 2 1 941.66 878.24 18.44 o 2 2 1 2190.88 2448.06 40.73 o 3 2 1 3772.42 4093.30 48.62 o 4 2 1 3644.34 3708.31 46.27 o 5 2 1 2874.12 2793.54 38.10 o 6 2 1 9.46 -1.53 5.61 o 7 2 1 2991.50 3231.45 70.01 o 8 2 1 33.46 -3.75 12.62 o 9 2 1 661.45 635.43 30.20 o 10 2 1 32.54 26.37 18.71 o -10 3 1 34.59 15.56 19.20 o -9 3 1 649.96 625.72 30.46 o -8 3 1 1174.28 1296.47 41.44 o -7 3 1 2556.38 2552.18 59.94 o -6 3 1 636.22 732.92 26.46 o -5 3 1 6.10 8.38 4.59 o -4 3 1 0.29 5.19 3.46 o -3 3 1 6257.13 6203.04 77.82 o -2 3 1 459.89 484.03 8.57 o -1 3 1 8196.37 8898.61 114.11 o 0 3 1 2895.46 3264.37 105.63 o 1 3 1 533.90 687.83 14.49 o 2 3 1 127.53 216.30 7.45 o 3 3 1 1571.25 1393.56 20.02 o 4 3 1 5798.90 6105.53 71.64 o 5 3 1 596.61 567.24 13.15 o 6 3 1 2802.93 2976.06 41.60 o 7 3 1 616.95 643.20 25.52 o 8 3 1 239.22 253.90 19.65 o 9 3 1 48.31 61.94 17.56 o 10 3 1 72.45 70.53 20.60 o -10 4 1 119.10 126.62 23.40 o -9 4 1 6.53 -15.45 15.45 o -8 4 1 177.74 115.36 32.78 o -7 4 1 235.95 273.62 31.79 o -6 4 1 2261.88 2114.23 50.79 o -5 4 1 7630.85 7416.40 124.08 o -4 4 1 299.07 324.15 10.32 o -3 4 1 370.48 413.96 9.27 o -2 4 1 1122.21 1124.98 15.35 o -1 4 1 8274.38 8370.60 331.65 o 0 4 1 4794.43 5098.66 79.61 o 1 4 1 3916.30 3958.68 52.24 o 2 4 1 203.26 229.45 7.89 o 3 4 1 16334.75 16888.90 209.57 o 4 4 1 1306.78 1221.55 23.13 o 5 4 1 1.78 2.82 4.73 o 6 4 1 391.05 404.00 14.05 o 7 4 1 204.70 221.52 16.31 o 8 4 1 1471.13 1493.76 47.68 o 9 4 1 2393.24 2676.78 76.16 o 10 4 1 1.69 -3.31 17.81 o -9 5 1 140.51 97.56 20.20 o -8 5 1 7.84 7.96 12.40 o -7 5 1 33.50 28.24 13.25 o -6 5 1 2770.15 2795.14 62.02 o -5 5 1 1272.60 1173.01 20.04 o -4 5 1 9997.59 9687.00 109.49 o -3 5 1 3704.11 3823.73 46.71 o -2 5 1 123.18 137.18 7.98 o -1 5 1 4357.14 5503.25 87.10 o 0 5 1 1251.53 1315.51 30.46 o 1 5 1 127.92 154.04 4.65 o 2 5 1 7139.82 6584.98 88.84 o 3 5 1 645.86 573.60 13.08 o 4 5 1 788.79 724.41 14.53 o 5 5 1 354.22 334.65 11.76 o 6 5 1 564.54 525.96 14.00 o 7 5 1 633.25 639.55 26.68 o 8 5 1 186.34 168.63 19.60 o 9 5 1 79.15 29.36 17.44 o -9 6 1 381.81 362.86 25.27 o -8 6 1 59.23 50.82 17.55 o -7 6 1 131.67 125.13 25.83 o -6 6 1 920.65 942.49 31.59 o -5 6 1 149.64 148.06 8.31 o -4 6 1 230.78 245.93 8.48 o -3 6 1 6662.52 6713.84 88.48 o -2 6 1 5126.09 5882.89 78.34 o -1 6 1 15263.54 16282.68 244.45 o 0 6 1 2193.03 2038.72 37.68 o 1 6 1 5587.88 5997.69 78.62 o 2 6 1 1527.45 1661.89 27.11 o 3 6 1 1454.73 1563.13 26.68 o 4 6 1 6803.10 6454.84 76.80 o 5 6 1 3413.27 3190.74 65.49 o 6 6 1 275.28 241.17 19.23 o 7 6 1 1220.82 1125.76 36.29 o 8 6 1 810.26 796.36 32.54 o 9 6 1 139.01 80.36 19.40 o -9 7 1 32.21 6.69 17.92 o -8 7 1 1968.58 1827.20 86.43 o -7 7 1 671.74 644.76 28.33 o -6 7 1 69.79 66.52 10.00 o -5 7 1 250.19 274.53 10.05 o -4 7 1 697.43 728.50 15.19 o -3 7 1 308.10 302.41 10.28 o -2 7 1 6095.73 6363.41 101.83 o -1 7 1 88.86 78.45 10.27 o 0 7 1 13324.08 14734.44 222.90 o 1 7 1 289.38 364.08 9.87 o 2 7 1 3074.41 3028.58 54.05 o 3 7 1 396.98 395.86 11.97 o 4 7 1 3542.10 3526.19 52.84 o 5 7 1 28.37 31.98 8.60 o 6 7 1 4257.47 4217.50 56.68 o 7 7 1 290.83 285.73 19.43 o 8 7 1 35.93 11.92 14.99 o 9 7 1 160.87 140.12 22.48 o -9 8 1 122.75 100.21 21.48 o -8 8 1 255.56 308.13 25.44 o -7 8 1 1318.86 1213.99 40.02 o -6 8 1 1604.39 1665.04 34.86 o -5 8 1 3023.30 2769.36 39.67 o -4 8 1 718.62 734.22 17.55 o -3 8 1 11.96 2.32 5.32 o -2 8 1 1763.81 1963.25 39.00 o 0 8 1 7630.63 8340.71 132.05 o 1 8 1 4456.75 4697.77 101.07 o 2 8 1 106.07 106.38 9.99 o 3 8 1 7108.07 7238.18 97.60 o 4 8 1 5416.57 5401.66 76.55 o 5 8 1 1623.47 1530.27 26.45 o 6 8 1 20.30 9.92 7.56 o 7 8 1 47.52 32.34 13.81 o 8 8 1 860.17 787.40 33.71 o 9 8 1 410.70 379.27 26.17 o -8 9 1 725.53 783.47 38.08 o -7 9 1 433.08 428.82 25.52 o -6 9 1 341.64 363.29 16.26 o -5 9 1 837.27 842.22 18.59 o -4 9 1 3520.31 3372.61 52.43 o -3 9 1 93.53 107.64 10.65 o -2 9 1 389.89 378.56 14.61 o -1 9 1 2732.50 2871.68 53.38 o 0 9 1 28.42 32.27 12.25 o 1 9 1 743.65 756.13 29.80 o 2 9 1 10450.09 10642.11 167.39 o 3 9 1 197.57 227.59 15.56 o 4 9 1 634.34 562.15 16.20 o 5 9 1 19.37 19.51 6.92 o 6 9 1 17.89 6.57 9.54 o 7 9 1 919.21 884.62 33.95 o 8 9 1 694.55 714.57 33.48 o -8 10 1 232.35 182.18 25.27 o -7 10 1 115.64 142.45 21.74 o -6 10 1 1001.77 1007.30 27.46 o -5 10 1 3203.41 3308.86 47.59 o -4 10 1 12.26 18.32 7.75 o -3 10 1 158.57 160.10 12.40 o -2 10 1 515.20 514.06 18.19 o -1 10 1 1182.22 1205.02 29.49 o 0 10 1 7523.08 8103.51 132.05 o 1 10 1 444.71 451.74 17.25 o 2 10 1 135.37 124.51 10.78 o 3 10 1 881.68 891.36 25.17 o 4 10 1 3074.08 3124.57 60.79 o 5 10 1 160.45 181.07 22.70 o 6 10 1 418.45 381.61 19.63 o 7 10 1 29.16 24.16 16.11 o 8 10 1 371.82 326.64 27.81 o -8 11 1 886.93 924.24 40.27 o -7 11 1 305.41 296.45 33.78 o -6 11 1 471.73 539.53 20.95 o -5 11 1 914.08 891.25 25.45 o -4 11 1 172.46 209.79 14.24 o -3 11 1 220.53 228.76 13.76 o -2 11 1 5856.28 6172.83 104.89 o -1 11 1 1207.96 1363.79 33.01 o 0 11 1 2303.96 2360.36 92.05 o 1 11 1 324.72 300.60 15.37 o 2 11 1 2292.55 2143.30 46.08 o 3 11 1 144.12 108.26 12.35 o 4 11 1 95.18 97.03 12.54 o 5 11 1 746.38 773.96 25.64 o 6 11 1 2293.82 2477.40 49.25 o 7 11 1 3.19 -6.07 15.68 o 8 11 1 6.13 -8.19 30.46 o -7 12 1 1096.51 1104.12 42.85 o -6 12 1 1086.37 1126.04 31.22 o -5 12 1 6.49 28.80 13.09 o -4 12 1 214.56 223.75 15.68 o -3 12 1 160.65 174.84 17.88 o -2 12 1 189.12 160.72 23.51 o -1 12 1 1122.73 1171.96 31.36 o 0 12 1 4250.55 4366.32 132.12 o 1 12 1 234.06 233.46 31.46 o 2 12 1 220.33 217.54 14.70 o 3 12 1 31.72 32.38 10.02 o 4 12 1 1723.50 1679.24 40.88 o 5 12 1 1257.06 1190.90 33.76 o 6 12 1 220.10 300.25 29.14 o 7 12 1 253.67 229.79 26.22 o -7 13 1 414.26 413.42 29.71 o -6 13 1 1218.22 1290.94 41.58 o -5 13 1 5.45 73.51 21.19 o -4 13 1 3093.90 3041.11 86.09 o -3 13 1 1238.96 1257.23 34.18 o -2 13 1 534.10 544.28 21.74 o -1 13 1 286.17 282.58 16.37 o 0 13 1 188.74 158.05 15.92 o 1 13 1 1894.99 1993.66 46.77 o 2 13 1 3196.08 3407.30 68.55 o 3 13 1 275.51 287.24 17.25 o 4 13 1 197.96 190.41 17.44 o 5 13 1 427.99 409.17 21.01 o 6 13 1 109.58 102.81 19.88 o 7 13 1 599.81 615.90 46.36 o -6 14 1 274.69 335.11 44.37 o -4 14 1 378.14 382.41 20.07 o -3 14 1 524.88 520.91 22.68 o -2 14 1 21.86 25.38 11.41 o -1 14 1 1.02 1.28 10.60 o 0 14 1 5.93 7.95 10.30 o 1 14 1 662.76 662.21 25.05 o 2 14 1 245.65 251.33 17.05 o 3 14 1 718.56 731.64 26.85 o 4 14 1 333.08 313.74 19.05 o 5 14 1 276.53 277.16 19.05 o 6 14 1 0.81 -1.95 18.39 o -5 15 1 1.19 5.96 22.52 o -4 15 1 64.48 55.68 35.10 o -3 15 1 2213.39 2428.51 55.92 o -2 15 1 1281.40 1472.41 40.24 o -1 15 1 62.83 66.90 14.52 o 0 15 1 467.65 435.98 21.27 o 1 15 1 525.49 542.85 23.87 o 2 15 1 79.61 97.35 19.87 o 3 15 1 387.44 377.80 21.19 o 4 15 1 54.29 44.66 14.96 o 5 15 1 377.64 438.14 27.15 o -4 16 1 4.74 -13.96 13.96 o -3 16 1 20.89 -2.00 13.76 o -2 16 1 68.42 64.87 15.68 o -1 16 1 1541.60 1725.89 71.52 o 0 16 1 472.64 453.15 22.93 o 1 16 1 7.01 17.36 13.29 o 2 16 1 9.35 11.11 12.62 o 3 16 1 23.65 29.14 19.87 o 4 16 1 975.43 977.41 34.57 o -3 17 1 1066.16 1188.52 39.40 o -2 17 1 49.63 50.15 17.09 o -1 17 1 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