#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:22:02 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180855 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/86/2018629.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_2018629_Fobs loop_ _publ_author_name 'Ye, Jun-Wei' 'Zhao, Li-Mei' 'Li, Wei' 'Ning, Gui-Ling' _publ_section_title ; A new two-dimensional cadmium metal--organic framework: poly[bis(4,7-diphenyl-1,10-phenanthroline)(\m~3~-5-nitroisophthalato)cadmium(II)] ; _journal_coeditor_code FG3267 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m306 _journal_page_last m308 _journal_volume 68 _journal_year 2012 _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 95.410 _cell_angle_gamma 90.000 _cell_length_a 11.6490 _cell_length_b 12.7020 _cell_length_c 17.7200 _exptl_crystal_F_000 1311.81 _reflns_d_resolution_high 0.7701 _cod_data_source_file fg3267Isup3.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' z1 in P2(1)/c P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 335.14 _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 0 518.81 701.83 10.61 o 3 0 0 13976.34 13704.01 132.49 o 4 0 0 13857.45 13866.44 152.25 o 5 0 0 582.32 684.56 18.74 o 6 0 0 8847.34 8624.51 97.29 o 7 0 0 10049.49 10512.37 167.36 o 8 0 0 557.14 534.92 46.32 o 9 0 0 1106.94 1035.30 46.52 o 10 0 0 5686.29 5463.93 99.84 o 11 0 0 2298.85 2188.16 64.52 o 12 0 0 435.76 471.59 60.22 o 13 0 0 1360.11 1481.76 48.69 o 14 0 0 1793.97 1608.04 104.56 o 15 0 0 37.65 72.79 57.57 o 2 1 0 7418.47 7966.08 60.40 o 3 1 0 15916.91 16826.92 148.69 o 4 1 0 383.67 296.77 15.44 o 5 1 0 5734.27 5592.97 46.19 o 6 1 0 110.67 209.91 10.88 o 7 1 0 278.68 236.53 13.71 o 8 1 0 2724.81 2746.38 46.87 o 9 1 0 2328.57 2385.81 33.46 o 10 1 0 125.22 132.10 17.05 o 11 1 0 1704.32 1739.25 50.31 o 12 1 0 224.06 228.60 31.45 o 13 1 0 3.01 1.87 25.12 o 14 1 0 101.82 54.75 25.92 o 15 1 0 1051.82 1047.34 56.66 o 0 2 0 2904.39 2632.44 42.60 o 1 2 0 12431.51 12097.72 114.83 o 2 2 0 7780.87 7720.22 85.10 o 3 2 0 15058.10 15260.17 139.32 o 4 2 0 5636.66 5898.81 60.22 o 5 2 0 1545.36 1754.65 28.23 o 6 2 0 1178.71 1364.63 19.82 o 7 2 0 4572.57 4770.91 44.69 o 8 2 0 3753.72 3842.97 45.22 o 9 2 0 784.46 834.12 24.51 o 10 2 0 88.56 76.26 14.82 o 11 2 0 426.35 500.53 28.89 o 12 2 0 18.61 82.62 40.22 o 13 2 0 775.87 784.45 34.13 o 14 2 0 238.75 196.00 34.50 o 1 3 0 7297.77 7229.34 135.82 o 2 3 0 1531.47 1447.02 29.46 o 3 3 0 135.19 185.04 24.95 o 4 3 0 10824.70 10836.12 100.32 o 5 3 0 24095.95 24719.72 300.54 o 6 3 0 7886.43 7975.41 87.50 o 7 3 0 259.54 293.94 37.34 o 8 3 0 6224.31 6199.82 70.03 o 9 3 0 1631.65 1716.94 43.84 o 10 3 0 1112.20 1040.14 33.33 o 11 3 0 3793.38 3733.33 65.36 o 12 3 0 2871.28 2955.92 56.30 o 13 3 0 500.46 518.40 45.06 o 14 3 0 515.80 507.35 96.03 o 0 4 0 4367.67 4375.77 89.84 o 1 4 0 8496.76 8782.96 101.42 o 2 4 0 15.30 34.47 13.02 o 3 4 0 8539.63 8860.97 104.26 o 4 4 0 1129.47 1051.69 21.50 o 5 4 0 89.25 96.60 12.93 o 6 4 0 5211.59 5318.62 79.82 o 7 4 0 3749.15 3740.47 56.85 o 8 4 0 902.17 945.41 66.13 o 9 4 0 772.85 778.79 29.95 o 10 4 0 1642.47 1866.68 44.42 o 11 4 0 598.12 590.61 29.98 o 12 4 0 285.54 283.68 27.60 o 13 4 0 681.81 698.03 71.13 o 14 4 0 161.81 113.52 30.48 o 1 5 0 1212.11 1128.44 62.99 o 2 5 0 1229.94 1141.98 38.30 o 3 5 0 58.54 56.63 15.73 o 4 5 0 5015.42 5475.09 67.34 o 5 5 0 466.71 501.94 22.36 o 6 5 0 84.73 77.97 15.14 o 7 5 0 4.03 -8.33 19.18 o 8 5 0 1588.11 1695.42 39.96 o 9 5 0 283.16 300.86 23.02 o 10 5 0 21.03 30.99 14.86 o 11 5 0 1755.67 1699.72 38.03 o 12 5 0 623.28 683.43 35.08 o 13 5 0 298.82 327.24 50.66 o 14 5 0 4.24 28.40 38.16 o 0 6 0 25619.89 25690.05 448.74 o 1 6 0 2711.92 2365.80 48.83 o 2 6 0 601.60 827.80 28.93 o 3 6 0 9800.04 10214.95 124.89 o 4 6 0 11899.40 11815.19 152.61 o 5 6 0 721.91 657.70 37.73 o 6 6 0 4458.36 4390.88 80.29 o 7 6 0 9731.35 9447.23 130.87 o 8 6 0 1183.04 1102.82 53.30 o 9 6 0 1304.31 1376.96 51.20 o 10 6 0 2989.08 2942.20 53.78 o 11 6 0 725.28 741.93 37.98 o 12 6 0 353.87 482.82 57.72 o 13 6 0 1824.36 1832.14 96.57 o 14 6 0 1645.98 1507.13 64.68 o 1 7 0 4225.83 4446.47 70.11 o 2 7 0 3331.26 3257.01 57.69 o 3 7 0 910.21 986.18 50.53 o 4 7 0 207.42 292.73 25.60 o 5 7 0 2528.55 2502.12 53.56 o 6 7 0 617.72 611.32 29.16 o 7 7 0 3007.76 3038.83 79.66 o 8 7 0 340.88 350.50 40.98 o 9 7 0 109.96 145.20 25.41 o 10 7 0 24.56 33.12 19.12 o 11 7 0 584.90 657.51 31.72 o 12 7 0 244.21 233.46 27.00 o 13 7 0 84.22 71.21 26.83 o 0 8 0 4260.51 3943.69 107.83 o 1 8 0 1845.78 1880.94 70.30 o 2 8 0 85.21 80.24 23.89 o 3 8 0 328.43 395.26 35.24 o 4 8 0 3410.94 3557.15 63.95 o 5 8 0 553.17 614.09 35.47 o 6 8 0 1063.01 1121.59 36.70 o 7 8 0 4701.32 4512.81 79.05 o 8 8 0 11.43 -7.81 26.31 o 9 8 0 58.51 26.68 25.14 o 10 8 0 933.44 901.27 67.62 o 11 8 0 47.06 70.42 29.90 o 12 8 0 0.82 26.88 28.29 o 13 8 0 18.55 34.35 30.79 o 1 9 0 8634.65 8329.56 122.30 o 2 9 0 8715.06 8666.77 133.11 o 3 9 0 976.15 1043.33 44.44 o 4 9 0 739.51 792.96 47.05 o 5 9 0 2821.99 2803.01 105.26 o 6 9 0 2513.96 2486.70 53.40 o 7 9 0 12.83 19.31 20.25 o 8 9 0 4345.97 4137.84 72.52 o 9 9 0 5050.15 4823.88 92.37 o 10 9 0 97.70 61.96 30.91 o 11 9 0 880.58 878.48 51.21 o 12 9 0 1663.13 1721.35 76.95 o 0 10 0 1980.04 2032.97 94.67 o 1 10 0 1663.76 1651.03 69.53 o 2 10 0 240.09 268.04 53.87 o 3 10 0 724.27 732.31 72.24 o 4 10 0 952.22 968.81 44.51 o 5 10 0 1376.16 1415.21 61.07 o 6 10 0 2898.46 2780.37 67.44 o 7 10 0 787.63 818.53 69.03 o 8 10 0 36.10 40.23 26.19 o 9 10 0 37.77 30.85 33.41 o 10 10 0 945.63 1001.58 51.01 o 11 10 0 137.77 175.17 40.40 o 1 11 0 1290.88 1256.10 84.15 o 2 11 0 214.44 219.04 32.62 o 3 11 0 208.69 221.56 36.30 o 4 11 0 176.04 211.05 33.38 o 5 11 0 1939.74 1898.33 125.51 o 6 11 0 275.31 252.78 34.00 o 7 11 0 40.52 38.91 29.94 o 8 11 0 692.89 766.86 103.34 o 9 11 0 337.37 367.83 41.79 o 10 11 0 95.52 142.56 44.47 o 11 11 0 640.58 713.07 52.79 o 0 12 0 3311.69 3290.91 196.87 o 1 12 0 1085.41 1149.94 56.09 o 2 12 0 339.99 273.11 44.73 o 3 12 0 3594.82 3494.75 98.56 o 4 12 0 1690.31 1666.24 60.13 o 5 12 0 959.16 1014.45 56.61 o 6 12 0 2625.78 2469.76 85.42 o 7 12 0 1789.50 1700.96 65.72 o 8 12 0 409.95 493.99 52.97 o 9 12 0 254.65 233.98 41.99 o 10 12 0 1936.73 1931.81 74.24 o 1 13 0 2354.12 2104.73 70.35 o 2 13 0 574.03 680.76 48.28 o 3 13 0 62.71 105.63 43.66 o 4 13 0 45.89 44.66 39.06 o 5 13 0 1368.91 1318.64 89.21 o 6 13 0 192.01 230.24 42.56 o 7 13 0 42.45 53.81 35.05 o 8 13 0 306.80 216.51 38.04 o 9 13 0 286.00 201.73 46.27 o 0 14 0 227.83 248.96 73.84 o 1 14 0 2.36 10.98 34.30 o 2 14 0 377.21 357.41 52.57 o 3 14 0 120.55 57.38 38.77 o 4 14 0 58.59 120.15 47.07 o 5 14 0 110.55 53.87 44.44 o 6 14 0 279.65 327.74 58.36 o 7 14 0 20.67 -3.85 32.52 o 1 15 0 873.89 956.38 107.20 o 2 15 0 2596.46 2409.93 102.80 o 3 15 0 344.43 310.86 55.30 o 4 15 0 394.87 300.95 53.34 o 5 15 0 1213.86 1068.37 85.01 o 6 15 0 552.34 654.47 107.53 o 0 16 0 232.13 109.19 90.66 o 1 16 0 425.73 546.99 78.39 o 2 16 0 339.06 367.24 72.67 o 3 16 0 18.41 0.50 44.64 o -15 1 1 83.69 44.64 33.34 o -14 1 1 641.33 578.11 30.61 o -13 1 1 1881.50 1474.72 888.72 o -12 1 1 843.62 840.98 30.70 o -11 1 1 1437.64 1494.47 36.01 o -10 1 1 4428.57 4299.00 59.80 o -9 1 1 2266.34 2192.48 33.67 o -8 1 1 1447.47 1459.87 39.17 o -7 1 1 16834.67 17257.98 160.80 o -6 1 1 3281.76 3141.68 35.65 o -5 1 1 951.56 903.88 16.57 o -4 1 1 21039.12 21074.92 185.39 o -3 1 1 4568.70 4522.82 38.38 o -2 1 1 2315.19 2436.47 19.02 o 2 1 1 12251.56 12702.55 138.68 o 3 1 1 5637.56 5011.60 46.02 o 4 1 1 21252.24 20858.09 180.31 o 5 1 1 194.86 249.91 11.64 o 6 1 1 3543.91 3067.83 45.32 o 7 1 1 7642.55 7678.13 67.74 o 8 1 1 1615.84 1792.35 35.50 o 9 1 1 2536.08 2518.42 60.13 o 10 1 1 2732.47 2595.65 58.73 o 11 1 1 919.98 867.12 81.86 o 12 1 1 216.10 417.65 268.34 o 13 1 1 2340.27 2403.51 53.05 o 14 1 1 648.52 705.42 82.72 o -14 2 1 382.86 358.39 34.50 o -13 2 1 145.40 136.15 59.56 o -12 2 1 2172.95 2357.65 52.91 o -11 2 1 3028.09 2901.30 48.05 o -10 2 1 23.67 10.77 12.61 o -9 2 1 827.83 847.26 28.26 o -8 2 1 4107.95 3977.11 43.68 o -7 2 1 3086.26 3031.79 39.04 o -6 2 1 3270.04 3036.00 35.02 o -5 2 1 23072.22 23840.92 220.98 o -4 2 1 621.29 648.78 19.09 o -3 2 1 303.37 448.42 17.74 o -2 2 1 1756.86 1524.11 30.19 o -1 2 1 15391.54 15315.10 144.47 o 0 2 1 2164.02 1968.71 25.50 o 1 2 1 42996.70 43463.18 542.85 o 2 2 1 112318.87 122795.22 2215.75 o 3 2 1 23611.47 23753.83 263.10 o 4 2 1 1236.53 1128.65 28.08 o 5 2 1 37636.25 39563.12 448.51 o 6 2 1 2796.15 2477.46 31.81 o 7 2 1 0.61 11.96 11.08 o 8 2 1 13589.57 13561.61 145.62 o 9 2 1 2020.30 2111.35 30.83 o 10 2 1 971.85 980.96 28.68 o 11 2 1 3263.05 3332.56 69.02 o 12 2 1 2081.46 2146.53 57.19 o 13 2 1 1024.36 1004.00 54.06 o 14 2 1 87.21 107.87 42.81 o -14 3 1 188.45 183.09 26.97 o -13 3 1 0.01 0.28 25.30 o -12 3 1 655.48 577.42 30.10 o -11 3 1 12.90 8.64 15.59 o -10 3 1 274.34 260.91 16.93 o -9 3 1 551.40 562.97 23.82 o -8 3 1 508.40 531.83 33.31 o -7 3 1 77.34 68.67 11.96 o -6 3 1 468.01 558.04 30.81 o -5 3 1 219.71 213.87 15.42 o -4 3 1 1039.45 1040.41 19.24 o -3 3 1 1702.00 1813.45 45.22 o -2 3 1 1085.31 1183.41 25.02 o -1 3 1 18195.04 18016.34 202.35 o 0 3 1 431.97 351.67 18.93 o 1 3 1 5571.30 5900.61 67.67 o 2 3 1 2997.47 3061.68 44.39 o 3 3 1 817.80 979.32 27.57 o 4 3 1 458.60 574.17 30.40 o 5 3 1 216.60 237.62 30.39 o 6 3 1 17.65 11.99 23.97 o 7 3 1 0.12 2.42 9.96 o 8 3 1 26.07 20.99 12.54 o 9 3 1 762.89 802.46 33.93 o 10 3 1 1322.97 1441.01 39.27 o 11 3 1 638.78 639.66 37.17 o 12 3 1 22.18 4.91 25.82 o 13 3 1 4.26 -19.03 24.22 o 14 3 1 4.43 20.49 30.52 o -14 4 1 448.79 510.89 30.76 o -13 4 1 300.31 364.08 51.13 o -12 4 1 2500.76 2784.56 102.74 o -11 4 1 1951.20 1970.25 39.94 o -10 4 1 102.46 95.92 17.12 o -9 4 1 1450.51 1413.68 51.13 o -8 4 1 5779.23 5658.51 87.59 o -7 4 1 16.33 30.32 16.13 o -6 4 1 3687.81 3590.06 47.88 o -5 4 1 10267.77 9958.18 103.33 o -4 4 1 4761.15 4605.11 52.85 o -3 4 1 2647.30 2702.69 41.90 o -2 4 1 11982.76 11577.99 127.45 o -1 4 1 3017.64 2639.25 51.39 o 0 4 1 5680.15 5802.13 71.40 o 1 4 1 6157.60 5830.00 71.95 o 2 4 1 14743.74 14265.42 167.43 o 3 4 1 2106.95 2360.40 42.16 o 4 4 1 26173.73 27495.47 334.55 o 5 4 1 8240.06 7824.34 105.14 o 6 4 1 8186.44 8779.74 101.72 o 7 4 1 707.01 766.30 32.40 o 8 4 1 3325.68 3346.53 104.88 o 9 4 1 5521.85 5542.67 64.88 o 10 4 1 1713.80 1682.14 36.12 o 11 4 1 1581.45 1662.96 39.55 o 12 4 1 1574.26 1659.38 61.20 o 13 4 1 258.24 303.59 29.29 o 14 4 1 342.92 296.35 42.59 o -14 5 1 860.46 844.21 47.33 o -13 5 1 1558.52 1535.46 49.19 o -12 5 1 48.61 36.94 22.55 o -11 5 1 1228.42 1244.36 43.99 o -10 5 1 3665.30 3759.22 58.58 o -9 5 1 464.56 649.00 40.51 o -8 5 1 1281.22 1279.02 46.18 o -7 5 1 3489.03 3507.97 58.10 o -6 5 1 2428.06 2256.57 36.96 o -5 5 1 1.28 17.69 12.90 o -4 5 1 10837.84 10640.22 114.63 o -3 5 1 10952.65 10811.61 129.92 o -2 5 1 264.77 343.86 20.22 o -1 5 1 2945.89 2473.51 38.52 o 0 5 1 16434.75 15536.87 181.03 o 1 5 1 1631.08 1607.49 38.24 o 2 5 1 4363.41 4372.65 59.27 o 3 5 1 14928.01 14573.05 179.69 o 4 5 1 302.14 193.04 19.65 o 5 5 1 54.70 22.30 14.87 o 6 5 1 6638.05 7041.52 93.82 o 7 5 1 7764.65 7969.85 108.84 o 8 5 1 3515.02 3390.07 62.27 o 9 5 1 5.07 5.34 16.02 o 10 5 1 2059.27 2148.42 50.46 o 11 5 1 425.26 483.07 29.41 o 12 5 1 129.16 147.14 22.05 o 13 5 1 1448.51 1462.15 57.71 o 14 5 1 1047.49 995.78 53.09 o -14 6 1 0.98 131.88 39.16 o -13 6 1 16.48 17.33 30.65 o -12 6 1 45.73 54.09 21.41 o -11 6 1 11.24 25.64 17.71 o -10 6 1 200.53 168.08 22.38 o -9 6 1 82.76 116.98 24.25 o -8 6 1 1524.15 1572.28 45.55 o -7 6 1 0.03 -2.23 19.48 o -6 6 1 533.08 569.49 29.62 o -5 6 1 0.98 -5.61 17.21 o -4 6 1 25.75 38.23 15.40 o -3 6 1 165.10 159.72 19.65 o -2 6 1 542.58 706.02 48.23 o -1 6 1 3910.69 4482.84 70.24 o 0 6 1 1157.79 1208.07 30.42 o 1 6 1 102.03 94.24 26.08 o 2 6 1 46.41 101.94 17.66 o 3 6 1 785.32 796.64 44.80 o 4 6 1 952.49 955.54 34.68 o 5 6 1 0.22 3.78 17.67 o 6 6 1 88.76 88.58 19.47 o 7 6 1 8.42 5.97 17.73 o 8 6 1 366.04 417.67 43.68 o 9 6 1 468.17 548.29 48.05 o 10 6 1 30.80 46.49 19.85 o 11 6 1 11.59 52.61 22.81 o 12 6 1 100.32 127.73 29.65 o 13 6 1 31.60 23.72 27.97 o -13 7 1 1139.08 1299.06 50.00 o -12 7 1 8.97 20.58 20.17 o -11 7 1 1131.63 1165.56 40.35 o -10 7 1 1682.50 1740.77 56.67 o -9 7 1 1491.83 1596.33 67.43 o -8 7 1 97.26 112.53 23.47 o -7 7 1 8696.41 8397.57 122.05 o -6 7 1 1851.73 1791.67 59.79 o -5 7 1 27.02 28.82 21.34 o -4 7 1 3045.30 2853.17 59.43 o -3 7 1 8569.57 8084.20 108.01 o -2 7 1 978.32 1022.40 34.58 o -1 7 1 9246.79 9333.29 121.69 o 0 7 1 15662.90 14852.47 181.88 o 1 7 1 5689.71 5743.71 77.41 o 2 7 1 209.71 385.36 24.25 o 3 7 1 4267.96 4067.73 67.33 o 4 7 1 2692.90 2843.07 60.81 o 5 7 1 21.47 38.23 24.31 o 6 7 1 1126.07 1164.88 59.67 o 7 7 1 2653.62 2658.95 64.38 o 8 7 1 765.61 764.23 43.75 o 9 7 1 1033.57 1082.93 55.36 o 10 7 1 1636.33 1734.63 74.43 o 11 7 1 1097.35 1064.91 81.18 o 12 7 1 59.75 67.05 27.36 o 13 7 1 1355.63 1255.57 55.59 o -13 8 1 78.68 80.30 30.56 o -12 8 1 1535.30 1573.87 106.88 o -11 8 1 1323.99 1292.52 44.88 o -10 8 1 313.45 434.48 57.12 o -9 8 1 1576.13 1576.86 76.77 o -8 8 1 3172.68 3093.67 59.54 o -7 8 1 15.26 9.72 23.67 o -6 8 1 868.22 885.07 38.00 o -5 8 1 7951.20 7846.81 126.87 o -4 8 1 2571.94 2536.24 53.07 o -3 8 1 1222.22 1177.58 37.50 o -2 8 1 11890.03 11391.15 148.30 o -1 8 1 9528.16 9257.60 125.70 o 0 8 1 307.20 281.09 27.74 o 1 8 1 5989.99 5793.23 91.63 o 2 8 1 11702.45 11605.58 160.69 o 3 8 1 2481.64 2406.85 56.46 o 4 8 1 974.69 903.95 39.92 o 5 8 1 1010.56 1033.48 49.95 o 6 8 1 381.52 388.90 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