#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/23/2232347.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_2232347_Fobs loop_ _publ_author_name 'Qiu, Yu-E' _publ_section_title ; Poly[(\m~3~-biphenyl-3,3'-dicarboxylato)(1,10-phenanthroline)cadmium] ; _journal_coeditor_code IM2322 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1557 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 127.411 _cell_angle_gamma 90.000 _cell_length_a 26.1950 _cell_length_b 9.7260 _cell_length_c 21.2250 _exptl_crystal_F_000 2128.00 _reflns_d_resolution_high 0.7692 _[local]_cod_data_source_file im2322Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 759.68 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 95303.93 93343.10 1444.19 o 4 0 0 112838.17 121042.96 1864.20 o 6 0 0 188311.09 190321.36 2910.36 o 8 0 0 42677.92 42173.23 762.20 o 10 0 0 4849.06 4248.21 175.85 o 12 0 0 18687.19 16941.77 431.30 o 14 0 0 16978.94 16871.67 461.59 o 16 0 0 8.79 115.25 65.94 o 18 0 0 1213.87 924.97 137.23 o 20 0 0 2536.66 2774.32 227.53 o 22 0 0 284.95 390.31 128.91 o 24 0 0 490.41 411.10 136.64 o 26 0 0 952.95 1499.90 157.73 o 1 1 0 67192.48 78639.68 1206.70 o 3 1 0 15180.61 14403.08 233.17 o 5 1 0 36782.76 36144.37 511.20 o 7 1 0 65015.59 63283.49 1997.87 o 9 1 0 38788.92 41475.58 981.71 o 11 1 0 2160.97 1974.71 91.15 o 13 1 0 26765.58 27028.97 525.75 o 15 1 0 5735.67 5668.51 272.98 o 17 1 0 916.83 852.48 113.47 o 19 1 0 5350.29 5332.20 202.46 o 21 1 0 3668.72 4046.70 193.22 o 23 1 0 170.23 111.72 58.60 o 25 1 0 995.99 1129.42 130.66 o 0 2 0 6554.29 7078.97 122.03 o 2 2 0 5456.30 5139.73 66.78 o 4 2 0 3120.76 2990.55 67.48 o 6 2 0 4216.90 4070.74 117.92 o 8 2 0 11934.24 12204.10 381.39 o 10 2 0 2174.35 2067.42 153.86 o 12 2 0 2264.87 2260.37 145.55 o 14 2 0 5535.43 5316.48 171.59 o 16 2 0 86.81 80.29 51.85 o 18 2 0 4190.39 4100.58 176.28 o 20 2 0 3314.53 3350.67 139.00 o 22 2 0 65.88 67.62 53.05 o 24 2 0 321.31 261.49 96.92 o 26 2 0 364.99 176.32 183.27 o 1 3 0 1392.40 1313.59 33.33 o 3 3 0 10.59 15.64 12.40 o 5 3 0 6670.44 7006.11 100.78 o 7 3 0 15785.25 15761.18 324.40 o 9 3 0 6560.36 6854.59 130.26 o 11 3 0 6757.82 6779.82 140.89 o 13 3 0 7935.11 7726.82 201.01 o 15 3 0 6.24 3.05 33.28 o 17 3 0 1640.33 1699.04 93.96 o 19 3 0 1003.85 1205.97 90.21 o 21 3 0 627.54 474.98 90.24 o 23 3 0 12.39 -62.49 62.49 o 25 3 0 103.99 172.01 90.94 o 0 4 0 28141.33 27321.85 390.66 o 2 4 0 46.96 111.16 15.72 o 4 4 0 955.62 920.62 33.06 o 6 4 0 2192.84 1970.94 54.03 o 8 4 0 1115.04 1172.22 50.25 o 10 4 0 49.62 44.58 26.22 o 12 4 0 910.37 962.24 77.26 o 14 4 0 5036.23 5171.70 139.57 o 16 4 0 71.28 17.55 51.59 o 18 4 0 2465.67 2511.69 147.88 o 20 4 0 225.21 443.24 187.73 o 22 4 0 48.80 -38.60 63.19 o 24 4 0 309.43 383.40 109.61 o 1 5 0 17468.07 19911.06 233.44 o 3 5 0 55.70 94.33 28.98 o 5 5 0 5074.87 5620.33 132.67 o 7 5 0 1009.98 1134.94 118.52 o 9 5 0 1350.48 1437.31 87.99 o 11 5 0 1737.49 1519.49 147.03 o 13 5 0 1.86 -5.53 45.70 o 15 5 0 18.54 -17.98 42.18 o 17 5 0 546.77 609.48 90.84 o 19 5 0 14.89 -19.26 61.34 o 21 5 0 27.36 -11.57 61.90 o 23 5 0 0.46 -6.96 73.68 o 0 6 0 11367.03 11471.24 246.35 o 2 6 0 228.73 204.50 33.91 o 4 6 0 224.39 312.88 37.72 o 6 6 0 528.06 447.16 61.82 o 8 6 0 45.01 33.61 38.71 o 10 6 0 691.91 739.38 97.73 o 12 6 0 3248.80 3003.52 120.20 o 14 6 0 203.18 77.96 57.16 o 16 6 0 24.88 24.61 53.35 o 18 6 0 236.89 186.89 88.52 o 20 6 0 111.77 45.16 70.20 o 22 6 0 1.24 -46.47 122.38 o 1 7 0 23332.20 23632.94 294.00 o 3 7 0 61.47 15.23 29.14 o 5 7 0 6245.38 5929.39 173.98 o 7 7 0 2729.54 2673.23 94.91 o 9 7 0 3766.51 3717.98 137.04 o 11 7 0 1718.07 1759.73 182.38 o 13 7 0 6028.17 5664.45 450.60 o 15 7 0 369.86 503.81 90.92 o 17 7 0 50.40 41.21 65.20 o 19 7 0 736.01 511.90 104.78 o 21 7 0 404.25 476.82 106.89 o 0 8 0 20325.06 19873.21 391.46 o 2 8 0 4967.82 5030.58 144.06 o 4 8 0 1606.83 1572.48 79.47 o 6 8 0 10684.81 10215.80 220.30 o 8 8 0 11579.07 11194.94 246.30 o 10 8 0 134.91 131.77 57.80 o 12 8 0 1509.60 1587.26 131.06 o 14 8 0 2425.48 2129.42 152.70 o 16 8 0 49.44 10.08 64.27 o 18 8 0 1010.61 1153.90 133.99 o 20 8 0 1399.24 1269.53 211.49 o 1 9 0 12421.55 12181.43 298.74 o 3 9 0 179.39 150.20 76.06 o 5 9 0 5408.19 5589.75 325.58 o 7 9 0 5849.53 5755.90 292.49 o 9 9 0 1360.38 1164.97 160.05 o 11 9 0 374.89 579.30 100.06 o 13 9 0 3258.00 3014.77 187.43 o 15 9 0 541.20 466.20 128.02 o 17 9 0 5.30 21.28 70.23 o 0 10 0 12521.41 13320.90 495.46 o 2 10 0 4871.81 4663.24 279.21 o 4 10 0 871.96 902.25 90.49 o 6 10 0 7322.23 7098.15 239.90 o 8 10 0 2512.29 2526.93 191.35 o 10 10 0 6.31 -25.41 53.57 o 12 10 0 1780.89 1806.56 286.94 o 14 10 0 2405.42 2301.31 175.79 o 16 10 0 61.28 -40.99 94.46 o 1 11 0 6661.14 6971.15 446.15 o 3 11 0 58.21 19.86 65.20 o 5 11 0 4157.74 4087.34 358.23 o 7 11 0 4970.61 5218.35 234.97 o 9 11 0 463.55 278.92 87.37 o 11 11 0 1505.52 1680.08 238.52 o 13 11 0 3839.49 4471.59 330.30 o 0 12 0 3368.64 3612.56 291.69 o 2 12 0 1010.62 975.34 137.57 o 4 12 0 169.50 52.35 82.28 o 6 12 0 2112.91 2383.52 187.57 o 8 12 0 1065.04 1090.57 143.02 o -27 1 1 184.25 89.32 71.55 o -25 1 1 22.80 -66.16 75.94 o -23 1 1 353.73 274.72 80.83 o -21 1 1 1312.80 1256.21 123.05 o -19 1 1 2059.14 1806.42 124.07 o -17 1 1 1146.90 1120.24 123.86 o -15 1 1 175.29 250.87 57.05 o -13 1 1 2258.31 1742.33 93.23 o -11 1 1 1384.14 1352.03 75.82 o -9 1 1 788.68 565.65 50.61 o -7 1 1 57799.52 61251.31 902.99 o -5 1 1 207520.27 211582.66 2308.87 o -3 1 1 32426.84 36157.31 686.75 o -1 1 1 130.15 238.85 13.90 o 1 1 1 17671.39 18520.48 187.76 o 3 1 1 315.81 800.17 320.37 o 5 1 1 16719.21 16452.69 239.31 o 7 1 1 8951.63 9707.47 181.22 o 9 1 1 16.64 61.19 29.37 o 11 1 1 37.37 52.76 36.19 o 13 1 1 2215.29 2127.99 107.74 o 15 1 1 195.58 136.27 51.01 o 17 1 1 3714.91 3717.73 169.61 o 19 1 1 1874.67 1889.80 109.25 o 21 1 1 17.37 -29.24 45.72 o 23 1 1 36.87 -3.38 43.12 o 25 1 1 124.66 176.53 62.94 o -26 2 1 179.06 253.30 98.85 o -24 2 1 14.51 -32.20 51.17 o -22 2 1 687.88 794.57 201.98 o -20 2 1 3450.99 3142.28 183.27 o -18 2 1 899.57 889.61 94.72 o -16 2 1 5369.52 5299.52 181.62 o -14 2 1 12801.77 12570.09 464.27 o -12 2 1 2203.57 2035.78 100.39 o -10 2 1 385.29 163.51 74.26 o -8 2 1 89447.39 88503.28 1034.84 o -6 2 1 30822.14 32257.06 354.14 o -4 2 1 4094.61 4245.41 178.82 o -2 2 1 117662.80 127227.57 900.11 o 0 2 1 81914.20 86311.38 620.28 o 2 2 1 822.64 742.95 28.21 o 4 2 1 7581.54 7219.09 109.46 o 6 2 1 10483.26 10736.05 154.67 o 8 2 1 3620.49 3846.08 156.14 o 10 2 1 4649.48 4763.81 113.29 o 12 2 1 1956.19 1720.08 76.03 o 14 2 1 754.00 801.57 62.81 o 16 2 1 914.14 765.86 119.75 o 18 2 1 3073.04 3071.06 128.18 o 20 2 1 310.60 348.41 67.64 o 22 2 1 23.02 1.64 52.04 o 24 2 1 712.44 647.13 92.81 o -27 3 1 574.35 592.17 122.36 o -25 3 1 24.79 121.77 79.80 o -23 3 1 884.35 642.78 109.21 o -21 3 1 1069.92 1089.54 118.67 o -19 3 1 75.35 76.78 45.52 o -17 3 1 1496.09 1429.01 111.26 o -15 3 1 7041.19 6833.00 206.67 o -13 3 1 2663.03 2968.49 128.32 o -11 3 1 3785.75 3318.09 123.90 o -9 3 1 10535.03 9717.68 212.98 o -7 3 1 31412.59 30052.22 295.53 o -5 3 1 257.77 298.57 20.15 o -3 3 1 44793.78 46487.85 572.59 o -1 3 1 45628.40 45155.19 351.80 o 1 3 1 14720.37 14865.23 141.98 o 3 3 1 3682.09 3637.69 66.02 o 5 3 1 20792.23 20130.89 382.09 o 7 3 1 9374.48 9536.56 152.48 o 9 3 1 89.95 130.84 29.21 o 11 3 1 10341.10 9640.45 176.51 o 13 3 1 7045.76 6688.32 154.51 o 15 3 1 11.60 16.11 34.29 o 17 3 1 4620.27 4463.57 220.75 o 19 3 1 1849.45 1628.07 102.80 o 21 3 1 57.49 88.23 128.32 o 23 3 1 228.13 245.12 86.10 o 25 3 1 288.60 305.27 101.85 o -26 4 1 259.55 250.64 219.21 o -24 4 1 2.63 -39.46 65.90 o -22 4 1 113.42 193.96 80.23 o -20 4 1 2019.79 1645.88 132.77 o -18 4 1 643.97 769.13 187.13 o -16 4 1 5635.78 5141.87 549.81 o -14 4 1 5653.85 5818.54 228.05 o -12 4 1 9.82 22.81 31.28 o -10 4 1 15292.80 16023.79 515.95 o -8 4 1 33958.95 33451.65 334.50 o -6 4 1 1335.75 961.66 33.22 o -4 4 1 21616.56 21621.28 236.00 o -2 4 1 76152.06 76926.68 682.38 o 0 4 1 53028.41 54483.99 428.69 o 2 4 1 2473.69 2499.09 78.02 o 4 4 1 33861.93 35034.86 334.16 o 6 4 1 27588.86 27595.65 286.88 o 8 4 1 6511.80 6653.28 130.94 o 10 4 1 7467.03 7557.88 173.89 o 12 4 1 16124.67 15508.46 247.85 o 14 4 1 1184.22 1216.31 75.97 o 16 4 1 912.02 762.09 90.49 o 18 4 1 4018.24 4071.40 189.47 o 20 4 1 628.47 755.29 107.97 o 22 4 1 28.58 0.41 66.69 o 24 4 1 671.01 862.59 195.45 o -25 5 1 383.06 485.03 165.75 o -23 5 1 184.23 316.57 94.09 o -21 5 1 4355.44 4155.94 205.21 o -19 5 1 3561.83 3990.06 687.94 o -17 5 1 2774.95 2612.65 145.69 o -15 5 1 8822.61 8114.15 481.20 o -13 5 1 2960.85 3356.23 149.04 o -11 5 1 3076.86 3373.82 140.69 o -9 5 1 28922.15 29316.58 423.08 o -7 5 1 35687.88 35941.83 439.96 o -5 5 1 1823.35 1789.66 83.35 o -3 5 1 78600.04 80512.50 899.33 o -1 5 1 38672.31 38480.47 442.88 o 1 5 1 3919.64 3864.04 70.23 o 3 5 1 13240.54 12637.56 144.16 o 5 5 1 38635.00 37364.70 365.90 o 7 5 1 10819.12 11025.36 254.85 o 9 5 1 1044.04 1176.68 90.31 o 11 5 1 21058.69 19938.12 381.39 o 13 5 1 14079.65 14119.77 321.44 o 15 5 1 672.83 639.24 85.03 o 17 5 1 6907.40 7111.00 242.93 o 19 5 1 2410.10 2580.90 163.20 o 21 5 1 0.93 20.47 66.99 o 23 5 1 216.45 121.78 121.19 o -24 6 1 0.53 -69.51 75.78 o -22 6 1 950.12 1044.77 132.29 o -20 6 1 2491.15 2683.78 173.35 o -18 6 1 971.86 992.48 200.50 o -16 6 1 2122.65 2276.93 145.42 o -14 6 1 4827.66 4582.34 227.53 o -12 6 1 2182.41 2347.67 218.92 o -10 6 1 2091.04 2227.40 105.08 o -8 6 1 29836.18 30025.97 409.88 o -6 6 1 30659.58 31795.97 642.85 o -4 6 1 1289.08 1198.72 58.64 o -2 6 1 53951.58 54168.52 519.37 o 0 6 1 41971.59 42118.91 502.65 o 2 6 1 1461.13 1523.01 84.89 o 4 6 1 33262.22 33136.01 363.90 o 6 6 1 32521.70 31800.47 418.41 o 8 6 1 2.13 53.00 51.09 o 10 6 1 9887.32 9927.88 259.88 o 12 6 1 2258.43 2214.70 227.53 o 14 6 1 817.76 811.08 146.74 o 16 6 1 3124.03 3073.47 166.11 o 18 6 1 4711.18 4666.13 383.77 o 20 6 1 707.63 681.85 176.44 o 22 6 1 91.37 75.45 113.47 o -23 7 1 54.03 -23.20 83.21 o -21 7 1 1211.42 1611.15 404.86 o -19 7 1 396.48 504.67 102.47 o -17 7 1 250.15 161.31 70.86 o -15 7 1 3119.38 3511.55 176.53 o -13 7 1 7430.81 7497.97 284.86 o -11 7 1 980.01 1087.45 87.40 o -9 7 1 3627.41 3383.79 106.19 o -7 7 1 14855.64 15026.26 226.78 o -5 7 1 4677.30 4679.08 118.50 o -3 7 1 9819.31 9762.56 171.27 o -1 7 1 24319.96 23879.16 295.79 o 1 7 1 5348.83 5324.51 124.26 o 3 7 1 2616.76 2614.53 101.52 o 5 7 1 8356.53 8282.66 211.05 o 7 7 1 147.34 152.54 40.48 o 9 7 1 294.64 270.68 67.43 o 11 7 1 10772.10 11264.67 382.88 o 13 7 1 1977.87 1965.73 190.40 o 15 7 1 0.32 42.92 57.77 o 17 7 1 1733.03 2394.82 304.46 o 19 7 1 1245.68 1466.17 206.14 o 21 7 1 0.18 134.85 115.84 o -20 8 1 521.29 647.78 133.07 o -18 8 1 26.82 72.38 71.36 o -16 8 1 1153.54 1260.72 160.99 o -14 8 1 1873.25 2020.97 147.02 o -12 8 1 212.45 103.37 79.11 o -10 8 1 4751.38 4429.53 156.64 o -8 8 1 2147.27 2320.61 115.95 o -6 8 1 393.19 517.73 69.05 o -4 8 1 747.65 712.26 80.17 o -2 8 1 7072.52 6980.08 168.33 o 0 8 1 3329.48 3471.89 141.40 o 2 8 1 24.30 79.23 37.46 o 4 8 1 1356.04 1554.67 79.46 o 6 8 1 1177.77 1029.25 70.71 o 8 8 1 1497.65 1470.02 84.29 o 10 8 1 675.93 900.48 102.88 o 12 8 1 2029.20 1835.32 137.47 o 14 8 1 282.69 493.90 96.83 o 16 8 1 223.15 334.30 87.33 o 18 8 1 956.11 911.90 183.57 o -19 9 1 71.52 184.05 91.39 o -17 9 1 6.57 13.28 71.80 o -15 9 1 275.67 367.07 72.53 o -13 9 1 654.51 657.67 111.69 o -11 9 1 62.60 1.70 49.55 o -9 9 1 1527.57 1552.08 109.02 o -7 9 1 3788.18 3741.42 147.16 o -5 9 1 720.19 758.52 81.02 o -3 9 1 1583.35 1621.47 101.45 o -1 9 1 2521.42 2300.43 144.41 o 1 9 1 50.53 39.61 40.16 o 3 9 1 2847.61 2869.44 108.75 o 5 9 1 360.82 461.96 104.23 o 7 9 1 395.31 415.02 68.92 o 9 9 1 26.78 43.41 57.28 o 11 9 1 814.43 1070.12 119.03 o 13 9 1 327.42 398.31 93.92 o 15 9 1 182.94 206.55 128.91 o 17 9 1 123.22 79.61 124.76 o -16 10 1 42.02 91.82 126.24 o -14 10 1 42.96 39.59 114.36 o -12 10 1 88.75 271.45 83.09 o -10 10 1 1.95 -5.45 57.67 o -8 10 1 0.74 18.11 53.80 o -6 10 1 48.20 57.46 55.04 o -4 10 1 116.05 64.11 52.72 o -2 10 1 50.38 -19.08 48.71 o 0 10 1 453.48 333.21 85.57 o 2 10 1 265.91 220.41 106.34 o 4 10 1 416.74 391.30 88.30 o 6 10 1 272.06 460.11 138.83 o 8 10 1 20.91 101.45 61.00 o 10 10 1 127.32 97.87 69.49 o 12 10 1 27.68 178.28 81.64 o 14 10 1 67.65 148.52 114.66 o -13 11 1 12.91 8.60 75.15 o -11 11 1 167.13 198.25 75.26 o -9 11 1 422.16 164.51 70.46 o -7 11 1 467.95 284.07 90.34 o -5 11 1 20.82 44.02 65.76 o -3 11 1 507.54 550.22 99.95 o -1 11 1 1139.16 1271.96 135.47 o 1 11 1 348.76 326.88 88.91 o 3 11 1 0.30 140.50 73.08 o 5 11 1 265.73 553.37 142.28 o 7 11 1 811.91 967.47 391.20 o 9 11 1 79.96 43.28 71.59 o 11 11 1 167.70 -15.05 83.17 o -8 12 1 2440.09 2555.08 191.89 o -6 12 1 1216.68 1432.20 305.65 o -4 12 1 179.11 142.88 86.76 o -2 12 1 2288.58 2671.55 270.30 o 0 12 1 1971.58 1559.67 158.15 o 2 12 1 9.95 1.00 113.17 o 4 12 1 1230.04 1788.50 167.19 o 6 12 1 1835.30 2023.27 176.70 o -28 0 2 734.83 951.70 200.80 o -26 0 2 265.98 365.35 137.82 o -24 0 2 598.62 736.65 155.65 o -22 0 2 4158.81 4375.94 279.21 o -20 0 2 28.96 -53.47 63.57 o -18 0 2 5.70 5.94 69.51 o -16 0 2 18254.39 17924.96 495.46 o -14 0 2 9132.61 8949.71 306.54 o -12 0 2 1941.63 1492.91 113.47 o -10 0 2 54412.11 58507.86 1031.31 o -8 0 2 78324.84 82747.23 1352.70 o -6 0 2 9825.60 11984.83 265.55 o -4 0 2 111433.59 112754.80 1803.60 o -2 0 2 213796.31 223330.56 4775.14 o 0 0 2 1434.74 1157.85 66.54 o 2 0 2 20996.68 21344.71 271.39 o 4 0 2 16078.24 17474.06 341.00 o 6 0 2 7535.33 7793.05 213.87 o 8 0 2 1536.99 1308.15 95.05 o 10 0 2 62345.00 60537.21 1085.97 o 12 0 2 14663.33 14718.15 406.35 o 14 0 2 4930.61 3930.98 208.52 o 16 0 2 9315.73 9471.30 361.20 o 18 0 2 489.17 692.48 92.82 o 20 0 2 299.78 353.89 83.22 o 22 0 2 1519.20 1831.65 150.18 o 24 0 2 616.93 827.05 124.71 o -27 1 2 416.35 529.81 115.19 o -25 1 2 7.12 -58.50 67.86 o -23 1 2 2149.97 2251.43 176.44 o -21 1 2 2743.08 2789.65 169.01 o -19 1 2 1043.15 986.39 99.97 o -17 1 2 4712.36 5104.26 178.66 o -15 1 2 12534.56 12307.18 271.49 o -13 1 2 3608.34 3133.90 119.92 o -11 1 2 20060.63 20311.07 330.53 o -9 1 2 74139.06 74036.44 1138.84 o -7 1 2 101578.06 103259.23 1004.64 o -5 1 2 4882.59 5639.31 93.46 o -3 1 2 148173.98 157679.95 1159.23 o -1 1 2 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