#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214430.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_2214430_Fobs loop_ _publ_author_name 'Liu, Xiu-Cun' 'Shi, Jie' 'Niu, Yun-Yin' 'Xu, Na' 'Ng, Seik Weng' _publ_section_title ; 1,1'-(Propane-1,3-diyl)dipyridinium dibromidodichloridocadmate(II) ; _journal_coeditor_code WN2142 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1781 _journal_volume 63 _journal_year 2007 _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 95.023 _cell_angle_gamma 90.000 _cell_length_a 8.1159 _cell_length_b 15.0580 _cell_length_c 15.1025 _exptl_crystal_F_000 1058.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file wn2142Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c Found 25.43, 3.55, 4.49. Calc. 24.69, 2.55, 4.43' _shelx_refln_list_code 4 _shelx_f_calc_maximum 275.69 _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 1 0 0 88.14 84.15 5.29 o 2 0 0 88.85 96.29 13.69 o 3 0 0 148.06 172.32 16.07 o 4 0 0 14568.36 14103.73 249.46 o 5 0 0 3730.98 3600.29 115.98 o 6 0 0 1341.30 1364.01 74.53 o 7 0 0 1517.37 1383.01 83.96 o 8 0 0 1270.40 1179.92 105.16 o 9 0 0 336.83 271.07 89.57 o 1 1 0 32251.85 37591.10 463.15 o 2 1 0 2311.30 2410.01 37.52 o 3 1 0 3020.69 3116.09 53.80 o 4 1 0 1536.55 1470.60 37.06 o 5 1 0 8016.60 7917.94 125.37 o 6 1 0 302.22 317.30 31.50 o 7 1 0 542.78 588.73 44.27 o 8 1 0 308.33 274.90 44.89 o 9 1 0 1198.80 1263.71 109.28 o 0 2 0 45038.63 49516.92 1113.97 o 1 2 0 1512.44 1918.54 49.45 o 2 2 0 240.32 296.04 13.37 o 3 2 0 56.50 57.31 13.77 o 4 2 0 30030.58 31031.18 445.76 o 5 2 0 54.45 52.91 15.82 o 6 2 0 38.75 38.95 27.74 o 7 2 0 593.96 603.70 51.53 o 8 2 0 1224.22 1273.25 74.87 o 9 2 0 70.58 77.26 39.92 o 1 3 0 3555.51 3475.33 53.99 o 2 3 0 1490.24 1641.52 40.07 o 3 3 0 13282.95 13594.14 207.11 o 4 3 0 7030.36 7211.33 160.48 o 5 3 0 6003.26 6204.11 150.10 o 6 3 0 2.77 -4.40 21.39 o 7 3 0 34.10 6.80 27.52 o 8 3 0 26.54 4.20 31.33 o 9 3 0 534.74 627.06 64.95 o 0 4 0 2558.36 2921.35 92.76 o 1 4 0 6637.72 7293.19 95.96 o 2 4 0 190.52 194.24 16.86 o 3 4 0 6681.84 6564.01 100.27 o 4 4 0 16234.75 15930.21 246.01 o 5 4 0 322.73 355.06 69.15 o 6 4 0 12.28 12.79 22.79 o 7 4 0 76.79 83.06 31.22 o 8 4 0 528.64 494.90 55.02 o 9 4 0 80.47 70.19 40.04 o 1 5 0 27.18 40.03 9.15 o 2 5 0 10414.21 10469.36 147.79 o 3 5 0 260.07 289.47 23.39 o 4 5 0 1301.40 1321.03 37.66 o 5 5 0 213.86 201.62 30.53 o 6 5 0 1275.85 1188.61 77.88 o 7 5 0 804.58 931.51 286.23 o 8 5 0 281.40 339.09 72.87 o 9 5 0 63.26 68.17 47.59 o 0 6 0 1326.82 1309.15 54.44 o 1 6 0 730.03 730.08 24.33 o 2 6 0 7319.92 7367.30 103.12 o 3 6 0 10278.57 9924.12 170.01 o 4 6 0 42.58 39.41 13.61 o 5 6 0 3321.00 3188.49 84.76 o 6 6 0 363.84 392.16 44.21 o 7 6 0 268.29 300.86 42.99 o 8 6 0 14.31 4.87 39.90 o 9 6 0 9.98 49.89 49.58 o 1 7 0 1193.08 1043.93 30.73 o 2 7 0 0.43 -12.91 9.53 o 3 7 0 309.54 279.20 18.59 o 4 7 0 1063.54 1049.76 47.26 o 5 7 0 1238.01 1304.11 70.60 o 6 7 0 460.15 415.05 44.89 o 7 7 0 2.41 -5.50 38.91 o 8 7 0 78.23 108.68 49.08 o 0 8 0 4471.92 3991.54 97.79 o 1 8 0 11157.92 10905.76 149.27 o 2 8 0 4150.28 4276.55 72.80 o 3 8 0 1505.42 1409.41 45.10 o 4 8 0 521.49 509.28 37.22 o 5 8 0 3.21 -3.37 38.44 o 6 8 0 1676.78 1477.04 120.62 o 7 8 0 238.93 230.28 72.51 o 8 8 0 194.63 202.75 59.02 o 1 9 0 5714.63 5684.52 92.32 o 2 9 0 4779.72 4888.17 82.94 o 3 9 0 214.08 219.80 32.23 o 4 9 0 45.45 31.36 22.63 o 5 9 0 3930.94 4037.21 126.83 o 6 9 0 69.74 36.37 39.93 o 7 9 0 791.53 760.23 84.17 o 8 9 0 0.81 -42.41 67.43 o 0 10 0 520.96 542.94 40.94 o 1 10 0 809.04 849.30 34.30 o 2 10 0 4070.54 3788.49 81.91 o 3 10 0 48.91 35.93 19.69 o 4 10 0 3304.97 3155.13 90.72 o 5 10 0 302.57 237.36 44.54 o 6 10 0 1695.52 1671.35 107.36 o 7 10 0 91.78 92.02 49.92 o 1 11 0 363.59 355.34 27.08 o 2 11 0 39.79 36.63 19.71 o 3 11 0 4919.97 4839.08 116.76 o 4 11 0 1096.26 988.82 56.50 o 5 11 0 2037.87 1964.46 98.70 o 6 11 0 7.63 18.80 42.41 o 7 11 0 332.86 352.12 67.70 o 0 12 0 23.25 -11.14 22.33 o 1 12 0 1075.32 1065.63 41.45 o 2 12 0 3785.82 3690.89 99.44 o 3 12 0 117.87 73.52 27.79 o 4 12 0 1252.40 1249.21 67.92 o 5 12 0 453.09 438.69 53.81 o 6 12 0 431.91 473.08 58.74 o 7 12 0 67.41 62.00 50.19 o 1 13 0 1991.88 1701.96 65.07 o 2 13 0 38.01 41.36 27.04 o 3 13 0 478.07 473.09 46.83 o 4 13 0 146.23 204.07 37.81 o 5 13 0 72.43 84.81 37.67 o 6 13 0 56.67 51.78 56.97 o 0 14 0 1116.72 968.94 170.40 o 1 14 0 119.09 108.28 29.31 o 2 14 0 902.07 989.57 59.22 o 3 14 0 31.33 7.21 29.53 o 4 14 0 36.59 50.68 47.07 o 5 14 0 43.60 47.79 48.10 o 1 15 0 938.58 852.79 67.16 o 2 15 0 2.68 -45.12 35.00 o 3 15 0 0.56 -2.42 27.83 o 4 15 0 3.18 64.66 40.46 o 5 15 0 70.67 16.19 50.65 o 0 16 0 10.26 28.32 61.93 o 1 16 0 43.97 9.05 34.60 o 2 16 0 21.03 27.12 36.44 o 3 16 0 0.14 -21.29 36.25 o 4 16 0 4.63 -26.58 48.43 o 1 17 0 9.94 -33.24 43.77 o 2 17 0 96.99 81.27 54.17 o 3 17 0 0.06 3.87 70.08 o -9 1 1 20.65 -5.95 35.73 o -8 1 1 451.40 493.20 45.77 o -7 1 1 617.36 648.14 44.05 o -6 1 1 962.41 966.92 38.85 o -5 1 1 399.68 437.38 22.63 o -4 1 1 1.60 4.82 6.31 o -3 1 1 184.99 173.02 13.95 o -2 1 1 1288.03 1282.08 26.22 o 0 1 1 276.97 342.21 7.56 o 1 1 1 6860.53 7398.02 100.18 o 2 1 1 2527.16 2582.95 47.00 o 3 1 1 11.17 33.99 9.45 o 4 1 1 586.72 581.24 27.05 o 5 1 1 562.26 468.87 46.00 o 6 1 1 262.97 265.77 30.81 o 7 1 1 1297.34 1252.57 91.02 o 8 1 1 85.20 66.30 36.28 o 9 1 1 37.12 68.04 40.66 o -9 2 1 172.33 181.43 42.56 o -8 2 1 744.31 643.61 58.47 o -7 2 1 40.49 24.21 26.42 o -6 2 1 694.45 689.99 37.40 o -5 2 1 4027.07 3780.43 73.60 o -4 2 1 2174.10 2244.54 65.20 o -3 2 1 226.98 245.87 14.77 o -2 2 1 72867.59 80391.93 1098.77 o -1 2 1 524.45 505.11 21.21 o 0 2 1 7404.27 7973.98 106.05 o 1 2 1 3123.68 3000.98 54.13 o 2 2 1 588.09 540.48 15.77 o 3 2 1 207.36 211.46 13.30 o 4 2 1 747.86 746.20 32.88 o 5 2 1 247.01 269.63 26.70 o 6 2 1 3555.31 3503.17 104.74 o 7 2 1 3002.58 2898.34 99.33 o 8 2 1 361.47 428.31 52.42 o 9 2 1 5.28 -42.87 34.56 o -9 3 1 34.25 61.37 36.72 o -8 3 1 248.61 312.48 44.90 o -7 3 1 565.86 572.58 50.39 o -6 3 1 1075.33 1012.24 54.37 o -5 3 1 585.83 606.24 80.67 o -4 3 1 1396.70 1466.61 41.04 o -3 3 1 26978.85 28823.91 410.10 o -2 3 1 22999.13 25250.89 417.98 o -1 3 1 39920.99 43129.27 537.39 o 0 3 1 1127.66 1260.92 57.55 o 1 3 1 29280.60 31368.36 444.46 o 2 3 1 493.59 541.52 23.73 o 3 3 1 9067.56 9241.53 132.01 o 4 3 1 3595.51 3648.61 67.11 o 5 3 1 556.11 586.67 37.47 o 6 3 1 812.54 896.46 53.67 o 7 3 1 2088.68 2082.33 84.63 o 8 3 1 175.99 218.74 42.02 o 9 3 1 202.32 206.88 81.42 o -9 4 1 5.04 -42.40 50.16 o -8 4 1 54.93 37.99 31.57 o -7 4 1 94.50 52.19 20.71 o -6 4 1 3017.82 2718.43 304.38 o -5 4 1 25.96 54.32 15.06 o -4 4 1 6637.54 6786.83 117.89 o -3 4 1 3262.94 3520.04 68.91 o -2 4 1 42620.90 44838.21 632.93 o -1 4 1 2592.75 2449.52 43.53 o 0 4 1 25.71 31.02 11.08 o 1 4 1 30880.78 34390.58 398.73 o 2 4 1 48816.46 50769.64 717.43 o 3 4 1 2449.96 2211.83 50.45 o 4 4 1 295.56 307.35 27.94 o 5 4 1 1766.85 1633.82 62.96 o 6 4 1 1190.35 1140.71 61.15 o 7 4 1 213.16 242.23 38.86 o 8 4 1 1055.89 1078.77 72.14 o 9 4 1 64.66 117.35 41.39 o -9 5 1 100.10 95.75 52.10 o -8 5 1 7.18 -19.32 37.63 o -7 5 1 2026.43 2021.80 87.51 o -6 5 1 27.16 8.66 24.39 o -5 5 1 3511.23 3439.64 77.25 o -4 5 1 3.67 16.46 19.49 o -3 5 1 18139.75 18642.64 285.41 o -2 5 1 10822.78 11291.60 157.97 o -1 5 1 7817.91 7501.39 126.61 o 0 5 1 1442.52 1628.30 40.24 o 1 5 1 6789.98 6982.97 95.72 o 2 5 1 3959.82 3873.44 78.69 o 3 5 1 37238.91 39393.31 572.11 o 4 5 1 947.54 902.82 49.92 o 5 5 1 131.65 153.29 25.92 o 6 5 1 124.53 123.21 41.64 o 7 5 1 1898.81 1792.71 79.65 o 8 5 1 0.34 -24.58 33.54 o 9 5 1 218.28 183.00 46.66 o -9 6 1 0.94 39.07 48.73 o -8 6 1 339.86 453.13 172.25 o -7 6 1 593.34 666.03 138.52 o -6 6 1 5880.08 5806.30 145.97 o -5 6 1 388.64 328.30 34.94 o -4 6 1 713.00 726.69 33.44 o -3 6 1 91.03 98.24 13.45 o -2 6 1 15659.89 15612.15 195.79 o -1 6 1 135.50 114.40 13.83 o 0 6 1 1909.98 1846.49 55.03 o 1 6 1 4344.35 4305.14 67.55 o 2 6 1 20016.59 20341.21 309.07 o 3 6 1 3637.04 3838.08 85.53 o 4 6 1 4975.27 5085.43 109.01 o 5 6 1 1.93 15.29 23.82 o 6 6 1 3858.53 3528.75 113.51 o 7 6 1 213.91 176.22 49.38 o 8 6 1 358.88 339.14 50.32 o -8 7 1 14.14 68.51 46.56 o -7 7 1 2905.34 2754.18 129.26 o -6 7 1 279.38 333.51 54.65 o -5 7 1 3077.40 2902.54 144.87 o -4 7 1 817.07 854.48 36.65 o -3 7 1 486.58 498.86 25.11 o -2 7 1 178.25 174.63 16.85 o 0 7 1 7725.83 7935.75 269.98 o 1 7 1 1407.04 1328.99 34.10 o 2 7 1 19368.53 20229.66 251.31 o 3 7 1 5835.42 5732.52 115.39 o 4 7 1 2156.58 1954.33 63.89 o 5 7 1 4860.31 4676.19 111.11 o 6 7 1 395.23 427.93 41.33 o 7 7 1 1098.60 1347.61 97.79 o 8 7 1 76.79 58.94 48.74 o -8 8 1 182.73 267.75 63.18 o -7 8 1 91.65 70.65 47.05 o -6 8 1 5205.97 5157.19 178.82 o -5 8 1 462.34 522.97 61.33 o -4 8 1 254.67 306.69 34.35 o -3 8 1 63.65 81.58 19.54 o -2 8 1 2828.66 2725.07 59.78 o -1 8 1 2974.82 2855.60 61.08 o 0 8 1 1807.11 1694.82 44.94 o 1 8 1 15322.50 15298.70 198.83 o 2 8 1 3878.85 3868.72 67.89 o 3 8 1 3.29 -12.85 15.57 o 4 8 1 4668.84 4575.41 106.84 o 5 8 1 78.00 69.62 25.21 o 6 8 1 1450.62 1387.47 66.53 o 7 8 1 142.02 88.07 63.78 o 8 8 1 8.76 33.09 44.76 o -8 9 1 73.65 85.30 50.79 o -7 9 1 28.04 9.06 61.84 o -6 9 1 470.45 647.12 75.24 o -5 9 1 2158.83 2114.53 303.54 o -4 9 1 0.06 8.55 27.93 o -3 9 1 35.38 55.18 16.89 o -2 9 1 36.54 42.97 12.49 o -1 9 1 616.71 553.08 37.55 o 0 9 1 88.39 40.88 16.54 o 1 9 1 117.96 129.66 17.40 o 2 9 1 2134.38 2079.97 48.01 o 3 9 1 5649.38 5395.30 103.57 o 4 9 1 275.50 333.78 41.83 o 5 9 1 414.03 444.76 45.61 o 6 9 1 1044.67 996.68 73.27 o 7 9 1 226.99 178.25 55.01 o 8 9 1 140.33 216.19 58.06 o -8 10 1 80.52 99.57 53.12 o -7 10 1 3.92 49.25 48.72 o -6 10 1 306.37 362.71 62.10 o -5 10 1 1819.64 1825.05 105.05 o -4 10 1 684.79 513.66 112.49 o -3 10 1 5711.30 5541.98 145.42 o -2 10 1 495.73 498.25 31.78 o -1 10 1 1651.43 1601.65 52.16 o 0 10 1 30.00 32.50 12.48 o 1 10 1 929.53 868.65 34.57 o 2 10 1 1233.55 1197.07 45.60 o 3 10 1 63.93 55.42 20.22 o 4 10 1 124.01 102.06 24.42 o 5 10 1 1142.37 1190.56 75.96 o 6 10 1 246.79 212.97 47.00 o 7 10 1 65.10 9.35 42.95 o -7 11 1 188.35 150.95 58.33 o -6 11 1 143.53 192.35 53.98 o -5 11 1 126.05 74.66 62.73 o -4 11 1 8.06 4.62 24.38 o -3 11 1 161.42 76.90 47.16 o -2 11 1 176.86 96.57 45.27 o -1 11 1 683.78 671.16 32.81 o 0 11 1 1781.79 1638.61 54.13 o 1 11 1 99.56 80.87 18.97 o 2 11 1 17.06 4.46 19.14 o 3 11 1 84.56 93.50 24.00 o 4 11 1 53.89 21.33 26.24 o 5 11 1 338.96 386.02 43.90 o 6 11 1 672.85 704.59 85.33 o 7 11 1 28.83 59.68 49.67 o -7 12 1 16.19 47.61 48.25 o -6 12 1 55.96 86.22 48.59 o -5 12 1 192.77 137.09 38.09 o -4 12 1 722.97 779.90 146.29 o -3 12 1 878.72 823.90 64.30 o -2 12 1 450.15 410.90 75.97 o -1 12 1 1060.05 1088.74 47.23 o 0 12 1 12.98 -9.96 16.25 o 1 12 1 922.08 890.43 43.93 o 2 12 1 583.53 624.66 40.56 o 3 12 1 760.99 758.86 52.55 o 4 12 1 533.23 606.26 50.22 o 5 12 1 73.56 69.28 44.22 o 6 12 1 23.69 6.40 34.23 o 7 12 1 16.86 16.59 47.63 o -6 13 1 12.55 35.96 50.14 o -5 13 1 511.51 436.41 72.78 o -4 13 1 0.13 -14.20 35.37 o -3 13 1 918.44 1149.51 90.29 o -2 13 1 141.62 139.15 31.47 o -1 13 1 706.38 706.41 47.92 o 0 13 1 416.99 426.67 34.63 o 1 13 1 1844.52 1809.63 60.02 o 2 13 1 60.92 62.11 28.13 o 3 13 1 588.70 693.74 52.59 o 4 13 1 749.83 881.63 59.30 o 5 13 1 504.80 542.88 53.35 o 6 13 1 227.34 330.34 89.51 o -6 14 1 87.03 83.83 56.21 o -5 14 1 110.97 122.20 54.75 o -4 14 1 998.39 858.23 90.62 o -3 14 1 5.36 2.44 24.50 o -2 14 1 4.32 -25.97 28.31 o -1 14 1 271.07 238.21 42.06 o 0 14 1 399.39 410.15 40.41 o 1 14 1 77.72 76.06 33.25 o 2 14 1 486.37 618.07 50.13 o 3 14 1 477.39 439.63 47.36 o 4 14 1 678.70 763.36 60.09 o 5 14 1 0.25 29.97 32.80 o -5 15 1 18.74 35.78 50.35 o -4 15 1 48.05 78.82 120.24 o -3 15 1 193.77 175.12 54.45 o -2 15 1 178.78 191.35 42.41 o -1 15 1 760.44 929.90 67.39 o 0 15 1 576.81 692.62 138.81 o 1 15 1 1214.67 1333.30 79.73 o 2 15 1 17.34 2.17 35.19 o 3 15 1 6.56 9.82 30.08 o 4 15 1 2.22 -9.54 30.39 o 5 15 1 853.82 979.90 71.64 o -4 16 1 321.95 435.27 76.22 o -3 16 1 5.62 -10.11 41.26 o -2 16 1 248.65 294.98 50.11 o -1 16 1 20.97 42.08 43.27 o 0 16 1 2319.12 2449.58 156.41 o 1 16 1 27.09 40.91 36.33 o 2 16 1 26.79 47.15 37.03 o 3 16 1 0.36 -51.86 34.57 o 4 16 1 201.58 147.54 57.13 o -3 17 1 222.33 262.93 65.73 o -2 17 1 0.19 16.39 71.00 o -1 17 1 508.22 401.21 71.06 o 0 17 1 2.49 -26.88 43.26 o 1 17 1 384.22 456.24 73.88 o 2 17 1 11.15 8.98 38.24 o -9 0 2 11.15 11.24 42.51 o -8 0 2 1762.24 1794.21 101.38 o -7 0 2 1077.60 1155.14 61.49 o -6 0 2 4.98 11.03 20.23 o -5 0 2 7676.49 7801.63 157.74 o -3 0 2 139.74 114.35 14.89 o -1 0 2 14426.93 15621.59 254.08 o 0 0 2 26932.60 0.00 2.94 o 1 0 2 15964.88 18547.45 372.61 o 2 0 2 40389.00 44522.00 724.97 o 3 0 2 8794.03 9745.16 183.86 o 4 0 2 9821.95 10307.02 199.65 o 5 0 2 13837.83 14283.32 269.87 o 6 0 2 4853.13 4856.62 156.66 o 7 0 2 1536.03 1537.43 90.55 o 8 0 2 287.80 326.27 85.87 o 9 0 2 33.69 -1.51 66.80 o -9 1 2 225.73 194.79 44.70 o -8 1 2 1136.36 1139.72 61.51 o -7 1 2 1653.61 1713.33 63.33 o -6 1 2 174.31 178.59 19.32 o -5 1 2 2481.17 2418.31 55.01 o -3 1 2 40059.86 42660.70 535.81 o -2 1 2 18100.55 20022.15 231.92 o -1 1 2 41644.11 45552.94 511.44 o 0 1 2 6372.12 7574.01 98.70 o 1 1 2 41019.41 45451.05 631.78 o 2 1 2 480.35 465.68 18.97 o 3 1 2 1184.47 1527.66 38.39 o 4 1 2 10240.17 10764.35 146.04 o 5 1 2 13661.77 13955.18 231.34 o 6 1 2 2850.71 2888.75 91.98 o 7 1 2 84.70 102.26 33.02 o 8 1 2 813.37 778.15 89.74 o 9 1 2 823.00 859.82 93.18 o -9 2 2 156.66 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