#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/38/2213886.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_2213886_Fobs loop_ _publ_author_name 'Zhang, Shi-Guo' 'Shi, Jing-Min' _publ_section_title ; catena-Poly[[iodidocadmium(II)]-di-\m-iodido-[iodidocadmium(II)]-bis(\m-4-methylpyridine N-oxide)] ; _journal_coeditor_code LH2387 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1730 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 102.633 _cell_angle_beta 96.050 _cell_angle_gamma 103.510 _cell_length_a 7.0584 _cell_length_b 8.4025 _cell_length_c 9.8749 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.8049 _[local]_cod_data_source_file lh2387Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 70426bm in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 235.26 _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' 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 35.34 26.01 11.60 o 2 0 0 29366.42 28725.28 892.17 o 3 0 0 911.71 875.53 31.18 o 4 0 0 28.03 42.41 10.44 o 5 0 0 4798.06 4603.63 120.63 o 6 0 0 447.93 396.61 31.19 o 7 0 0 694.67 668.16 49.49 o 8 0 0 862.10 823.23 69.60 o -8 1 0 101.52 87.14 31.11 o -7 1 0 570.45 532.79 39.01 o -6 1 0 2257.53 2191.48 113.36 o -5 1 0 1096.49 1155.37 45.91 o -4 1 0 14.94 23.21 9.25 o -3 1 0 9474.05 9178.53 204.09 o -2 1 0 12460.16 13079.39 279.29 o -1 1 0 3669.90 4067.97 120.78 o 0 1 0 7671.82 7884.86 225.13 o 1 1 0 656.24 632.85 19.48 o 2 1 0 50909.47 43188.39 898.47 o 3 1 0 3188.69 2965.05 76.54 o 4 1 0 7170.68 7022.80 165.71 o 5 1 0 213.75 247.88 23.02 o 6 1 0 19.87 34.57 13.97 o 7 1 0 943.07 968.75 49.38 o 8 1 0 173.11 212.77 30.81 o -8 2 0 0.03 0.00 22.92 o -7 2 0 77.49 121.93 31.34 o -6 2 0 730.72 649.40 50.46 o -5 2 0 1140.69 1049.48 59.59 o -4 2 0 8913.22 9088.99 281.76 o -3 2 0 2809.45 2623.63 93.56 o -2 2 0 15.87 13.28 7.64 o -1 2 0 19926.40 19112.37 541.36 o 0 2 0 7986.66 8295.08 241.47 o 1 2 0 2968.32 2973.57 71.02 o 2 2 0 3448.97 3533.13 85.70 o 3 2 0 628.87 650.71 17.43 o 4 2 0 13131.79 12580.16 301.19 o 5 2 0 3132.16 3140.62 91.76 o 6 2 0 2038.55 2001.46 71.22 o 7 2 0 398.75 423.14 37.47 o -8 3 0 688.28 659.17 64.87 o -7 3 0 1401.61 1456.00 84.56 o -6 3 0 0.16 3.59 16.28 o -5 3 0 391.60 389.11 38.73 o -4 3 0 1998.86 1937.28 81.01 o -3 3 0 5140.55 4763.45 155.90 o -2 3 0 10205.02 10590.48 313.38 o -1 3 0 1875.68 2132.46 74.91 o 0 3 0 174.96 202.10 17.57 o 1 3 0 9802.16 9936.79 294.99 o 2 3 0 4758.78 4779.40 114.88 o 3 3 0 236.30 252.09 30.17 o 4 3 0 113.28 157.54 25.72 o 5 3 0 147.95 151.04 20.72 o 6 3 0 2329.07 2287.84 79.80 o 7 3 0 950.46 1051.03 57.97 o -8 4 0 1023.81 1072.45 76.93 o -7 4 0 2468.57 2797.24 129.54 o -6 4 0 1399.69 1409.38 79.29 o -5 4 0 7116.00 7107.88 236.87 o -4 4 0 109.83 109.35 21.88 o -3 4 0 43.53 37.98 12.64 o -2 4 0 3913.32 3922.78 132.10 o -1 4 0 3690.15 3959.56 132.09 o 0 4 0 8895.30 8628.14 261.39 o 1 4 0 1918.21 2058.75 79.93 o 2 4 0 36.67 30.30 9.41 o 3 4 0 2891.23 2636.78 238.34 o 4 4 0 1923.54 1989.32 68.90 o 5 4 0 16.72 22.03 29.29 o 6 4 0 8.87 28.66 16.86 o -8 5 0 71.13 110.47 34.02 o -7 5 0 111.81 60.95 27.70 o -6 5 0 1194.55 1078.09 68.68 o -5 5 0 6793.75 6637.43 226.13 o -4 5 0 1533.73 1554.53 74.42 o -3 5 0 14211.20 14166.01 425.78 o -2 5 0 104.12 85.93 17.19 o -1 5 0 79.91 57.99 16.19 o 0 5 0 2483.84 2451.41 93.50 o 1 5 0 571.70 529.64 36.70 o 2 5 0 6273.27 5710.37 482.01 o 3 5 0 1072.59 1157.00 47.08 o 4 5 0 330.31 353.65 29.31 o 5 5 0 678.69 660.79 41.93 o 6 5 0 292.89 345.04 40.72 o -8 6 0 700.71 622.63 69.28 o -7 6 0 60.24 58.44 31.79 o -6 6 0 821.70 916.41 64.21 o -5 6 0 109.38 71.41 24.11 o -4 6 0 339.43 381.48 38.59 o -3 6 0 9156.67 9192.07 293.15 o -2 6 0 319.62 305.49 32.54 o -1 6 0 11054.99 10029.96 314.03 o 1 6 0 169.69 139.79 24.97 o 2 6 0 110.72 107.78 17.10 o 3 6 0 28.05 41.24 14.75 o 4 6 0 1350.99 1471.40 92.13 o 5 6 0 427.52 488.21 57.52 o -7 7 0 812.79 848.59 73.94 o -6 7 0 1390.96 1366.45 83.86 o -5 7 0 6.62 0.00 16.64 o -4 7 0 1858.19 1680.20 85.78 o -3 7 0 172.24 174.32 30.66 o -2 7 0 129.35 109.58 24.47 o -1 7 0 7363.33 7869.32 260.02 o 0 7 0 60.15 77.91 24.29 o 1 7 0 6302.61 5870.62 203.49 o 2 7 0 461.80 469.61 52.70 o 3 7 0 261.28 328.01 43.58 o -7 8 0 243.17 252.11 51.27 o -6 8 0 108.99 112.98 36.75 o -5 8 0 411.36 443.81 51.69 o -4 8 0 1788.59 1806.04 95.51 o -3 8 0 286.06 304.83 40.63 o -2 8 0 2102.06 2019.16 97.53 o -1 8 0 100.03 108.25 28.38 o 0 8 0 4.73 1.86 18.69 o 1 8 0 1738.80 1549.66 81.86 o 2 8 0 94.30 93.33 29.47 o -5 9 0 665.98 616.79 62.95 o -4 9 0 161.57 136.32 36.71 o -3 9 0 757.04 624.47 58.69 o -2 9 0 983.12 1010.92 70.82 o -1 9 0 82.36 146.36 34.11 o 0 9 0 628.99 635.49 61.09 o -3 10 0 402.43 409.79 56.79 o -2 10 0 50.09 42.80 33.47 o 0 -10 1 789.25 914.71 72.52 o 3 -10 1 878.19 940.30 72.40 o 4 -10 1 27.03 30.74 29.42 o 1 -9 1 74.62 93.64 27.42 o 2 -9 1 985.08 955.56 65.68 o 3 -9 1 1015.79 1058.21 69.32 o 4 -9 1 304.61 227.35 39.76 o 5 -9 1 1355.73 1333.83 85.12 o 6 -9 1 12.87 5.41 31.38 o -2 -8 1 972.03 1014.72 73.28 o 0 -8 1 253.46 263.60 36.44 o 1 -8 1 46.11 60.81 22.56 o 2 -8 1 6.98 6.09 14.87 o 3 -8 1 85.78 96.97 26.29 o 4 -8 1 1429.91 1275.24 73.21 o 5 -8 1 1235.31 1286.19 77.78 o 6 -8 1 278.49 309.77 48.50 o 7 -8 1 1253.51 1236.53 89.11 o -4 -7 1 65.53 53.71 29.06 o -3 -7 1 8.38 42.43 23.24 o -2 -7 1 4346.65 4260.79 117.32 o -1 -7 1 361.16 375.51 35.36 o 0 -7 1 2641.02 2669.52 108.41 o 1 -7 1 670.00 708.98 46.58 o 2 -7 1 458.85 481.38 41.15 o 3 -7 1 431.74 397.05 38.91 o 4 -7 1 67.69 106.29 24.97 o 5 -7 1 415.78 332.89 41.59 o 6 -7 1 616.19 526.12 53.99 o 7 -7 1 687.84 655.37 66.69 o -5 -6 1 1959.58 2088.38 114.70 o -4 -6 1 913.38 949.42 70.32 o -3 -6 1 2778.01 2798.94 85.92 o -2 -6 1 6.45 36.23 26.46 o -1 -6 1 1531.48 1466.33 68.16 o 0 -6 1 9571.25 9997.98 308.90 o 1 -6 1 4802.96 4755.13 160.99 o 2 -6 1 5621.86 5935.25 195.80 o 3 -6 1 3801.61 3722.56 136.67 o 4 -6 1 27.14 44.89 18.24 o 5 -6 1 119.31 154.42 30.70 o 6 -6 1 4.91 22.33 20.69 o 7 -6 1 156.08 145.42 38.89 o 8 -6 1 343.82 296.60 56.46 o -6 -5 1 226.97 295.05 50.45 o -5 -5 1 100.22 116.78 21.83 o -4 -5 1 21.38 28.03 14.03 o -3 -5 1 4434.58 4504.00 119.14 o -2 -5 1 5065.80 4817.44 291.82 o -1 -5 1 4557.95 4522.93 150.12 o 0 -5 1 694.41 766.66 42.60 o 1 -5 1 2171.69 2181.10 82.98 o 2 -5 1 7396.38 7798.25 242.67 o 3 -5 1 8679.94 8625.52 268.48 o 4 -5 1 4349.49 4375.29 155.64 o 5 -5 1 4204.59 3914.47 148.88 o 6 -5 1 13.50 20.96 19.37 o 7 -5 1 19.92 15.96 22.97 o 8 -5 1 1.92 19.60 27.83 o -6 -4 1 141.65 192.48 34.55 o -5 -4 1 292.33 302.02 46.91 o -4 -4 1 323.68 308.36 30.12 o -3 -4 1 336.35 399.43 25.66 o -2 -4 1 641.21 634.83 30.32 o -1 -4 1 11031.18 11199.47 330.39 o 1 -4 1 5501.91 5603.91 173.43 o 2 -4 1 6062.34 6486.95 201.76 o 3 -4 1 3061.60 3010.97 108.60 o 4 -4 1 2005.89 1926.62 82.44 o 5 -4 1 8176.95 8128.85 266.96 o 6 -4 1 1177.82 1200.42 72.05 o 7 -4 1 2920.05 2894.34 132.24 o 8 -4 1 112.69 119.21 34.38 o -7 -3 1 1545.73 1471.04 64.73 o -6 -3 1 291.66 263.81 28.73 o -5 -3 1 388.36 381.82 55.57 o -4 -3 1 154.35 138.01 17.17 o -3 -3 1 2201.33 2318.33 76.37 o -2 -3 1 1268.18 1320.00 31.63 o -1 -3 1 166.36 157.49 15.24 o 1 -3 1 8113.34 8275.59 243.52 o 2 -3 1 21412.14 21719.90 619.73 o 3 -3 1 1554.61 1665.53 67.77 o 4 -3 1 7393.25 7822.21 248.87 o 5 -3 1 979.88 1090.93 62.94 o 6 -3 1 462.87 460.66 46.70 o 7 -3 1 2895.41 2922.80 131.28 o 8 -3 1 154.66 175.80 39.44 o -7 -2 1 659.61 630.37 57.33 o -6 -2 1 7.09 26.42 13.58 o -5 -2 1 7507.32 7222.92 175.63 o -4 -2 1 1172.19 1086.48 40.82 o -3 -2 1 1553.01 1565.58 34.81 o -2 -2 1 821.44 851.73 27.17 o -1 -2 1 3300.09 3420.84 74.08 o 0 -2 1 4256.90 4807.66 140.98 o 1 -2 1 0.64 8.14 5.91 o 2 -2 1 2.43 15.33 8.46 o 3 -2 1 1750.83 1660.87 67.02 o 4 -2 1 15303.15 16626.83 492.29 o 5 -2 1 55.61 50.71 18.33 o 7 -2 1 22.15 12.46 18.65 o 8 -2 1 24.81 75.95 28.42 o -8 -1 1 1158.91 1192.34 60.68 o -7 -1 1 69.63 57.94 18.53 o -6 -1 1 305.96 222.49 53.94 o -5 -1 1 3039.62 2894.81 156.74 o -4 -1 1 61.28 60.99 25.95 o -3 -1 1 24742.35 23228.98 390.68 o -2 -1 1 7156.33 7159.55 124.71 o -1 -1 1 11429.30 11558.05 195.18 o 0 -1 1 4186.58 4525.40 92.81 o 1 -1 1 153.04 144.25 7.40 o 2 -1 1 6723.53 7368.85 152.48 o 3 -1 1 663.98 750.79 44.94 o 4 -1 1 126.72 186.80 32.93 o 5 -1 1 1553.30 1644.36 58.30 o 6 -1 1 4608.34 4592.10 126.82 o 7 -1 1 7.15 0.00 16.51 o 8 -1 1 1011.47 1032.74 74.78 o -8 0 1 1156.96 1182.70 59.29 o -7 0 1 28.50 23.18 14.65 o -6 0 1 5800.66 5813.81 151.12 o -5 0 1 1061.93 1019.98 56.66 o -4 0 1 1489.01 1389.35 46.41 o -3 0 1 3176.53 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255.39 43.08 o 5 6 1 138.83 119.53 35.39 o -7 7 1 1830.89 1926.11 108.71 o -6 7 1 400.81 459.82 53.42 o -5 7 1 1912.45 1778.63 93.20 o -4 7 1 1073.42 1175.95 71.40 o -3 7 1 290.32 300.52 38.99 o -2 7 1 1358.70 1285.13 72.99 o -1 7 1 1860.62 1919.49 93.87 o 1 7 1 2741.23 2611.36 113.73 o 2 7 1 34.60 71.63 24.56 o 3 7 1 84.61 110.02 32.29 o 4 7 1 61.60 95.46 33.56 o -6 8 1 209.66 243.60 46.99 o -5 8 1 2180.83 2053.11 106.73 o -4 8 1 567.21 595.73 57.12 o -3 8 1 1581.26 1685.01 91.78 o -2 8 1 1269.20 1228.31 75.19 o -1 8 1 177.35 212.20 38.57 o 1 8 1 783.25 718.94 57.92 o 2 8 1 977.17 822.07 63.39 o 3 8 1 1229.33 1334.70 86.42 o -5 9 1 11.54 8.55 28.60 o -4 9 1 60.16 77.81 33.56 o -3 9 1 1367.59 1334.47 85.67 o -2 9 1 961.47 976.01 72.64 o -1 9 1 799.30 801.29 65.79 o 1 9 1 13.98 57.44 35.97 o 0 -10 2 1479.50 1632.46 96.98 o 1 -10 2 14.60 18.19 26.47 o 2 -10 2 2489.93 2736.81 135.55 o -2 -9 2 5.62 8.37 25.78 o 0 -9 2 3.90 17.46 19.74 o 1 -9 2 31.48 21.65 20.28 o 3 -9 2 4.07 0.00 19.78 o 4 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