#------------------------------------------------------------------------------ #$Date: 2010-12-22 21:36:50 +0200 (Wed, 22 Dec 2010) $ #$Revision: 5269 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2227639.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227639_Fobs loop_ _publ_author_name 'Esmhosseini, Majid' 'Safari, Nasser' 'Amani, Vahid' _publ_section_title ; Di-\m-iodido-bis{[hydroxy(methoxy)bis(2-pyridyl)methane-\k^3^N,O,N']iodidocadmium(II)} ; _journal_coeditor_code HY2362 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1434 _journal_page_last m1435 _journal_volume 66 _journal_year 2010 _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 105.365 _cell_angle_gamma 90.000 _cell_length_a 9.6684 _cell_length_b 10.1083 _cell_length_c 16.4970 _exptl_crystal_F_000 492.00 _reflns_d_resolution_high 0.7266 _[local]_cod_data_source_file hy2362Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 359.34 _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 93682.91 89037.27 2361.53 o 2 0 0 3157.73 3227.65 85.06 o 3 0 0 13194.48 13090.32 244.26 o 4 0 0 33171.36 32943.77 582.56 o 5 0 0 22137.96 21710.05 105.58 o 6 0 0 14.86 50.69 48.10 o 7 0 0 17088.31 17587.89 229.30 o 8 0 0 4852.78 4929.77 114.62 o 9 0 0 2391.19 2409.26 48.39 o 10 0 0 3231.92 3286.35 93.03 o 11 0 0 6220.66 5995.87 78.85 o 12 0 0 5106.08 4808.25 92.85 o 1 1 0 37.98 99.44 67.24 o 2 1 0 12197.10 13143.85 143.23 o 3 1 0 4666.22 4718.13 50.48 o 4 1 0 8281.45 8878.04 122.17 o 5 1 0 13614.98 14289.37 67.99 o 6 1 0 11014.96 11134.28 78.59 o 7 1 0 709.69 715.68 25.88 o 8 1 0 1426.33 1456.00 28.98 o 9 1 0 0.97 8.79 27.11 o 10 1 0 4743.86 4806.76 86.70 o 11 1 0 1469.62 1646.58 59.19 o 12 1 0 15.37 46.99 47.07 o 0 2 0 16042.54 17091.26 177.50 o 1 2 0 258.85 304.06 42.31 o 2 2 0 1428.07 1467.44 58.21 o 3 2 0 2663.86 2772.94 50.79 o 4 2 0 4338.64 4258.08 68.55 o 5 2 0 1537.39 1480.04 33.46 o 6 2 0 60.95 62.18 26.44 o 7 2 0 0.81 5.92 23.83 o 8 2 0 29.34 90.05 26.30 o 9 2 0 55.51 64.33 27.06 o 10 2 0 99.83 140.09 30.73 o 11 2 0 42.32 71.53 36.10 o 12 2 0 222.38 243.29 39.36 o 1 3 0 1640.04 1728.23 43.65 o 2 3 0 4486.02 4595.03 113.85 o 3 3 0 32442.13 32535.12 505.99 o 4 3 0 20506.38 19689.54 316.65 o 5 3 0 5612.42 5642.43 109.76 o 6 3 0 4074.95 4240.60 77.25 o 7 3 0 7655.72 7680.14 177.87 o 8 3 0 4842.64 5055.04 51.48 o 9 3 0 1363.67 1451.74 38.46 o 10 3 0 59.45 78.62 35.73 o 11 3 0 360.62 376.52 41.46 o 12 3 0 129.53 171.62 37.15 o 0 4 0 85678.53 82203.84 306.66 o 1 4 0 31274.40 31144.30 98.04 o 2 4 0 55.26 112.28 31.91 o 3 4 0 451.28 391.06 36.31 o 4 4 0 9355.99 9088.98 64.13 o 5 4 0 8314.03 8188.24 223.08 o 6 4 0 560.48 496.23 69.10 o 7 4 0 7765.54 7716.38 251.56 o 8 4 0 3407.21 3417.73 143.52 o 9 4 0 44.23 139.00 47.62 o 10 4 0 422.71 454.81 34.93 o 11 4 0 2581.57 2508.13 51.27 o 12 4 0 1822.52 1942.47 155.36 o 1 5 0 20916.63 20640.16 204.94 o 2 5 0 3889.72 3786.76 67.71 o 3 5 0 714.67 709.39 70.95 o 4 5 0 634.31 628.07 48.94 o 5 5 0 6848.75 6930.69 173.79 o 6 5 0 16755.32 16605.15 300.25 o 7 5 0 846.37 798.45 60.18 o 8 5 0 864.09 1030.24 41.87 o 9 5 0 156.99 189.81 33.80 o 10 5 0 1760.45 1760.31 107.98 o 11 5 0 590.93 572.01 35.24 o 0 6 0 7867.89 7954.39 154.46 o 1 6 0 5647.76 5741.43 42.17 o 2 6 0 2519.58 2551.06 34.37 o 3 6 0 295.46 338.96 34.08 o 4 6 0 6487.29 6545.71 238.70 o 5 6 0 5304.33 5333.13 50.19 o 6 6 0 15.76 156.80 30.78 o 7 6 0 183.49 122.04 27.47 o 8 6 0 6.76 91.84 85.73 o 9 6 0 1521.81 1870.47 46.49 o 10 6 0 350.34 400.96 32.14 o 11 6 0 71.32 47.94 72.92 o 1 7 0 2953.44 3012.09 33.75 o 2 7 0 4924.44 4853.18 111.60 o 3 7 0 15413.43 15411.31 358.39 o 4 7 0 14178.16 14161.78 325.20 o 5 7 0 15535.29 15725.38 249.46 o 6 7 0 17179.21 16732.42 290.92 o 7 7 0 8023.43 8185.83 198.67 o 8 7 0 3179.80 3137.30 42.99 o 9 7 0 1415.94 1485.57 77.53 o 10 7 0 494.17 559.11 72.15 o 11 7 0 46.37 -42.59 50.01 o 0 8 0 115.44 179.35 35.86 o 1 8 0 1430.88 1492.87 31.74 o 2 8 0 5633.63 5485.56 97.03 o 3 8 0 3898.21 3946.28 98.52 o 4 8 0 1.60 18.37 121.20 o 5 8 0 106.92 59.96 42.71 o 6 8 0 228.51 335.46 109.00 o 7 8 0 1234.52 1269.39 68.86 o 8 8 0 21.10 24.45 34.87 o 9 8 0 110.29 32.22 45.41 o 10 8 0 167.51 228.58 55.88 o 1 9 0 3424.79 3346.12 63.38 o 2 9 0 208.22 195.16 23.91 o 3 9 0 1367.53 1430.29 61.46 o 4 9 0 950.04 919.00 34.74 o 5 9 0 175.40 312.40 90.93 o 6 9 0 924.27 886.74 57.97 o 7 9 0 65.92 106.93 33.86 o 8 9 0 1428.15 1520.72 47.83 o 9 9 0 175.35 211.96 73.16 o 0 10 0 425.58 415.72 33.61 o 1 10 0 1359.79 1404.11 41.31 o 2 10 0 5817.08 5621.55 135.10 o 3 10 0 3578.95 3393.99 77.71 o 4 10 0 34.55 58.98 33.64 o 5 10 0 572.31 579.36 53.90 o 6 10 0 13.86 109.29 128.26 o 7 10 0 39.05 35.72 37.51 o 8 10 0 376.83 412.67 47.29 o 1 11 0 1364.09 1424.97 44.69 o 2 11 0 749.58 775.19 36.77 o 3 11 0 41.87 74.65 37.87 o 4 11 0 417.35 468.53 51.15 o 5 11 0 1965.11 1763.09 51.39 o 6 11 0 1752.08 1815.24 64.43 o 7 11 0 581.34 474.02 80.88 o 0 12 0 1264.84 1292.40 81.84 o 1 12 0 1106.35 1108.20 39.25 o 2 12 0 1409.46 1367.02 69.72 o 3 12 0 349.43 318.60 39.37 o 4 12 0 99.48 79.08 76.27 o 5 12 0 81.08 166.88 47.04 o 6 12 0 28.16 97.48 34.85 o 1 13 0 174.21 157.57 38.51 o 2 13 0 90.22 139.52 38.54 o 3 13 0 90.64 115.44 45.83 o 4 13 0 307.40 314.75 49.58 o -12 1 1 1207.17 1263.10 63.84 o -11 1 1 219.99 231.25 35.82 o -10 1 1 361.75 383.18 29.37 o -9 1 1 4534.98 4728.64 56.49 o -8 1 1 16027.53 16251.05 73.23 o -7 1 1 10174.45 10422.10 70.03 o -6 1 1 277.42 292.97 24.34 o -5 1 1 420.56 429.22 28.14 o -4 1 1 609.62 580.54 29.31 o -3 1 1 158.57 156.44 28.81 o -2 1 1 13859.79 14567.03 161.61 o -1 1 1 38650.66 41250.07 324.07 o 0 1 1 48067.81 50788.91 246.09 o 1 1 1 12638.84 13317.41 230.29 o 2 1 1 30898.61 31089.91 558.83 o 3 1 1 52787.98 52166.39 620.75 o 4 1 1 47618.30 47541.93 617.40 o 5 1 1 3903.43 3979.51 63.48 o 6 1 1 159.50 168.64 26.45 o 7 1 1 19.56 16.07 24.66 o 8 1 1 446.87 482.24 32.60 o 9 1 1 131.75 164.11 33.89 o 10 1 1 2606.12 2578.69 41.70 o 11 1 1 3153.91 3069.36 69.10 o 12 1 1 550.51 474.37 50.17 o -12 2 1 1878.31 1899.04 70.98 o -11 2 1 2708.55 2797.29 43.21 o -10 2 1 936.26 1005.73 36.14 o -9 2 1 77.85 129.02 28.33 o -8 2 1 1913.71 2006.11 34.96 o -7 2 1 11261.96 11454.30 108.85 o -6 2 1 3803.84 3650.81 56.58 o -5 2 1 10658.26 11067.85 104.27 o -4 2 1 21021.91 21329.65 191.97 o -3 2 1 2736.81 3027.57 52.03 o -2 2 1 28577.31 30591.53 185.69 o -1 2 1 1747.13 1932.27 59.84 o 0 2 1 42488.32 43515.27 255.49 o 1 2 1 15662.72 15816.76 93.94 o 2 2 1 18287.98 18639.35 246.23 o 3 2 1 6792.84 6576.32 79.90 o 4 2 1 762.70 665.66 30.66 o 5 2 1 5844.36 5914.16 61.85 o 6 2 1 578.21 622.34 28.59 o 7 2 1 10860.09 10844.38 123.87 o 8 2 1 1628.99 1680.88 36.69 o 9 2 1 1450.82 1476.56 38.75 o 10 2 1 1196.81 1220.06 33.72 o 11 2 1 88.20 142.05 36.13 o 12 2 1 183.77 137.76 48.85 o -12 3 1 2453.49 2454.46 84.86 o -11 3 1 347.93 403.10 38.85 o -10 3 1 106.90 50.51 36.20 o -9 3 1 3714.35 3711.50 111.86 o -8 3 1 12548.12 12816.37 163.94 o -7 3 1 5093.37 5263.25 100.23 o -6 3 1 288.32 297.94 33.24 o -5 3 1 2762.62 2815.54 40.02 o -4 3 1 1853.26 1980.06 46.61 o -3 3 1 2089.45 2082.92 49.70 o -2 3 1 33908.67 34536.75 211.95 o -1 3 1 97367.59 92980.24 1794.59 o 0 3 1 63951.84 64245.75 417.66 o 1 3 1 3359.85 3387.72 56.95 o 2 3 1 4155.61 3965.10 96.61 o 3 3 1 69975.59 68713.18 1040.45 o 4 3 1 65222.25 64620.67 414.76 o 5 3 1 4965.05 5024.64 114.07 o 6 3 1 906.06 975.05 38.00 o 7 3 1 238.59 348.52 34.17 o 8 3 1 1941.05 2036.56 52.89 o 9 3 1 133.43 139.21 26.08 o 10 3 1 2164.94 2260.91 37.02 o 11 3 1 2177.72 2223.52 41.12 o 12 3 1 125.31 128.25 47.43 o -12 4 1 21.49 12.37 70.47 o -11 4 1 26.43 26.01 35.74 o -10 4 1 0.04 -14.90 33.38 o -9 4 1 18.86 22.48 38.19 o -8 4 1 1058.44 1060.33 69.57 o -7 4 1 17395.47 17430.87 287.45 o -6 4 1 15066.14 15334.98 70.34 o -5 4 1 12389.13 12362.53 63.19 o -4 4 1 13914.29 14001.76 176.54 o -3 4 1 31096.41 31117.97 698.44 o -2 4 1 50343.32 50269.65 476.67 o -1 4 1 27585.56 28276.78 221.81 o 0 4 1 448.01 563.08 37.53 o 1 4 1 1233.61 1280.95 34.50 o 2 4 1 895.07 860.92 31.97 o 3 4 1 1696.86 1829.59 77.95 o 4 4 1 10559.77 10166.45 60.15 o 5 4 1 21965.13 22130.55 603.20 o 6 4 1 9328.57 9366.45 101.04 o 7 4 1 3357.69 3415.74 104.05 o 8 4 1 6309.11 6012.75 218.03 o 9 4 1 5579.99 5419.76 191.23 o 10 4 1 3263.34 3319.81 75.35 o 11 4 1 347.93 354.08 38.44 o 12 4 1 0.49 29.69 34.77 o -12 5 1 20.38 108.93 54.26 o -11 5 1 12.04 59.09 80.28 o -10 5 1 34.55 58.59 35.15 o -9 5 1 341.52 419.92 47.80 o -8 5 1 1866.48 1934.95 47.68 o -7 5 1 2884.94 2942.72 78.49 o -6 5 1 423.91 486.03 28.03 o -5 5 1 2699.40 2855.07 93.92 o -4 5 1 1462.92 1528.97 56.41 o -3 5 1 4162.03 4213.33 94.41 o -2 5 1 2239.09 2493.46 38.42 o -1 5 1 1000.02 1045.20 34.18 o 0 5 1 149.16 212.46 27.54 o 1 5 1 148.89 153.88 24.48 o 2 5 1 477.83 535.72 30.05 o 3 5 1 75.31 96.61 32.10 o 4 5 1 1666.63 1739.35 37.37 o 5 5 1 381.84 432.69 76.33 o 6 5 1 233.43 257.50 64.01 o 7 5 1 20.94 129.56 102.24 o 8 5 1 121.26 194.27 34.10 o 9 5 1 957.56 968.48 48.58 o 10 5 1 399.87 457.08 44.03 o 11 5 1 601.34 598.93 49.77 o -11 6 1 683.52 720.48 95.84 o -10 6 1 43.95 8.65 49.17 o -9 6 1 856.11 854.42 36.05 o -8 6 1 353.52 429.10 44.33 o -7 6 1 4.72 68.82 30.50 o -6 6 1 616.00 578.19 38.75 o -5 6 1 14143.58 14324.40 366.30 o -4 6 1 17652.83 17549.76 677.80 o -3 6 1 2685.22 2706.38 52.33 o -2 6 1 638.98 637.44 26.23 o -1 6 1 7525.58 7740.00 55.14 o 0 6 1 16581.00 16458.37 74.78 o 1 6 1 2396.51 2329.42 38.11 o 2 6 1 4727.16 4552.21 39.76 o 3 6 1 5689.08 5582.20 181.14 o 4 6 1 509.65 507.24 37.68 o 5 6 1 123.33 94.53 30.86 o 6 6 1 1933.41 1986.09 33.83 o 7 6 1 8922.13 8814.57 53.90 o 8 6 1 5622.64 5849.19 293.55 o 9 6 1 9.97 -23.85 91.11 o 10 6 1 42.49 147.23 44.33 o 11 6 1 590.19 598.97 68.92 o -11 7 1 114.60 139.90 48.09 o -10 7 1 1062.22 1123.95 124.13 o -9 7 1 3.20 28.28 36.79 o -8 7 1 1013.69 1124.25 43.40 o -7 7 1 4.92 -27.08 45.35 o -6 7 1 3438.70 3555.67 203.16 o -5 7 1 1989.01 2034.54 89.91 o -4 7 1 769.75 762.69 33.64 o -3 7 1 4176.75 4075.85 112.51 o -2 7 1 125.59 141.29 24.61 o -1 7 1 6418.75 6262.41 70.15 o 0 7 1 147.34 161.45 26.58 o 1 7 1 6515.17 6596.20 105.33 o 2 7 1 4773.85 4760.76 79.60 o 3 7 1 1766.54 1722.08 75.49 o 4 7 1 3645.83 3652.83 39.55 o 5 7 1 827.35 848.73 52.64 o 6 7 1 3016.74 3014.77 135.32 o 7 7 1 33.69 16.40 39.12 o 8 7 1 1399.18 1325.30 91.23 o 9 7 1 484.67 532.80 37.92 o 10 7 1 25.84 24.11 99.13 o -10 8 1 376.00 433.11 39.76 o -9 8 1 231.43 387.33 37.99 o -8 8 1 127.38 182.78 47.98 o -7 8 1 4965.28 5155.64 47.63 o -6 8 1 6310.42 6480.73 50.75 o -5 8 1 1418.96 1486.97 73.70 o -4 8 1 1274.62 1414.23 142.80 o -3 8 1 13844.24 14092.74 247.52 o -2 8 1 22767.12 22641.79 202.49 o -1 8 1 7256.84 7281.85 107.33 o 0 8 1 9.01 28.08 23.65 o 1 8 1 5.23 37.34 23.53 o 2 8 1 863.28 931.51 28.97 o 3 8 1 51.68 50.67 26.83 o 4 8 1 4604.99 4739.39 63.35 o 5 8 1 9443.84 9893.16 260.77 o 6 8 1 3620.14 3833.73 95.42 o 7 8 1 681.76 750.83 37.87 o 8 8 1 1482.31 1503.41 163.80 o 9 8 1 3685.40 3873.80 362.89 o 10 8 1 1522.47 1613.70 86.50 o -9 9 1 182.63 275.22 47.92 o -8 9 1 1.92 59.02 50.31 o -7 9 1 213.40 220.44 33.86 o -6 9 1 776.43 876.07 31.79 o -5 9 1 440.38 476.08 32.55 o -4 9 1 312.54 291.13 32.24 o -3 9 1 211.15 291.32 51.77 o -2 9 1 1105.59 1193.59 53.44 o -1 9 1 2398.26 2495.04 32.83 o 0 9 1 181.41 279.97 33.69 o 1 9 1 816.96 794.62 50.27 o 2 9 1 29.68 84.85 25.34 o 3 9 1 708.25 786.20 31.40 o 4 9 1 948.84 1017.93 90.39 o 5 9 1 167.61 190.19 27.66 o 6 9 1 76.24 108.95 28.80 o 7 9 1 0.82 34.24 48.10 o 8 9 1 190.65 217.29 35.40 o 9 9 1 208.31 352.30 84.47 o -8 10 1 1045.77 1161.09 106.67 o -7 10 1 591.70 660.18 117.73 o -6 10 1 1777.98 1754.44 82.56 o -5 10 1 3128.04 3085.62 105.65 o -4 10 1 3095.30 3111.47 265.42 o -3 10 1 2328.22 2372.66 85.35 o -2 10 1 805.26 831.29 35.79 o -1 10 1 2025.00 1973.94 34.73 o 0 10 1 3573.20 3504.97 67.66 o 1 10 1 67.05 59.20 28.10 o 2 10 1 568.70 570.17 34.87 o 3 10 1 961.08 909.94 32.52 o 4 10 1 645.72 782.62 35.97 o 5 10 1 235.77 337.69 34.51 o 6 10 1 743.96 794.47 55.34 o 7 10 1 1493.60 1444.31 41.27 o 8 10 1 1039.13 969.61 42.25 o -7 11 1 753.54 707.86 57.07 o -6 11 1 1476.18 1534.61 69.16 o -5 11 1 849.31 873.96 39.42 o -4 11 1 684.00 719.39 68.26 o -3 11 1 1729.94 1779.57 73.93 o -2 11 1 1158.46 1107.94 57.64 o -1 11 1 833.29 875.65 36.40 o 0 11 1 3155.80 3208.63 37.94 o 1 11 1 9972.79 9827.38 78.30 o 2 11 1 10197.54 9859.14 202.72 o 3 11 1 1288.09 1351.14 100.73 o 4 11 1 856.61 872.66 33.65 o 5 11 1 1946.21 2052.31 43.74 o 6 11 1 1761.90 1831.27 43.28 o 7 11 1 119.95 229.05 43.31 o -6 12 1 56.88 25.44 47.14 o -5 12 1 251.14 331.34 61.80 o -4 12 1 448.19 433.38 38.39 o -3 12 1 127.98 116.04 33.35 o -2 12 1 1477.71 1428.50 35.85 o -1 12 1 56.25 111.51 34.94 o 0 12 1 244.42 282.54 36.24 o 1 12 1 5.96 73.86 30.38 o 2 12 1 103.92 153.79 31.85 o 3 12 1 191.16 210.81 48.56 o 4 12 1 122.35 217.25 82.20 o 5 12 1 528.77 544.31 83.04 o 6 12 1 2.59 80.59 39.55 o -4 13 1 110.80 185.60 65.81 o -3 13 1 152.17 153.87 35.28 o -2 13 1 87.82 73.50 33.74 o -1 13 1 0.19 8.27 44.22 o 0 13 1 185.29 189.40 33.64 o 1 13 1 1649.09 1507.23 86.62 o 2 13 1 1042.34 970.63 34.46 o 3 13 1 24.13 99.42 43.68 o 4 13 1 2.88 46.57 35.28 o -13 0 2 107.39 181.86 72.98 o -12 0 2 60.10 103.00 45.94 o -11 0 2 163.79 224.64 43.10 o -10 0 2 3144.83 3197.22 76.81 o -9 0 2 22250.57 22659.44 316.47 o -8 0 2 27003.30 27180.17 694.01 o -7 0 2 5148.62 5342.56 57.36 o -6 0 2 5901.27 6037.28 61.46 o -5 0 2 49615.36 50460.74 385.56 o -4 0 2 47884.74 47984.49 349.61 o -3 0 2 2563.98 2715.23 57.95 o -2 0 2 62851.69 63409.36 1176.43 o -1 0 2 1322.49 1378.18 69.14 o 0 0 2 1654.20 1732.01 73.54 o 4 0 2 46304.59 46948.21 1284.59 o 5 0 2 1739.66 1690.27 52.23 o 6 0 2 13098.43 12977.51 628.15 o 7 0 2 28303.13 28637.16 788.71 o 8 0 2 12436.06 11895.19 106.84 o 9 0 2 704.15 619.77 57.19 o 10 0 2 2546.31 2523.00 71.55 o 11 0 2 448.61 434.20 46.42 o 12 0 2 64.46 67.48 68.56 o -12 1 2 1493.49 1498.17 42.77 o -11 1 2 7.08 19.13 26.93 o -10 1 2 17.90 68.53 28.43 o -9 1 2 3101.01 3151.45 34.62 o -8 1 2 10083.12 10227.84 107.57 o -7 1 2 8000.69 7811.58 60.48 o -6 1 2 51.51 62.12 25.98 o -5 1 2 63.96 102.37 22.41 o -4 1 2 13666.68 14328.30 77.34 o -3 1 2 41256.46 41781.68 198.82 o -2 1 2 10404.51 11309.39 127.90 o -1 1 2 14837.86 15350.56 194.14 o 0 1 2 10478.58 11113.60 131.51 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