#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201197.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_2201197_Fobs loop_ _publ_author_name 'Ranjbar, M.' 'Aghabozorg, Hossein' 'Moghimi, A.' _publ_section_title ; A seven-coordinate pyridine-2,6-dicarboxylate-bridged cadmium(II) complex, at 110K ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m304 _journal_page_last m306 _journal_volume 58 _journal_year 2002 _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 98.485 _cell_angle_gamma 90.000 _cell_length_a 9.0531 _cell_length_b 14.6667 _cell_length_c 12.1864 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.7092 _[local]_cod_data_source_file wn6091Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cdpydm in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 343.02 _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 26513.80 23244.06 903.83 o 2 0 0 20287.35 21011.99 553.09 o 3 0 0 2205.22 2541.56 59.60 o 4 0 0 12557.43 14439.29 279.52 o 5 0 0 24456.02 27265.61 246.23 o 6 0 0 16600.01 19055.89 206.22 o 7 0 0 104.54 75.35 26.08 o 8 0 0 1880.99 1791.97 95.63 o 9 0 0 604.54 514.03 61.87 o 10 0 0 1771.72 1576.06 105.68 o 11 0 0 2857.84 2906.60 135.14 o 12 0 0 1899.99 1907.24 116.31 o 1 1 0 5259.37 6046.42 133.22 o 2 1 0 461.44 497.09 20.31 o 3 1 0 34.81 28.48 13.05 o 4 1 0 11098.10 12095.09 179.52 o 5 1 0 20.51 12.80 13.51 o 6 1 0 2358.50 2411.93 51.86 o 7 1 0 278.09 229.05 23.41 o 8 1 0 431.02 366.86 36.93 o 9 1 0 1537.80 1512.54 65.86 o 10 1 0 433.70 377.38 40.62 o 11 1 0 358.12 289.05 40.85 o 12 1 0 0.93 -3.66 24.69 o 0 2 0 72.63 119.82 17.70 o 1 2 0 3758.94 3968.79 39.84 o 3 2 0 1654.78 1946.35 37.68 o 4 2 0 996.86 996.97 32.53 o 5 2 0 4868.37 4964.95 69.67 o 6 2 0 10934.61 11629.98 157.79 o 7 2 0 4122.83 4439.89 95.19 o 8 2 0 494.60 436.54 39.57 o 9 2 0 466.37 362.69 38.60 o 10 2 0 338.15 282.54 37.80 o 11 2 0 504.13 445.72 45.98 o 12 2 0 672.27 583.71 60.43 o 1 3 0 2459.12 2514.97 34.32 o 2 3 0 8702.70 9003.59 102.98 o 3 3 0 1420.04 1329.10 32.65 o 4 3 0 19873.09 21442.62 404.37 o 5 3 0 4314.67 4211.84 72.48 o 6 3 0 510.42 517.76 35.19 o 7 3 0 1054.22 1016.08 39.93 o 8 3 0 4058.49 4251.09 101.63 o 9 3 0 4238.13 4364.84 107.22 o 10 3 0 3654.57 3752.01 176.52 o 11 3 0 614.09 589.89 50.51 o 12 3 0 57.54 36.00 33.16 o 0 4 0 21085.74 23391.74 385.17 o 1 4 0 1488.24 1574.77 31.02 o 2 4 0 384.70 334.87 19.35 o 3 4 0 200.49 182.65 17.86 o 4 4 0 5835.26 6598.53 96.46 o 5 4 0 855.08 824.27 33.60 o 6 4 0 2083.70 2156.59 53.22 o 7 4 0 1630.97 1592.44 48.86 o 8 4 0 674.19 608.02 39.61 o 9 4 0 120.61 76.73 28.16 o 10 4 0 154.48 132.42 32.89 o 11 4 0 10.81 2.45 27.60 o 12 4 0 217.86 169.30 45.58 o 1 5 0 4541.00 4902.09 68.96 o 2 5 0 1354.43 1198.53 30.74 o 3 5 0 491.27 575.66 25.42 o 4 5 0 1279.54 1186.10 35.56 o 5 5 0 1119.47 1102.82 37.60 o 6 5 0 90.77 100.22 20.69 o 7 5 0 33.27 19.20 16.73 o 8 5 0 345.49 291.36 32.37 o 9 5 0 569.19 481.58 44.65 o 10 5 0 850.47 866.65 67.33 o 11 5 0 0.51 1.74 29.78 o 12 5 0 20.97 4.39 31.79 o 0 6 0 54599.13 55865.75 688.42 o 1 6 0 6190.45 6300.92 65.20 o 2 6 0 13711.13 14859.74 136.70 o 3 6 0 1333.84 1353.08 35.64 o 4 6 0 1781.72 1611.82 41.12 o 5 6 0 15477.52 17086.56 290.89 o 6 6 0 13737.82 14881.42 137.82 o 7 6 0 3971.18 4415.95 91.46 o 8 6 0 2926.36 3143.79 80.42 o 9 6 0 0.01 4.73 22.91 o 10 6 0 1639.57 1684.04 90.87 o 11 6 0 3972.77 4679.55 149.32 o 12 6 0 1071.37 1268.16 89.25 o 1 7 0 588.54 535.64 25.14 o 2 7 0 5737.05 6193.51 70.65 o 3 7 0 1877.48 1643.89 41.07 o 4 7 0 2963.75 2905.57 54.38 o 5 7 0 713.06 664.26 35.64 o 6 7 0 842.08 835.33 37.59 o 7 7 0 51.54 36.76 18.89 o 8 7 0 2580.73 2693.89 76.34 o 9 7 0 2576.45 2781.28 110.12 o 10 7 0 1506.46 1535.75 89.15 o 11 7 0 262.58 213.67 49.78 o 0 8 0 2276.19 2235.17 66.44 o 1 8 0 4891.11 5401.71 83.38 o 2 8 0 308.39 261.72 21.65 o 3 8 0 374.50 377.74 25.18 o 4 8 0 1066.69 1007.22 36.94 o 5 8 0 1265.82 1198.81 41.14 o 6 8 0 2307.16 2332.84 58.03 o 7 8 0 399.43 343.52 33.10 o 8 8 0 775.06 715.29 46.94 o 9 8 0 47.37 32.91 31.02 o 10 8 0 431.68 457.27 57.49 o 11 8 0 578.21 584.82 88.29 o 1 9 0 5269.70 5387.10 78.99 o 2 9 0 15484.92 16738.18 141.20 o 3 9 0 9901.06 10693.58 106.28 o 4 9 0 10467.71 11355.07 139.63 o 5 9 0 1775.30 1697.43 49.52 o 6 9 0 58.94 32.24 17.82 o 7 9 0 1599.77 1638.91 69.48 o 8 9 0 3594.72 3997.50 106.98 o 9 9 0 5238.29 6570.08 365.23 o 10 9 0 1372.41 1778.10 194.63 o 11 9 0 21.37 10.52 50.37 o 0 10 0 5941.09 6010.76 108.83 o 1 10 0 2196.89 2110.38 48.17 o 2 10 0 1719.79 1672.33 44.45 o 3 10 0 199.40 172.81 22.05 o 4 10 0 426.00 371.46 27.84 o 5 10 0 1324.22 1301.78 45.50 o 6 10 0 1562.59 1692.18 53.48 o 7 10 0 172.50 117.34 31.56 o 8 10 0 70.89 49.21 29.85 o 9 10 0 124.98 103.00 46.04 o 10 10 0 227.92 255.65 83.59 o 11 10 0 786.05 1033.10 211.37 o 1 11 0 324.05 258.93 23.71 o 2 11 0 93.75 52.40 17.61 o 3 11 0 3328.68 3441.06 65.29 o 4 11 0 909.36 849.46 38.02 o 5 11 0 81.75 36.86 18.44 o 6 11 0 16.30 1.27 22.06 o 7 11 0 0.59 -5.53 27.07 o 8 11 0 572.40 509.34 59.21 o 9 11 0 246.10 203.59 74.22 o 10 11 0 214.12 180.40 76.60 o 0 12 0 3304.36 3167.25 87.57 o 1 12 0 2349.03 2241.32 53.36 o 2 12 0 1045.88 990.42 38.78 o 3 12 0 435.08 362.24 28.19 o 4 12 0 1489.22 1477.65 55.51 o 5 12 0 3634.63 3854.53 103.47 o 6 12 0 6832.01 7127.77 143.68 o 7 12 0 3745.87 4170.87 138.07 o 8 12 0 2405.66 2556.41 120.10 o 9 12 0 37.56 25.26 44.04 o 10 12 0 729.15 870.35 141.76 o 1 13 0 1121.43 1056.83 40.68 o 2 13 0 503.84 489.10 35.92 o 3 13 0 3125.60 3271.87 78.67 o 4 13 0 296.93 261.67 36.39 o 5 13 0 4636.37 4946.26 119.75 o 6 13 0 101.78 72.85 29.66 o 7 13 0 112.10 94.63 38.49 o 8 13 0 1327.48 1307.18 89.19 o 9 13 0 1558.37 1934.02 129.65 o 0 14 0 4175.87 4371.37 145.51 o 1 14 0 1882.07 1973.72 62.37 o 2 14 0 114.64 88.75 24.09 o 3 14 0 17.07 5.56 21.18 o 4 14 0 431.54 373.52 40.92 o 5 14 0 971.42 930.81 59.51 o 6 14 0 128.79 99.04 32.39 o 7 14 0 198.83 141.05 43.73 o 8 14 0 415.28 360.98 58.18 o 9 14 0 137.32 99.81 63.68 o 1 15 0 4330.99 4721.24 110.79 o 2 15 0 6412.22 7138.60 261.94 o 3 15 0 4337.55 4733.93 115.05 o 4 15 0 7666.16 8368.14 181.64 o 5 15 0 69.27 60.53 29.18 o 6 15 0 249.81 203.02 40.88 o 7 15 0 979.94 958.08 77.54 o 8 15 0 1068.00 1202.87 90.33 o 0 16 0 5035.56 5651.84 177.66 o 1 16 0 1552.87 1604.57 71.38 o 2 16 0 16.55 24.47 28.60 o 3 16 0 67.04 47.94 31.82 o 4 16 0 464.73 391.80 52.73 o 5 16 0 2302.93 2559.97 113.90 o 6 16 0 1410.90 1465.12 91.23 o 7 16 0 468.86 439.48 62.25 o 1 17 0 14.34 40.95 30.67 o 2 17 0 695.82 701.05 64.55 o 3 17 0 565.83 541.51 59.00 o 4 17 0 873.32 872.24 73.28 o 5 17 0 123.15 126.91 42.05 o 6 17 0 43.07 40.23 44.26 o 7 17 0 130.89 92.18 53.24 o 0 18 0 4167.79 4539.89 257.47 o 1 18 0 3804.42 4500.56 144.33 o 2 18 0 99.50 75.79 37.34 o 3 18 0 109.18 118.08 42.08 o 4 18 0 976.40 1157.44 84.77 o 5 18 0 1942.38 2292.23 116.31 o 6 18 0 2560.57 2878.99 159.06 o 1 19 0 469.21 497.64 74.27 o 2 19 0 1255.02 1406.63 90.93 o 4 19 0 1165.10 1338.97 93.67 o 0 20 0 955.64 1062.05 145.58 o 1 20 0 78.69 69.96 49.03 o 2 20 0 412.48 405.05 72.42 o 3 20 0 59.96 85.15 79.11 o -12 1 1 1848.08 1811.31 81.37 o -11 1 1 3423.04 3553.90 105.38 o -10 1 1 4138.76 4062.62 106.72 o -9 1 1 783.34 700.92 48.60 o -8 1 1 50.39 33.54 21.92 o -7 1 1 3191.88 3352.73 69.22 o -6 1 1 13308.36 14587.13 249.15 o -5 1 1 16574.60 17907.98 256.16 o -4 1 1 17091.35 18474.82 343.98 o -3 1 1 6.50 16.22 11.75 o -2 1 1 523.43 567.83 19.95 o -1 1 1 3512.09 3980.74 67.66 o 0 1 1 22820.95 23785.63 385.91 o 1 1 1 27122.84 28941.73 432.20 o 2 1 1 14176.61 15568.39 251.19 o 3 1 1 245.10 275.11 20.05 o 4 1 1 445.09 432.74 24.86 o 5 1 1 415.30 369.47 25.00 o 6 1 1 11228.25 12028.41 179.11 o 7 1 1 3992.11 4131.11 71.13 o 8 1 1 4121.27 4169.85 90.53 o 9 1 1 1028.14 914.11 53.73 o 10 1 1 0.05 3.43 21.50 o 11 1 1 647.38 536.81 48.03 o 12 1 1 1022.58 1031.17 75.02 o -12 2 1 888.47 802.86 59.03 o -11 2 1 195.45 179.00 35.96 o -10 2 1 1380.76 1270.35 64.96 o -9 2 1 1286.04 1159.78 59.87 o -8 2 1 3569.43 3570.27 92.77 o -7 2 1 5062.97 5101.87 85.98 o -6 2 1 5071.03 5281.65 117.53 o -5 2 1 560.01 563.58 27.57 o -4 2 1 1701.22 1788.09 38.42 o -3 2 1 10574.55 12308.56 259.39 o -2 2 1 27867.23 28594.48 607.95 o -1 2 1 1799.83 1733.51 28.32 o 0 2 1 4919.49 5117.48 82.24 o 1 2 1 141.67 139.97 13.72 o 2 2 1 22091.86 23717.51 472.66 o 3 2 1 54.20 86.28 15.53 o 4 2 1 25006.33 26404.79 204.73 o 5 2 1 4795.96 4892.00 134.20 o 6 2 1 3440.78 3547.42 100.27 o 7 2 1 30.56 19.80 15.75 o 8 2 1 394.71 338.18 31.19 o 9 2 1 366.00 313.75 37.13 o 10 2 1 4899.96 5266.30 139.99 o 11 2 1 1404.73 1418.00 82.66 o 12 2 1 1534.79 1474.74 87.89 o -12 3 1 87.95 63.45 34.53 o -11 3 1 8.32 5.69 23.83 o -10 3 1 61.61 39.79 25.29 o -9 3 1 246.30 210.25 34.92 o -8 3 1 617.00 580.57 44.59 o -7 3 1 546.19 494.71 34.85 o -6 3 1 6.16 3.55 13.96 o -5 3 1 66.85 60.03 16.38 o -4 3 1 40.11 57.46 15.41 o -3 3 1 1107.63 1088.16 29.56 o -2 3 1 1023.79 1136.28 27.70 o -1 3 1 90.13 83.30 13.29 o 0 3 1 2215.93 2310.70 44.59 o 1 3 1 254.32 262.19 16.36 o 2 3 1 203.39 200.14 16.60 o 3 3 1 72.06 89.25 15.55 o 4 3 1 3.81 5.76 12.43 o 5 3 1 65.86 50.70 16.35 o 6 3 1 9.43 6.67 14.67 o 7 3 1 36.23 31.44 17.08 o 8 3 1 156.93 122.22 25.49 o 9 3 1 116.50 80.28 27.87 o 10 3 1 69.89 55.67 28.10 o 11 3 1 52.20 42.15 31.45 o 12 3 1 146.27 96.14 38.32 o -12 4 1 930.03 876.57 72.31 o -11 4 1 1199.54 1156.59 67.08 o -10 4 1 9.56 3.86 22.88 o -9 4 1 641.27 601.04 47.39 o -8 4 1 3097.79 3138.46 90.26 o -7 4 1 4955.09 5180.25 92.17 o -6 4 1 6297.44 6531.08 112.68 o -5 4 1 95.34 81.33 17.52 o -4 4 1 2911.96 3020.29 51.55 o -3 4 1 4888.34 5303.27 60.76 o -2 4 1 16855.81 17351.56 146.01 o -1 4 1 19916.84 19800.26 228.28 o 0 4 1 17706.52 19732.98 273.95 o 1 4 1 175.21 179.81 15.88 o 2 4 1 3114.06 3237.28 61.64 o 3 4 1 3681.19 3865.28 79.83 o 4 4 1 21196.64 23172.88 231.34 o 5 4 1 6152.80 6452.23 126.09 o 6 4 1 6275.14 6627.83 89.57 o 7 4 1 6.38 5.43 15.13 o 8 4 1 1314.54 1323.78 58.11 o 9 4 1 2623.28 2833.37 139.74 o 10 4 1 2748.74 2918.21 111.52 o 11 4 1 755.39 763.25 67.02 o 12 4 1 183.07 167.69 45.05 o -12 5 1 1933.87 2061.50 104.95 o -11 5 1 766.36 769.01 66.85 o -10 5 1 3738.23 4092.39 113.25 o -9 5 1 764.54 738.65 52.44 o -8 5 1 267.08 240.10 36.52 o -7 5 1 634.27 551.54 36.83 o -6 5 1 9128.69 9616.59 118.30 o -5 5 1 8736.22 8875.32 93.71 o -4 5 1 21468.39 22886.15 186.87 o -3 5 1 3453.23 3313.79 50.52 o -2 5 1 10727.39 11388.91 96.32 o -1 5 1 7694.30 8379.30 117.75 o 0 5 1 18107.79 19628.72 255.86 o 1 5 1 4706.16 4878.63 68.15 o 2 5 1 19864.25 21307.23 307.63 o 3 5 1 8281.69 8707.94 121.87 o 4 5 1 347.10 331.75 23.30 o 5 5 1 547.30 455.32 27.92 o 6 5 1 5914.73 6216.06 87.70 o 7 5 1 2870.34 2977.07 77.33 o 8 5 1 8425.51 9319.79 213.31 o 9 5 1 1411.43 1420.52 79.59 o 10 5 1 62.47 42.18 29.93 o 11 5 1 1200.56 1194.77 82.38 o 12 5 1 2124.46 2349.93 114.90 o -12 6 1 100.84 78.69 39.86 o -11 6 1 800.13 680.52 65.51 o -10 6 1 17.28 11.36 24.89 o -9 6 1 68.87 42.25 26.19 o -8 6 1 65.70 40.55 24.76 o -7 6 1 142.69 116.03 24.93 o -6 6 1 712.70 680.37 33.76 o -5 6 1 3049.40 3272.86 60.91 o -4 6 1 1644.24 1795.21 42.93 o -3 6 1 5200.59 5985.99 69.68 o -2 6 1 3305.71 3709.36 51.94 o -1 6 1 250.62 249.75 19.35 o 0 6 1 8213.39 9247.65 88.26 o 1 6 1 2240.89 2503.55 41.79 o 2 6 1 796.89 756.78 27.54 o 3 6 1 489.38 520.16 25.74 o 4 6 1 5229.56 6063.20 113.44 o 5 6 1 96.99 73.72 18.33 o 6 6 1 277.58 292.04 26.20 o 7 6 1 96.04 68.63 20.47 o 8 6 1 41.63 36.59 22.00 o 9 6 1 241.84 217.09 44.69 o 10 6 1 111.59 89.86 36.24 o 11 6 1 124.00 89.07 39.90 o -11 7 1 4561.03 5103.81 156.61 o -10 7 1 1424.88 1522.37 87.45 o -9 7 1 1532.37 1602.08 74.26 o -8 7 1 285.13 265.77 38.47 o -7 7 1 1907.96 1918.73 58.04 o -6 7 1 2806.59 2799.19 60.87 o -5 7 1 5400.57 5456.57 77.58 o -4 7 1 8801.53 8768.16 92.46 o -3 7 1 4193.93 4223.65 60.81 o -2 7 1 2167.20 2548.49 47.54 o -1 7 1 1000.30 817.74 29.24 o 0 7 1 13234.92 14616.35 138.39 o 1 7 1 14428.03 15873.08 116.57 o 2 7 1 23577.26 26177.06 553.52 o 3 7 1 4933.97 5211.45 79.82 o 4 7 1 63.89 34.37 15.60 o 5 7 1 3418.51 3626.06 65.22 o 6 7 1 9907.31 10727.75 135.14 o 7 7 1 6268.66 7016.62 157.69 o 8 7 1 1509.84 1558.39 69.02 o 9 7 1 1147.80 1137.74 76.03 o 10 7 1 6.89 5.79 30.73 o 11 7 1 53.11 55.44 52.02 o -11 8 1 208.00 150.93 45.69 o -10 8 1 217.63 160.85 43.03 o -9 8 1 3780.00 4227.05 136.41 o -8 8 1 3298.31 3433.55 86.19 o -7 8 1 3759.59 3978.05 86.71 o -6 8 1 196.27 162.46 23.50 o -5 8 1 65.62 60.02 18.01 o -4 8 1 86.14 58.95 17.15 o -3 8 1 3539.88 3472.06 59.67 o -2 8 1 9415.84 9382.67 91.92 o -1 8 1 10767.87 11253.23 184.60 o 0 8 1 6288.55 6747.30 74.64 o 1 8 1 14.40 11.42 12.98 o 2 8 1 4571.85 4821.32 110.98 o 3 8 1 7825.07 8912.99 208.88 o 4 8 1 9733.18 10264.01 183.48 o 5 8 1 1351.83 1224.85 42.57 o 6 8 1 130.62 90.40 19.90 o 7 8 1 0.10 1.12 18.46 o 8 8 1 724.41 712.17 51.23 o 9 8 1 1050.78 1200.62 80.33 o 10 8 1 1729.89 2192.69 274.75 o 11 8 1 911.66 1079.23 121.91 o -11 9 1 272.07 254.16 72.76 o -10 9 1 77.18 67.07 35.62 o -9 9 1 23.73 21.12 31.29 o -8 9 1 0.05 1.42 20.35 o -7 9 1 1.03 2.70 18.73 o -6 9 1 285.12 253.88 25.96 o -5 9 1 11.35 15.06 15.44 o -4 9 1 5.18 5.67 14.49 o -3 9 1 28.89 42.00 16.23 o -2 9 1 597.59 626.24 29.87 o -1 9 1 238.00 235.13 21.62 o 0 9 1 248.64 226.80 21.02 o 1 9 1 28.49 27.82 14.71 o 2 9 1 515.62 465.13 26.53 o 3 9 1 218.14 203.83 21.67 o 4 9 1 8.65 5.57 14.44 o 5 9 1 0.04 0.92 15.16 o 6 9 1 90.03 49.65 21.98 o 7 9 1 62.90 37.06 22.48 o 8 9 1 59.42 25.76 31.34 o 9 9 1 0.04 -0.47 35.94 o 10 9 1 126.73 127.80 68.45 o 11 9 1 3.28 -10.04 55.48 o -11 10 1 146.31 137.17 65.50 o -10 10 1 319.32 314.41 75.78 o -9 10 1 819.59 855.47 96.37 o -8 10 1 3826.10 4178.08 104.04 o -7 10 1 3311.08 3590.48 84.87 o -6 10 1 1126.82 991.19 42.25 o -5 10 1 482.93 388.90 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