#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/04/2200435.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_2200435_Fobs loop_ _publ_author_name 'Sailaja, Sunkari' 'Rajasekharan, M. V.' _publ_section_title ; A one-dimensional coordination polymer with alternating CeN~3~O~6~ and SrNO~7~ polyhedra ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m341 _journal_page_last m343 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 96.032 _cell_angle_beta 103.545 _cell_angle_gamma 113.191 _cell_length_a 11.2061 _cell_length_b 12.8109 _cell_length_c 16.2078 _exptl_crystal_F_000 1048.00 _reflns_d_resolution_high 0.8293 _[local]_cod_data_source_file ci6024Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ce-Sr in p-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 399.15 _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 2 0 0 7431.03 5305.45 51.82 o 3 0 0 4286.82 3091.80 49.45 o 4 0 0 2406.82 1526.17 45.64 o 5 0 0 12479.34 10622.20 102.93 o 6 0 0 1159.34 1195.97 58.95 o 7 0 0 131.28 134.31 58.84 o 8 0 0 806.28 874.93 83.92 o 9 0 0 2294.44 2095.98 100.32 o 10 0 0 377.40 270.88 89.03 o 11 0 0 126.53 169.97 100.67 o -12 1 0 253.69 0.00 107.69 o -11 1 0 906.79 715.66 105.90 o -10 1 0 210.12 212.76 82.13 o -9 1 0 1959.36 1271.45 91.05 o -8 1 0 5855.41 3496.75 98.06 o -7 1 0 1192.51 909.76 63.95 o -6 1 0 11746.33 10101.83 110.30 o -5 1 0 85.41 33.04 41.13 o -4 1 0 91.79 57.53 36.97 o -3 1 0 8400.31 10215.93 80.59 o -2 1 0 659.91 605.00 26.03 o -1 1 0 20826.83 17674.07 57.53 o 0 1 0 990.48 275.04 13.43 o 1 1 0 11013.11 10513.44 58.00 o 2 1 0 24910.94 22081.41 105.79 o 3 1 0 2329.33 1460.44 43.62 o 4 1 0 2524.61 2959.62 58.36 o 5 1 0 652.85 774.73 47.78 o 6 1 0 7040.27 7503.90 108.04 o 7 1 0 718.17 499.69 71.20 o 8 1 0 2890.23 2943.93 109.71 o 9 1 0 1424.96 1012.22 95.21 o 10 1 0 361.85 499.81 97.35 o 11 1 0 560.85 519.54 112.20 o -12 2 0 289.53 245.92 101.39 o -11 2 0 590.93 434.32 100.08 o -10 2 0 242.48 217.04 86.89 o -9 2 0 3320.96 3055.90 111.25 o -8 2 0 982.08 1021.84 73.46 o -7 2 0 190.35 175.20 57.77 o -6 2 0 1545.81 1628.27 60.98 o -5 2 0 17715.48 21275.90 143.58 o -4 2 0 2.69 14.14 35.66 o -3 2 0 534.02 477.58 36.37 o -2 2 0 1405.61 2202.13 36.25 o -1 2 0 3355.89 5102.08 43.03 o 0 2 0 40050.84 41194.17 113.87 o 1 2 0 98.38 237.48 32.81 o 2 2 0 31641.91 33781.44 143.70 o 3 2 0 25321.75 31557.09 159.51 o 4 2 0 2261.15 2844.09 62.28 o 5 2 0 877.00 1069.74 55.98 o 6 2 0 481.25 523.58 64.54 o 7 2 0 12.60 77.50 74.64 o 8 2 0 2169.79 2259.89 107.09 o 9 2 0 3846.09 3750.64 128.96 o 10 2 0 127.47 137.64 99.72 o -12 3 0 407.17 123.26 104.60 o -11 3 0 420.44 541.53 97.23 o -10 3 0 2.18 107.57 84.03 o -9 3 0 8.61 0.00 78.57 o -8 3 0 7361.23 9199.20 130.51 o -7 3 0 121.81 135.62 52.77 o -6 3 0 9822.09 12578.17 118.27 o -5 3 0 7291.17 7801.52 86.41 o -4 3 0 852.03 1276.20 43.03 o -3 3 0 8696.43 9203.24 78.92 o -2 3 0 2714.84 3143.62 48.14 o -1 3 0 172.50 102.34 31.74 o 0 3 0 448.84 242.00 33.88 o 1 3 0 1832.68 1606.76 42.08 o 2 3 0 4358.74 5196.70 65.97 o 3 3 0 22952.24 25312.64 157.61 o 4 3 0 1776.71 2375.07 66.80 o 5 3 0 514.11 404.84 58.36 o 6 3 0 1703.04 2053.20 82.25 o 7 3 0 654.32 646.84 86.17 o 8 3 0 627.94 624.25 90.10 o 9 3 0 185.61 276.23 90.45 o 10 3 0 290.09 321.40 106.62 o -12 4 0 25.63 165.22 100.67 o -11 4 0 1400.80 954.09 106.38 o -10 4 0 165.19 203.01 86.17 o -9 4 0 2111.20 2295.79 104.36 o -8 4 0 184.44 188.63 64.54 o -7 4 0 232.32 292.52 56.70 o -6 4 0 2730.24 3035.93 70.25 o -5 4 0 9329.42 11905.18 113.16 o -4 4 0 380.00 339.35 39.22 o -3 4 0 1232.59 799.69 39.22 o -2 4 0 1098.05 742.64 36.61 o -1 4 0 1378.02 2230.89 45.40 o 0 4 0 3023.10 3121.16 51.59 o 1 4 0 1006.07 1201.92 43.38 o 2 4 0 7806.99 9893.23 94.61 o 3 4 0 4892.46 5435.37 83.80 o 4 4 0 1747.90 1940.99 69.30 o 5 4 0 603.89 683.80 67.51 o 6 4 0 43.88 207.41 77.38 o 7 4 0 2465.03 2589.97 111.73 o 8 4 0 441.38 452.03 93.78 o 9 4 0 1438.72 1307.23 116.84 o -13 5 0 302.38 0.00 117.08 o -12 5 0 763.48 781.39 115.65 o -11 5 0 2257.65 2916.95 125.52 o -10 5 0 26.56 0.00 84.75 o -9 5 0 2.84 0.00 79.87 o -8 5 0 876.67 1169.59 73.93 o -7 5 0 27.28 148.10 53.61 o -6 5 0 6863.66 8957.56 105.07 o -5 5 0 1413.67 1367.61 53.13 o -4 5 0 2513.54 2294.01 56.10 o -3 5 0 7553.42 8233.94 80.94 o -2 5 0 538.48 410.90 37.56 o -1 5 0 449.21 595.73 36.85 o 0 5 0 838.40 893.95 42.20 o 1 5 0 12631.81 13914.75 120.41 o 2 5 0 3194.75 3284.35 70.60 o 3 5 0 2543.67 2512.71 72.74 o 4 5 0 3221.07 3409.99 88.43 o 5 5 0 23.49 0.00 73.46 o 6 5 0 5937.12 7047.00 146.91 o 7 5 0 168.95 228.69 84.75 o 8 5 0 50.12 0.00 97.11 o 9 5 0 301.08 104.00 107.93 o -13 6 0 22.46 0.00 116.48 o -12 6 0 10.96 74.64 103.77 o -11 6 0 1126.06 1046.68 107.93 o -10 6 0 2221.37 2816.04 115.18 o -9 6 0 1440.67 1684.85 99.61 o -8 6 0 17.07 89.86 69.89 o -7 6 0 99.79 60.38 62.76 o -6 6 0 2620.67 2708.00 72.03 o -5 6 0 23563.58 26258.88 176.03 o -4 6 0 9.96 0.00 45.64 o -3 6 0 574.97 553.89 44.33 o -2 6 0 16715.31 17916.90 132.29 o -1 6 0 1413.84 1469.83 50.87 o 0 6 0 6398.03 7107.14 87.36 o 1 6 0 521.08 624.14 49.45 o 2 6 0 652.02 553.65 59.55 o 3 6 0 2091.58 2483.11 81.30 o 4 6 0 825.67 1081.27 78.21 o 5 6 0 382.61 469.50 83.56 o 6 6 0 75.19 68.34 83.80 o 7 6 0 1461.81 1709.57 110.18 o 8 6 0 180.55 221.56 103.29 o -13 7 0 534.35 608.33 124.92 o -12 7 0 1313.22 1076.76 118.27 o -11 7 0 2418.58 1932.08 117.91 o -10 7 0 12.98 46.36 83.32 o -9 7 0 80.16 96.04 82.49 o -8 7 0 4379.36 5299.27 111.02 o -7 7 0 11.63 0.00 66.68 o -6 7 0 623.39 677.15 60.02 o -5 7 0 996.16 1018.87 58.36 o -4 7 0 831.18 842.01 52.89 o -3 7 0 12947.08 13449.77 128.96 o -2 7 0 4762.08 4980.01 79.28 o -1 7 0 2047.25 2256.33 64.66 o 0 7 0 340.13 282.29 49.56 o 1 7 0 2033.22 2292.46 72.50 o 2 7 0 257.40 341.84 64.30 o 3 7 0 507.84 591.69 81.78 o 4 7 0 3036.47 3158.24 109.23 o 5 7 0 448.93 508.72 85.70 o 6 7 0 1086.44 1222.84 107.09 o 7 7 0 7.96 0.00 101.63 o -13 8 0 0.94 64.18 114.58 o -12 8 0 45.10 148.93 105.07 o -11 8 0 1045.07 1372.84 112.44 o -10 8 0 2933.47 3173.22 123.85 o -9 8 0 294.46 340.42 83.32 o -8 8 0 697.49 982.74 87.12 o -7 8 0 3824.30 4056.35 99.84 o -6 8 0 2507.04 2575.35 81.42 o -5 8 0 2625.82 2637.75 77.14 o -4 8 0 761.45 966.69 60.26 o -3 8 0 93.18 89.15 56.22 o -2 8 0 14470.21 15160.05 147.27 o -1 8 0 1959.51 2329.43 72.03 o 0 8 0 1914.16 1937.90 73.46 o 1 8 0 1873.09 1769.48 77.85 o 2 8 0 1664.24 1524.15 91.05 o 3 8 0 2452.66 2657.01 108.28 o 4 8 0 3335.00 3637.13 120.29 o 5 8 0 1.43 0.00 85.82 o 6 8 0 20.98 140.97 93.78 o 7 8 0 1332.79 1486.94 127.77 o -12 9 0 277.66 50.75 110.18 o -11 9 0 177.13 149.41 97.70 o -10 9 0 481.27 616.17 96.04 o -9 9 0 3.46 19.37 82.25 o -8 9 0 4188.15 4626.29 123.26 o -7 9 0 381.08 368.35 83.56 o -6 9 0 69.69 48.73 70.96 o -5 9 0 1907.48 1721.81 76.66 o -4 9 0 1662.04 1441.66 73.93 o -3 9 0 4518.16 4052.67 91.05 o -2 9 0 3613.38 3607.89 88.43 o -1 9 0 1874.49 1837.11 80.23 o 0 9 0 83.62 186.73 72.03 o 1 9 0 3979.50 4139.31 114.46 o 2 9 0 500.14 292.04 84.63 o 3 9 0 340.15 322.94 87.72 o 4 9 0 1965.07 1997.81 114.34 o 5 9 0 218.83 396.87 95.21 o 6 9 0 710.65 833.69 116.84 o -12 10 0 41.52 82.25 106.26 o -11 10 0 2566.07 3155.98 133.48 o -10 10 0 1198.77 1322.32 108.04 o -9 10 0 4.63 45.17 83.92 o -8 10 0 696.43 743.95 87.84 o -7 10 0 6902.43 7411.42 143.58 o -6 10 0 27.07 122.19 75.60 o -5 10 0 7059.26 7337.85 134.07 o -4 10 0 649.94 739.31 77.62 o -3 10 0 51.28 58.36 73.81 o -2 10 0 5650.11 4918.44 119.57 o -1 10 0 841.40 725.17 86.05 o 0 10 0 4149.47 4409.96 115.77 o 1 10 0 372.65 168.19 79.28 o 2 10 0 1113.83 1211.43 99.84 o 3 10 0 1453.26 1439.76 107.81 o 4 10 0 402.84 404.60 100.56 o 5 10 0 136.15 95.33 103.88 o -12 11 0 112.00 91.05 111.73 o -11 11 0 237.83 475.56 101.86 o -10 11 0 262.50 118.27 100.32 o -9 11 0 791.61 712.69 100.08 o -8 11 0 2906.44 3227.65 118.86 o -7 11 0 116.22 0.00 84.87 o -6 11 0 19.67 0.00 79.99 o -5 11 0 3949.38 3785.23 113.27 o -4 11 0 4596.09 4236.78 114.94 o -3 11 0 659.59 745.49 83.80 o -2 11 0 60.83 106.26 75.95 o -1 11 0 2085.62 2026.21 101.98 o 0 11 0 62.80 0.00 80.47 o 1 11 0 5440.58 5220.71 140.37 o 2 11 0 262.75 125.52 96.40 o 3 11 0 122.51 14.74 100.32 o -11 12 0 813.87 821.33 119.22 o -10 12 0 1261.27 1511.43 120.88 o -9 12 0 61.07 35.18 92.59 o -8 12 0 155.87 292.16 87.96 o -7 12 0 3991.24 4110.43 128.13 o -6 12 0 32.41 0.00 80.11 o -5 12 0 4802.95 4655.29 126.82 o -4 12 0 2278.90 2283.31 101.27 o -3 12 0 118.00 76.55 78.09 o -2 12 0 5568.88 5098.28 138.71 o -1 12 0 821.37 932.10 94.14 o 0 12 0 349.10 175.20 92.71 o 1 12 0 1145.90 1080.32 109.71 o 2 12 0 578.42 648.86 109.35 o -10 13 0 1115.26 1292.01 123.85 o -9 13 0 623.17 821.21 106.26 o -8 13 0 2084.15 1959.18 119.81 o -7 13 0 3.77 34.83 90.33 o -6 13 0 58.80 56.22 87.12 o -5 13 0 1218.49 1150.33 102.46 o -4 13 0 989.39 880.52 94.38 o -3 13 0 63.91 76.66 85.46 o -2 13 0 3.68 102.93 85.34 o -1 13 0 1674.09 1487.66 117.91 o 0 13 0 817.55 808.85 103.29 o 1 13 0 860.24 834.76 114.82 o -9 14 0 185.59 234.27 107.09 o -8 14 0 250.67 357.29 101.98 o -7 14 0 2846.36 2397.18 130.03 o -6 14 0 528.52 438.24 101.86 o -5 14 0 1035.16 941.73 108.52 o -4 14 0 3541.42 2668.77 136.21 o -3 14 0 6.90 0.00 93.66 o -2 14 0 3020.34 2416.67 131.58 o -1 14 0 292.83 291.09 104.72 o -7 15 0 87.31 261.14 101.63 o -6 15 0 113.27 54.44 106.97 o -5 15 0 1505.72 1089.71 121.24 o 4 -15 1 167.95 184.23 100.91 o 5 -15 1 158.61 246.16 105.90 o 6 -15 1 1274.86 1086.62 121.12 o 7 -15 1 1137.70 1102.55 117.91 o 1 -14 1 215.10 310.23 96.99 o 2 -14 1 1270.05 919.62 111.85 o 3 -14 1 980.96 776.40 104.36 o 4 -14 1 1.18 14.62 97.11 o 5 -14 1 1416.24 989.75 118.27 o 6 -14 1 600.70 325.44 103.17 o 7 -14 1 210.97 78.57 101.03 o 8 -14 1 341.30 214.07 107.81 o 9 -14 1 1245.36 0.00 107.33 o -1 -13 1 665.61 444.89 108.28 o 0 -13 1 17.76 0.00 95.44 o 1 -13 1 1796.37 1558.38 112.92 o 2 -13 1 921.82 645.17 100.08 o 3 -13 1 4321.00 3772.27 126.94 o 4 -13 1 306.08 396.04 85.94 o 5 -13 1 86.15 72.98 86.89 o 6 -13 1 4389.32 3883.65 135.62 o 7 -13 1 652.49 429.09 95.92 o 8 -13 1 1283.96 1222.48 110.42 o 9 -13 1 40.69 0.00 104.48 o 10 -13 1 421.89 389.51 106.86 o -2 -12 1 924.23 946.72 111.02 o -1 -12 1 436.00 616.77 96.28 o 0 -12 1 3631.08 3335.94 127.42 o 1 -12 1 96.76 79.99 83.08 o 2 -12 1 765.22 585.15 91.52 o 3 -12 1 654.87 591.92 87.48 o 4 -12 1 49.99 0.00 79.16 o 5 -12 1 4299.41 4220.61 124.57 o 6 -12 1 630.86 520.97 89.26 o 7 -12 1 84.72 138.00 82.85 o 8 -12 1 193.92 157.85 93.07 o 9 -12 1 2830.74 2861.09 128.37 o 10 -12 1 99.62 149.05 101.39 o 11 -12 1 28.96 0.00 109.59 o -4 -11 1 19.39 0.00 99.13 o -3 -11 1 1314.36 1330.05 116.96 o -2 -11 1 530.60 534.52 92.00 o -1 -11 1 148.39 151.31 87.48 o 0 -11 1 658.21 612.73 85.94 o 1 -11 1 6967.35 6298.65 138.23 o 2 -11 1 733.80 747.87 80.23 o 3 -11 1 3314.05 3164.66 108.64 o 4 -11 1 398.51 327.82 78.69 o 5 -11 1 12.55 121.83 75.60 o 6 -11 1 4324.98 4121.49 123.61 o 7 -11 1 39.63 89.50 77.85 o 8 -11 1 845.99 847.95 96.99 o 9 -11 1 88.58 141.56 90.10 o 10 -11 1 342.86 549.61 97.70 o 11 -11 1 1467.13 1863.61 128.13 o 12 -11 1 458.48 336.73 121.59 o -5 -10 1 1429.91 1316.97 126.71 o -4 -10 1 128.47 294.06 91.17 o -3 -10 1 1465.11 1529.26 105.07 o -2 -10 1 2556.18 2499.40 111.13 o -1 -10 1 113.51 74.29 75.60 o 0 -10 1 4297.13 4376.68 117.20 o 1 -10 1 288.29 285.03 76.31 o 2 -10 1 326.18 244.85 77.26 o 3 -10 1 2515.98 2554.31 96.75 o 4 -10 1 5065.20 4726.60 114.58 o 5 -10 1 887.11 1113.13 84.63 o 6 -10 1 158.61 75.48 79.28 o 7 -10 1 507.84 323.89 83.44 o 8 -10 1 3886.03 4471.41 124.33 o 9 -10 1 2515.40 2872.26 115.06 o 10 -10 1 10.86 0.00 90.81 o 11 -10 1 28.04 0.00 102.10 o 12 -10 1 580.29 339.47 117.79 o -6 -9 1 1206.46 1452.12 124.33 o -5 -9 1 8.06 0.00 93.90 o -4 -9 1 261.16 281.58 90.81 o -3 -9 1 3937.91 4267.80 126.82 o -2 -9 1 1111.31 1188.49 91.28 o -1 -9 1 464.28 423.02 78.80 o 0 -9 1 11.44 65.02 66.68 o 1 -9 1 7769.42 7370.42 113.87 o 2 -9 1 2684.47 2696.11 81.42 o 3 -9 1 4634.79 5040.16 97.23 o 4 -9 1 575.62 503.14 61.45 o 5 -9 1 170.92 228.81 61.69 o 6 -9 1 4072.63 4213.48 100.91 o 7 -9 1 392.23 403.17 80.23 o 8 -9 1 83.62 0.00 80.94 o 9 -9 1 2571.50 2707.40 113.63 o 10 -9 1 2050.00 2294.72 114.82 o 11 -9 1 525.69 499.45 100.67 o 12 -9 1 438.66 290.14 112.92 o -7 -8 1 196.74 183.40 112.32 o -6 -8 1 8.18 174.72 93.31 o -5 -8 1 1392.42 1403.86 106.38 o -4 -8 1 507.77 423.74 85.94 o -3 -8 1 2486.29 2515.92 103.41 o -2 -8 1 2834.46 3085.85 100.67 o -1 -8 1 1153.10 980.24 70.01 o 0 -8 1 8355.87 8519.08 115.29 o 1 -8 1 35.99 142.87 50.87 o 2 -8 1 197.02 258.64 52.89 o 3 -8 1 8230.75 8362.42 107.81 o 4 -8 1 3934.96 3781.19 81.78 o 5 -8 1 12.28 0.00 56.82 o 6 -8 1 917.57 1030.76 69.41 o 7 -8 1 4538.04 4525.37 105.79 o 8 -8 1 2351.65 3140.41 108.28 o 9 -8 1 3129.45 4007.97 121.59 o 10 -8 1 8.25 46.36 84.03 o 11 -8 1 4.89 0.00 97.23 o 12 -8 1 2159.36 2826.03 144.30 o -8 -7 1 1422.04 1327.91 131.10 o -7 -7 1 101.49 52.42 104.24 o -6 -7 1 781.61 1019.58 101.74 o -5 -7 1 1111.66 1293.56 96.28 o -4 -7 1 1125.37 917.01 88.55 o -3 -7 1 2823.40 2928.01 91.76 o -2 -7 1 3854.44 4052.07 92.00 o -1 -7 1 44.18 0.00 55.98 o 0 -7 1 816.19 791.73 53.37 o 1 -7 1 20142.11 20964.25 157.49 o 2 -7 1 1608.89 1626.60 58.60 o 3 -7 1 9991.22 10580.24 108.04 o 4 -7 1 3662.04 4014.87 75.36 o 5 -7 1 1647.22 1529.26 62.05 o 6 -7 1 8004.55 9240.92 118.50 o 7 -7 1 550.36 473.30 68.94 o 8 -7 1 74.15 0.00 77.50 o 9 -7 1 2664.52 3429.12 112.92 o 10 -7 1 2319.75 2937.04 118.50 o 11 -7 1 1257.59 1173.98 111.13 o 12 -7 1 193.43 134.31 107.09 o -8 -6 1 237.82 236.89 103.05 o -7 -6 1 581.93 652.66 96.99 o -6 -6 1 311.57 551.39 86.53 o -5 -6 1 5057.06 5922.70 132.41 o -4 -6 1 573.71 697.12 70.01 o -3 -6 1 457.92 454.88 62.64 o -2 -6 1 1777.21 2037.51 67.87 o -1 -6 1 46.33 8.08 48.50 o 0 -6 1 15586.69 15829.83 131.58 o 1 -6 1 709.07 663.00 45.05 o 2 -6 1 1212.82 1329.57 49.09 o 3 -6 1 2231.11 2613.15 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