#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/30/2203056.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_2203056_Fobs loop_ _publ_author_name 'Amini, Mostafa M.' 'Mirzaee, Mehdi' 'Ng, Seik Weng' _publ_section_title ; \m-Oxo-bis{diethoxy[salicylaldoximato(2--)]niobium(V)} ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m53 _journal_page_last m55 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 63.679 _cell_angle_beta 68.124 _cell_angle_gamma 79.095 _cell_length_a 10.8119 _cell_length_b 12.1443 _cell_length_c 12.2344 _exptl_crystal_F_000 660.00 _reflns_d_resolution_high 0.7939 _[local]_cod_data_source_file ci6314Isup2.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 185.41 _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 2606.94 2433.80 29.08 o 2 0 0 17894.74 18056.47 149.06 o 3 0 0 6630.09 6683.57 50.14 o 4 0 0 333.81 349.34 7.78 o 5 0 0 3.44 3.22 5.00 o 6 0 0 156.29 171.89 7.37 o 7 0 0 2522.30 2653.14 28.83 o 8 0 0 4395.50 4385.45 42.44 o 9 0 0 1115.61 1068.92 18.81 o 10 0 0 1818.80 1818.24 39.66 o 11 0 0 4.70 1.90 12.66 o 12 0 0 569.24 538.71 25.38 o -12 1 0 172.52 167.24 26.14 o -11 1 0 1406.24 1458.55 37.73 o -10 1 0 116.00 109.34 9.93 o -9 1 0 295.12 285.95 11.64 o -8 1 0 164.96 154.47 9.41 o -7 1 0 465.56 443.24 11.92 o -6 1 0 3242.91 3371.02 30.25 o -5 1 0 3.34 5.35 5.28 o -4 1 0 3350.11 3001.33 26.24 o -3 1 0 2656.93 2559.13 42.84 o -2 1 0 1134.23 1085.89 14.16 o -1 1 0 31325.13 29398.96 874.49 o 0 1 0 3101.18 3232.44 72.42 o 2 1 0 45.66 73.11 4.67 o 3 1 0 1571.31 1633.30 16.17 o 4 1 0 1853.21 2122.88 19.77 o 5 1 0 1463.61 1516.65 16.38 o 6 1 0 5381.80 5191.18 56.19 o 7 1 0 370.12 407.42 10.91 o 8 1 0 3452.55 3482.20 43.83 o 9 1 0 488.45 482.95 19.66 o 10 1 0 438.71 438.28 20.41 o 11 1 0 682.72 636.97 24.74 o 12 1 0 35.10 39.48 14.43 o -12 2 0 456.81 427.15 34.06 o -11 2 0 112.20 91.11 11.98 o -10 2 0 472.51 479.66 16.76 o -9 2 0 74.18 73.16 8.99 o -8 2 0 113.99 96.27 8.81 o -7 2 0 1611.32 1684.16 22.92 o -6 2 0 1810.47 1799.69 20.57 o -5 2 0 12570.18 12749.42 105.66 o -4 2 0 1.90 7.56 4.63 o -3 2 0 1330.54 1097.99 19.78 o -2 2 0 14904.18 15591.31 161.75 o -1 2 0 5297.41 5118.73 60.85 o 0 2 0 11636.20 12254.75 100.15 o 1 2 0 2269.31 2269.83 36.55 o 2 2 0 2026.14 1788.45 29.47 o 3 2 0 923.85 1046.81 12.46 o 4 2 0 3632.20 3396.48 28.53 o 5 2 0 2692.71 2442.39 22.15 o 6 2 0 348.72 379.01 9.61 o 7 2 0 6294.57 6090.57 61.56 o 8 2 0 248.83 253.48 14.54 o 9 2 0 862.90 901.25 25.03 o 10 2 0 247.11 244.99 16.49 o 11 2 0 3.97 -1.43 12.24 o 12 2 0 8.34 6.54 13.84 o -12 3 0 281.83 304.81 20.78 o -11 3 0 62.90 55.40 11.53 o -10 3 0 25.36 19.21 9.85 o -9 3 0 202.50 180.29 12.06 o -8 3 0 312.29 316.57 13.39 o -7 3 0 4654.17 4631.54 46.35 o -6 3 0 6891.74 6904.30 54.11 o -5 3 0 3807.21 3936.66 31.52 o -4 3 0 4434.71 4132.53 31.87 o -3 3 0 5358.04 5500.46 39.30 o -2 3 0 3792.51 3625.73 59.19 o -1 3 0 10812.41 10544.37 210.12 o 0 3 0 11364.70 11854.33 78.22 o 1 3 0 4373.19 4385.33 40.78 o 2 3 0 1210.61 1291.30 28.72 o 3 3 0 9393.45 8565.69 90.10 o 4 3 0 132.39 86.21 4.41 o 5 3 0 3314.53 3152.95 29.63 o 6 3 0 5054.73 5140.22 67.74 o 7 3 0 0.85 2.17 8.63 o 8 3 0 1376.60 1353.46 45.17 o 9 3 0 6.36 3.20 9.93 o 10 3 0 117.12 97.69 13.81 o 11 3 0 336.69 339.77 19.49 o 12 3 0 0.09 -2.00 13.98 o -11 4 0 199.23 170.39 13.86 o -10 4 0 309.03 308.34 15.39 o -9 4 0 319.58 331.69 14.83 o -8 4 0 2595.18 2497.97 35.10 o -7 4 0 1914.17 1945.57 33.70 o -6 4 0 3665.95 3694.63 37.68 o -5 4 0 2587.05 2460.39 23.16 o -4 4 0 931.77 1032.99 13.48 o -3 4 0 1332.20 1268.26 14.36 o -2 4 0 8249.28 8468.54 72.30 o -1 4 0 654.32 533.74 9.05 o 0 4 0 4163.23 4144.03 33.76 o 1 4 0 51.04 55.85 4.08 o 2 4 0 12632.88 12485.37 144.94 o 3 4 0 269.86 291.47 16.13 o 4 4 0 6369.91 6137.18 75.28 o 5 4 0 4719.75 4627.85 43.33 o 6 4 0 1968.50 1851.91 23.06 o 7 4 0 639.50 679.26 14.74 o 8 4 0 38.23 36.82 10.22 o 9 4 0 579.79 591.28 19.98 o 10 4 0 563.13 574.88 21.31 o 11 4 0 566.42 576.01 22.65 o -11 5 0 87.15 74.75 12.73 o -10 5 0 113.04 103.87 12.29 o -9 5 0 889.81 925.55 22.42 o -8 5 0 14.34 22.65 8.24 o -7 5 0 3141.31 3152.04 35.59 o -6 5 0 448.82 500.91 13.43 o -5 5 0 1408.89 1427.98 20.66 o -4 5 0 644.66 731.10 12.90 o -3 5 0 8478.00 8831.15 64.90 o -2 5 0 141.97 126.02 6.72 o -1 5 0 187.17 144.30 6.53 o 0 5 0 8415.86 7711.46 50.74 o 1 5 0 7558.87 7943.85 53.12 o 2 5 0 3501.35 3526.31 37.81 o 3 5 0 4896.70 4629.76 74.74 o 4 5 0 5.68 5.50 11.50 o 5 5 0 4.36 8.93 7.48 o 6 5 0 403.35 398.08 9.38 o 7 5 0 62.31 47.52 7.55 o 8 5 0 897.33 890.48 21.47 o 9 5 0 39.73 35.33 15.39 o 10 5 0 1820.75 1859.80 52.29 o 11 5 0 177.79 177.81 22.03 o -11 6 0 918.92 916.13 48.35 o -10 6 0 804.54 749.29 22.20 o -9 6 0 148.75 137.80 13.08 o -8 6 0 1446.03 1487.15 24.13 o -7 6 0 32.33 37.61 8.58 o -6 6 0 2.39 4.46 7.53 o -5 6 0 1229.86 1262.03 20.01 o -4 6 0 3408.52 3407.37 45.69 o -3 6 0 1181.38 1208.72 16.26 o -2 6 0 1518.45 1411.59 16.97 o -1 6 0 8803.56 8822.06 64.07 o 0 6 0 2448.09 2381.30 20.06 o 1 6 0 10793.73 10912.48 118.67 o 2 6 0 2022.07 2071.52 22.87 o 3 6 0 613.83 564.20 14.98 o 4 6 0 86.71 90.33 14.99 o 5 6 0 24.76 21.34 13.41 o 6 6 0 428.84 443.11 22.81 o 7 6 0 488.70 491.47 15.90 o 8 6 0 648.18 666.65 26.12 o 9 6 0 1962.68 2010.77 50.95 o 10 6 0 1.31 1.47 15.53 o 11 6 0 589.19 580.05 31.16 o -10 7 0 443.18 460.85 19.16 o -9 7 0 328.64 310.72 16.21 o -8 7 0 2.85 -2.21 8.85 o -7 7 0 26.90 8.29 8.62 o -6 7 0 105.34 107.41 9.60 o -5 7 0 2985.22 2903.35 38.13 o -4 7 0 728.77 735.15 15.39 o -3 7 0 3641.30 3730.66 37.25 o -2 7 0 3397.09 3249.25 32.91 o -1 7 0 36.98 36.13 6.74 o 0 7 0 6345.72 6192.90 48.39 o 1 7 0 693.87 668.57 14.42 o 2 7 0 273.13 263.83 8.37 o 3 7 0 2.19 9.23 5.17 o 4 7 0 469.52 456.39 22.73 o 5 7 0 2518.34 2430.24 52.13 o 6 7 0 733.95 758.55 29.40 o 7 7 0 2176.44 2210.40 35.88 o 8 7 0 1830.78 1797.27 43.99 o 9 7 0 193.88 160.19 17.67 o 10 7 0 499.09 476.75 25.98 o -9 8 0 62.77 28.94 12.01 o -8 8 0 126.71 116.14 12.70 o -7 8 0 201.12 228.79 13.79 o -6 8 0 2882.82 2795.97 38.73 o -5 8 0 29.39 42.09 9.20 o -4 8 0 5164.97 5133.98 49.05 o -3 8 0 74.17 72.80 8.29 o -2 8 0 219.48 222.70 9.69 o -1 8 0 636.20 648.00 13.26 o 0 8 0 31.59 33.27 7.96 o 1 8 0 114.23 103.38 8.75 o 2 8 0 39.06 50.56 7.58 o 3 8 0 2020.28 2079.70 27.22 o 4 8 0 3522.42 3681.64 42.88 o 5 8 0 92.59 117.04 17.36 o 6 8 0 2904.52 2846.30 60.50 o 7 8 0 1047.49 1098.09 37.22 o 8 8 0 245.13 270.80 17.45 o 9 8 0 93.59 89.64 15.49 o 10 8 0 1.50 -1.23 14.14 o -9 9 0 12.00 2.08 20.39 o -8 9 0 219.00 215.97 14.95 o -7 9 0 1271.94 1272.86 26.55 o -6 9 0 532.28 547.53 18.20 o -5 9 0 3146.23 3198.98 43.36 o -4 9 0 0.54 3.42 8.73 o -3 9 0 467.03 476.30 13.35 o -2 9 0 31.36 31.16 7.51 o -1 9 0 77.55 65.43 11.09 o 0 9 0 132.60 119.89 11.90 o 1 9 0 33.95 34.58 8.23 o 2 9 0 948.89 972.42 15.77 o 3 9 0 507.26 513.18 16.81 o 4 9 0 742.61 760.90 19.66 o 5 9 0 1542.05 1689.76 45.91 o 6 9 0 36.26 47.48 16.94 o 7 9 0 827.08 836.58 34.52 o 9 9 0 13.22 9.61 13.02 o -8 10 0 270.04 227.28 15.91 o -7 10 0 727.18 651.53 20.87 o -6 10 0 2113.04 2033.38 33.81 o -5 10 0 131.56 137.93 12.43 o -4 10 0 722.50 719.79 16.89 o -3 10 0 22.09 13.46 7.98 o -2 10 0 150.05 159.77 14.53 o -1 10 0 970.01 946.45 25.55 o 0 10 0 21.10 31.03 10.89 o 1 10 0 3637.77 3801.17 57.39 o 2 10 0 608.25 628.22 16.00 o 3 10 0 1126.37 1083.92 19.85 o 4 10 0 620.83 626.99 19.90 o 5 10 0 618.38 573.02 28.91 o 6 10 0 370.27 382.33 26.44 o 7 10 0 82.40 80.53 19.80 o -7 11 0 266.86 222.76 18.53 o -6 11 0 440.38 404.13 17.56 o -5 11 0 66.26 69.23 11.59 o -4 11 0 2.19 -3.31 8.52 o -3 11 0 494.65 508.06 22.29 o -2 11 0 52.67 45.79 12.85 o -1 11 0 1077.16 1096.37 28.82 o 0 11 0 1479.26 1517.71 46.08 o 1 11 0 136.04 141.87 13.59 o 2 11 0 1174.21 1193.67 28.00 o 3 11 0 69.20 58.72 11.59 o 4 11 0 66.85 61.81 11.26 o 5 11 0 19.04 22.49 10.20 o 6 11 0 0.51 -1.97 9.73 o 7 11 0 333.51 361.65 29.09 o -5 12 0 3.14 -3.58 19.22 o -4 12 0 362.31 335.20 29.14 o -3 12 0 25.28 33.80 14.36 o -2 12 0 1197.94 1311.58 34.44 o -1 12 0 79.21 82.52 14.46 o 0 12 0 1085.79 1109.06 29.37 o 1 12 0 816.24 821.65 24.28 o 2 12 0 9.68 8.13 15.09 o 3 12 0 0.40 -6.13 10.24 o 4 12 0 0.67 -4.46 10.78 o 5 12 0 320.73 296.46 15.98 o 6 12 0 617.67 654.84 20.40 o -3 13 0 660.82 650.54 38.38 o -2 13 0 0.84 6.28 13.46 o -1 13 0 982.04 1027.89 30.43 o 0 13 0 86.10 72.85 14.55 o 1 13 0 15.14 5.54 16.47 o 2 13 0 5.07 0.42 15.28 o 3 13 0 57.63 52.45 16.75 o 1 -13 1 4.95 14.91 18.65 o 2 -13 1 980.03 960.93 42.71 o -5 -12 1 90.07 75.32 12.29 o -4 -12 1 2.57 -2.22 13.53 o -3 -12 1 12.34 6.01 14.04 o -2 -12 1 444.17 426.67 25.69 o -1 -12 1 282.08 273.35 23.21 o 0 -12 1 521.11 532.06 24.54 o 1 -12 1 1373.56 1405.20 39.25 o 2 -12 1 38.36 44.68 13.88 o 3 -12 1 493.70 488.55 23.07 o 4 -12 1 8.47 0.89 13.72 o -6 -11 1 8.04 0.27 19.02 o -5 -11 1 113.42 99.90 21.26 o -4 -11 1 56.02 40.61 10.96 o -3 -11 1 789.35 772.72 29.18 o -2 -11 1 4.62 7.01 14.04 o -1 -11 1 2577.33 2692.09 44.97 o 0 -11 1 903.99 951.49 25.97 o 1 -11 1 278.26 279.07 17.13 o 2 -11 1 286.28 289.82 18.04 o 3 -11 1 12.07 7.41 12.22 o 4 -11 1 45.89 32.66 13.23 o 5 -11 1 2.55 4.22 12.49 o 6 -11 1 129.22 127.98 13.47 o -6 -10 1 420.45 411.64 27.48 o -5 -10 1 815.94 893.27 35.64 o -4 -10 1 1757.51 1619.66 49.47 o -3 -10 1 313.00 282.80 14.63 o -2 -10 1 3109.15 3230.95 69.36 o -1 -10 1 10.30 16.54 10.07 o 0 -10 1 841.15 846.42 23.26 o 1 -10 1 92.04 92.74 12.61 o 2 -10 1 1.58 -6.22 10.28 o 3 -10 1 511.92 501.05 21.16 o 4 -10 1 120.56 114.10 10.09 o 5 -10 1 1187.76 1165.99 24.63 o 6 -10 1 569.92 578.41 19.21 o 7 -10 1 347.68 345.28 16.94 o 8 -10 1 682.91 623.10 26.85 o -6 -9 1 2091.24 2169.65 53.99 o -5 -9 1 949.59 1010.66 36.28 o -4 -9 1 486.75 555.81 16.94 o -3 -9 1 299.56 282.70 13.63 o -2 -9 1 103.45 110.23 9.18 o -1 -9 1 14.47 11.12 9.25 o 0 -9 1 199.48 197.46 13.21 o 1 -9 1 120.95 124.68 12.75 o 2 -9 1 638.95 648.16 21.89 o 3 -9 1 338.95 329.42 11.91 o 4 -9 1 1402.26 1379.51 22.08 o 5 -9 1 22.90 19.64 9.54 o 6 -9 1 861.21 854.93 21.43 o 7 -9 1 285.84 266.69 15.08 o 8 -9 1 294.79 294.39 16.05 o 9 -9 1 46.95 36.00 23.38 o -9 -8 1 2.44 1.51 13.89 o -6 -8 1 23.67 19.99 15.70 o -5 -8 1 1912.91 1911.12 47.68 o -4 -8 1 1596.04 1762.66 44.93 o -3 -8 1 6.31 15.24 8.35 o -2 -8 1 528.10 566.68 13.55 o -1 -8 1 549.58 557.33 14.05 o 0 -8 1 1657.22 1648.74 30.81 o 1 -8 1 150.17 143.30 12.48 o 2 -8 1 2256.10 2250.66 26.50 o 3 -8 1 2311.50 2296.50 27.68 o 4 -8 1 160.02 178.77 10.11 o 5 -8 1 907.18 876.54 20.09 o 6 -8 1 825.42 798.60 20.17 o 7 -8 1 149.29 152.86 12.49 o 8 -8 1 9.42 1.43 10.29 o 9 -8 1 2.59 -1.84 10.65 o -10 -7 1 0.14 -1.89 15.49 o -9 -7 1 591.59 633.89 27.02 o -8 -7 1 437.33 457.12 21.36 o -6 -7 1 600.15 585.06 27.49 o -5 -7 1 92.34 83.92 15.87 o -4 -7 1 526.45 465.81 23.74 o -3 -7 1 5.85 3.77 12.90 o -2 -7 1 1184.89 1177.72 16.14 o -1 -7 1 4265.38 4287.95 45.96 o 0 -7 1 35.19 37.37 7.66 o 1 -7 1 6051.84 6139.97 52.64 o 2 -7 1 1032.58 1014.58 16.31 o 3 -7 1 3505.70 3391.05 34.75 o 4 -7 1 834.06 886.09 16.63 o 5 -7 1 0.09 -0.65 7.25 o 6 -7 1 10.56 11.40 8.85 o 7 -7 1 8.21 3.54 9.00 o 8 -7 1 508.69 529.41 18.14 o 9 -7 1 1004.82 971.54 24.28 o 10 -7 1 240.41 218.93 17.96 o -10 -6 1 864.76 871.49 34.69 o -9 -6 1 67.41 73.19 16.10 o -8 -6 1 755.00 737.08 26.82 o -7 -6 1 179.35 170.49 14.53 o -6 -6 1 102.62 104.14 16.56 o -5 -6 1 55.02 37.17 13.99 o -4 -6 1 1.37 0.56 12.23 o -3 -6 1 2417.62 2411.90 49.35 o -2 -6 1 3410.18 3355.50 37.61 o -1 -6 1 1850.87 1800.57 18.08 o 0 -6 1 7921.76 7745.83 79.05 o 1 -6 1 18.40 23.47 6.08 o 2 -6 1 5911.38 5807.16 50.41 o 3 -6 1 464.44 428.94 11.38 o 4 -6 1 118.43 113.66 7.69 o 5 -6 1 622.57 555.61 12.39 o 6 -6 1 6.91 7.42 7.36 o 7 -6 1 918.98 936.02 18.64 o 8 -6 1 467.86 485.55 15.21 o 9 -6 1 2146.55 2183.70 35.46 o 10 -6 1 1188.58 1147.33 26.76 o 11 -6 1 135.69 117.68 27.51 o -11 -5 1 624.31 637.49 33.32 o -10 -5 1 26.53 33.04 16.55 o -9 -5 1 798.73 792.94 30.79 o -8 -5 1 73.71 73.42 14.78 o -7 -5 1 102.72 93.34 13.34 o -6 -5 1 711.48 656.65 16.73 o -5 -5 1 361.67 365.25 20.43 o -4 -5 1 1585.53 1610.90 37.81 o -3 -5 1 324.22 369.08 19.29 o -2 -5 1 7593.07 7497.01 88.66 o -1 -5 1 4284.46 3867.25 43.01 o 0 -5 1 2838.95 2787.14 22.09 o 1 -5 1 3583.00 3287.60 28.05 o 2 -5 1 503.65 533.19 10.21 o 3 -5 1 639.85 658.82 11.77 o 4 -5 1 1344.71 1472.24 18.28 o 5 -5 1 1473.94 1496.23 22.72 o 6 -5 1 1619.97 1538.45 22.18 o 7 -5 1 3.50 10.31 8.77 o 8 -5 1 2777.38 2715.32 33.35 o 9 -5 1 263.80 256.48 13.90 o 10 -5 1 933.41 930.36 23.57 o 11 -5 1 22.19 15.23 11.82 o -11 -4 1 472.40 444.16 30.07 o -10 -4 1 259.02 247.75 22.81 o -9 -4 1 6.60 5.74 10.35 o -8 -4 1 1333.32 1343.90 27.35 o -7 -4 1 1335.08 1295.08 25.10 o -6 -4 1 3805.95 3921.79 42.12 o -5 -4 1 7250.18 7217.43 65.23 o -4 -4 1 94.91 79.03 13.25 o -3 -4 1 11471.03 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734.89 710.96 43.23 o 3 5 15 202.07 197.91 17.87 o 4 5 15 976.13 949.25 25.29 o 5 5 15 1117.84 1020.67 26.12 o 6 5 15 0.41 3.30 20.09 o 7 5 15 830.28 829.34 47.32 o 3 6 15 1593.97 1542.86 31.57 o 4 6 15 181.66 177.87 15.01 o 5 6 15 270.82 251.58 15.74 o 6 6 15 231.35 230.63 30.42 o 3 7 15 1.27 1.89 21.91 o 4 7 15 708.37 648.70 21.64 o 5 7 15 124.89 111.45 13.19 o 3 8 15 306.34 277.03 31.73 o 4 8 15 33.32 33.90 23.62 o 6 9 15 591.92 573.95 39.33 o