#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/06/2230609.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_2230609_Fobs loop_ _publ_author_name 'Sheikhshoaie, Iran' 'Langer, Vratislav' 'Yasrebi, Seyed Ali' _publ_section_title ; A new Mo^VI^ Schiff base complex: methanol[N'-(3-methoxy-2-oxidobenzylidene)benzohydrazidato]dioxidomolybdenum(VI) ; _journal_coeditor_code DN2692 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m839 _journal_page_last m840 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.993 _cell_angle_gamma 90.000 _cell_length_a 29.3998 _cell_length_b 8.5532 _cell_length_c 14.3910 _exptl_crystal_F_000 1728.00 _reflns_d_resolution_high 0.6559 _[local]_cod_data_source_file dn2692Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' i in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 876.49 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 24664.63 28502.70 2080.60 o 6 0 0 73104.55 78553.70 5369.96 o 8 0 0 5082.57 4593.61 301.42 o 10 0 0 8029.73 8349.33 395.85 o 12 0 0 39491.70 39212.23 1456.50 o 14 0 0 118467.21 133902.95 6325.41 o 16 0 0 8645.05 8504.57 300.06 o 18 0 0 28444.98 27930.92 947.95 o 20 0 0 30863.63 30731.20 1042.86 o 22 0 0 241.40 392.06 60.23 o 24 0 0 17689.02 18568.04 783.45 o 26 0 0 15095.41 16086.33 664.25 o 28 0 0 1246.24 899.11 107.97 o 30 0 0 5169.90 5448.57 283.34 o 32 0 0 6505.76 6689.50 477.89 o 34 0 0 715.22 471.81 171.42 o 36 0 0 4588.19 5094.20 846.58 o 38 0 0 3973.28 3612.13 340.03 o 40 0 0 83.37 -316.70 316.70 o 1 1 0 26501.82 23322.79 637.98 o 3 1 0 54607.57 49587.52 1746.82 o 5 1 0 87510.05 85232.46 2354.78 o 7 1 0 9157.31 8760.52 220.71 o 9 1 0 9075.72 8382.33 213.14 o 11 1 0 2191.25 2881.14 96.58 o 13 1 0 3886.18 3663.38 96.61 o 15 1 0 25738.43 24498.43 630.83 o 17 1 0 7669.17 7034.38 178.35 o 19 1 0 164.74 176.75 29.33 o 21 1 0 27169.58 27783.88 668.36 o 23 1 0 8227.00 7969.69 222.32 o 25 1 0 407.81 272.22 54.47 o 27 1 0 7933.78 7849.47 277.55 o 29 1 0 11261.32 11814.06 402.09 o 31 1 0 0.95 -82.97 85.35 o 33 1 0 3720.35 4062.98 193.31 o 35 1 0 4390.40 4750.49 385.21 o 37 1 0 56.95 -136.48 136.48 o 39 1 0 1841.31 1576.37 220.03 o 0 2 0 149133.45 134806.61 5174.37 o 2 2 0 3262.19 3067.02 84.17 o 4 2 0 701.36 589.70 24.78 o 6 2 0 12970.46 11146.88 309.83 o 8 2 0 414.78 337.15 21.85 o 10 2 0 5628.30 5331.26 157.87 o 12 2 0 1918.20 1440.64 51.86 o 14 2 0 5060.88 4427.74 125.98 o 16 2 0 5562.77 5901.03 173.97 o 18 2 0 9599.02 9732.54 242.43 o 20 2 0 23215.12 22859.91 594.62 o 22 2 0 98.80 25.97 38.21 o 24 2 0 10515.68 10470.99 316.76 o 26 2 0 6267.61 6086.22 225.53 o 28 2 0 84.38 -20.80 70.13 o 30 2 0 3451.19 3564.86 206.74 o 32 2 0 2425.49 2407.36 174.65 o 34 2 0 534.12 535.40 129.27 o 36 2 0 2729.18 2643.59 200.77 o 38 2 0 2099.99 2093.84 238.03 o 1 3 0 21993.02 20331.37 481.65 o 3 3 0 22290.50 20602.03 530.22 o 5 3 0 15181.91 13940.73 362.57 o 7 3 0 26007.82 25799.99 664.74 o 9 3 0 168.92 61.60 21.06 o 11 3 0 460.66 678.72 42.18 o 13 3 0 1157.28 1018.80 47.76 o 15 3 0 14172.91 13957.03 390.59 o 17 3 0 4653.73 4338.87 129.26 o 19 3 0 1245.88 1152.70 57.09 o 21 3 0 25915.29 25949.22 741.88 o 23 3 0 288.06 273.57 63.31 o 25 3 0 8.93 -12.52 55.81 o 27 3 0 1366.63 1562.07 102.68 o 29 3 0 2538.75 2494.46 192.67 o 31 3 0 13.94 -104.62 104.62 o 33 3 0 335.05 152.37 135.09 o 35 3 0 2773.85 2723.09 281.37 o 37 3 0 114.16 104.21 169.07 o 0 4 0 47783.88 47796.09 1594.62 o 2 4 0 1455.64 1280.26 44.82 o 4 4 0 262.87 242.89 26.04 o 6 4 0 5056.04 4692.68 133.98 o 8 4 0 1470.66 1513.51 58.94 o 10 4 0 1940.17 1855.72 68.03 o 12 4 0 983.78 820.18 63.06 o 14 4 0 3456.73 2979.06 97.39 o 16 4 0 758.27 690.38 48.01 o 18 4 0 1090.02 974.06 64.64 o 20 4 0 3339.15 3196.13 119.60 o 22 4 0 1488.30 1439.34 92.24 o 24 4 0 551.84 566.60 75.15 o 26 4 0 443.08 516.52 82.66 o 28 4 0 17.59 -97.84 97.84 o 30 4 0 325.41 347.61 111.32 o 32 4 0 125.79 127.38 118.60 o 34 4 0 43.62 -125.65 125.65 o 36 4 0 606.17 389.68 155.20 o 38 4 0 217.94 -8.15 269.54 o 1 5 0 472.96 484.09 30.00 o 3 5 0 320.92 298.19 26.48 o 5 5 0 806.36 793.22 42.63 o 7 5 0 4789.50 5129.90 148.85 o 9 5 0 2328.18 2124.30 78.84 o 11 5 0 1047.01 937.93 65.01 o 13 5 0 301.17 171.18 38.75 o 15 5 0 106.94 39.65 44.42 o 17 5 0 13.32 -12.55 46.24 o 19 5 0 3912.09 3435.58 145.31 o 21 5 0 3302.72 3096.95 151.62 o 23 5 0 524.58 596.40 101.05 o 25 5 0 463.56 405.32 110.58 o 27 5 0 0.71 -83.31 83.31 o 29 5 0 525.46 372.06 110.52 o 31 5 0 121.58 146.72 121.30 o 33 5 0 353.62 299.85 136.71 o 35 5 0 339.05 -79.85 151.84 o 0 6 0 6461.18 5288.18 200.28 o 2 6 0 11474.75 10489.77 261.18 o 4 6 0 1189.37 1100.47 53.69 o 6 6 0 5018.54 4548.56 137.27 o 8 6 0 3827.91 3608.60 127.17 o 10 6 0 1457.72 1318.36 72.14 o 12 6 0 13282.38 12154.38 358.39 o 14 6 0 2108.83 2023.74 94.42 o 16 6 0 315.53 213.02 56.51 o 18 6 0 1551.51 1551.13 95.57 o 20 6 0 1478.48 1447.04 99.04 o 22 6 0 345.27 159.53 75.93 o 24 6 0 2281.15 1819.09 119.42 o 26 6 0 1161.13 1027.99 215.13 o 28 6 0 365.75 127.59 115.84 o 30 6 0 493.39 329.31 127.87 o 32 6 0 1658.66 1419.61 255.75 o 34 6 0 378.51 360.84 156.49 o 1 7 0 486.04 481.20 42.83 o 3 7 0 9695.97 9094.73 248.66 o 5 7 0 7080.05 6441.73 205.56 o 7 7 0 977.36 813.97 61.55 o 9 7 0 11643.13 11004.27 330.92 o 11 7 0 3086.93 2904.47 129.57 o 13 7 0 1532.00 1373.06 83.58 o 15 7 0 1611.64 1677.54 93.70 o 17 7 0 4382.34 4009.18 168.44 o 19 7 0 16.84 -53.95 69.75 o 21 7 0 2049.14 1814.71 117.22 o 23 7 0 2399.15 1946.30 135.68 o 25 7 0 5.89 -27.47 92.53 o 27 7 0 3027.31 2897.89 188.76 o 29 7 0 5982.68 5694.62 337.72 o 31 7 0 49.09 -140.16 140.16 o 33 7 0 1980.45 328.04 386.66 o 0 8 0 33696.17 31648.82 1622.95 o 2 8 0 2315.28 2261.11 116.30 o 4 8 0 7617.67 7506.24 238.73 o 6 8 0 9548.11 9595.42 296.43 o 8 8 0 3695.58 3483.04 138.40 o 10 8 0 633.95 572.21 68.64 o 12 8 0 9057.43 8790.79 280.28 o 14 8 0 8073.48 7011.81 235.60 o 16 8 0 228.95 88.53 76.87 o 18 8 0 5487.98 5074.12 207.86 o 20 8 0 2266.36 2357.45 185.99 o 22 8 0 1.79 55.60 93.57 o 24 8 0 5220.04 4895.77 256.26 o 26 8 0 2650.39 2425.45 174.12 o 28 8 0 464.48 373.72 125.30 o 30 8 0 2484.49 2324.86 318.26 o 1 9 0 1488.41 1320.02 115.48 o 3 9 0 10077.13 10394.96 414.80 o 5 9 0 2120.55 2052.58 121.35 o 7 9 0 2458.57 2240.55 126.36 o 9 9 0 9758.72 9739.05 323.15 o 11 9 0 2791.79 2973.32 156.48 o 13 9 0 999.39 889.15 90.07 o 15 9 0 5309.37 5258.31 223.57 o 17 9 0 3472.32 3635.47 178.21 o 19 9 0 209.10 64.98 95.07 o 21 9 0 1395.83 1378.49 144.94 o 23 9 0 1406.45 1119.26 133.26 o 25 9 0 34.66 183.52 121.10 o 27 9 0 2086.99 2109.08 291.93 o 29 9 0 3022.50 1997.57 459.45 o 0 10 0 8234.48 8648.08 519.46 o 2 10 0 1031.00 837.23 118.84 o 4 10 0 3467.16 3218.91 191.44 o 6 10 0 6019.38 5799.39 279.46 o 8 10 0 2491.70 2456.83 170.80 o 10 10 0 2366.71 2462.46 148.86 o 12 10 0 8525.46 9776.45 396.54 o 14 10 0 3753.15 3999.80 216.91 o 16 10 0 419.36 343.91 119.02 o 18 10 0 5413.97 5951.23 285.18 o 20 10 0 2226.66 2493.09 265.29 o 22 10 0 110.72 174.47 131.35 o 24 10 0 5363.10 6128.85 583.36 o 1 11 0 581.20 502.40 129.46 o 3 11 0 4714.39 4924.09 259.09 o 5 11 0 1638.92 1508.26 155.75 o 7 11 0 1124.17 880.80 139.51 o 9 11 0 2485.11 2396.39 286.69 o 11 11 0 649.19 576.27 153.24 o 13 11 0 679.64 458.76 152.65 o 15 11 0 3107.21 3697.07 228.69 o 17 11 0 3788.29 4471.37 258.75 o 19 11 0 542.68 754.21 185.00 o 0 12 0 2143.89 2030.31 269.90 o 2 12 0 366.29 240.61 143.32 o 4 12 0 574.90 396.64 150.94 o 6 12 0 905.38 917.59 161.93 o 8 12 0 3.41 4.64 145.59 o 10 12 0 346.07 249.48 169.29 o 12 12 0 797.25 770.48 269.43 o -41 1 1 501.80 328.04 356.41 o -39 1 1 193.47 140.06 151.97 o -37 1 1 1214.76 1484.46 228.15 o -35 1 1 218.29 -25.17 118.73 o -33 1 1 39.89 137.06 93.35 o -31 1 1 2560.08 2651.34 144.00 o -29 1 1 963.89 1018.25 90.34 o -27 1 1 2373.02 1962.22 95.83 o -25 1 1 3856.23 3968.41 141.02 o -23 1 1 2217.30 2364.07 86.85 o -21 1 1 452.31 391.29 38.48 o -19 1 1 5346.05 5249.36 149.20 o -17 1 1 3965.22 3760.96 110.24 o -15 1 1 3753.83 3944.87 123.16 o -13 1 1 3726.15 4485.39 124.60 o -11 1 1 20856.37 20271.52 549.98 o -9 1 1 5569.23 4980.76 140.09 o -7 1 1 2200.53 2096.70 75.29 o -5 1 1 19457.12 18899.83 446.13 o -3 1 1 752.72 717.97 21.31 o -1 1 1 12.40 24.34 7.97 o 1 1 1 11164.18 10089.55 256.19 o 3 1 1 29566.82 29044.71 787.07 o 5 1 1 16142.01 16793.31 504.38 o 7 1 1 15419.15 16875.10 403.46 o 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