#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:46:20 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181288 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/66/2236641.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_2236641_Fobs loop_ _publ_author_name 'Kargar, Hadi' 'Kubicki, Maciej' _publ_section_title ; {4,4',6,6'-Tetrachloro-2,2'-[2,2-dimethylpropane-1,3-diylbis(nitrilomethanylylidene)]diphenolato}dioxidomolybdenum(VI) ; _journal_coeditor_code SU2496 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1251 _journal_page_last m1252 _journal_volume 68 _journal_year 2012 _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 102.397 _cell_angle_gamma 90.000 _cell_length_a 12.8400 _cell_length_b 15.4570 _cell_length_c 22.1730 _exptl_crystal_F_000 2288.00 _reflns_d_resolution_high 0.8029 _cod_data_source_file su2496Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' reza_kia_moc R = 0.03' _shelx_refln_list_code 4 _shelx_f_calc_maximum 466.24 _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 0 172.83 176.42 7.24 o 2 0 0 204923.06 151076.48 1323.99 o 3 0 0 147.25 128.97 7.97 o 4 0 0 141330.69 139144.66 2067.99 o 5 0 0 348.53 337.89 16.81 o 6 0 0 129849.52 129624.21 978.60 o 7 0 0 5.46 7.46 4.26 o 8 0 0 11488.22 12173.13 141.97 o 9 0 0 16.39 18.96 6.73 o 10 0 0 11064.72 10455.26 88.29 o 11 0 0 386.76 382.56 15.29 o 12 0 0 25553.02 25171.28 172.99 o 13 0 0 308.92 283.29 12.38 o 14 0 0 576.31 527.88 15.50 o 15 0 0 28.55 21.18 8.01 o 1 1 0 61961.68 56132.53 586.77 o 2 1 0 154.21 154.22 6.52 o 3 1 0 14110.49 13775.98 110.01 o 4 1 0 128.61 189.89 9.06 o 5 1 0 948.36 908.57 23.10 o 6 1 0 2955.52 3002.81 35.11 o 7 1 0 7516.83 7758.85 73.24 o 8 1 0 1060.86 1043.76 26.45 o 9 1 0 3539.32 3384.03 37.21 o 10 1 0 404.50 398.45 10.31 o 11 1 0 1943.89 1871.37 24.34 o 12 1 0 16.84 20.58 3.13 o 13 1 0 2774.59 2796.49 27.71 o 14 1 0 4.84 6.51 2.13 o 15 1 0 675.87 615.04 24.43 o 0 2 0 32336.54 30980.08 1003.42 o 1 2 0 425.39 428.62 10.04 o 2 2 0 23011.03 23145.98 248.10 o 3 2 0 11183.41 11185.11 146.83 o 4 2 0 7914.65 7613.53 128.93 o 5 2 0 10491.29 10271.14 89.81 o 6 2 0 4420.35 4881.24 72.43 o 7 2 0 1113.43 1044.17 18.47 o 8 2 0 1885.91 2129.83 30.69 o 9 2 0 21.41 25.52 5.67 o 10 2 0 1548.31 1369.72 18.51 o 11 2 0 183.24 168.45 7.74 o 12 2 0 3886.48 3940.87 36.75 o 13 2 0 248.16 272.25 8.58 o 14 2 0 0.16 4.91 2.47 o 15 2 0 464.68 511.05 34.06 o 1 3 0 145052.78 125802.86 1587.75 o 2 3 0 15.59 27.66 3.28 o 3 3 0 13768.24 13357.07 133.65 o 4 3 0 185.20 232.41 12.13 o 5 3 0 7559.80 8569.78 103.72 o 6 3 0 8.32 12.93 4.57 o 7 3 0 1129.14 1183.56 21.26 o 8 3 0 1521.10 1431.65 22.65 o 9 3 0 8707.42 8470.58 63.21 o 10 3 0 428.30 414.74 10.81 o 11 3 0 12308.87 11375.42 65.49 o 12 3 0 439.75 416.57 11.66 o 13 3 0 5674.95 5255.86 115.42 o 14 3 0 284.73 256.06 8.83 o 15 3 0 515.39 478.69 12.92 o 0 4 0 5317.69 5591.49 272.82 o 1 4 0 4518.78 4195.96 79.65 o 2 4 0 93452.16 85603.15 936.72 o 3 4 0 5612.82 5379.92 58.66 o 4 4 0 6605.00 6505.34 90.48 o 5 4 0 18.31 30.65 4.23 o 6 4 0 5898.89 6358.56 67.37 o 7 4 0 1416.00 1304.49 17.77 o 8 4 0 20825.63 20378.44 123.49 o 9 4 0 1380.45 1370.20 19.69 o 10 4 0 9052.67 9123.77 88.22 o 11 4 0 233.30 221.24 8.74 o 12 4 0 969.09 992.14 21.24 o 13 4 0 18.39 22.77 3.22 o 14 4 0 2044.61 2109.40 29.45 o 15 4 0 21.52 14.49 6.20 o 1 5 0 20495.27 19547.20 256.45 o 2 5 0 2060.12 1836.22 29.99 o 3 5 0 4935.17 4603.20 81.33 o 4 5 0 29093.83 25550.94 530.54 o 5 5 0 2380.93 2295.62 44.24 o 6 5 0 11910.62 11208.75 118.50 o 7 5 0 8.65 31.36 6.87 o 8 5 0 9272.69 9065.59 95.87 o 9 5 0 51.25 50.19 6.03 o 10 5 0 170.98 179.67 8.14 o 11 5 0 878.54 902.68 20.52 o 12 5 0 28.52 24.57 3.57 o 13 5 0 203.41 213.43 7.74 o 14 5 0 2655.49 2735.35 37.77 o 15 5 0 929.11 843.27 32.15 o 0 6 0 10889.67 12781.68 683.05 o 1 6 0 8763.08 8857.21 191.24 o 2 6 0 11626.35 10574.85 157.52 o 3 6 0 20930.84 18761.95 470.84 o 4 6 0 1514.89 1499.98 30.76 o 5 6 0 5208.32 4613.24 106.60 o 6 6 0 9.98 17.24 6.13 o 7 6 0 10490.63 10272.30 146.57 o 8 6 0 4302.89 4570.18 58.40 o 9 6 0 1440.83 1470.03 26.73 o 10 6 0 2802.60 2699.66 34.12 o 11 6 0 64.86 74.12 5.43 o 12 6 0 12.93 5.36 3.02 o 13 6 0 3064.10 2906.82 38.65 o 14 6 0 327.70 347.21 16.50 o 1 7 0 5603.00 5908.48 118.09 o 2 7 0 3363.20 3087.91 36.91 o 3 7 0 4420.46 4121.87 49.00 o 4 7 0 10508.54 9754.47 166.47 o 5 7 0 2530.84 2294.93 43.38 o 6 7 0 347.81 359.84 13.15 o 7 7 0 3585.06 3551.88 83.60 o 8 7 0 7373.43 6904.35 119.81 o 9 7 0 4056.59 4070.19 82.08 o 10 7 0 288.20 299.66 9.83 o 11 7 0 2022.91 1942.34 34.61 o 12 7 0 347.67 334.71 15.17 o 13 7 0 500.47 480.33 14.95 o 14 7 0 290.11 310.79 26.48 o 0 8 0 6743.30 7951.34 274.36 o 1 8 0 4316.34 4567.78 128.66 o 2 8 0 1115.18 1143.76 31.28 o 3 8 0 8226.46 7549.81 97.02 o 4 8 0 3944.11 4046.51 52.77 o 5 8 0 10312.85 10205.13 181.70 o 6 8 0 9.11 20.50 7.57 o 7 8 0 4591.81 4593.06 87.70 o 8 8 0 521.93 496.22 17.42 o 9 8 0 2775.15 2784.65 38.51 o 10 8 0 951.85 955.48 18.05 o 11 8 0 830.99 766.65 19.92 o 12 8 0 1405.39 1442.45 25.55 o 13 8 0 1254.28 1252.68 23.88 o 14 8 0 105.43 118.34 8.05 o 1 9 0 19.99 26.59 3.74 o 2 9 0 14041.13 13493.48 197.57 o 3 9 0 690.16 642.03 19.42 o 4 9 0 27807.44 26147.15 443.95 o 5 9 0 11.73 6.01 4.23 o 6 9 0 21672.68 21376.77 279.44 o 7 9 0 2293.53 2281.21 37.84 o 8 9 0 2031.36 1944.46 57.88 o 9 9 0 465.80 445.60 12.24 o 10 9 0 326.59 330.87 10.61 o 11 9 0 24.32 24.26 3.42 o 12 9 0 1362.52 1425.17 23.50 o 13 9 0 12.94 9.36 2.73 o 0 10 0 24.23 130.34 10.76 o 1 10 0 2974.37 3030.32 90.64 o 2 10 0 138.73 138.19 8.50 o 3 10 0 14571.66 15334.75 200.94 o 4 10 0 178.39 195.80 7.63 o 5 10 0 415.47 486.00 14.34 o 6 10 0 26.60 32.63 5.22 o 7 10 0 718.75 788.45 17.88 o 8 10 0 0.39 10.42 3.11 o 9 10 0 709.04 713.10 16.95 o 10 10 0 7.07 18.39 3.06 o 11 10 0 41.23 47.46 4.09 o 12 10 0 74.31 80.35 5.70 o 13 10 0 14.62 7.80 2.86 o 1 11 0 149.33 190.62 8.95 o 2 11 0 15475.06 14475.98 290.14 o 3 11 0 550.03 598.74 12.26 o 4 11 0 5278.13 5315.07 88.48 o 5 11 0 103.09 132.21 18.30 o 6 11 0 11092.49 10814.41 63.13 o 7 11 0 483.87 541.61 14.12 o 8 11 0 311.17 294.81 8.67 o 9 11 0 168.40 165.49 7.35 o 10 11 0 500.58 465.62 11.96 o 11 11 0 1.78 3.81 2.30 o 12 11 0 1572.68 1485.75 25.47 o 0 12 0 387.52 414.38 16.75 o 1 12 0 2309.41 2430.11 36.65 o 2 12 0 17.04 21.23 5.91 o 3 12 0 905.15 840.29 16.75 o 4 12 0 320.63 341.93 18.63 o 5 12 0 14322.61 15011.60 240.17 o 6 12 0 290.72 342.78 11.65 o 7 12 0 13767.45 13827.65 235.14 o 8 12 0 1.00 5.29 2.25 o 9 12 0 2695.66 2477.37 54.26 o 10 12 0 3.73 5.29 2.00 o 11 12 0 28.00 20.61 3.39 o 1 13 0 4259.35 4432.57 53.34 o 2 13 0 6824.06 6913.55 73.91 o 3 13 0 126.21 163.82 8.06 o 4 13 0 9932.53 10226.94 113.09 o 5 13 0 415.20 438.55 12.03 o 6 13 0 1911.18 1826.92 24.90 o 7 13 0 104.16 125.98 6.54 o 8 13 0 3247.88 3201.58 67.68 o 9 13 0 130.68 145.30 7.34 o 10 13 0 103.13 108.28 9.55 o 11 13 0 246.22 233.63 16.98 o 0 14 0 2366.51 2525.25 67.35 o 1 14 0 109.72 105.92 7.56 o 2 14 0 1879.56 2073.64 26.46 o 3 14 0 923.21 1050.84 19.56 o 4 14 0 48.31 68.26 5.67 o 5 14 0 77.98 135.48 7.69 o 6 14 0 4.95 6.78 2.60 o 7 14 0 683.42 623.02 21.83 o 8 14 0 343.06 365.09 10.19 o 9 14 0 662.05 599.26 45.64 o 10 14 0 1134.15 1165.05 58.59 o 1 15 0 1477.49 1597.76 25.14 o 2 15 0 1964.81 2062.23 24.51 o 3 15 0 205.98 219.96 8.97 o 4 15 0 9430.90 9509.13 209.35 o 5 15 0 64.09 71.94 5.17 o 6 15 0 4048.07 3886.94 107.89 o 7 15 0 484.73 468.80 11.18 o 8 15 0 1350.17 1337.73 35.62 o 9 15 0 192.84 210.19 10.94 o 0 16 0 2.02 1.42 10.01 o 1 16 0 22.79 36.49 6.19 o 2 16 0 639.68 712.01 16.16 o 3 16 0 45.58 56.51 4.57 o 4 16 0 731.00 720.91 14.19 o 5 16 0 260.17 259.40 8.25 o 6 16 0 0.22 4.85 2.90 o 7 16 0 1713.43 1684.96 27.25 o 8 16 0 515.84 601.29 17.42 o 1 17 0 4692.39 4702.97 102.35 o 2 17 0 50.53 43.99 4.71 o 3 17 0 338.68 341.32 9.47 o 4 17 0 5.11 12.24 5.17 o 5 17 0 13.61 8.50 3.01 o 6 17 0 126.90 157.36 7.72 o 7 17 0 285.41 287.00 10.70 o 0 18 0 662.57 698.91 31.20 o 1 18 0 478.74 507.27 14.91 o 2 18 0 1144.55 1071.57 29.93 o 3 18 0 1259.67 1215.26 75.51 o 4 18 0 1757.91 1714.05 29.78 o 5 18 0 441.28 393.39 18.91 o 1 19 0 200.59 190.04 12.97 o 2 19 0 44.10 45.76 6.63 o -15 1 1 3.50 3.24 5.12 o -14 1 1 23.35 26.68 3.72 o -13 1 1 156.43 150.25 6.48 o -12 1 1 305.91 294.93 9.11 o -11 1 1 82.83 81.47 5.28 o -10 1 1 14422.74 14185.38 93.12 o -9 1 1 90.12 83.83 5.59 o -8 1 1 12863.96 12618.56 110.25 o -7 1 1 504.56 540.98 16.53 o -6 1 1 58466.84 56029.58 472.81 o -5 1 1 603.99 642.41 19.00 o -4 1 1 6317.17 7134.11 71.88 o -3 1 1 2762.81 2840.66 45.84 o -2 1 1 38888.41 37630.98 428.77 o -1 1 1 1892.93 1951.61 17.15 o 0 1 1 53770.84 45172.41 619.36 o 1 1 1 37.56 35.97 2.93 o 2 1 1 27487.67 25702.30 289.39 o 3 1 1 2425.29 2431.49 33.63 o 4 1 1 5080.09 6988.45 60.54 o 5 1 1 124.51 98.16 8.73 o 6 1 1 4737.17 4932.09 46.37 o 7 1 1 166.60 185.05 12.39 o 8 1 1 3930.84 3738.30 81.98 o 9 1 1 180.92 201.33 11.03 o 10 1 1 1184.14 1153.78 17.65 o 11 1 1 75.82 80.06 4.87 o 12 1 1 2905.41 3152.96 32.90 o 13 1 1 264.71 274.73 8.64 o 14 1 1 1766.67 1786.55 43.97 o 15 1 1 187.41 185.72 13.77 o -15 2 1 1250.66 1373.12 112.63 o -14 2 1 148.97 154.23 7.69 o -13 2 1 44.37 42.09 3.63 o -12 2 1 21.36 21.70 3.34 o -11 2 1 1814.38 1764.91 25.33 o -10 2 1 666.88 644.90 12.60 o -9 2 1 15894.77 15124.29 92.89 o -8 2 1 419.49 375.38 13.43 o -7 2 1 21670.91 19632.13 129.30 o -6 2 1 977.22 1015.49 15.21 o -5 2 1 64165.60 59102.85 689.29 o -4 2 1 623.02 630.85 18.49 o -3 2 1 33533.70 32022.08 293.30 o -2 2 1 6287.67 6093.98 61.51 o -1 2 1 12736.55 11914.52 96.34 o 0 2 1 938.37 1021.21 21.29 o 1 2 1 63207.02 56308.85 562.36 o 2 2 1 869.73 891.27 17.15 o 3 2 1 131815.31 117197.05 1116.26 o 4 2 1 1866.63 1706.96 26.87 o 5 2 1 60482.99 56034.94 377.86 o 6 2 1 408.74 409.17 11.13 o 7 2 1 4468.91 4410.89 34.56 o 8 2 1 1087.38 1063.32 22.52 o 9 2 1 3725.77 3567.22 37.26 o 10 2 1 607.55 561.97 12.08 o 11 2 1 11084.69 10710.82 141.48 o 12 2 1 370.08 357.62 10.88 o 13 2 1 4299.03 4368.42 62.50 o 14 2 1 1.26 0.00 2.30 o 15 2 1 2483.45 2649.72 203.65 o -15 3 1 1268.54 1290.02 41.22 o -14 3 1 40.09 29.29 3.51 o -13 3 1 2104.87 2012.79 31.49 o -12 3 1 1560.74 1584.17 26.10 o -11 3 1 2081.83 2090.73 26.32 o -10 3 1 10.92 17.53 3.46 o -9 3 1 68.19 77.51 5.53 o -8 3 1 20926.59 20608.25 175.09 o -7 3 1 1258.80 1182.91 16.94 o -6 3 1 1340.26 1427.78 19.89 o -5 3 1 3561.34 3071.21 50.51 o -4 3 1 90.68 117.69 9.49 o -3 3 1 13248.68 12516.71 188.93 o -2 3 1 46699.55 45782.83 582.18 o -1 3 1 25474.47 23845.99 346.54 o 0 3 1 38795.00 37769.30 644.69 o 1 3 1 4702.03 4575.40 62.93 o 2 3 1 284.82 388.15 11.82 o 3 3 1 325.99 328.28 11.83 o 4 3 1 318.26 442.46 17.97 o 5 3 1 4280.43 4298.91 56.71 o 6 3 1 3050.77 3204.19 28.53 o 7 3 1 2800.95 2772.98 37.80 o 8 3 1 5413.87 5271.15 48.31 o 9 3 1 2873.75 2832.12 26.83 o 10 3 1 59.27 81.03 6.19 o 11 3 1 2358.51 2234.25 47.08 o 12 3 1 514.81 521.07 13.00 o 13 3 1 316.14 283.91 9.92 o 14 3 1 939.08 907.10 23.91 o 15 3 1 9.54 14.40 4.00 o -15 4 1 310.55 310.43 17.50 o -14 4 1 1918.76 1861.03 77.36 o -13 4 1 40.82 43.16 4.02 o -12 4 1 803.83 809.30 19.08 o -11 4 1 921.20 917.74 19.34 o -10 4 1 2277.05 2193.05 29.46 o -9 4 1 3170.71 3023.68 30.68 o -8 4 1 1201.39 1159.93 18.02 o -7 4 1 5379.96 4861.88 40.00 o -6 4 1 2091.26 1936.17 22.06 o -5 4 1 1988.03 2153.01 34.91 o -4 4 1 6636.36 6051.77 74.16 o -3 4 1 331.80 284.52 12.73 o -2 4 1 47644.75 43226.39 396.29 o -1 4 1 14711.95 14064.24 274.31 o 0 4 1 6059.42 6092.47 185.77 o 1 4 1 103.26 205.35 14.24 o 2 4 1 9030.94 8441.12 152.95 o 3 4 1 32934.79 31163.52 191.02 o 4 4 1 4848.00 4489.70 50.32 o 5 4 1 6626.32 6828.54 78.14 o 6 4 1 18271.99 17840.38 192.84 o 7 4 1 557.77 488.09 14.35 o 8 4 1 10551.42 9925.73 91.82 o 9 4 1 686.01 666.18 12.10 o 10 4 1 2707.02 2680.08 30.09 o 11 4 1 398.47 410.99 11.89 o 12 4 1 9.65 11.04 3.74 o 13 4 1 723.90 766.61 22.56 o 14 4 1 132.97 128.93 8.46 o 15 4 1 288.80 209.51 16.57 o -15 5 1 102.47 82.95 11.37 o -14 5 1 1290.13 1439.01 55.62 o -13 5 1 88.26 89.94 5.23 o -12 5 1 2454.00 2479.61 29.24 o -11 5 1 26.51 23.01 3.33 o -10 5 1 7481.00 7654.93 130.07 o -9 5 1 184.57 188.96 6.60 o -8 5 1 11696.27 11490.74 102.66 o -7 5 1 515.00 572.73 14.55 o -6 5 1 1594.43 1534.94 27.44 o -5 5 1 161.47 172.79 7.11 o -4 5 1 16779.09 15545.18 149.88 o -3 5 1 46.86 48.06 6.02 o -2 5 1 11.30 20.73 5.70 o -1 5 1 5242.32 5599.89 68.83 o 0 5 1 36015.68 44286.77 737.42 o 1 5 1 1668.66 1502.97 28.38 o 2 5 1 18457.34 16787.45 407.54 o 3 5 1 29.20 62.89 5.81 o 4 5 1 34084.30 31979.55 530.99 o 5 5 1 565.45 579.14 17.53 o 6 5 1 1004.81 936.50 14.76 o 7 5 1 892.00 892.43 19.74 o 8 5 1 1617.75 1617.25 20.41 o 9 5 1 125.74 126.24 5.70 o 10 5 1 7854.33 7850.90 110.96 o 11 5 1 503.25 501.45 15.53 o 12 5 1 1153.11 1172.75 29.56 o 13 5 1 9.65 7.22 2.70 o 14 5 1 1904.93 2053.00 36.28 o -14 6 1 2796.91 2824.31 252.21 o -13 6 1 9.69 8.64 2.28 o -12 6 1 582.01 561.18 13.56 o -11 6 1 1039.70 1040.91 18.29 o -10 6 1 128.21 123.29 7.04 o -9 6 1 2760.14 2823.45 29.91 o -8 6 1 822.21 793.65 13.35 o -7 6 1 10901.99 10953.83 160.13 o -6 6 1 5361.17 5005.58 82.33 o -5 6 1 6238.70 5949.35 91.65 o -4 6 1 4872.21 4529.68 65.39 o -3 6 1 24.23 19.62 4.83 o -2 6 1 27817.04 25411.05 211.64 o -1 6 1 717.20 632.87 18.23 o 0 6 1 2134.44 2662.12 116.71 o 1 6 1 14529.22 14149.97 184.51 o 2 6 1 622.34 524.29 22.03 o 3 6 1 27451.38 24407.88 553.78 o 4 6 1 4241.12 4011.14 70.50 o 5 6 1 3662.13 3383.42 61.60 o 6 6 1 1049.09 1016.88 17.97 o 7 6 1 1881.82 1772.05 24.89 o 8 6 1 6241.87 6177.07 70.00 o 9 6 1 37.29 34.31 8.07 o 10 6 1 5186.48 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