#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/31/2223192.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_2223192_Fobs loop_ _publ_author_name 'Wang, Wenju' 'Zhang, Youdi' 'Jin, Xiangjun' 'Du, Xiguang' _publ_section_title ; Difluoridodioxido(1,10-phenanthroline)molybdenum(VI) ; _journal_coeditor_code SI2192 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1094 _journal_volume 65 _journal_year 2009 _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 110.856 _cell_angle_gamma 90.000 _cell_length_a 7.5190 _cell_length_b 17.8180 _cell_length_c 9.5331 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.8049 _[local]_cod_data_source_file si2192Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 188.51 _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 2 0 0 21151.68 20601.13 624.14 o 3 0 0 4141.89 3968.54 80.90 o 4 0 0 6409.76 6719.74 136.28 o 5 0 0 543.52 555.28 14.23 o 6 0 0 230.94 251.46 13.68 o 7 0 0 59.94 53.58 6.72 o 8 0 0 81.14 77.18 8.63 o 1 1 0 4482.59 4828.80 70.34 o 2 1 0 80.18 126.78 2.58 o 3 1 0 313.95 260.71 4.91 o 4 1 0 6490.21 6570.77 94.29 o 5 1 0 6178.53 6297.31 90.95 o 6 1 0 3324.83 3385.79 72.72 o 7 1 0 1300.87 1282.66 31.59 o 8 1 0 715.25 665.82 19.83 o 1 2 0 263.28 308.80 10.16 o 2 2 0 3350.40 3589.86 52.16 o 3 2 0 845.80 873.64 17.65 o 4 2 0 103.03 105.11 2.81 o 5 2 0 127.23 147.19 5.13 o 6 2 0 100.67 100.17 5.81 o 7 2 0 1.15 11.29 7.67 o 8 2 0 2.23 1.01 3.04 o 1 3 0 24.74 30.06 2.48 o 2 3 0 297.40 337.73 5.70 o 3 3 0 309.44 336.58 5.33 o 4 3 0 1.31 2.89 2.24 o 5 3 0 1651.55 1720.64 31.59 o 6 3 0 1.83 3.36 1.93 o 7 3 0 142.27 140.43 7.31 o 8 3 0 0.06 6.19 3.14 o 0 4 0 9639.46 8675.74 246.14 o 1 4 0 12284.74 12244.17 296.69 o 2 4 0 403.16 337.25 7.84 o 3 4 0 1037.05 984.70 15.33 o 4 4 0 1497.77 1462.75 22.46 o 5 4 0 310.65 322.54 6.72 o 6 4 0 107.34 107.91 4.51 o 7 4 0 948.59 928.08 37.81 o 8 4 0 15.60 16.84 4.05 o 1 5 0 58.43 48.35 3.28 o 2 5 0 100.03 146.74 4.22 o 3 5 0 38.35 84.75 5.15 o 4 5 0 2621.25 2648.01 39.39 o 5 5 0 3669.19 3713.65 54.85 o 6 5 0 2174.53 2200.95 39.70 o 7 5 0 845.51 851.88 22.97 o 8 5 0 1592.05 1558.27 38.46 o 0 6 0 7899.75 6846.52 195.25 o 1 6 0 9781.62 9191.00 180.47 o 2 6 0 4018.02 3642.48 52.77 o 3 6 0 3934.71 3886.23 56.53 o 4 6 0 1933.08 1978.96 30.05 o 5 6 0 842.84 861.33 17.28 o 6 6 0 8.29 9.84 2.05 o 7 6 0 118.26 118.69 7.04 o 8 6 0 13.16 8.94 3.63 o 1 7 0 304.47 319.40 14.52 o 2 7 0 3688.42 3948.75 57.21 o 3 7 0 405.89 404.80 28.06 o 4 7 0 656.31 664.86 11.57 o 5 7 0 434.80 433.68 10.26 o 6 7 0 808.10 822.93 17.39 o 7 7 0 531.79 521.78 16.29 o 8 7 0 412.40 386.70 14.11 o 0 8 0 2076.09 2031.61 60.58 o 1 8 0 26.43 32.46 13.71 o 2 8 0 9.55 15.25 1.84 o 3 8 0 389.95 424.47 7.95 o 4 8 0 84.30 78.50 2.91 o 5 8 0 98.71 101.01 4.28 o 6 8 0 33.51 35.93 3.09 o 7 8 0 13.88 13.99 3.48 o 8 8 0 14.60 14.91 3.80 o 1 9 0 830.94 818.02 33.25 o 2 9 0 1798.68 1782.70 31.31 o 3 9 0 2991.20 3124.34 46.26 o 4 9 0 1214.72 1183.33 19.26 o 5 9 0 1250.65 1246.69 24.08 o 6 9 0 500.80 502.83 12.23 o 7 9 0 874.90 886.05 57.42 o 0 10 0 8176.12 7591.21 217.91 o 1 10 0 7017.81 6763.13 288.38 o 2 10 0 7370.43 7193.53 119.41 o 3 10 0 2277.87 2212.46 33.61 o 4 10 0 1728.94 1754.32 27.47 o 5 10 0 360.89 368.41 9.49 o 6 10 0 250.52 263.76 8.14 o 7 10 0 109.20 120.34 7.30 o 1 11 0 212.88 254.86 8.04 o 2 11 0 866.91 794.37 15.65 o 3 11 0 1634.06 1530.14 27.91 o 4 11 0 1983.42 1981.00 30.88 o 5 11 0 1221.66 1207.09 23.76 o 6 11 0 1781.07 1710.35 32.69 o 7 11 0 516.03 519.03 13.40 o 0 12 0 2785.48 2708.25 81.60 o 1 12 0 3055.96 2917.43 97.11 o 2 12 0 2802.61 2751.70 49.82 o 3 12 0 1463.64 1361.97 25.35 o 4 12 0 335.25 335.16 7.48 o 5 12 0 65.32 66.61 3.85 o 6 12 0 85.62 80.57 4.54 o 7 12 0 47.74 47.10 4.04 o 1 13 0 7.42 12.53 7.38 o 2 13 0 5.70 29.19 16.27 o 3 13 0 1.66 2.84 1.62 o 4 13 0 199.57 177.50 5.95 o 5 13 0 123.91 125.49 5.34 o 6 13 0 31.96 39.59 3.85 o 7 13 0 47.79 37.85 3.75 o 0 14 0 781.71 773.28 27.82 o 1 14 0 424.06 438.64 12.82 o 2 14 0 690.30 673.91 14.45 o 3 14 0 746.68 729.88 15.52 o 4 14 0 71.92 79.97 5.18 o 5 14 0 429.32 407.59 10.84 o 6 14 0 179.86 165.13 6.66 o 1 15 0 224.24 228.79 14.05 o 2 15 0 289.08 286.07 10.86 o 3 15 0 673.56 637.95 14.24 o 4 15 0 460.12 444.60 14.02 o 5 15 0 164.68 173.02 8.12 o 6 15 0 366.44 377.03 10.98 o 0 16 0 2401.37 2284.48 72.03 o 1 16 0 2877.08 2810.38 72.12 o 2 16 0 1423.60 1415.12 33.16 o 3 16 0 1356.82 1287.49 34.24 o 4 16 0 571.00 558.50 16.78 o 5 16 0 505.14 501.36 18.42 o 6 16 0 110.75 110.86 7.76 o 1 17 0 453.92 445.56 14.06 o 2 17 0 59.27 62.45 4.00 o 3 17 0 140.75 140.43 5.76 o 4 17 0 257.38 253.55 12.15 o 5 17 0 574.52 591.53 43.37 o 0 18 0 189.25 187.02 12.24 o 1 18 0 0.51 5.58 9.24 o 2 18 0 12.20 12.62 2.98 o 3 18 0 8.92 10.00 2.50 o 4 18 0 9.21 12.26 3.34 o 5 18 0 23.59 22.93 9.68 o 1 19 0 0.14 -1.75 1.75 o 2 19 0 95.69 97.52 5.30 o 3 19 0 143.01 135.19 6.11 o 4 19 0 3.40 2.38 3.04 o 0 20 0 341.12 333.22 17.82 o 1 20 0 588.97 632.08 15.50 o 2 20 0 696.16 748.49 17.60 o 3 20 0 239.37 245.24 10.77 o 1 21 0 44.92 57.81 4.49 o 2 21 0 157.57 164.32 8.06 o 0 22 0 463.57 543.99 25.60 o -8 1 1 286.98 275.92 10.83 o -7 1 1 470.17 460.16 14.17 o -6 1 1 1503.65 1544.45 24.53 o -5 1 1 2720.81 2770.54 41.30 o -4 1 1 3301.51 3322.82 48.58 o -3 1 1 856.82 788.60 12.41 o -2 1 1 11889.87 12941.67 183.15 o -1 1 1 12306.37 13071.00 465.32 o 0 1 1 938.07 911.00 12.09 o 1 1 1 1801.74 1841.45 27.05 o 2 1 1 4.76 4.62 0.85 o 3 1 1 631.68 668.57 10.75 o 4 1 1 608.70 703.10 11.67 o 5 1 1 540.91 546.64 15.22 o 6 1 1 342.16 347.91 11.82 o 7 1 1 161.19 172.29 8.36 o 8 1 1 85.78 83.43 6.39 o -8 2 1 125.79 126.49 7.21 o -7 2 1 309.19 315.03 11.04 o -6 2 1 1614.33 1647.27 26.01 o -5 2 1 634.92 616.83 10.98 o -4 2 1 5.08 3.63 0.97 o -3 2 1 1347.34 1385.57 20.89 o -2 2 1 839.05 1017.43 15.27 o -1 2 1 20947.48 23679.25 650.53 o 0 2 1 15093.75 13405.87 636.91 o 1 2 1 17283.02 15809.83 721.60 o 2 2 1 3207.26 2982.99 38.93 o 3 2 1 7234.69 7319.00 94.39 o 4 2 1 3808.68 3882.92 51.02 o 5 2 1 2948.47 3013.45 52.18 o 6 2 1 1450.85 1476.46 34.98 o 7 2 1 333.05 339.58 12.40 o 8 2 1 323.41 320.02 12.70 o -8 3 1 932.16 905.11 24.45 o -7 3 1 1129.34 1109.44 27.65 o -6 3 1 2756.76 2799.08 42.29 o -5 3 1 9831.19 10131.81 144.88 o -4 3 1 6007.48 6077.85 103.95 o -3 3 1 3520.26 3309.73 48.06 o -2 3 1 409.50 294.65 6.01 o -1 3 1 20060.97 21675.85 354.66 o 0 3 1 10378.09 9578.94 232.59 o 1 3 1 4662.01 4777.62 61.69 o 2 3 1 3402.92 3521.50 45.84 o 3 3 1 152.94 157.47 3.13 o 4 3 1 74.44 79.34 2.26 o 5 3 1 563.47 533.06 11.68 o 6 3 1 1056.53 1043.15 26.29 o 7 3 1 1462.83 1449.29 35.54 o 8 3 1 543.39 542.55 21.32 o -8 4 1 1.50 2.72 3.21 o -7 4 1 126.60 145.24 16.34 o -6 4 1 13.40 11.59 1.68 o -5 4 1 145.65 141.95 4.07 o -4 4 1 205.48 238.25 5.10 o -3 4 1 22.72 26.24 3.28 o -2 4 1 2506.76 2556.70 42.89 o -1 4 1 11181.78 11433.74 215.08 o 0 4 1 11663.82 10510.67 210.62 o 1 4 1 7887.58 7656.12 98.23 o 2 4 1 8020.56 8225.51 105.67 o 3 4 1 5972.99 6047.27 78.29 o 4 4 1 2342.85 2402.08 32.25 o 5 4 1 1451.87 1493.37 27.62 o 6 4 1 954.31 977.84 25.05 o 7 4 1 1558.42 1523.64 37.08 o 8 4 1 245.01 252.23 11.21 o -8 5 1 130.77 137.69 8.95 o -7 5 1 467.55 439.41 11.02 o -6 5 1 144.08 137.21 5.10 o -5 5 1 179.95 178.83 4.60 o -4 5 1 30.13 57.06 2.36 o -3 5 1 1001.79 1009.53 18.25 o -2 5 1 772.07 774.14 12.22 o -1 5 1 1.85 0.87 0.71 o 0 5 1 499.09 501.87 15.92 o 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1110.69 1156.69 16.15 o 3 7 1 176.19 189.04 3.87 o 4 7 1 102.18 113.88 5.71 o 5 7 1 347.74 337.53 8.77 o 6 7 1 52.63 52.07 4.64 o 7 7 1 404.82 407.65 14.20 o -8 8 1 280.92 290.55 11.59 o -7 8 1 296.94 296.69 8.91 o -6 8 1 335.58 331.11 8.97 o -5 8 1 26.82 30.75 2.22 o -4 8 1 116.13 133.12 3.81 o -3 8 1 138.23 120.43 3.39 o -2 8 1 4104.29 4142.13 69.38 o -1 8 1 7846.03 7424.10 150.17 o 0 8 1 12480.78 11297.50 227.10 o 1 8 1 11702.37 11082.62 354.43 o 2 8 1 3767.20 3316.21 48.55 o 3 8 1 6548.41 6518.11 84.73 o 4 8 1 2961.44 2990.62 51.94 o 5 8 1 1667.97 1719.64 31.85 o 6 8 1 869.01 886.19 23.54 o 7 8 1 558.47 561.72 17.67 o -8 9 1 167.46 149.48 8.30 o -7 9 1 748.04 733.93 16.59 o -6 9 1 1840.01 1812.40 33.76 o -5 9 1 2507.52 2519.20 38.47 o -4 9 1 1611.68 1578.79 24.81 o -3 9 1 6275.62 6400.39 92.28 o -2 9 1 4153.09 3991.76 67.17 o -1 9 1 721.91 608.74 20.87 o 0 9 1 731.67 679.42 16.08 o 1 9 1 97.14 36.56 3.28 o 2 9 1 1959.60 1897.94 28.78 o 3 9 1 166.60 199.53 18.80 o 4 9 1 291.37 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105.67 118.29 5.82 o 0 14 1 1462.78 1429.54 32.95 o 1 14 1 1406.36 1368.63 25.84 o 2 14 1 2711.89 2591.90 45.94 o 3 14 1 1928.60 1909.54 44.63 o 4 14 1 606.71 637.43 23.97 o 5 14 1 645.11 645.28 15.58 o 6 14 1 353.80 359.27 10.65 o -6 15 1 242.67 251.15 13.65 o -5 15 1 564.42 506.94 15.57 o -4 15 1 492.84 494.86 11.97 o -3 15 1 412.41 411.27 10.27 o -2 15 1 830.65 843.93 20.65 o -1 15 1 975.00 898.68 22.72 o 0 15 1 20.40 30.26 4.67 o 1 15 1 94.33 97.42 4.49 o 2 15 1 118.32 127.11 12.74 o 3 15 1 1.49 5.08 2.25 o 4 15 1 143.66 111.72 6.37 o 5 15 1 124.10 137.70 15.85 o 6 15 1 204.28 204.52 10.57 o -6 16 1 33.82 34.75 8.91 o -5 16 1 21.90 24.40 3.66 o -4 16 1 2.24 0.05 1.78 o -3 16 1 4.76 4.35 1.97 o -2 16 1 150.71 147.23 5.64 o -1 16 1 1261.03 1242.71 30.16 o 0 16 1 191.23 199.34 8.24 o 1 16 1 2.61 9.49 4.19 o 2 16 1 23.01 22.57 2.63 o 3 16 1 18.94 13.56 3.66 o 4 16 1 4.59 11.85 6.22 o 5 16 1 6.08 4.83 2.92 o -5 17 1 110.97 111.52 6.81 o -4 17 1 420.43 429.86 11.32 o -3 17 1 1233.87 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