#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/96/2229634.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_2229634_Fobs loop_ _publ_author_name 'Han, L.-J.' _publ_section_title ; Tetrakis[{\m}-N,N'-bis(4-bromophenyl)formamidinato-\k^2^N:N']dimolybdenum(II) tetrahydrofuran solvate ; _journal_coeditor_code FF2002 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m514 _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 110.674 _cell_angle_gamma 90.000 _cell_length_a 21.7950 _cell_length_b 10.0770 _cell_length_c 29.9670 _exptl_crystal_F_000 3072.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file ff2002Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 976.34 _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 202482.33 244623.13 14753.40 o 6 0 0 160.29 307.64 134.45 o 8 0 0 23720.14 19885.96 1480.56 o 10 0 0 31838.35 31417.07 2072.76 o 12 0 0 5129.94 5350.38 1340.89 o 14 0 0 121551.85 126268.55 11074.23 o 16 0 0 346.85 501.01 578.44 o 18 0 0 26358.02 29243.29 3191.04 o 20 0 0 4569.26 7123.10 1597.93 o 22 0 0 123.28 234.51 668.88 o 24 0 0 108.18 71.53 659.18 o 3 1 0 118089.72 95253.50 3491.29 o 7 1 0 216.19 168.47 102.01 o 9 1 0 1.55 93.24 159.73 o 11 1 0 50068.08 51761.00 2802.87 o 13 1 0 4941.53 5552.39 636.39 o 15 1 0 29999.93 32463.59 2240.24 o 17 1 0 30309.91 33799.66 2510.47 o 19 1 0 4563.75 5314.34 1114.90 o 21 1 0 198.75 3.77 451.25 o 23 1 0 927.89 668.76 677.75 o 25 1 0 3.33 102.26 426.78 o 2 2 0 49524.17 60674.18 1483.44 o 4 2 0 13763.39 11444.48 300.76 o 6 2 0 10452.39 9427.38 477.55 o 8 2 0 1837.81 1940.95 202.61 o 10 2 0 11494.62 10473.72 783.81 o 12 2 0 19128.15 18741.51 1152.68 o 14 2 0 842.45 407.11 306.85 o 16 2 0 18391.83 20979.63 1588.15 o 18 2 0 35.68 3.77 359.36 o 20 2 0 17567.50 20079.98 2387.90 o 22 2 0 27.74 15.57 529.81 o 24 2 0 1534.48 1313.36 888.23 o 1 3 0 61402.29 57564.73 1425.06 o 3 3 0 36235.62 36207.67 2147.53 o 5 3 0 39364.89 38934.50 1031.96 o 7 3 0 156066.56 142218.39 4744.47 o 9 3 0 152.45 33.35 99.66 o 11 3 0 21773.02 21404.13 1000.81 o 13 3 0 5076.22 5887.18 595.70 o 15 3 0 1607.10 1241.32 382.79 o 17 3 0 5742.95 3751.67 1093.60 o 19 3 0 4014.01 2184.61 902.20 o 21 3 0 2195.91 799.95 530.32 o 23 3 0 3.67 125.68 392.94 o 0 4 0 180.18 276.76 221.45 o 2 4 0 2480.13 1769.29 287.64 o 4 4 0 7897.99 8224.75 355.15 o 6 4 0 19429.85 21292.28 1336.74 o 8 4 0 29947.95 28957.59 1202.97 o 10 4 0 2702.86 2650.74 357.43 o 12 4 0 21766.25 22051.61 1216.65 o 14 4 0 2007.13 2327.24 467.71 o 16 4 0 70.45 371.75 284.54 o 18 4 0 348.77 372.90 292.88 o 20 4 0 384.47 350.94 327.78 o 22 4 0 344.78 41.00 294.50 o 1 5 0 2104.88 2036.70 304.63 o 3 5 0 2624.36 2607.19 296.25 o 5 5 0 159922.23 160808.98 5326.54 o 7 5 0 12555.97 12844.17 661.26 o 9 5 0 115103.22 116393.71 4731.56 o 11 5 0 3941.94 4248.19 458.76 o 13 5 0 1612.80 1704.64 395.04 o 15 5 0 620.95 1144.63 392.96 o 17 5 0 118.64 36.26 213.25 o 19 5 0 1635.27 1462.85 476.76 o 21 5 0 1059.36 1384.58 543.86 o 23 5 0 5476.22 5177.44 2045.18 o 0 6 0 8096.05 9102.25 681.53 o 2 6 0 8084.16 7372.85 404.64 o 4 6 0 117.25 153.57 101.33 o 6 6 0 56879.44 58787.41 2245.40 o 8 6 0 7943.85 7841.45 571.11 o 10 6 0 11859.06 13437.70 1029.88 o 12 6 0 7218.63 7198.76 709.49 o 14 6 0 3726.01 5229.79 745.82 o 16 6 0 38.75 237.34 271.06 o 18 6 0 1116.09 1134.03 468.11 o 20 6 0 1553.53 1116.51 498.00 o 22 6 0 410.24 0.00 419.14 o 1 7 0 475.69 772.00 166.61 o 3 7 0 36051.41 38264.36 1565.79 o 5 7 0 126.04 158.47 119.36 o 7 7 0 10954.44 12357.84 1369.10 o 9 7 0 1850.49 1346.62 276.99 o 11 7 0 14930.61 15709.07 1057.34 o 13 7 0 6.73 199.79 184.57 o 15 7 0 375.24 563.55 398.36 o 17 7 0 8407.48 9401.98 1261.18 o 19 7 0 1474.85 944.60 439.64 o 0 8 0 18597.51 22618.14 1216.15 o 2 8 0 324.08 358.89 174.20 o 4 8 0 31.37 224.25 204.51 o 6 8 0 5003.13 5325.74 513.06 o 8 8 0 10851.58 11814.15 819.27 o 10 8 0 1013.88 955.44 367.26 o 12 8 0 198.22 292.68 282.46 o 14 8 0 2284.70 2255.52 523.83 o 16 8 0 621.67 647.25 345.58 o 18 8 0 458.10 807.74 476.54 o 1 9 0 10.11 111.60 102.01 o 3 9 0 1338.19 760.89 186.66 o 5 9 0 4337.35 4984.10 788.14 o 7 9 0 1983.44 1930.57 355.47 o 9 9 0 3399.31 2038.77 818.44 o 11 9 0 237.27 146.40 172.98 o 13 9 0 12.18 641.45 334.90 o 15 9 0 153.76 636.41 404.06 o 17 9 0 143.65 271.92 351.47 o 0 10 0 3879.69 3897.88 577.22 o 2 10 0 1579.47 1955.95 210.25 o 4 10 0 3698.72 4856.02 481.64 o 6 10 0 452.55 351.87 165.18 o 8 10 0 115.93 55.13 157.56 o 10 10 0 2403.98 804.19 642.60 o 12 10 0 23.44 249.80 276.03 o 14 10 0 1269.46 678.28 365.81 o 1 11 0 941.71 673.16 201.25 o 3 11 0 258.13 221.88 139.18 o 5 11 0 943.28 512.09 247.85 o 7 11 0 83.35 23.18 133.61 o 9 11 0 334.23 0.00 180.22 o 11 11 0 152.95 105.55 233.12 o 2 12 0 3704.83 248.61 685.56 o 4 12 0 104.68 0.00 832.21 o 6 12 0 1118.14 180.77 1001.75 o -25 1 1 251.92 72.42 592.15 o -23 1 1 50.34 247.41 411.62 o -21 1 1 3778.88 3108.36 1185.31 o -19 1 1 4496.50 4654.08 863.04 o -17 1 1 20259.46 21887.09 1883.76 o -15 1 1 16913.38 15671.00 1557.00 o -13 1 1 41677.94 46000.84 2397.78 o -11 1 1 27565.85 27805.09 1493.65 o -9 1 1 71227.89 70304.51 2858.20 o -7 1 1 5213.83 5244.16 335.27 o -5 1 1 329.22 141.02 119.53 o -3 1 1 144513.33 159636.78 4469.41 o 3 1 1 59889.89 53109.52 1331.48 o 5 1 1 38972.70 42487.05 1275.93 o 7 1 1 5249.92 5103.60 349.64 o 9 1 1 3053.48 2768.60 353.30 o 11 1 1 63058.04 64287.90 2704.79 o 13 1 1 10684.84 9264.92 993.65 o 15 1 1 9778.18 10242.96 1078.61 o 17 1 1 43.03 298.59 384.19 o 19 1 1 113.07 178.84 345.63 o 21 1 1 61.93 524.50 443.92 o 23 1 1 173.34 349.79 560.62 o -24 2 1 443.87 173.48 406.62 o -22 2 1 1055.15 468.57 485.88 o -20 2 1 5067.55 3654.79 1319.25 o -18 2 1 81.52 214.08 290.96 o -16 2 1 1513.21 1858.54 748.65 o -14 2 1 14906.63 16137.61 1177.09 o -12 2 1 1268.93 1246.91 352.95 o -10 2 1 37545.71 35121.91 1542.85 o -8 2 1 28904.97 28274.69 1061.37 o -6 2 1 177406.75 190179.33 18247.63 o -4 2 1 5012.48 5366.47 254.97 o -2 2 1 330.79 21.19 67.55 o 2 2 1 313581.31 322594.94 9641.63 o 4 2 1 79493.23 80182.24 2284.45 o 6 2 1 98363.28 99322.29 3541.49 o 8 2 1 21331.64 21294.29 1216.79 o 10 2 1 1193.35 1423.62 333.99 o 12 2 1 1630.07 1810.31 405.89 o 14 2 1 17130.34 19028.18 1482.59 o 16 2 1 1030.69 1097.19 468.42 o 18 2 1 587.10 176.70 344.01 o 20 2 1 333.63 236.55 320.22 o 22 2 1 1489.54 1402.69 777.67 o 24 2 1 472.11 542.52 675.80 o -23 3 1 2040.66 1259.13 647.80 o -21 3 1 37.54 88.96 301.76 o -19 3 1 62.77 76.76 208.94 o -17 3 1 91.47 124.29 250.20 o -15 3 1 13762.52 14670.57 1088.28 o -13 3 1 13012.31 11917.95 901.97 o -11 3 1 4684.08 5103.02 498.70 o -9 3 1 139771.95 141279.36 5123.32 o -7 3 1 1377.40 2009.27 234.14 o -5 3 1 44329.00 39562.84 1145.90 o -3 3 1 30582.93 29292.94 828.47 o -1 3 1 105140.97 115154.80 3724.76 o 1 3 1 49585.88 41369.06 856.57 o 3 3 1 1984.01 1817.19 190.80 o 5 3 1 36900.19 33780.39 1070.75 o 7 3 1 14.13 192.40 124.04 o 9 3 1 5384.87 4665.38 396.42 o 11 3 1 12900.46 11983.44 913.71 o 13 3 1 9444.47 9066.69 1433.96 o 15 3 1 9120.85 9975.92 1339.06 o 17 3 1 9454.66 10694.24 1330.12 o 19 3 1 37.41 84.99 318.77 o 21 3 1 1324.20 588.80 412.69 o 23 3 1 768.88 231.41 463.66 o -24 4 1 403.72 260.42 373.03 o -22 4 1 3192.79 2491.21 1012.25 o -20 4 1 45.47 121.01 308.40 o -18 4 1 1923.68 1992.61 596.31 o -16 4 1 736.80 709.62 332.51 o -14 4 1 1393.44 1750.19 403.28 o -12 4 1 34492.05 34235.36 1856.81 o -10 4 1 20443.52 20522.67 973.99 o -8 4 1 104500.24 101214.27 3797.48 o -6 4 1 3240.80 3527.16 259.06 o -4 4 1 34388.70 34152.37 930.20 o -2 4 1 58926.91 57931.28 2001.65 o 0 4 1 35084.31 33409.75 813.35 o 2 4 1 5759.30 5340.82 209.29 o 4 4 1 50510.66 46910.07 1428.87 o 6 4 1 69071.99 67118.91 2320.09 o 8 4 1 2520.27 2091.45 306.58 o 10 4 1 7835.71 7954.80 640.40 o 12 4 1 360.07 547.72 311.81 o 14 4 1 10197.24 11068.41 1042.58 o 16 4 1 694.69 534.27 312.21 o 18 4 1 9568.25 9037.07 1316.62 o 20 4 1 5180.64 3498.22 1526.74 o 22 4 1 511.66 250.39 434.20 o -23 5 1 1974.95 1521.86 766.42 o -21 5 1 1.33 147.86 286.50 o -19 5 1 363.71 342.67 322.10 o -17 5 1 1034.39 1440.98 416.97 o -15 5 1 2453.14 2839.28 482.11 o -13 5 1 112.68 165.64 155.23 o -11 5 1 6188.23 6830.54 580.95 o -9 5 1 21385.32 20468.36 1094.58 o -7 5 1 5962.04 5802.75 357.74 o -5 5 1 12133.91 10806.60 515.65 o -3 5 1 14195.23 13027.23 549.49 o -1 5 1 1064.72 1342.34 136.16 o 1 5 1 8532.10 8492.07 472.86 o 3 5 1 1277.08 1074.04 182.48 o 5 5 1 20200.70 21334.84 768.71 o 7 5 1 5161.20 4940.02 354.48 o 9 5 1 1584.27 1715.34 290.41 o 11 5 1 24483.10 23817.75 1465.33 o 13 5 1 7814.33 8133.13 883.85 o 15 5 1 198.45 373.91 317.96 o 17 5 1 719.38 820.69 427.39 o 19 5 1 668.78 410.79 388.03 o 21 5 1 1976.23 1865.58 799.83 o -22 6 1 656.65 824.13 495.95 o -20 6 1 3920.52 3034.08 806.64 o -18 6 1 2044.18 2374.53 605.45 o -16 6 1 277.05 93.07 218.91 o -14 6 1 2920.27 3195.30 596.08 o -12 6 1 4376.08 5160.59 550.18 o -10 6 1 12775.46 13768.03 944.58 o -8 6 1 6753.58 7278.48 476.72 o -6 6 1 70530.45 70823.06 4386.62 o -4 6 1 1638.18 1629.01 193.48 o -2 6 1 316.68 374.81 105.61 o 0 6 1 3092.79 3905.44 332.85 o 2 6 1 28867.02 31920.13 1247.00 o 4 6 1 6853.55 6553.23 415.86 o 6 6 1 42168.55 42409.91 1360.70 o 8 6 1 43824.70 45259.34 2018.28 o 10 6 1 5572.84 6529.03 526.34 o 12 6 1 299.14 678.41 311.27 o 14 6 1 1493.00 1319.05 357.18 o 16 6 1 5298.30 5570.92 957.69 o 18 6 1 58.20 49.58 232.87 o 20 6 1 6700.89 5895.91 1301.48 o -21 7 1 1.78 347.78 348.23 o -19 7 1 100.20 795.86 538.50 o -17 7 1 693.30 616.71 401.63 o -15 7 1 2896.00 2942.91 551.63 o -13 7 1 127.95 162.92 174.46 o -11 7 1 16.24 201.53 192.16 o -9 7 1 549.28 619.33 200.56 o -7 7 1 151.35 154.85 151.87 o -5 7 1 22.63 180.81 118.33 o -3 7 1 710.44 816.35 174.60 o -1 7 1 4168.20 4865.22 335.76 o 1 7 1 2307.29 2612.73 261.79 o 3 7 1 10122.66 10754.16 637.40 o 5 7 1 86.88 569.23 242.96 o 7 7 1 555.42 374.16 212.09 o 9 7 1 196.70 228.66 192.69 o 11 7 1 62.11 411.68 241.22 o 13 7 1 0.38 212.66 270.11 o 15 7 1 63.76 358.19 249.36 o 17 7 1 3232.64 2413.41 713.96 o 19 7 1 37.72 387.17 315.85 o -18 8 1 15.22 390.31 298.11 o -16 8 1 1590.41 1594.40 649.69 o -14 8 1 101.95 352.45 305.65 o -12 8 1 808.71 926.64 348.40 o -10 8 1 2092.92 1584.56 405.55 o -8 8 1 6156.58 7206.25 634.53 o -6 8 1 4045.49 4068.46 432.86 o -4 8 1 3552.40 4358.48 503.44 o -2 8 1 669.66 763.54 205.49 o 0 8 1 12726.79 14421.25 608.55 o 2 8 1 86.37 204.74 119.04 o 4 8 1 7774.85 9236.48 686.92 o 6 8 1 8196.46 9756.32 677.27 o 8 8 1 12964.81 14251.87 932.96 o 10 8 1 3252.87 3669.30 685.61 o 12 8 1 5096.54 5759.13 1099.60 o 14 8 1 1632.17 1312.48 533.83 o 16 8 1 55.50 392.89 322.99 o 18 8 1 2143.71 1377.80 628.05 o -17 9 1 2714.80 1853.87 519.96 o -15 9 1 48.02 133.60 255.23 o -13 9 1 705.97 944.22 404.37 o -11 9 1 19.31 209.03 260.54 o -9 9 1 578.84 405.91 305.61 o -7 9 1 189.76 165.15 198.90 o -5 9 1 2110.07 2057.24 477.98 o -3 9 1 14584.59 15095.36 1203.45 o -1 9 1 75.35 82.27 98.16 o 1 9 1 3863.19 5298.18 442.96 o 3 9 1 729.53 723.28 172.35 o 5 9 1 982.56 406.52 232.34 o 7 9 1 88.32 61.68 135.35 o 9 9 1 281.21 401.46 222.12 o 11 9 1 2041.15 1197.45 429.09 o 13 9 1 1086.04 1019.31 439.00 o 15 9 1 2505.47 1244.76 606.20 o 17 9 1 10.94 161.16 249.62 o -14 10 1 250.79 96.84 330.98 o -12 10 1 2461.46 1443.04 905.88 o -10 10 1 20.75 160.82 234.63 o -8 10 1 2327.97 1334.27 502.38 o -6 10 1 16.61 114.27 130.73 o -4 10 1 1647.67 1877.42 277.44 o -2 10 1 27.99 107.51 96.59 o 0 10 1 201.50 422.63 136.18 o 2 10 1 3909.50 4102.96 679.40 o 4 10 1 345.67 235.41 188.61 o 8 10 1 135.35 64.34 195.89 o 10 10 1 11.61 90.96 209.51 o 12 10 1 414.38 130.13 276.35 o 14 10 1 232.76 47.71 262.67 o -11 11 1 1648.88 1065.28 1041.34 o -9 11 1 78.99 25.50 302.17 o -7 11 1 467.28 404.56 313.08 o -5 11 1 1521.70 1000.44 310.94 o -3 11 1 1504.43 1113.48 273.13 o -1 11 1 6653.32 7210.68 531.90 o 1 11 1 2446.96 2056.71 529.47 o 3 11 1 3542.22 1824.05 772.67 o 5 11 1 60.53 115.37 123.78 o 7 11 1 12.55 69.63 148.27 o 9 11 1 908.39 139.31 209.46 o 11 11 1 1390.98 644.39 569.98 o -6 12 1 248.45 116.74 1005.45 o -4 12 1 0.51 154.39 681.58 o -2 12 1 111.48 116.74 613.81 o 2 12 1 161.79 109.21 915.06 o 4 12 1 74.96 3.77 1114.64 o 6 12 1 134.55 45.19 485.77 o -24 0 2 2085.81 1442.41 964.27 o -22 0 2 7411.59 9137.17 4244.93 o -20 0 2 9773.91 12591.95 2431.25 o -18 0 2 102.36 50.67 494.52 o -16 0 2 4252.72 5656.05 1071.41 o -14 0 2 26040.26 27296.06 2851.62 o -12 0 2 72058.95 75850.41 4930.15 o -10 0 2 58695.82 61062.18 4683.78 o -8 0 2 72241.07 76283.07 4116.91 o -6 0 2 78359.00 72893.09 2913.16 o 6 0 2 137036.98 130142.95 7451.28 o 8 0 2 45959.80 39457.64 1948.31 o 10 0 2 155691.20 144378.92 10153.60 o 12 0 2 505.30 203.36 378.90 o 14 0 2 43598.24 45921.11 4169.79 o 16 0 2 38538.52 45876.72 4639.51 o 18 0 2 7904.23 10491.48 2082.43 o 20 0 2 86.56 5.62 585.78 o 22 0 2 5520.74 5781.58 1773.76 o 24 0 2 6478.09 7784.93 2542.55 o -25 1 2 2971.83 2717.08 1391.22 o -23 1 2 12.12 147.35 489.12 o -21 1 2 916.88 865.70 632.65 o -19 1 2 38.85 0.00 399.25 o -17 1 2 1632.22 2220.85 557.47 o -15 1 2 17794.37 18911.20 1385.86 o -13 1 2 4513.40 4957.18 599.03 o -11 1 2 26932.02 27385.05 1289.58 o -9 1 2 74.94 65.43 135.83 o -7 1 2 50618.48 46868.48 1499.38 o -5 1 2 296610.75 334125.19 15723.56 o 3 1 2 44764.61 54949.68 2057.22 o 5 1 2 54072.38 46714.70 1517.72 o 7 1 2 77404.20 73765.20 2768.59 o 9 1 2 151670.66 149364.63 6266.84 o 11 1 2 1099.48 1106.63 320.19 o 13 1 2 10458.80 9947.33 928.35 o 15 1 2 7915.38 7853.94 985.14 o 17 1 2 365.94 371.11 326.37 o 19 1 2 11489.22 12274.22 1443.20 o 21 1 2 2073.81 686.62 812.32 o 23 1 2 1302.15 640.43 554.68 o -24 2 2 1224.63 644.73 655.30 o -22 2 2 409.36 192.06 403.96 o -20 2 2 2144.42 1858.01 914.95 o -18 2 2 18128.25 19930.95 2231.71 o -16 2 2 4205.64 4874.69 694.98 o -14 2 2 31537.05 34917.02 2134.18 o -12 2 2 29.31 15.06 180.77 o -10 2 2 4541.39 4618.34 498.09 o -8 2 2 73839.91 79947.28 9861.04 o -6 2 2 70947.41 67204.27 2008.64 o 0 2 2 202107.13 244863.16 9041.00 o 2 2 2 126212.83 142082.88 4018.35 o 4 2 2 12252.19 10655.98 439.43 o 6 2 2 104.25 156.69 115.03 o 8 2 2 51197.93 52419.42 2126.53 o 10 2 2 3028.36 3118.09 513.19 o 12 2 2 135682.56 138655.45 7101.29 o 14 2 2 5835.45 6864.36 921.78 o 16 2 2 304.62 271.40 313.27 o 18 2 2 1566.08 1863.11 661.44 o 20 2 2 168.82 131.32 270.50 o 22 2 2 60.48 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