#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/97/2219793.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_2219793_Fobs loop_ _publ_author_name 'Klatt, Kristina' 'N\"ather, Christian' 'Tuczek, Felix' _publ_section_title ; [Bis(diphenylphosphino)methane-\k^2^P,P'][bis(diphenylphosphinomethyl)diethoxysilane-\k^2^P,P']bis(dinitrogen)molybdenum(0) benzene 0.7-solvate ; _journal_coeditor_code BT2807 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1382 _journal_volume 64 _journal_year 2008 _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 96.114 _cell_angle_gamma 90.000 _cell_length_a 26.3512 _cell_length_b 18.2414 _cell_length_c 24.3498 _exptl_crystal_F_000 4603.20 _reflns_d_resolution_high 0.8100 _[local]_cod_data_source_file bt2807Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Felix36 bei 220 K in C2c C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 539.19 _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 6 0 0 41561.99 61042.30 652.73 o 8 0 0 5409.75 2281.03 356.48 o 10 0 0 59076.14 64523.81 726.78 o 12 0 0 94759.23 78943.89 1217.92 o 14 0 0 79802.87 83613.88 1233.01 o 16 0 0 15798.21 12945.26 280.48 o 18 0 0 5667.02 5584.52 632.05 o 20 0 0 110.99 493.42 225.10 o 22 0 0 59164.27 55988.21 3185.96 o 24 0 0 54014.93 50707.98 1390.43 o 26 0 0 6994.53 6895.16 253.91 o 28 0 0 1040.66 1385.22 258.88 o 30 0 0 833.63 697.26 321.59 o 32 0 0 9994.49 10426.83 893.28 o 5 1 0 44817.16 25773.82 605.43 o 7 1 0 226001.30 274118.66 7300.31 o 9 1 0 68665.66 52845.73 1456.11 o 11 1 0 3418.24 1958.98 148.44 o 13 1 0 3462.09 3725.75 203.54 o 15 1 0 5468.73 3786.94 164.13 o 17 1 0 10458.04 12458.46 243.99 o 19 1 0 28718.87 28457.83 354.34 o 21 1 0 27803.54 28840.34 222.83 o 23 1 0 28.59 -187.73 212.11 o 25 1 0 109.63 187.49 157.03 o 27 1 0 621.39 468.91 181.66 o 29 1 0 3120.15 3284.39 183.60 o 31 1 0 20256.15 19660.87 622.97 o 4 2 0 5514.57 1993.62 224.23 o 6 2 0 1119.26 2682.13 236.26 o 8 2 0 26916.72 20512.94 261.93 o 10 2 0 77598.44 78407.11 939.94 o 12 2 0 18635.53 13510.42 307.79 o 14 2 0 3634.53 3308.33 137.65 o 16 2 0 553.59 306.63 109.21 o 18 2 0 11180.33 12418.81 255.90 o 20 2 0 1320.21 929.23 226.43 o 22 2 0 34698.55 34806.70 490.27 o 24 2 0 21705.54 20871.65 213.63 o 26 2 0 3943.15 3686.06 293.23 o 28 2 0 279.54 286.64 155.23 o 30 2 0 181.50 243.83 238.13 o 32 2 0 8137.64 8451.51 611.88 o 1 3 0 30661.28 26660.48 1447.21 o 3 3 0 140755.14 163421.09 1376.69 o 5 3 0 17118.71 15152.93 1682.54 o 7 3 0 91559.05 97543.89 1208.96 o 9 3 0 60468.67 53592.79 1108.08 o 11 3 0 3436.07 3507.59 145.39 o 13 3 0 5308.37 5412.98 170.32 o 15 3 0 3040.00 3483.70 206.87 o 17 3 0 186.67 -392.12 392.12 o 19 3 0 13231.42 13355.99 581.85 o 21 3 0 24492.00 25855.25 256.94 o 23 3 0 68.67 -169.76 169.76 o 25 3 0 310.69 749.76 171.17 o 27 3 0 88.52 236.90 168.93 o 29 3 0 2646.87 2899.94 268.16 o 31 3 0 10302.73 9531.39 255.23 o 0 4 0 11888.07 11959.61 364.94 o 2 4 0 92980.02 97512.32 2276.17 o 4 4 0 13990.34 12347.72 487.42 o 6 4 0 2641.06 3167.62 194.97 o 8 4 0 6485.47 6663.59 532.84 o 10 4 0 87948.52 84642.62 1589.03 o 12 4 0 111177.85 101460.18 2236.54 o 14 4 0 1533.87 1192.56 123.48 o 16 4 0 82.93 -217.72 217.72 o 18 4 0 3277.04 3009.42 193.25 o 20 4 0 411.67 580.53 159.47 o 22 4 0 20742.12 21308.93 753.20 o 24 4 0 7975.37 7454.35 179.95 o 26 4 0 4655.29 4993.67 201.52 o 28 4 0 2824.09 3107.94 176.81 o 30 4 0 616.21 589.55 293.57 o 1 5 0 139879.88 174044.42 6652.13 o 3 5 0 13972.20 13216.92 238.03 o 5 5 0 49348.45 49714.71 469.63 o 7 5 0 21868.51 19817.04 880.32 o 9 5 0 25220.88 23756.54 316.66 o 11 5 0 5695.35 5363.79 155.40 o 13 5 0 2006.18 2561.35 148.23 o 15 5 0 156.64 -136.64 136.64 o 17 5 0 307.78 -99.47 190.24 o 19 5 0 5191.28 5060.91 233.10 o 21 5 0 21664.88 21819.02 619.36 o 23 5 0 11199.92 11086.44 313.62 o 25 5 0 4282.53 4535.72 218.34 o 27 5 0 827.26 1126.56 168.18 o 29 5 0 3933.23 3676.33 350.31 o 31 5 0 4397.32 4509.04 238.53 o 0 6 0 175418.86 210199.50 7977.17 o 2 6 0 215982.55 224506.92 6698.45 o 4 6 0 44158.43 42204.16 744.49 o 6 6 0 2439.95 2006.10 153.29 o 8 6 0 13882.92 12207.28 336.29 o 10 6 0 128640.60 130724.44 1284.46 o 12 6 0 69058.01 65983.90 701.48 o 14 6 0 22758.41 20989.09 194.73 o 16 6 0 9426.53 10056.92 315.05 o 18 6 0 1576.04 1547.67 171.51 o 20 6 0 11835.68 13024.14 240.79 o 22 6 0 12264.12 11914.73 392.31 o 24 6 0 5484.05 5602.16 345.98 o 26 6 0 3915.26 4091.64 169.43 o 28 6 0 6208.31 6166.13 324.88 o 30 6 0 27.23 -85.29 192.13 o 1 7 0 28717.36 31481.87 1794.84 o 3 7 0 197842.69 203300.13 6458.29 o 5 7 0 64591.65 62025.45 1044.38 o 7 7 0 48127.12 49378.37 1420.67 o 9 7 0 27720.22 24855.20 478.27 o 11 7 0 1744.26 1846.73 158.73 o 13 7 0 1077.07 907.39 201.73 o 15 7 0 1403.83 1116.88 212.94 o 17 7 0 688.80 -29.46 213.75 o 19 7 0 25354.31 26481.62 652.23 o 21 7 0 21345.44 21152.45 625.20 o 23 7 0 2697.81 2485.68 152.28 o 25 7 0 837.87 624.22 183.89 o 27 7 0 140.72 -165.78 165.78 o 29 7 0 3137.34 3710.03 335.48 o 0 8 0 113377.64 132518.86 2374.44 o 2 8 0 69205.41 70297.66 2499.09 o 4 8 0 13137.57 11537.87 342.48 o 6 8 0 12381.01 12553.78 275.14 o 8 8 0 8527.45 7992.04 197.96 o 10 8 0 113740.99 111416.74 1447.00 o 12 8 0 85826.08 82569.11 1538.15 o 14 8 0 13393.03 15019.86 391.93 o 16 8 0 691.65 432.32 180.73 o 18 8 0 1948.87 1790.31 182.18 o 20 8 0 3624.17 3810.28 298.03 o 22 8 0 2211.77 1784.58 250.26 o 24 8 0 7071.83 7661.44 206.07 o 26 8 0 5207.27 4975.98 329.62 o 28 8 0 6877.74 6776.43 260.76 o 30 8 0 775.59 565.46 225.64 o 1 9 0 15743.63 18042.90 723.76 o 3 9 0 128015.82 121633.45 3973.19 o 5 9 0 39786.38 37047.04 1242.45 o 7 9 0 20671.76 19082.46 505.82 o 9 9 0 3320.69 2353.71 146.65 o 11 9 0 184.65 224.29 232.00 o 13 9 0 4.66 117.86 186.24 o 15 9 0 14290.62 14118.61 517.26 o 17 9 0 11.07 -172.62 172.62 o 19 9 0 12748.44 12601.09 356.65 o 21 9 0 9842.25 9515.56 321.37 o 23 9 0 572.52 442.49 178.10 o 25 9 0 1447.85 1153.72 198.99 o 27 9 0 1512.03 1780.46 195.20 o 29 9 0 4415.13 4069.27 217.10 o 0 10 0 152224.59 177469.94 1796.43 o 2 10 0 30063.25 30290.73 1103.27 o 4 10 0 18150.47 14063.49 399.49 o 6 10 0 628.88 805.36 133.17 o 8 10 0 10805.69 11162.37 281.73 o 10 10 0 62890.34 65010.80 672.51 o 12 10 0 63443.28 70208.89 286.05 o 14 10 0 4578.10 5768.48 203.91 o 16 10 0 111.36 -83.66 161.46 o 18 10 0 76.37 -146.92 205.34 o 20 10 0 4920.83 4581.17 169.78 o 22 10 0 19090.37 20021.09 355.46 o 24 10 0 8650.70 8797.46 453.32 o 26 10 0 1629.61 1377.97 163.62 o 28 10 0 3778.86 3318.51 230.88 o 1 11 0 13552.82 17398.44 520.98 o 3 11 0 80079.73 65757.47 2164.57 o 5 11 0 76093.23 71094.34 2336.07 o 7 11 0 27549.74 27328.31 804.69 o 9 11 0 25313.50 27075.46 551.99 o 11 11 0 1095.63 702.93 168.50 o 13 11 0 1.90 1746.20 1022.55 o 15 11 0 1060.21 1222.49 211.28 o 17 11 0 978.92 1148.97 152.09 o 19 11 0 30255.02 30143.56 771.78 o 21 11 0 19957.15 20744.98 631.01 o 23 11 0 1918.98 1613.20 172.28 o 25 11 0 16.89 459.84 187.20 o 27 11 0 227.64 465.69 192.37 o 0 12 0 81125.09 101808.96 7598.69 o 2 12 0 47089.31 53788.45 3226.99 o 4 12 0 2023.16 1665.68 224.41 o 6 12 0 149.85 54.69 164.05 o 8 12 0 3148.37 3412.66 222.33 o 10 12 0 33524.33 33904.24 963.59 o 12 12 0 23116.51 24033.61 620.13 o 14 12 0 8271.39 8411.27 214.14 o 16 12 0 3816.02 3928.26 185.62 o 18 12 0 5854.97 5614.06 179.02 o 20 12 0 4406.26 4822.10 266.57 o 22 12 0 15266.81 15540.65 342.96 o 24 12 0 5853.83 5614.43 190.33 o 26 12 0 990.11 1527.67 361.96 o 1 13 0 8621.12 12198.24 404.25 o 3 13 0 43289.59 40644.55 1421.13 o 5 13 0 6232.83 8018.33 470.29 o 7 13 0 640.52 4375.57 565.31 o 9 13 0 9395.92 11239.42 1274.99 o 11 13 0 2141.94 2117.83 269.89 o 13 13 0 729.66 953.62 154.42 o 15 13 0 2569.81 2931.38 128.71 o 17 13 0 2679.45 2926.80 169.23 o 19 13 0 9741.06 10382.83 223.71 o 21 13 0 6523.58 5947.57 352.00 o 23 13 0 271.77 250.21 146.18 o 25 13 0 49.54 -223.20 223.20 o 0 14 0 38270.01 51518.12 1828.01 o 2 14 0 22215.69 27384.13 895.78 o 4 14 0 481.75 231.77 230.25 o 6 14 0 54.31 417.47 187.60 o 8 14 0 6611.45 6843.23 222.05 o 10 14 0 20215.82 18114.33 568.31 o 12 14 0 14259.70 15081.31 323.51 o 14 14 0 1298.01 1291.74 156.31 o 16 14 0 2116.16 2122.16 191.52 o 18 14 0 3756.14 4268.04 205.41 o 20 14 0 61.02 -35.56 267.50 o 22 14 0 5964.23 5384.76 190.12 o 24 14 0 1546.93 1759.12 225.34 o 1 15 0 1198.70 1461.52 143.00 o 3 15 0 181.71 117.18 220.40 o 5 15 0 20.58 534.64 185.04 o 7 15 0 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