#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:28:50 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180785 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/16/2011602.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_2011602_Fobs loop_ _publ_author_name 'Cortes-Figueroa, Jose E.' 'Leon-Velazquez, Madeline S.' 'Ramos, Johanna' 'Jasinski, Jerry P.' 'Keene, David A.' 'Zubkowski, Jeffrey D.' 'Valente, Edward J.' _publ_section_title ; cis-Tetracarbonylbis(tricyclohexylphosphine)molybdenum(0) and pentacarbonyl(tricyclohexylphosphine)molybdenum(0) ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1435 _journal_page_last 1437 _journal_volume 56 _journal_year 2000 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.149 _cell_angle_gamma 90.000 _cell_length_a 11.7847 _cell_length_b 16.7601 _cell_length_c 12.7795 _exptl_crystal_F_000 1072.00 _reflns_d_resolution_high 0.8407 _cod_data_source_file fr1291IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title 'jsu286A in P2(1)/n Mo(PCyhex3)(CO)5 ejv/jdz 9/98' _shelx_refln_list_code 4 _shelx_f_calc_maximum 243.16 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 42.65 76.58 50.57 o 4 0 0 22774.62 23452.22 166.15 o 6 0 0 301.67 317.86 79.46 o 8 0 0 11772.90 11938.50 206.61 o 10 0 0 22.90 -36.12 98.25 o 12 0 0 1059.50 840.88 127.14 o 14 0 0 0.84 7.22 114.14 o 1 1 0 6113.57 6074.00 59.24 o 2 1 0 59127.30 62369.71 187.83 o 3 1 0 286.36 245.62 56.35 o 4 1 0 93.02 104.03 56.35 o 5 1 0 1003.63 1111.06 63.57 o 6 1 0 19290.65 16800.29 199.38 o 7 1 0 236.55 270.18 73.69 o 8 1 0 297.78 206.61 83.80 o 9 1 0 74.89 108.36 86.69 o 10 1 0 3330.05 2763.93 157.48 o 11 1 0 25.49 21.67 124.25 o 12 1 0 54.18 28.90 106.92 o 13 1 0 53.07 23.12 66.46 o 0 2 0 14468.39 15645.89 83.80 o 1 2 0 11237.40 12938.31 86.69 o 2 2 0 181.10 143.04 54.90 o 3 2 0 3565.14 3577.36 78.02 o 4 2 0 36067.30 33378.09 209.50 o 5 2 0 385.61 325.08 59.24 o 6 2 0 31.69 57.79 69.35 o 7 2 0 1900.83 1849.36 99.69 o 8 2 0 4411.39 3633.71 131.48 o 9 2 0 4055.69 4282.43 173.38 o 10 2 0 54.71 21.67 99.69 o 11 2 0 384.50 296.19 127.14 o 12 2 0 358.71 314.97 131.48 o 13 2 0 280.86 300.52 119.92 o 1 3 0 6775.22 7177.83 80.91 o 2 3 0 28973.77 33771.07 161.82 o 3 3 0 12539.19 11859.03 124.25 o 4 3 0 34.58 0.00 67.91 o 5 3 0 4633.58 4756.33 108.36 o 6 3 0 1266.61 1190.53 72.24 o 7 3 0 5595.77 6141.90 154.60 o 8 3 0 130.21 184.94 80.91 o 9 3 0 1904.75 1823.35 119.92 o 10 3 0 762.82 713.74 112.70 o 11 3 0 1105.28 1441.92 141.59 o 12 3 0 17.46 27.45 83.80 o 13 3 0 148.08 186.38 124.25 o 0 4 0 576.65 709.40 53.46 o 1 4 0 1505.91 1470.82 59.24 o 2 4 0 36.09 49.12 59.24 o 3 4 0 27914.76 26200.25 189.27 o 4 4 0 24.26 11.56 57.79 o 5 4 0 12357.96 14552.16 170.49 o 6 4 0 106.13 102.58 52.01 o 7 4 0 4892.07 4897.92 135.81 o 8 4 0 5.65 7.22 60.68 o 9 4 0 674.19 751.30 89.58 o 10 4 0 15.18 17.34 79.46 o 11 4 0 425.74 440.67 135.81 o 12 4 0 1.22 -28.90 109.81 o 13 4 0 930.55 888.56 145.93 o 1 5 0 2453.53 2281.36 65.02 o 2 5 0 175.54 197.94 53.46 o 3 5 0 18591.05 20886.23 174.82 o 4 5 0 1057.24 1200.64 70.80 o 5 5 0 1686.61 1814.69 86.69 o 6 5 0 145.64 117.03 59.24 o 7 5 0 2657.63 3021.11 122.81 o 8 5 0 18.03 -7.22 78.02 o 9 5 0 602.66 657.39 108.36 o 10 5 0 386.92 312.08 95.36 o 11 5 0 692.96 814.87 112.70 o 12 5 0 12.51 15.89 122.81 o 13 5 0 253.62 278.85 106.92 o 0 6 0 253.10 306.30 56.35 o 1 6 0 5827.73 5657.89 92.47 o 2 6 0 0.63 4.33 47.68 o 3 6 0 8984.86 9641.24 138.70 o 4 6 0 8561.48 9071.99 140.15 o 5 6 0 1337.59 1306.11 70.80 o 6 6 0 574.98 593.82 73.69 o 7 6 0 897.37 801.87 89.58 o 8 6 0 627.55 501.35 86.69 o 9 6 0 137.73 231.17 76.58 o 10 6 0 19.85 14.45 88.13 o 11 6 0 388.26 497.02 108.36 o 12 6 0 449.31 369.87 106.92 o 13 6 0 7.14 -41.90 104.03 o 1 7 0 1873.56 2024.18 69.35 o 2 7 0 2177.31 2074.75 75.13 o 3 7 0 2965.74 3054.34 98.25 o 4 7 0 36.55 40.45 59.24 o 5 7 0 4365.46 4185.63 121.36 o 6 7 0 4115.46 3835.98 128.59 o 7 7 0 358.63 494.13 92.47 o 8 7 0 12.69 31.79 54.90 o 9 7 0 18.41 26.01 65.02 o 10 7 0 539.29 557.70 92.47 o 11 7 0 121.85 127.14 78.02 o 12 7 0 2.59 2.89 89.58 o 13 7 0 50.91 91.02 91.02 o 0 8 0 6734.70 6770.40 112.70 o 1 8 0 114.49 114.14 59.24 o 2 8 0 119.20 143.04 62.13 o 3 8 0 13.76 34.68 65.02 o 4 8 0 1393.26 1345.12 80.91 o 5 8 0 880.30 910.23 83.80 o 6 8 0 37.37 39.01 78.02 o 7 8 0 57.82 56.35 57.79 o 8 8 0 15.69 37.57 66.46 o 9 8 0 69.19 49.12 73.69 o 10 8 0 0.06 24.56 104.03 o 11 8 0 34.29 56.35 115.59 o 12 8 0 127.17 156.04 102.58 o 1 9 0 95.02 148.82 53.46 o 2 9 0 478.83 447.89 53.46 o 3 9 0 37.35 67.91 57.79 o 4 9 0 196.90 255.73 63.57 o 5 9 0 9.65 10.11 75.13 o 6 9 0 1690.23 1577.74 89.58 o 7 9 0 18.32 28.90 49.12 o 8 9 0 2.19 23.12 65.02 o 9 9 0 74.84 73.69 78.02 o 10 9 0 751.06 905.90 114.14 o 11 9 0 2.42 -10.11 104.03 o 12 9 0 28.02 30.34 79.46 o 0 10 0 3137.13 3243.61 115.59 o 1 10 0 125.10 108.36 60.68 o 2 10 0 163.39 180.60 50.57 o 3 10 0 317.06 306.30 57.79 o 4 10 0 515.52 533.14 82.35 o 5 10 0 88.58 83.80 65.02 o 6 10 0 24.85 21.67 53.46 o 7 10 0 117.98 111.25 76.58 o 8 10 0 884.96 778.75 98.25 o 9 10 0 80.34 89.58 96.80 o 10 10 0 13.15 17.34 99.69 o 11 10 0 12.48 36.12 108.36 o 12 10 0 30.30 39.01 91.02 o 1 11 0 628.39 624.16 80.91 o 2 11 0 2665.07 2824.61 115.59 o 3 11 0 40.07 27.45 56.35 o 4 11 0 282.73 268.74 67.91 o 5 11 0 71.86 53.46 69.35 o 6 11 0 271.83 167.60 78.02 o 7 11 0 165.56 200.83 91.02 o 8 11 0 0.04 -14.45 124.25 o 9 11 0 134.20 114.14 106.92 o 10 11 0 83.91 85.24 92.47 o 11 11 0 0.20 -10.11 67.91 o 0 12 0 787.61 901.56 83.80 o 1 12 0 234.91 231.17 78.02 o 2 12 0 114.48 83.80 72.24 o 3 12 0 11.76 26.01 73.69 o 4 12 0 1067.28 1043.16 109.81 o 5 12 0 14.59 11.56 70.80 o 6 12 0 23.07 49.12 72.24 o 7 12 0 211.96 244.17 104.03 o 8 12 0 564.66 563.48 131.48 o 9 12 0 3.18 -39.01 109.81 o 10 12 0 2.41 -31.79 88.13 o 11 12 0 19.06 -14.45 111.25 o 1 13 0 312.62 291.85 80.91 o 2 13 0 716.68 755.64 96.80 o 3 13 0 483.76 462.34 89.58 o 4 13 0 114.25 92.47 80.91 o 5 13 0 352.95 374.21 78.02 o 6 13 0 136.37 147.37 82.35 o 7 13 0 154.11 255.73 82.35 o 8 13 0 37.03 40.45 82.35 o 9 13 0 137.09 89.58 111.25 o 10 13 0 16.07 37.57 79.46 o 0 14 0 624.85 511.46 82.35 o 1 14 0 553.92 563.48 106.92 o 2 14 0 30.73 13.00 95.36 o 3 14 0 496.49 534.58 98.25 o 4 14 0 69.62 104.03 80.91 o 5 14 0 252.26 257.18 106.92 o 6 14 0 180.96 127.14 102.58 o 7 14 0 453.55 504.24 124.25 o 8 14 0 141.87 160.37 76.58 o 9 14 0 50.39 44.79 52.01 o 1 15 0 882.28 884.23 105.47 o 2 15 0 57.41 65.02 85.24 o 3 15 0 89.42 98.25 60.68 o 4 15 0 57.21 44.79 75.13 o 5 15 0 209.23 249.95 105.47 o 6 15 0 13.10 17.34 98.25 o 7 15 0 191.16 319.30 118.47 o 8 15 0 21.44 54.90 111.25 o 9 15 0 113.52 125.70 93.91 o 0 16 0 285.75 359.76 75.13 o 1 16 0 476.83 475.34 101.14 o 2 16 0 4.43 28.90 106.92 o 3 16 0 449.77 392.99 98.25 o 4 16 0 325.25 223.95 117.03 o 5 16 0 649.04 820.65 122.81 o 6 16 0 0.12 -10.11 93.91 o 7 16 0 44.43 59.24 117.03 o 8 16 0 0.55 -7.22 89.58 o 1 17 0 174.24 158.93 102.58 o 2 17 0 381.39 287.52 104.03 o 3 17 0 393.08 404.55 130.03 o 4 17 0 7.95 30.34 85.24 o 5 17 0 244.17 271.62 122.81 o 6 17 0 163.72 108.36 109.81 o 7 17 0 232.27 225.39 88.13 o 0 18 0 622.13 710.85 150.26 o 1 18 0 269.87 252.84 118.47 o 2 18 0 0.69 1.44 80.91 o 3 18 0 47.13 67.91 109.81 o 4 18 0 824.83 888.56 150.26 o 5 18 0 177.43 202.27 105.47 o 6 18 0 18.64 40.45 105.47 o 1 19 0 18.38 43.34 117.03 o 2 19 0 875.22 1027.26 148.82 o 3 19 0 14.58 18.78 89.58 o 4 19 0 4.28 37.57 73.69 o -13 0 1 43.64 21.67 96.80 o -11 0 1 2499.44 2612.22 166.15 o -9 0 1 1629.49 1254.10 108.36 o -7 0 1 6331.41 6449.65 145.93 o -5 0 1 1330.22 1537.28 70.80 o -3 0 1 11.67 4.33 46.23 o -1 0 1 951.67 878.45 46.23 o 1 0 1 55514.21 53453.77 147.37 o 3 0 1 3349.29 3203.15 67.91 o 5 0 1 13424.54 14244.42 158.93 o 7 0 1 573.22 601.04 75.13 o 9 0 1 14037.03 14227.08 257.18 o 11 0 1 113.08 117.03 85.24 o 13 0 1 155.01 114.14 93.91 o -13 1 1 244.30 262.96 112.70 o -12 1 1 0.65 -24.56 101.14 o -11 1 1 28.94 54.90 83.80 o -10 1 1 49.69 67.91 95.36 o -9 1 1 3084.75 3898.11 144.48 o -8 1 1 21.04 10.11 53.46 o -7 1 1 17.32 50.57 57.79 o -6 1 1 556.34 528.80 72.24 o -5 1 1 13576.95 14234.30 154.60 o -4 1 1 2866.04 2748.04 75.13 o -3 1 1 1471.69 1413.03 57.79 o -2 1 1 1411.45 1576.29 59.24 o -1 1 1 27225.51 25862.16 112.70 o 0 1 1 1014.92 1328.69 72.96 o 1 1 1 3.69 1.44 46.23 o 2 1 1 1934.49 2018.40 63.57 o 3 1 1 1416.39 1431.81 66.46 o 4 1 1 325.16 277.40 60.68 o 5 1 1 1016.53 1229.54 73.69 o 6 1 1 1010.23 1037.38 72.24 o 7 1 1 5145.08 4857.46 130.03 o 8 1 1 585.29 549.03 83.80 o 9 1 1 123.40 157.48 102.58 o 10 1 1 72.59 95.36 91.02 o 11 1 1 817.37 780.20 119.92 o 12 1 1 67.17 52.01 117.03 o 13 1 1 8.86 5.78 96.80 o -13 2 1 2.58 17.34 118.47 o -12 2 1 382.39 426.22 99.69 o -11 2 1 140.64 242.73 106.92 o -10 2 1 463.81 320.75 86.69 o -9 2 1 772.12 832.21 114.14 o -8 2 1 3777.77 3968.90 130.03 o -7 2 1 2549.75 2717.69 102.58 o -6 2 1 1487.50 1375.46 76.58 o -5 2 1 418.77 421.89 65.02 o -4 2 1 4339.00 4438.47 89.58 o -3 2 1 2813.04 2922.86 76.58 o -2 2 1 14827.61 13968.46 108.36 o -1 2 1 321.42 297.63 49.12 o 0 2 1 25475.96 30028.94 1848.64 o 1 2 1 9719.41 10155.60 86.69 o 2 2 1 11714.55 12626.23 108.36 o 3 2 1 2848.60 3064.45 72.24 o 4 2 1 210.56 183.49 69.35 o 5 2 1 6577.41 6149.13 111.25 o 6 2 1 2718.42 2626.67 82.35 o 7 2 1 188.73 294.74 72.24 o 8 2 1 3688.14 3614.92 134.37 o 9 2 1 191.12 187.83 76.58 o 10 2 1 618.62 598.15 89.58 o 11 2 1 70.46 95.36 98.25 o 12 2 1 338.03 296.19 108.36 o 13 2 1 417.42 372.76 138.70 o -13 3 1 22.24 54.90 105.47 o -12 3 1 164.23 141.59 109.81 o -11 3 1 36.16 37.57 73.69 o -10 3 1 473.78 518.69 86.69 o -9 3 1 1031.91 1165.96 111.25 o -8 3 1 2456.68 1780.01 117.03 o -7 3 1 788.68 785.98 98.25 o -6 3 1 1603.56 1772.79 82.35 o -5 3 1 199.04 228.28 59.24 o -4 3 1 3189.79 3180.03 89.58 o -3 3 1 7523.48 7336.76 102.58 o -2 3 1 12062.04 10693.07 104.03 o -1 3 1 5936.48 5709.90 78.02 o 0 3 1 21164.37 26506.72 971.64 o 1 3 1 465.01 452.23 52.01 o 2 3 1 9357.81 9834.85 102.58 o 3 3 1 1247.06 1384.13 72.24 o 4 3 1 9237.43 9564.67 128.59 o 5 3 1 103.27 137.26 66.46 o 6 3 1 499.95 551.92 69.35 o 7 3 1 327.19 275.96 78.02 o 8 3 1 4046.03 3672.72 157.48 o 9 3 1 598.09 550.47 91.02 o 10 3 1 228.57 267.29 104.03 o 11 3 1 180.89 206.61 67.91 o 12 3 1 777.17 783.09 145.93 o 13 3 1 46.03 40.45 93.91 o -13 4 1 143.33 166.15 119.92 o -12 4 1 434.92 449.34 151.71 o -11 4 1 82.70 122.81 104.03 o -10 4 1 204.33 150.26 86.69 o -9 4 1 233.63 163.26 102.58 o -8 4 1 1148.02 1245.43 111.25 o -7 4 1 692.57 826.43 79.46 o -6 4 1 3951.17 3438.66 104.03 o -5 4 1 2327.40 2511.09 79.46 o -4 4 1 14993.72 15603.99 163.26 o -3 4 1 2803.67 2867.96 70.80 o -2 4 1 30586.11 29403.40 174.82 o -1 4 1 6172.97 6020.54 88.13 o 0 4 1 68.22 181.02 39.84 o 1 4 1 11.13 34.68 52.01 o 2 4 1 29354.83 30135.92 177.71 o 3 4 1 2172.86 2324.71 75.13 o 4 4 1 16119.44 19311.38 180.60 o 5 4 1 600.02 564.92 63.57 o 6 4 1 2754.72 2343.49 96.80 o 7 4 1 923.63 994.03 88.13 o 8 4 1 492.35 710.85 92.47 o 9 4 1 7.58 -28.90 60.68 o 10 4 1 704.88 635.72 109.81 o 11 4 1 35.92 24.56 99.69 o 12 4 1 252.38 397.32 124.25 o 13 4 1 26.44 5.78 93.91 o -13 5 1 14.01 14.45 122.81 o -12 5 1 583.97 741.19 134.37 o -11 5 1 119.04 154.60 106.92 o -10 5 1 283.77 291.85 82.35 o -9 5 1 106.67 93.91 86.69 o -8 5 1 2345.63 1832.02 117.03 o -7 5 1 5.11 -13.00 69.35 o -6 5 1 931.23 1147.18 88.13 o -5 5 1 72.87 40.45 63.57 o -4 5 1 11280.05 10217.72 140.15 o -3 5 1 55.99 86.69 62.13 o -2 5 1 6161.39 5558.20 96.80 o -1 5 1 2169.51 2372.38 72.24 o 0 5 1 22.60 27.39 36.26 o 1 5 1 7045.22 6997.23 98.25 o 2 5 1 5675.84 5899.17 96.80 o 3 5 1 941.83 771.53 67.91 o 4 5 1 4497.63 3882.21 98.25 o 5 5 1 2603.06 2872.29 95.36 o 6 5 1 475.99 722.41 66.46 o 7 5 1 219.12 212.39 65.02 o 8 5 1 1711.64 1543.06 108.36 o 9 5 1 16.11 -7.22 80.91 o 10 5 1 216.98 254.29 102.58 o 11 5 1 247.95 234.06 131.48 o 12 5 1 562.65 680.51 124.25 o 13 5 1 10.13 10.11 135.81 o -13 6 1 33.17 79.46 82.35 o -12 6 1 56.33 73.69 105.47 o -11 6 1 265.75 296.19 127.14 o -10 6 1 811.83 800.43 108.36 o -9 6 1 0.53 10.11 72.24 o -8 6 1 60.38 47.68 62.13 o -7 6 1 837.04 794.65 96.80 o -6 6 1 1677.21 1395.69 91.02 o -5 6 1 1361.56 1255.54 86.69 o -4 6 1 44.59 65.02 54.90 o -3 6 1 4335.06 4551.16 106.92 o -2 6 1 4871.30 4291.10 95.36 o -1 6 1 579.39 693.51 59.24 o 0 6 1 669.15 818.45 43.19 o 1 6 1 5316.33 5917.96 99.69 o 2 6 1 4112.19 4002.13 89.58 o 3 6 1 1225.58 1220.87 70.80 o 4 6 1 11.13 7.22 54.90 o 5 6 1 7141.73 6745.83 141.59 o 6 6 1 3212.96 3106.35 112.70 o 7 6 1 0.70 4.33 52.01 o 8 6 1 4.36 27.45 69.35 o 9 6 1 658.68 566.37 109.81 o 10 6 1 593.44 689.18 106.92 o 11 6 1 1.85 7.22 109.81 o 12 6 1 6.77 26.01 112.70 o 13 6 1 433.84 290.41 137.26 o -13 7 1 169.20 180.60 127.14 o -12 7 1 504.02 692.07 137.26 o -11 7 1 8.34 20.23 80.91 o -10 7 1 14.26 15.89 115.59 o -9 7 1 352.03 436.33 85.24 o -8 7 1 510.31 440.67 78.02 o -7 7 1 1.25 1.44 70.80 o -6 7 1 616.28 651.61 93.91 o -5 7 1 7337.53 6429.42 143.04 o -4 7 1 5450.79 5318.36 119.92 o -3 7 1 87.54 88.13 59.24 o -2 7 1 180.30 210.94 53.46 o -1 7 1 3471.21 3992.02 83.80 o 0 7 1 3027.75 3093.66 75.13 o 1 7 1 349.98 323.64 62.13 o 2 7 1 132.86 128.59 60.68 o 3 7 1 5880.75 5699.79 117.03 o 4 7 1 5885.28 5289.46 122.81 o 5 7 1 623.64 668.95 86.69 o 6 7 1 634.04 794.65 86.69 o 7 7 1 888.49 816.32 79.46 o 8 7 1 55.98 60.68 72.24 o 9 7 1 24.66 34.68 70.80 o 10 7 1 24.22 59.24 89.58 o 11 7 1 823.09 872.67 148.82 o 12 7 1 178.70 225.39 135.81 o 13 7 1 16.01 15.89 106.92 o -12 8 1 1.53 17.34 78.02 o -11 8 1 601.27 713.74 125.70 o -10 8 1 301.00 377.10 101.14 o -9 8 1 133.27 192.16 102.58 o -8 8 1 162.57 173.38 83.80 o -7 8 1 1113.73 1300.33 104.03 o -6 8 1 1545.60 1462.15 105.47 o -5 8 1 2292.32 2321.82 105.47 o -4 8 1 17.67 47.68 63.57 o -3 8 1 1580.31 1531.50 76.58 o -2 8 1 709.20 567.81 63.57 o -1 8 1 212.23 164.71 62.13 o 0 8 1 92.09 168.74 36.78 o 1 8 1 4117.38 4096.05 105.47 o 2 8 1 279.29 275.96 47.68 o 3 8 1 795.21 817.76 59.24 o 4 8 1 347.41 280.29 86.69 o 5 8 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