#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:26:24 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181045 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/25/2212563.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_2212563_Fobs loop_ _publ_author_name 'Braga, Susana S.' 'Coelho, Ana C.' 'Gon\,calves, Isabel S.' 'Almeida Paz, Filipe A.' _publ_section_title ; (2,2'-Bipyridine)tetracarbonylmolybdenum(0) ; _journal_coeditor_code HB2279 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m780 _journal_page_last m782 _journal_volume 63 _journal_year 2007 _space_group_IT_number 7 _symmetry_space_group_name_Hall 'P -2yc' _symmetry_space_group_name_H-M 'P 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 113.189 _cell_angle_gamma 90.000 _cell_length_a 8.9411 _cell_length_b 6.3404 _cell_length_c 12.9039 _exptl_crystal_F_000 360.00 _reflns_d_resolution_high 0.8302 _cod_data_source_file hb2279Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title I _shelx_refln_list_code 4 _shelx_f_calc_maximum 110.33 _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' 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 1 -15 800.37 920.45 79.22 o 5 1 -15 1095.07 1070.61 85.62 o 6 1 -15 723.09 744.06 71.77 o 4 2 -15 79.48 77.28 38.32 o 1 0 -14 1413.18 1427.57 93.18 o 2 0 -14 1575.01 1543.94 98.65 o 3 0 -14 1296.23 1289.95 87.75 o 4 0 -14 1454.08 1273.62 88.62 o 5 0 -14 1429.26 1378.34 93.18 o 1 1 -14 299.62 274.35 33.12 o 2 1 -14 21.20 21.78 22.49 o 3 1 -14 23.70 35.20 28.59 o 4 1 -14 186.55 175.06 41.61 o 5 1 -14 129.62 174.68 41.27 o 6 1 -14 153.32 183.47 43.04 o 7 1 -14 185.64 159.94 44.95 o 1 2 -14 668.90 651.52 61.71 o 2 2 -14 293.41 305.39 31.48 o 3 2 -14 484.75 513.57 61.38 o 4 2 -14 587.56 578.66 61.26 o 5 2 -14 789.56 734.32 69.90 o 6 2 -14 559.97 523.39 60.20 o 7 2 -14 815.67 796.29 72.12 o 2 3 -14 115.06 85.91 39.14 o 3 3 -14 138.42 101.03 40.18 o 4 3 -14 79.66 82.99 37.68 o 5 3 -14 47.10 0.92 30.56 o -1 1 -13 1166.06 1068.89 55.84 o 0 1 -13 941.26 880.38 76.98 o 1 1 -13 711.07 709.14 34.41 o 2 1 -13 1535.69 1482.87 64.38 o 3 1 -13 847.68 810.32 69.37 o 4 1 -13 976.14 986.14 76.82 o 5 1 -13 1539.98 1542.35 95.21 o 6 1 -13 587.86 584.29 60.40 o 7 1 -13 1122.10 1232.93 86.81 o 8 1 -13 1123.11 1180.74 83.64 o -1 2 -13 85.92 120.21 35.93 o 0 2 -13 212.36 202.83 29.34 o 1 2 -13 347.35 345.26 50.25 o 2 2 -13 77.39 92.24 17.77 o 3 2 -13 137.49 130.00 23.08 o 4 2 -13 35.84 35.46 18.08 o 5 2 -13 206.78 252.52 43.93 o 6 2 -13 172.84 180.56 41.33 o 7 2 -13 95.56 126.60 38.63 o 8 2 -13 99.57 95.15 35.92 o 0 3 -13 562.77 530.72 61.14 o 1 3 -13 718.14 791.87 72.57 o 2 3 -13 759.56 775.83 70.02 o 3 3 -13 625.63 570.76 75.68 o 4 3 -13 765.35 713.11 63.75 o 5 3 -13 828.66 782.79 68.67 o 6 3 -13 923.16 762.23 67.40 o 2 4 -13 366.77 365.93 53.88 o 3 4 -13 524.60 422.64 54.19 o 4 4 -13 79.56 102.84 38.31 o -2 0 -12 370.42 456.00 52.24 o -1 0 -12 962.84 935.69 47.91 o 0 0 -12 1410.32 1429.77 58.12 o 1 0 -12 609.04 613.95 41.23 o 2 0 -12 846.72 916.94 46.70 o 3 0 -12 308.91 277.78 40.54 o 4 0 -12 700.82 713.82 57.23 o -2 1 -12 14.35 13.29 21.89 o -1 1 -12 16.79 41.99 19.53 o 0 1 -12 89.82 100.01 17.34 o 1 1 -12 35.24 35.40 14.06 o 2 1 -12 68.90 82.87 18.72 o 3 1 -12 35.64 12.38 26.62 o 4 1 -12 67.02 61.77 19.50 o 5 1 -12 4.96 42.16 29.00 o 6 1 -12 163.65 146.19 36.71 o 7 1 -12 8.38 17.34 29.45 o 8 1 -12 264.86 299.43 46.15 o 9 1 -12 67.30 31.33 28.96 o -2 2 -12 1088.11 1031.20 68.88 o -1 2 -12 1040.42 1090.54 52.38 o 0 2 -12 1194.78 1266.57 57.03 o 1 2 -12 1117.77 1104.44 58.88 o 2 2 -12 1868.36 1906.91 56.62 o 3 2 -12 1590.73 1591.66 61.10 o 4 2 -12 1951.68 1959.24 97.28 o 5 2 -12 1596.73 1420.34 60.07 o 6 2 -12 1181.56 1066.77 76.93 o 7 2 -12 722.30 817.39 67.22 o 8 2 -12 939.69 894.98 72.38 o -1 3 -12 251.17 271.15 29.03 o 0 3 -12 130.03 217.06 43.70 o 1 3 -12 133.46 138.11 39.51 o 2 3 -12 178.49 177.78 67.74 o 3 3 -12 482.02 477.27 33.58 o 4 3 -12 175.98 152.11 34.82 o 5 3 -12 202.82 196.88 40.08 o 6 3 -12 205.87 212.92 39.66 o 0 4 -12 342.96 341.87 53.78 o 1 4 -12 602.28 591.44 61.38 o 2 4 -12 441.64 443.43 55.57 o 3 4 -12 1232.92 1124.03 77.96 o 4 4 -12 209.97 243.83 28.11 o -3 1 -11 871.08 911.08 47.91 o -2 1 -11 531.42 544.17 36.54 o -1 1 -11 769.74 766.76 28.92 o 0 1 -11 1575.65 1602.35 41.98 o 1 1 -11 1455.15 1550.77 38.46 o 2 1 -11 848.74 897.56 35.75 o 3 1 -11 1006.78 1008.36 31.59 o 4 1 -11 1201.11 1178.87 35.21 o 5 1 -11 1893.16 1881.48 152.08 o 6 1 -11 875.59 717.25 61.52 o 7 1 -11 1356.70 1213.36 82.12 o 8 1 -11 708.96 745.13 62.21 o 9 1 -11 1073.43 1027.12 75.52 o -3 2 -11 127.62 125.22 29.46 o -2 2 -11 3.16 -2.29 14.99 o -1 2 -11 291.90 231.22 19.56 o 0 2 -11 666.93 669.01 30.21 o 1 2 -11 30.39 52.16 13.89 o 2 2 -11 64.34 59.98 12.30 o 3 2 -11 203.97 227.85 19.08 o 4 2 -11 188.60 186.08 29.02 o 5 2 -11 544.04 552.52 47.25 o 6 2 -11 169.60 150.98 34.41 o 7 2 -11 209.74 181.20 37.22 o 8 2 -11 361.97 277.69 42.79 o -2 3 -11 1315.38 1283.80 55.41 o -1 3 -11 1194.56 1119.40 48.23 o 0 3 -11 912.20 932.72 42.78 o 1 3 -11 655.60 692.52 29.11 o 2 3 -11 1789.03 1788.61 50.03 o 3 3 -11 2248.47 2142.14 56.54 o 4 3 -11 1234.95 1160.96 99.15 o 5 3 -11 615.79 608.16 37.45 o 6 3 -11 1186.11 1065.26 72.90 o -1 4 -11 302.76 358.11 51.25 o 0 4 -11 276.39 318.22 64.72 o 1 4 -11 172.85 188.86 22.40 o 2 4 -11 919.82 847.78 41.28 o 3 4 -11 380.53 335.43 28.68 o 4 4 -11 209.58 227.95 26.05 o 5 4 -11 274.98 282.15 28.20 o 1 5 -11 392.38 428.40 53.02 o 2 5 -11 324.89 340.96 47.60 o -4 0 -10 629.04 743.08 61.16 o -3 0 -10 399.89 349.53 43.33 o -2 0 -10 1226.04 1243.16 73.94 o -1 0 -10 1907.87 1792.01 62.23 o 0 0 -10 1808.97 1771.40 49.16 o 1 0 -10 2340.16 2279.31 59.59 o 2 0 -10 2280.95 2251.86 79.07 o 3 0 -10 1592.18 1551.46 76.09 o 4 0 -10 2608.39 2550.84 75.55 o 5 0 -10 1616.35 1650.55 82.67 o 6 0 -10 2319.66 2308.58 74.25 o -4 1 -10 28.94 50.66 23.09 o -3 1 -10 161.29 149.72 22.94 o -2 1 -10 152.72 173.47 17.81 o -1 1 -10 289.37 281.25 17.58 o 0 1 -10 9.48 4.38 7.47 o 1 1 -10 177.38 201.17 12.97 o 2 1 -10 401.13 411.39 14.23 o 3 1 -10 114.05 91.74 12.20 o 4 1 -10 54.65 59.55 11.76 o 5 1 -10 32.25 19.84 11.46 o 6 1 -10 32.92 45.06 17.26 o -4 2 -10 667.42 645.16 52.23 o -3 2 -10 1334.00 1291.31 43.93 o -2 2 -10 1311.45 1341.50 41.61 o -1 2 -10 1093.14 1110.69 52.92 o 0 2 -10 344.63 312.49 20.50 o 1 2 -10 1633.33 1591.18 35.56 o 2 2 -10 1054.74 1083.17 25.95 o 3 2 -10 1084.53 1116.95 29.77 o 4 2 -10 1503.82 1370.98 36.73 o 5 2 -10 1333.76 1291.10 36.38 o 6 2 -10 583.76 547.75 28.22 o 7 2 -10 1988.43 1954.83 99.69 o 8 2 -10 1624.32 1455.45 86.79 o -3 3 -10 95.84 49.68 18.11 o -2 3 -10 94.41 93.45 14.63 o -1 3 -10 110.65 114.12 23.47 o 0 3 -10 200.77 221.45 33.96 o 1 3 -10 13.44 29.34 13.87 o 2 3 -10 1126.18 1057.95 35.16 o 3 3 -10 207.27 246.43 14.86 o 4 3 -10 520.22 466.79 21.83 o 5 3 -10 76.51 84.92 16.49 o 6 3 -10 304.22 346.60 40.74 o -2 4 -10 543.92 565.31 60.65 o -1 4 -10 692.30 885.52 69.71 o 0 4 -10 1558.59 1531.50 53.81 o 1 4 -10 908.25 858.56 47.03 o 2 4 -10 1159.64 1169.24 37.29 o 3 4 -10 1012.24 1006.73 42.48 o 4 4 -10 1301.48 1246.95 130.98 o 5 4 -10 654.71 652.28 38.01 o -1 5 -10 647.07 610.47 62.48 o 0 5 -10 388.49 397.66 50.63 o 1 5 -10 478.85 504.18 31.97 o 2 5 -10 135.30 187.16 36.19 o 4 5 -10 540.92 513.10 46.90 o -5 1 -9 1305.61 1256.11 55.47 o -4 1 -9 1147.76 1253.91 73.11 o -3 1 -9 815.54 817.33 31.68 o -2 1 -9 827.82 829.19 27.51 o -1 1 -9 2321.74 2375.68 42.76 o 0 1 -9 2721.29 2723.68 49.35 o 1 1 -9 1928.86 1964.77 42.99 o 2 1 -9 1158.25 1170.09 23.56 o 3 1 -9 1720.61 1727.47 35.43 o 4 1 -9 2229.77 2170.38 42.49 o 5 1 -9 2959.53 3011.48 75.23 o 6 1 -9 1589.67 1598.89 46.21 o 7 1 -9 1036.20 1105.96 67.32 o -5 2 -9 40.53 5.36 22.24 o -4 2 -9 444.28 437.80 23.98 o -3 2 -9 326.69 289.19 19.35 o -2 2 -9 56.50 61.60 17.48 o -1 2 -9 323.49 376.14 20.92 o 0 2 -9 132.75 140.13 11.18 o 1 2 -9 265.93 276.06 13.63 o 2 2 -9 46.85 66.95 8.48 o 3 2 -9 384.51 354.77 15.43 o 4 2 -9 259.90 258.91 15.98 o 5 2 -9 97.21 100.98 11.48 o 6 2 -9 167.03 169.01 15.60 o 7 2 -9 360.05 341.04 27.78 o 8 2 -9 78.48 86.21 20.85 o -4 3 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1040.15 37.16 o -1 0 -8 2998.55 2979.85 78.55 o 0 0 -8 3854.68 3894.35 91.43 o 1 0 -8 2170.16 2090.96 48.23 o 2 0 -8 1254.80 1267.77 45.34 o 3 0 -8 2073.40 2186.70 85.17 o 4 0 -8 3362.68 3397.94 88.82 o 5 0 -8 3211.25 3357.86 89.32 o 6 0 -8 2937.69 2781.51 114.88 o 7 0 -8 1908.23 1929.51 64.77 o 8 0 -8 1149.60 1237.47 69.06 o -6 1 -8 54.21 31.14 27.90 o -5 1 -8 39.42 40.82 17.30 o -4 1 -8 8.59 17.46 12.10 o -3 1 -8 55.03 43.14 10.88 o -2 1 -8 232.41 234.25 12.58 o -1 1 -8 4.38 11.47 6.90 o 0 1 -8 175.86 189.21 12.07 o 1 1 -8 209.46 219.92 10.21 o 2 1 -8 178.05 172.97 8.66 o 3 1 -8 66.00 74.30 8.56 o 4 1 -8 642.53 650.78 24.74 o 5 1 -8 441.79 415.13 21.21 o 6 1 -8 340.04 331.72 17.95 o 7 1 -8 30.46 23.31 10.88 o 8 1 -8 70.89 151.71 30.26 o -5 2 -8 445.16 489.17 25.54 o -4 2 -8 1199.07 1250.08 38.40 o -3 2 -8 943.69 943.07 30.94 o -2 2 -8 1455.86 1423.06 31.88 o -1 2 -8 1102.18 1103.07 25.88 o 0 2 -8 1516.71 1499.70 31.18 o 1 2 -8 1988.13 1946.91 37.11 o 2 2 -8 4233.86 4282.10 87.80 o 3 2 -8 1653.23 1592.05 32.77 o 4 2 -8 1901.43 1875.40 37.65 o 5 2 -8 1097.88 1080.99 27.26 o 6 2 -8 1451.09 1480.93 34.09 o 7 2 -8 1097.52 1156.07 38.19 o 8 2 -8 996.71 1050.17 64.40 o -5 3 -8 215.42 215.45 23.55 o -4 3 -8 437.11 431.31 28.92 o -3 3 -8 353.08 352.37 18.31 o -2 3 -8 265.32 304.25 20.82 o -1 3 -8 817.92 804.95 27.70 o 0 3 -8 37.22 41.01 7.83 o 1 3 -8 987.91 997.17 21.04 o 2 3 -8 254.41 238.59 12.78 o 3 3 -8 412.40 409.49 16.01 o 4 3 -8 284.13 281.19 14.61 o 5 3 -8 66.25 46.19 9.84 o 6 3 -8 3.84 5.47 9.77 o -4 4 -8 602.96 595.46 60.53 o -3 4 -8 830.94 919.89 71.87 o -2 4 -8 465.33 471.83 24.91 o -1 4 -8 1453.57 1386.52 35.76 o 0 4 -8 535.11 555.72 21.84 o 1 4 -8 410.73 418.16 18.11 o 2 4 -8 483.35 463.89 16.50 o 3 4 -8 1231.20 1215.50 25.24 o 4 4 -8 573.68 543.21 25.06 o 5 4 -8 653.41 667.07 41.41 o -3 5 -8 127.77 172.48 41.16 o -2 5 -8 375.68 385.40 50.27 o -1 5 -8 445.94 454.62 50.21 o 0 5 -8 291.28 284.85 47.02 o 1 5 -8 508.38 527.96 29.14 o 2 5 -8 677.65 649.62 24.04 o 3 5 -8 280.07 306.61 20.61 o 4 5 -8 1006.44 950.89 61.18 o 5 5 -8 786.89 753.08 56.43 o -6 1 -7 1195.29 1199.12 51.84 o -5 1 -7 1202.61 1230.46 40.04 o -4 1 -7 1011.50 1015.46 30.88 o -3 1 -7 1823.41 1869.24 36.48 o -2 1 -7 2282.92 2302.84 37.67 o -1 1 -7 2906.48 2977.43 45.08 o 0 1 -7 2946.65 2930.68 44.93 o 1 1 -7 3944.64 4057.95 66.01 o 2 1 -7 1321.17 1295.33 23.43 o 3 1 -7 4591.06 4657.02 75.32 o 4 1 -7 2609.23 2621.16 72.80 o 5 1 -7 3170.21 3243.49 60.42 o 6 1 -7 1841.36 1867.65 45.26 o 7 1 -7 1696.46 1792.89 48.48 o 8 1 -7 1114.99 1169.83 65.71 o -6 2 -7 70.60 49.36 14.66 o -5 2 -7 467.64 454.78 23.13 o -4 2 -7 339.73 362.94 19.20 o -3 2 -7 206.37 211.33 15.08 o -2 2 -7 97.04 103.18 9.19 o -1 2 -7 290.21 304.20 15.57 o 0 2 -7 45.50 50.20 6.81 o 1 2 -7 1453.40 1582.85 28.64 o 2 2 -7 1306.38 1323.14 25.11 o 3 2 -7 284.18 288.94 11.71 o 4 2 -7 152.90 169.18 9.49 o 5 2 -7 273.45 270.14 12.75 o 6 2 -7 427.93 426.12 17.36 o 7 2 -7 300.43 329.56 16.12 o -5 3 -7 526.42 564.40 47.30 o -4 3 -7 1088.52 1031.12 31.15 o -3 3 -7 969.45 965.94 42.00 o -2 3 -7 1287.60 1301.73 25.57 o -1 3 -7 194.27 197.25 9.71 o 0 3 -7 1249.61 1210.11 22.05 o 1 3 -7 1237.72 1222.71 22.86 o 2 3 -7 1937.31 1944.87 30.50 o 3 3 -7 715.49 746.14 19.08 o 4 3 -7 1249.68 1310.61 28.94 o 5 3 -7 376.23 392.57 16.18 o 6 3 -7 1740.78 1621.66 35.34 o 7 3 -7 1444.30 1523.98 72.68 o -5 4 -7 283.56 289.16 45.22 o -4 4 -7 201.67 236.64 41.42 o -3 4 -7 198.30 181.87 38.52 o -2 4 -7 766.48 763.59 22.82 o -1 4 -7 659.03 671.13 20.15 o 0 4 -7 338.70 356.08 14.71 o 1 4 -7 286.45 294.38 12.78 o 2 4 -7 456.88 461.28 14.57 o 3 4 -7 358.63 375.13 13.29 o 4 4 -7 618.14 621.04 22.80 o 5 4 -7 28.65 34.06 14.73 o 6 4 -7 345.81 327.62 26.49 o 7 4 -7 156.25 222.90 29.85 o -4 5 -7 428.50 415.56 50.51 o -3 5 -7 689.70 664.12 59.83 o -2 5 -7 539.17 585.76 55.04 o -1 5 -7 1002.70 1022.54 36.94 o 0 5 -7 946.57 961.75 37.32 o 1 5 -7 880.52 890.85 24.06 o 2 5 -7 566.21 570.23 19.06 o 3 5 -7 1210.34 1218.04 38.21 o 4 5 -7 1297.24 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