#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/36/2013697.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_2013697_Fobs loop_ _publ_author_name 'Czerwinski, Curtis J.' 'Guzei, Ilia A.' 'Cordes, Tanya J.' 'Czerwinski, Kevin M.' 'Mlodik, Nevin A.' _publ_section_title ; (\h^6^-2-Bromo-1,1'-biphenyl)tricarbonylchromium ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m499 _journal_page_last m500 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 79.330 _cell_angle_beta 78.867 _cell_angle_gamma 62.067 _cell_length_a 7.3186 _cell_length_b 7.3934 _cell_length_c 14.5131 _exptl_crystal_F_000 364.00 _reflns_d_resolution_high 0.7479 _[local]_cod_data_source_file sq1136Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CZE001 IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 110.01 _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' 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 1 0 0 436.53 453.33 4.82 o 2 0 0 7220.58 8053.25 203.07 o 3 0 0 15.29 15.92 1.64 o 4 0 0 167.01 243.97 11.80 o 5 0 0 116.96 103.30 4.59 o 6 0 0 915.77 887.92 39.37 o 7 0 0 153.29 156.50 8.57 o 8 0 0 741.82 699.26 17.68 o -8 1 0 7.09 6.68 10.51 o -7 1 0 25.34 28.53 7.99 o -6 1 0 471.20 449.06 12.37 o -5 1 0 82.89 77.52 6.10 o -4 1 0 2880.42 3258.18 172.35 o -3 1 0 592.33 608.15 16.49 o -2 1 0 7413.97 8100.22 159.34 o -1 1 0 160.35 284.53 3.65 o 2 1 0 220.51 171.12 3.45 o 3 1 0 121.97 132.76 3.50 o 4 1 0 6925.80 7152.07 34.13 o 5 1 0 5.77 3.21 2.80 o 6 1 0 218.07 213.13 6.52 o 7 1 0 4.67 5.92 3.97 o 8 1 0 217.23 184.97 13.21 o -7 2 0 127.26 135.38 9.27 o -6 2 0 399.74 361.58 22.27 o -5 2 0 776.37 714.93 17.68 o -4 2 0 45.90 49.00 3.78 o -3 2 0 102.81 146.56 7.53 o -2 2 0 1690.86 1702.94 94.11 o -1 2 0 10.60 14.74 2.20 o 0 2 0 2620.79 2641.49 38.38 o 1 2 0 2917.05 3327.96 40.93 o 2 2 0 28.95 65.86 2.04 o 3 2 0 428.93 391.09 9.55 o 4 2 0 898.80 942.64 11.22 o 5 2 0 144.64 125.27 4.62 o 6 2 0 2194.19 2062.96 28.85 o 7 2 0 55.55 54.38 4.71 o 8 2 0 1272.43 1309.45 71.08 o 9 2 0 57.17 52.63 8.32 o -6 3 0 13.12 16.86 6.64 o -5 3 0 207.42 194.81 10.25 o -4 3 0 1039.07 1083.95 39.48 o -3 3 0 477.89 468.12 8.29 o -2 3 0 3066.02 3016.08 42.98 o -1 3 0 1150.27 1216.73 58.83 o 0 3 0 4.69 8.51 1.78 o 1 3 0 273.44 278.75 5.21 o 2 3 0 3425.22 3499.62 59.03 o 3 3 0 365.52 505.93 12.77 o 4 3 0 7255.60 7780.17 274.09 o 5 3 0 475.83 456.37 9.64 o 6 3 0 985.12 986.12 24.78 o 7 3 0 40.46 38.04 4.39 o 8 3 0 35.20 35.82 4.94 o 9 3 0 150.65 166.91 8.33 o -6 4 0 237.19 276.60 17.29 o -5 4 0 616.42 625.29 48.62 o -4 4 0 22.98 17.44 4.49 o -3 4 0 7.79 10.48 4.44 o -2 4 0 289.11 280.33 6.82 o -1 4 0 356.68 343.77 10.73 o 0 4 0 2721.15 2824.39 162.15 o 1 4 0 1613.27 1783.95 39.57 o 2 4 0 3189.81 3377.49 20.35 o 3 4 0 462.98 480.05 8.27 o 4 4 0 24.44 26.34 2.43 o 5 4 0 80.54 93.58 4.59 o 6 4 0 1460.50 1383.37 18.42 o 7 4 0 0.39 3.91 4.58 o 8 4 0 925.06 905.19 32.31 o 9 4 0 105.09 108.52 7.21 o -5 5 0 218.37 252.53 16.10 o -4 5 0 173.53 165.06 20.67 o -3 5 0 550.41 553.54 30.11 o -2 5 0 515.90 490.74 19.60 o -1 5 0 3379.71 3190.94 112.63 o 0 5 0 295.89 263.41 9.08 o 1 5 0 30.68 30.69 2.39 o 2 5 0 947.51 900.84 47.17 o 3 5 0 389.74 355.94 13.65 o 4 5 0 2531.37 2500.31 39.33 o 5 5 0 412.04 370.32 9.45 o 6 5 0 466.37 450.53 9.47 o 7 5 0 83.30 75.39 5.38 o 8 5 0 331.93 333.54 9.71 o 9 5 0 18.65 19.98 4.65 o -3 6 0 68.42 73.71 10.51 o -2 6 0 91.42 107.17 8.01 o -1 6 0 298.04 281.31 10.36 o 0 6 0 207.58 211.43 17.10 o 1 6 0 109.79 98.33 8.45 o 2 6 0 1007.56 1030.05 61.91 o 3 6 0 827.68 811.67 43.61 o 4 6 0 172.71 159.58 11.47 o 5 6 0 26.69 22.81 6.07 o 6 6 0 1034.83 1023.17 17.16 o 7 6 0 133.57 132.76 6.63 o 8 6 0 647.66 677.65 30.67 o 9 6 0 11.24 18.69 7.06 o -2 7 0 107.37 102.79 8.97 o -1 7 0 463.31 397.55 13.14 o 0 7 0 6.15 6.87 5.32 o 1 7 0 20.37 17.99 5.16 o 2 7 0 628.07 599.62 37.40 o 3 7 0 946.76 830.04 20.62 o 4 7 0 1186.68 1284.18 140.03 o 5 7 0 354.88 373.79 14.26 o 6 7 0 397.74 414.09 16.48 o 7 7 0 321.51 306.02 15.37 o 8 7 0 1.88 2.61 6.18 o -1 8 0 118.71 148.82 13.36 o 0 8 0 127.25 110.80 8.86 o 1 8 0 829.85 756.90 44.68 o 2 8 0 469.39 381.78 16.58 o 3 8 0 773.79 714.71 21.22 o 4 8 0 107.77 109.71 10.03 o 5 8 0 2.38 9.07 9.70 o 6 8 0 321.17 366.17 16.56 o 7 8 0 334.93 355.77 17.11 o 8 8 0 670.19 727.03 25.03 o 2 9 0 138.19 122.81 11.90 o 3 9 0 194.53 193.51 13.23 o 4 9 0 9.64 3.46 5.94 o 5 9 0 457.63 440.60 22.88 o 7 9 0 123.13 171.33 14.97 o -5 -9 1 66.80 82.06 13.79 o -4 -9 1 78.97 82.71 8.26 o -3 -9 1 104.18 100.67 8.69 o -2 -9 1 350.04 343.79 18.10 o -8 -8 1 48.11 61.50 12.45 o -7 -8 1 46.54 33.19 9.38 o -6 -8 1 943.32 1094.85 26.94 o -5 -8 1 104.74 90.18 12.83 o -4 -8 1 361.91 340.28 11.70 o -3 -8 1 165.80 165.56 14.67 o -2 -8 1 0.10 0.83 6.63 o -1 -8 1 103.60 87.40 10.46 o 0 -8 1 773.15 715.22 35.89 o -8 -7 1 736.65 804.61 25.83 o -7 -7 1 114.01 114.93 11.24 o -6 -7 1 6.71 9.65 7.06 o -5 -7 1 7.89 16.46 7.08 o -4 -7 1 434.01 448.10 29.84 o -3 -7 1 0.65 0.23 5.14 o -2 -7 1 3056.65 2788.64 40.60 o -1 -7 1 141.64 118.00 9.80 o 0 -7 1 725.99 647.56 23.10 o 1 -7 1 15.96 15.87 5.69 o 2 -7 1 7.93 9.84 6.42 o -9 -6 1 22.71 28.88 11.34 o -8 -6 1 307.87 300.99 24.52 o -7 -6 1 80.54 85.81 6.24 o -6 -6 1 1225.48 1231.62 27.57 o -5 -6 1 403.80 440.55 14.89 o -4 -6 1 2625.28 2574.22 98.35 o -3 -6 1 48.39 52.48 3.92 o -2 -6 1 10.63 13.38 3.08 o -1 -6 1 31.87 36.08 3.91 o 0 -6 1 351.20 355.52 17.85 o 1 -6 1 34.53 37.44 4.33 o 2 -6 1 577.73 601.36 38.40 o 3 -6 1 67.44 66.02 7.51 o -9 -5 1 9.49 21.15 6.61 o -8 -5 1 371.51 368.69 20.11 o -7 -5 1 622.54 606.64 14.42 o -6 -5 1 204.93 211.12 9.35 o -5 -5 1 30.12 28.88 4.46 o -4 -5 1 1020.57 1066.03 38.56 o -3 -5 1 261.37 286.25 7.00 o -2 -5 1 3245.07 3513.03 118.35 o -1 -5 1 525.46 527.84 15.94 o 0 -5 1 1567.29 1562.58 40.68 o 1 -5 1 131.02 121.01 5.31 o 2 -5 1 8.52 10.04 3.83 o 3 -5 1 311.73 313.70 14.74 o 4 -5 1 644.58 634.51 72.19 o 5 -5 1 0.48 3.65 9.83 o -9 -4 1 143.12 153.68 9.57 o -8 -4 1 464.65 463.26 11.29 o -7 -4 1 492.50 486.55 10.36 o -6 -4 1 1963.16 1898.66 65.16 o -5 -4 1 672.53 599.68 17.98 o -4 -4 1 2990.78 3188.53 187.03 o -3 -4 1 1516.09 1456.81 29.10 o -2 -4 1 498.71 555.56 7.16 o -1 -4 1 60.23 58.14 2.46 o 0 -4 1 2266.67 2340.04 128.17 o 1 -4 1 75.37 74.94 4.05 o 2 -4 1 2720.55 2661.03 68.34 o 3 -4 1 366.39 332.73 13.76 o 4 -4 1 518.39 534.02 28.13 o 5 -4 1 47.82 34.88 10.06 o 6 -4 1 16.77 20.67 9.65 o -9 -3 1 403.55 461.68 26.88 o -8 -3 1 664.82 644.53 25.36 o -7 -3 1 871.96 861.68 30.09 o -6 -3 1 101.42 99.62 4.98 o -5 -3 1 5.57 8.16 2.85 o -4 -3 1 922.82 939.81 37.62 o -3 -3 1 2612.20 2875.16 131.16 o -2 -3 1 5824.96 6205.32 75.72 o -1 -3 1 2319.66 2598.78 46.43 o 0 -3 1 1308.49 1306.28 35.59 o 1 -3 1 1474.46 1486.48 51.50 o 2 -3 1 73.70 72.44 3.08 o 3 -3 1 176.33 169.07 5.52 o 4 -3 1 1329.14 1349.97 77.75 o 5 -3 1 137.91 132.35 8.06 o 6 -3 1 597.81 558.91 29.78 o -9 -2 1 103.98 134.54 9.80 o -8 -2 1 4.10 4.76 4.39 o -7 -2 1 369.95 370.14 9.33 o -6 -2 1 11.21 14.92 3.28 o -5 -2 1 1730.93 1650.60 25.93 o -4 -2 1 1106.78 1115.07 47.03 o -3 -2 1 3729.63 4280.50 144.57 o -2 -2 1 1968.37 2336.54 84.77 o -1 -2 1 163.67 168.01 4.19 o 0 -2 1 1927.95 2056.08 55.45 o 1 -2 1 1156.83 1155.15 19.03 o 2 -2 1 4811.20 4879.74 70.04 o 3 -2 1 207.72 189.35 9.89 o 4 -2 1 685.77 712.92 31.77 o 5 -2 1 178.73 167.37 12.87 o 6 -2 1 3.35 6.83 5.01 o 7 -2 1 16.18 18.66 6.99 o -8 -1 1 10.14 10.25 6.07 o -7 -1 1 1511.34 1487.81 55.43 o -6 -1 1 0.82 1.32 3.24 o -5 -1 1 1086.24 1125.94 34.67 o -4 -1 1 1196.21 1172.51 18.51 o -3 -1 1 296.49 260.88 4.84 o -2 -1 1 201.34 145.51 4.52 o -1 -1 1 1762.78 1820.34 75.44 o 1 -1 1 1155.60 1069.40 40.47 o 2 -1 1 377.92 427.56 16.62 o 3 -1 1 3.86 8.75 1.69 o 4 -1 1 2466.74 2693.09 103.82 o 5 -1 1 196.03 194.65 7.89 o 6 -1 1 809.95 758.90 33.24 o 7 -1 1 41.16 40.04 6.56 o 8 -1 1 117.85 116.92 13.84 o -8 0 1 4.44 7.65 6.60 o -7 0 1 163.07 151.89 8.63 o -6 0 1 503.94 517.43 31.77 o -5 0 1 2092.58 2077.03 67.92 o -4 0 1 665.94 760.13 43.57 o -3 0 1 4454.14 4803.90 206.85 o -2 0 1 622.76 838.25 16.92 o -1 0 1 253.10 260.96 2.43 o 2 0 1 6457.05 7199.02 71.81 o 3 0 1 5276.08 5657.93 68.03 o 4 0 1 897.41 1010.69 49.73 o 5 0 1 624.38 627.65 17.06 o 6 0 1 35.52 34.67 4.11 o 7 0 1 18.22 15.13 5.20 o 8 0 1 819.02 808.64 23.80 o -7 1 1 623.08 591.33 15.33 o -6 1 1 1.82 3.10 4.35 o -5 1 1 161.67 164.90 13.11 o -4 1 1 94.93 96.66 3.53 o -3 1 1 1682.94 1821.62 88.46 o -2 1 1 952.82 1020.58 22.02 o -1 1 1 9914.54 10684.84 256.83 o 1 1 1 2851.21 3108.04 99.16 o 2 1 1 1232.61 1379.70 13.82 o 3 1 1 655.39 799.77 19.77 o 4 1 1 160.60 122.09 4.01 o 5 1 1 1708.13 1668.41 20.68 o 6 1 1 1633.97 1648.89 17.15 o 7 1 1 1060.81 1112.54 83.58 o 8 1 1 442.80 404.49 13.40 o -7 2 1 9.48 13.91 6.31 o -6 2 1 3.23 0.01 4.84 o -5 2 1 1211.83 1184.12 18.85 o -4 2 1 419.65 449.08 23.52 o -3 2 1 2802.46 2962.77 138.42 o -2 2 1 317.99 331.88 5.55 o -1 2 1 379.54 487.28 4.81 o 0 2 1 5958.37 6438.71 149.19 o 1 2 1 1890.46 2048.32 28.95 o 2 2 1 4544.52 4930.20 60.54 o 3 2 1 3355.04 3395.14 93.17 o 4 2 1 1507.24 1577.84 45.12 o 5 2 1 454.14 426.20 7.69 o 6 2 1 94.89 94.06 4.74 o 7 2 1 448.55 434.40 9.57 o 8 2 1 170.82 188.46 7.68 o 9 2 1 419.02 427.81 15.00 o -6 3 1 66.54 58.50 7.43 o -5 3 1 472.08 412.69 25.64 o -4 3 1 210.88 206.41 8.15 o -3 3 1 704.23 703.42 21.61 o -2 3 1 519.06 518.48 20.29 o -1 3 1 2650.91 2581.81 105.39 o 0 3 1 123.49 144.61 2.81 o 1 3 1 5375.58 5744.16 227.87 o 2 3 1 249.73 331.18 5.88 o 3 3 1 1.74 5.06 1.68 o 4 3 1 827.45 835.77 29.65 o 5 3 1 749.65 694.98 9.76 o 6 3 1 1336.56 1290.08 24.25 o 7 3 1 801.72 759.51 12.32 o 8 3 1 252.99 238.23 8.28 o 9 3 1 42.75 53.36 7.51 o -5 4 1 1355.26 1335.44 82.85 o -4 4 1 4.01 6.31 4.14 o -3 4 1 666.47 700.67 24.86 o -2 4 1 11.09 9.09 3.73 o -1 4 1 754.82 729.18 12.42 o 0 4 1 9.14 13.47 1.92 o 1 4 1 2333.74 2360.74 87.51 o 2 4 1 125.31 152.76 6.90 o 3 4 1 6269.01 6473.49 95.39 o 4 4 1 333.90 350.61 9.95 o 5 4 1 1873.81 1881.60 19.37 o 6 4 1 61.30 56.32 4.24 o 7 4 1 167.81 155.35 6.38 o 8 4 1 398.51 374.30 9.72 o 9 4 1 185.97 198.67 8.47 o -4 5 1 3.11 1.94 5.81 o -3 5 1 254.75 272.90 15.64 o -2 5 1 94.26 97.00 7.21 o -1 5 1 3596.82 3592.26 183.25 o 0 5 1 658.14 646.80 24.01 o 1 5 1 2288.12 2400.57 119.02 o 2 5 1 987.43 1007.63 32.48 o 3 5 1 192.15 215.43 6.18 o 4 5 1 261.54 241.95 7.68 o 5 5 1 1565.92 1540.53 18.19 o 6 5 1 328.25 325.05 8.09 o 7 5 1 1854.63 1813.49 38.69 o 8 5 1 69.02 64.63 5.75 o 9 5 1 312.07 327.76 10.23 o -3 6 1 561.80 608.97 62.44 o -2 6 1 228.78 218.94 19.70 o -1 6 1 166.68 142.72 7.96 o 0 6 1 69.73 58.74 5.88 o 1 6 1 593.23 558.29 16.39 o 2 6 1 60.34 59.79 3.79 o 3 6 1 1902.53 1907.72 60.35 o 4 6 1 88.28 99.95 6.54 o 5 6 1 524.39 513.21 15.58 o 6 6 1 151.89 140.81 9.97 o 7 6 1 3.36 5.38 4.21 o 8 6 1 5.14 7.46 5.54 o 9 6 1 169.85 189.61 12.03 o -2 7 1 43.06 43.43 7.35 o -1 7 1 660.45 605.44 36.22 o 0 7 1 213.91 198.03 9.53 o 1 7 1 1233.55 1165.69 24.74 o 2 7 1 12.11 7.64 10.19 o 3 7 1 30.22 27.27 5.19 o 4 7 1 55.43 61.45 8.67 o 5 7 1 1147.24 1191.78 24.70 o 6 7 1 155.33 147.11 10.71 o 7 7 1 942.23 927.04 24.88 o 8 7 1 15.42 14.48 6.05 o 9 7 1 85.02 98.07 14.59 o -1 8 1 87.01 80.78 12.12 o 0 8 1 19.03 22.68 6.97 o 1 8 1 331.07 309.35 16.42 o 2 8 1 42.62 34.34 6.11 o 3 8 1 1121.10 1015.25 25.18 o 4 8 1 333.21 323.33 14.19 o 5 8 1 1002.04 1028.17 113.89 o 6 8 1 143.93 161.27 12.32 o 8 8 1 63.78 76.30 9.45 o 2 9 1 217.78 220.56 11.60 o 3 9 1 19.93 21.88 7.99 o 4 9 1 38.78 31.78 9.00 o 5 9 1 299.20 289.58 19.71 o 7 9 1 449.94 573.44 21.98 o -4 -9 2 93.16 83.08 9.04 o -3 -9 2 24.58 17.49 6.49 o -2 -9 2 40.35 44.99 8.16 o -7 -8 2 118.66 132.19 13.51 o -6 -8 2 357.75 407.03 17.79 o -5 -8 2 12.87 16.23 10.48 o -4 -8 2 378.87 361.05 16.81 o -3 -8 2 243.86 229.82 13.26 o -2 -8 2 621.67 560.88 36.87 o -1 -8 2 400.49 338.22 16.48 o 0 -8 2 16.33 15.22 8.77 o -8 -7 2 42.40 37.15 8.42 o -7 -7 2 809.23 815.90 24.52 o -6 -7 2 10.44 17.47 7.64 o -5 -7 2 1231.79 1268.09 100.93 o -4 -7 2 20.07 22.91 3.89 o -3 -7 2 64.37 59.62 6.29 o -2 -7 2 147.84 140.34 7.90 o -1 -7 2 610.00 539.14 18.50 o 0 -7 2 328.31 318.16 15.10 o 1 -7 2 541.31 497.66 21.38 o 2 -7 2 79.09 79.13 8.66 o -9 -6 2 555.91 635.32 25.40 o -8 -6 2 81.78 82.70 8.12 o -7 -6 2 248.57 245.91 10.38 o -6 -6 2 55.88 60.23 6.73 o -5 -6 2 621.93 633.68 17.94 o -4 -6 2 54.06 55.66 3.88 o -3 -6 2 2725.70 2986.16 118.20 o -2 -6 2 287.90 293.08 8.69 o -1 -6 2 2337.89 2302.77 88.89 o 0 -6 2 129.66 118.81 5.39 o 1 -6 2 82.69 78.03 5.79 o 2 -6 2 169.86 165.19 9.41 o 3 -6 2 113.57 117.67 7.34 o -9 -5 2 16.59 17.89 7.14 o -8 -5 2 8.44 5.75 5.32 o -7 -5 2 487.92 492.89 28.88 o -6 -5 2 7.11 4.30 3.80 o -5 -5 2 1396.79 1373.83 51.25 o -4 -5 2 128.06 117.94 5.37 o -3 -5 2 192.90 190.53 5.35 o -2 -5 2 428.70 433.40 10.67 o -1 -5 2 935.57 958.66 50.08 o 0 -5 2 609.94 591.55 9.79 o 1 -5 2 750.07 765.04 24.25 o 2 -5 2 730.05 693.40 15.86 o 3 -5 2 693.35 696.87 20.12 o 4 -5 2 6.43 3.26 4.56 o 5 -5 2 85.93 79.64 12.95 o -9 -4 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