#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/70/2017024.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_2017024_Fobs loop_ _publ_author_name 'Wang, Yu-Pin' 'Leu, Hsien-Li' 'Lin, Tso-Shen' 'Wang, Yu' 'Lee, Gene-Hsiang' _publ_section_title ; Bromido(\h^5^-carboxycyclopentadienyl)dinitrosylchromium(0) and (\h^5^-benzoylcyclopentadienyl)bromidodinitrosylchromium(0) ; _journal_coeditor_code TR3052 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m131 _journal_page_last m134 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.731 _cell_angle_gamma 90.000 _cell_length_a 12.1936 _cell_length_b 6.5027 _cell_length_c 16.3053 _exptl_crystal_F_000 712.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file tr3052IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' ic6747 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 262.69 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 8896.96 8294.88 18.25 o 2 0 0 181.12 177.61 5.24 o 3 0 0 21050.55 21194.55 50.23 o 4 0 0 30005.82 29650.04 69.26 o 5 0 0 6571.02 5944.08 34.47 o 6 0 0 105.39 128.19 11.88 o 7 0 0 3143.80 3087.09 31.62 o 8 0 0 2617.43 2656.31 32.62 o 9 0 0 167.70 124.70 12.23 o 10 0 0 185.96 203.99 16.77 o 11 0 0 50.49 30.03 11.87 o 12 0 0 239.85 250.10 21.66 o 13 0 0 8.88 44.35 27.24 o 14 0 0 14.59 42.60 30.73 o 15 0 0 38.46 59.37 32.48 o 1 1 0 689.56 1091.77 9.47 o 2 1 0 1705.45 2713.94 16.55 o 3 1 0 20820.11 21721.86 53.73 o 4 1 0 12090.58 11921.33 44.86 o 5 1 0 4666.46 4737.59 31.80 o 6 1 0 17.98 21.30 5.59 o 7 1 0 7282.47 7089.17 46.37 o 8 1 0 9339.40 9233.02 57.09 o 9 1 0 2144.45 2030.83 32.58 o 10 1 0 3.47 0.35 18.16 o 11 1 0 510.72 556.98 27.60 o 12 1 0 862.79 930.16 33.56 o 13 1 0 379.20 362.62 32.14 o 14 1 0 0.69 0.35 31.78 o 15 1 0 41.12 40.86 20.25 o 0 2 0 29334.77 31771.40 77.99 o 1 2 0 23440.70 25639.01 60.61 o 2 2 0 672.23 640.40 11.90 o 3 2 0 3721.36 3851.46 26.46 o 4 2 0 6683.79 6275.73 36.55 o 5 2 0 5407.03 5384.54 36.74 o 6 2 0 32.60 110.01 10.83 o 7 2 0 1.39 0.35 14.32 o 8 2 0 373.27 364.43 19.57 o 9 2 0 544.18 546.57 23.41 o 10 2 0 665.56 723.13 27.26 o 11 2 0 386.83 368.93 27.60 o 12 2 0 89.88 55.88 14.67 o 13 2 0 25.71 22.00 29.68 o 14 2 0 1.56 9.78 32.48 o 15 2 0 28.76 69.49 35.97 o 1 3 0 4037.16 4016.36 31.38 o 2 3 0 10256.60 10700.91 48.59 o 3 3 0 4666.02 4457.57 33.50 o 4 3 0 1749.06 1779.00 24.53 o 5 3 0 476.07 484.76 17.82 o 6 3 0 3407.63 3487.94 36.17 o 7 3 0 2597.79 2515.15 34.01 o 8 3 0 784.12 764.90 25.52 o 9 3 0 10.03 0.35 21.30 o 10 3 0 236.63 234.03 20.61 o 11 3 0 188.38 220.39 22.35 o 12 3 0 3.25 1.75 28.29 o 13 3 0 9.26 52.73 31.78 o 14 3 0 15.70 8.38 34.57 o 0 4 0 44.50 144.58 14.32 o 1 4 0 1628.27 1764.80 28.02 o 2 4 0 662.36 601.33 19.23 o 3 4 0 225.28 271.08 16.42 o 4 4 0 40.37 13.27 15.72 o 5 4 0 121.14 117.70 9.43 o 6 4 0 2962.88 2940.22 38.23 o 7 4 0 406.50 407.04 23.41 o 8 4 0 0.70 0.35 21.65 o 9 4 0 660.36 741.95 30.06 o 10 4 0 809.98 869.97 33.90 o 11 4 0 724.39 712.58 35.65 o 12 4 0 43.53 34.57 31.78 o 13 4 0 15.22 46.44 34.22 o 1 5 0 2153.27 2062.61 36.78 o 2 5 0 4760.89 4840.91 47.12 o 3 5 0 1130.05 1042.98 27.28 o 4 5 0 19.10 9.08 10.13 o 5 5 0 887.07 874.37 27.97 o 6 5 0 1861.48 1917.43 36.40 o 7 5 0 299.99 299.72 26.55 o 8 5 0 2.33 26.54 24.79 o 9 5 0 44.15 67.40 14.32 o 10 5 0 41.29 44.35 15.71 o 11 5 0 42.24 38.41 32.13 o 12 5 0 0.52 2.79 33.87 o 0 6 0 111.09 77.18 14.32 o 1 6 0 461.38 462.96 29.35 o 2 6 0 77.44 78.93 13.27 o 3 6 0 24.79 40.86 23.40 o 4 6 0 80.95 70.55 13.27 o 5 6 0 161.84 185.81 16.42 o 6 6 0 180.02 164.16 17.46 o 7 6 0 48.68 33.87 14.32 o 8 6 0 6.43 10.48 28.63 o 9 6 0 263.61 231.93 27.24 o 10 6 0 106.39 125.38 19.56 o 11 6 0 75.80 38.07 20.60 o 1 7 0 19.16 41.56 31.43 o 2 7 0 122.73 136.21 16.07 o 3 7 0 3.33 0.35 27.94 o 4 7 0 31.64 3.84 28.29 o 5 7 0 2.31 0.35 28.98 o 6 7 0 2.74 0.35 31.43 o 7 7 0 90.90 63.56 19.21 o 8 7 0 7.70 0.35 19.56 o 0 8 0 243.80 276.63 24.10 o 1 8 0 107.16 135.50 22.35 o 2 8 0 2.98 16.76 35.62 o 3 8 0 102.10 107.91 21.30 o 4 8 0 116.66 61.47 35.97 o 5 8 0 82.47 71.94 36.67 o -15 1 1 21.17 0.35 35.97 o -14 1 1 136.52 150.18 18.86 o -13 1 1 2.38 34.92 27.94 o -12 1 1 398.80 392.69 29.70 o -11 1 1 498.77 440.97 26.56 o -10 1 1 429.15 442.70 23.76 o -9 1 1 2.50 31.08 16.76 o -8 1 1 43.45 30.73 8.38 o -7 1 1 2998.89 2918.23 31.96 o -6 1 1 240.78 205.44 12.93 o -5 1 1 540.57 554.24 13.99 o -4 1 1 1521.59 1537.26 17.89 o -3 1 1 6930.37 7115.34 32.24 o -2 1 1 1427.18 1468.91 13.71 o -1 1 1 1235.18 1335.39 12.31 o 0 1 1 9189.92 10618.19 31.07 o 1 1 1 4027.42 4502.04 18.94 o 2 1 1 623.57 648.93 9.46 o 3 1 1 48.46 71.95 6.99 o 4 1 1 1057.86 1040.36 14.71 o 5 1 1 1173.33 1189.31 17.51 o 6 1 1 249.09 241.42 13.28 o 7 1 1 276.76 290.68 15.72 o 8 1 1 1033.09 1073.52 23.44 o 9 1 1 184.68 195.26 12.92 o 10 1 1 0.06 27.24 18.86 o 11 1 1 256.63 209.24 19.91 o 12 1 1 173.90 134.82 15.37 o 13 1 1 66.83 50.29 28.29 o 14 1 1 2.52 0.35 31.43 o 15 1 1 37.99 34.57 34.92 o -15 2 1 57.94 80.67 20.95 o -14 2 1 225.77 229.83 24.80 o -13 2 1 0.25 24.09 28.29 o -12 2 1 1513.59 1396.42 40.23 o -11 2 1 607.20 563.33 29.01 o -10 2 1 160.80 147.04 18.16 o -9 2 1 746.26 772.91 25.52 o -8 2 1 1517.81 1481.67 28.00 o -7 2 1 2499.74 2623.99 32.27 o -6 2 1 141.64 163.12 13.97 o -5 2 1 1571.60 1703.95 22.78 o -4 2 1 396.94 376.46 12.58 o -3 2 1 95.43 98.85 7.68 o -2 2 1 1429.84 1681.57 17.89 o -1 2 1 1771.67 2017.22 17.57 o 0 2 1 14.31 46.45 4.54 o 1 2 1 1040.70 1187.60 14.72 o 2 2 1 2747.61 2867.61 21.83 o 3 2 1 1818.64 2055.11 20.00 o 4 2 1 43.31 56.23 5.24 o 5 2 1 2972.53 3034.41 28.46 o 6 2 1 4629.67 4980.18 38.40 o 7 2 1 86.07 82.77 8.03 o 8 2 1 16.33 19.56 16.06 o 9 2 1 1341.06 1282.24 29.39 o 10 2 1 1042.01 1015.45 30.42 o 11 2 1 83.38 87.66 12.92 o 12 2 1 471.79 485.65 30.75 o 13 2 1 160.77 165.55 20.96 o 14 2 1 246.15 247.99 25.15 o 15 2 1 15.38 4.19 35.62 o -14 3 1 63.55 56.57 20.25 o -13 3 1 40.18 53.78 30.73 o -12 3 1 56.22 40.16 15.02 o -11 3 1 238.02 252.54 22.36 o -10 3 1 158.71 150.88 12.57 o -9 3 1 3.63 1.75 20.25 o -8 3 1 773.34 793.21 25.87 o -7 3 1 1401.25 1404.37 27.65 o -6 3 1 4065.80 4075.38 39.73 o -5 3 1 1.46 24.79 13.62 o -4 3 1 5019.26 5329.50 39.14 o -3 3 1 7794.89 8169.09 45.08 o -2 3 1 2049.72 1959.67 22.80 o -1 3 1 41.21 53.78 6.29 o 0 3 1 3522.47 3730.77 33.45 o 1 3 1 6998.69 7453.04 42.59 o 2 3 1 4776.37 4954.02 34.59 o 3 3 1 311.59 366.90 14.33 o 4 3 1 3376.08 3631.62 32.34 o 5 3 1 848.27 847.40 20.98 o 6 3 1 470.09 407.13 18.52 o 7 3 1 596.94 665.83 22.37 o 8 3 1 152.70 162.76 16.07 o 9 3 1 250.91 293.43 23.05 o 10 3 1 143.91 98.49 14.32 o 11 3 1 287.38 274.56 22.71 o 12 3 1 94.44 100.58 15.02 o 13 3 1 21.49 35.62 31.08 o 14 3 1 55.69 0.35 35.27 o -13 4 1 0.74 0.35 34.22 o -12 4 1 121.11 122.24 18.51 o -11 4 1 277.78 302.50 25.50 o -10 4 1 167.35 177.78 19.21 o -9 4 1 1.23 0.35 24.79 o -8 4 1 140.87 130.28 12.92 o -7 4 1 1378.38 1374.94 31.14 o -6 4 1 780.06 786.59 25.17 o -5 4 1 191.43 196.31 14.67 o -4 4 1 77.74 85.91 11.53 o -3 4 1 23.59 21.30 7.68 o -2 4 1 28.15 18.86 7.33 o -1 4 1 790.04 829.13 22.38 o 0 4 1 1203.64 1274.57 26.60 o 1 4 1 14.28 29.33 8.03 o 2 4 1 327.02 342.76 17.47 o 3 4 1 399.18 392.07 18.17 o 4 4 1 642.31 621.52 20.97 o 5 4 1 1216.18 1240.21 25.89 o 6 4 1 838.60 861.47 25.17 o 7 4 1 480.47 436.09 23.76 o 8 4 1 15.06 18.51 21.30 o 9 4 1 664.47 682.18 29.71 o 10 4 1 84.33 60.07 13.97 o 11 4 1 0.07 27.94 27.59 o 12 4 1 57.24 48.19 18.51 o 13 4 1 127.61 107.92 19.91 o -12 5 1 2.50 0.35 34.57 o -11 5 1 9.66 0.35 32.48 o -10 5 1 147.10 140.05 16.07 o -9 5 1 330.35 289.59 24.80 o -8 5 1 267.65 279.10 27.25 o -7 5 1 134.71 160.31 13.97 o -6 5 1 117.03 104.43 12.57 o -5 5 1 11.35 0.35 21.65 o -4 5 1 453.74 438.52 22.71 o -3 5 1 717.39 651.22 23.77 o -2 5 1 67.01 86.26 10.48 o -1 5 1 11.09 23.05 11.17 o 0 5 1 314.84 291.02 23.41 o 1 5 1 462.67 389.62 24.46 o 2 5 1 771.33 726.80 25.52 o 3 5 1 698.07 689.30 24.47 o 4 5 1 23.84 37.02 18.86 o 5 5 1 51.51 27.59 21.30 o 6 5 1 371.24 375.57 25.50 o 7 5 1 478.30 464.36 28.30 o 8 5 1 57.31 56.92 13.62 o 9 5 1 17.40 6.29 26.19 o 10 5 1 99.70 121.53 15.72 o 11 5 1 128.71 154.37 18.86 o 12 5 1 127.03 182.31 20.26 o -11 6 1 0.87 0.35 35.97 o -10 6 1 149.22 123.64 20.26 o -9 6 1 134.18 124.68 18.86 o -8 6 1 92.23 93.25 15.72 o -7 6 1 16.04 0.35 14.32 o -6 6 1 1029.29 1013.51 35.31 o -5 6 1 1756.25 1698.83 38.49 o -4 6 1 504.59 451.79 27.95 o -3 6 1 15.83 2.79 23.05 o -2 6 1 913.75 911.05 31.81 o -1 6 1 2064.32 2107.26 44.11 o 0 6 1 1211.28 1239.80 37.42 o 1 6 1 31.42 23.75 25.84 o 2 6 1 836.54 846.99 32.86 o 3 6 1 1464.59 1544.46 36.03 o 4 6 1 1388.96 1404.70 35.68 o 5 6 1 53.48 48.54 24.79 o 6 6 1 356.49 343.75 29.00 o 7 6 1 40.26 29.68 27.59 o 8 6 1 316.81 334.65 32.49 o 9 6 1 8.69 25.14 30.38 o 10 6 1 8.11 5.59 33.52 o 11 6 1 50.37 48.54 34.57 o -8 7 1 70.53 63.21 34.92 o -7 7 1 1.86 0.35 31.78 o -6 7 1 107.14 54.83 31.43 o -5 7 1 105.64 117.00 17.46 o -4 7 1 61.89 57.27 15.37 o -3 7 1 20.31 37.71 27.59 o -2 7 1 17.12 4.19 29.68 o -1 7 1 26.45 21.30 16.76 o 0 7 1 4.98 39.81 30.38 o 1 7 1 126.86 161.35 16.76 o 2 7 1 217.96 221.80 19.91 o 3 7 1 192.96 173.59 21.31 o 4 7 1 276.27 229.14 19.56 o 5 7 1 3.27 12.92 30.03 o 6 7 1 71.55 56.57 32.48 o 7 7 1 408.25 443.66 35.63 o 8 7 1 175.50 130.62 20.61 o -5 8 1 270.57 292.71 30.04 o -4 8 1 104.54 143.89 20.26 o -3 8 1 2.49 0.35 34.57 o -2 8 1 265.29 286.07 32.13 o -1 8 1 359.43 402.07 34.23 o 0 8 1 203.37 196.64 24.10 o 1 8 1 1.84 41.55 37.71 o 2 8 1 104.23 127.12 22.00 o 3 8 1 335.87 389.49 38.42 o 4 8 1 199.80 206.07 21.31 o -15 0 2 10.77 0.35 34.22 o -14 0 2 9.70 0.35 30.73 o -13 0 2 10.74 4.54 27.59 o -12 0 2 31.93 38.41 24.79 o -11 0 2 988.99 968.16 31.12 o -10 0 2 1339.80 1314.40 31.14 o -9 0 2 1194.98 1136.28 26.94 o -8 0 2 538.67 627.04 20.62 o -7 0 2 8127.39 7608.13 49.30 o -6 0 2 7852.15 7384.22 44.77 o -5 0 2 7383.98 6815.73 39.51 o -4 0 2 2139.80 2246.13 21.45 o -3 0 2 10910.10 9489.01 38.29 o -2 0 2 47159.43 47217.90 79.89 o -1 0 2 23382.18 22683.71 45.66 o 0 0 2 387.28 554.69 6.31 o 1 0 2 15937.04 17071.99 34.41 o 2 0 2 20230.87 19784.28 42.96 o 3 0 2 9757.84 8653.49 32.58 o 4 0 2 3149.48 2930.23 22.21 o 5 0 2 2807.28 2915.22 24.97 o 6 0 2 12882.17 12509.41 55.24 o 7 0 2 2752.13 2377.24 28.78 o 8 0 2 508.56 537.52 19.57 o 9 0 2 9.02 44.35 9.08 o 10 0 2 1770.17 1701.54 33.25 o 11 0 2 43.38 31.43 22.35 o 12 0 2 3.46 0.35 25.14 o 13 0 2 1.74 0.35 27.59 o 14 0 2 15.48 35.27 31.43 o 15 0 2 174.24 176.73 20.96 o -15 1 2 196.83 216.20 21.31 o -14 1 2 618.50 639.80 39.49 o -13 1 2 364.36 375.54 31.79 o -12 1 2 111.39 125.73 13.97 o -11 1 2 525.12 523.10 28.30 o -10 1 2 1431.46 1436.99 32.19 o -9 1 2 1358.25 1319.18 28.69 o -8 1 2 69.31 49.24 8.38 o -7 1 2 429.41 428.46 17.12 o -6 1 2 6162.94 6107.29 41.75 o -5 1 2 261.60 132.78 11.18 o -4 1 2 11022.34 10530.72 46.13 o -3 1 2 209.92 147.12 8.74 o -2 1 2 69.13 78.94 5.94 o -1 1 2 206.90 343.99 8.74 o 0 1 2 3284.31 4909.96 22.40 o 1 1 2 10475.07 10311.95 31.58 o 2 1 2 24.10 42.26 4.19 o 3 1 2 17.91 31.08 3.49 o 4 1 2 378.78 295.04 10.14 o 5 1 2 1742.65 1437.64 18.93 o 6 1 2 11479.39 11542.86 53.96 o 7 1 2 1502.48 1412.50 23.81 o 8 1 2 529.71 507.47 19.92 o 9 1 2 1336.79 1304.02 27.64 o 10 1 2 2092.15 1991.11 35.02 o 11 1 2 949.27 981.36 31.81 o 12 1 2 44.37 13.62 25.49 o 13 1 2 302.89 313.68 30.39 o 14 1 2 693.41 727.20 38.79 o 15 1 2 343.88 392.28 31.44 o -15 2 2 23.39 12.57 35.62 o -14 2 2 3.95 0.35 33.87 o -13 2 2 17.68 52.73 29.33 o -12 2 2 491.77 537.37 31.80 o -11 2 2 275.54 340.59 26.55 o -10 2 2 196.72 185.47 16.07 o -9 2 2 24.71 35.97 18.16 o -8 2 2 50.32 12.92 17.11 o -7 2 2 2603.28 2403.42 31.92 o -6 2 2 2393.64 2286.15 28.77 o -5 2 2 496.29 407.60 15.03 o -4 2 2 79.06 107.57 8.73 o -3 2 2 3603.47 3185.89 27.15 o -2 2 2 3132.17 2766.08 25.03 o -1 2 2 10275.58 10383.54 46.53 o 0 2 2 2254.52 2482.75 22.16 o 1 2 2 1183.18 1193.18 15.42 o 2 2 2 10082.11 10216.48 40.97 o 3 2 2 9455.46 9352.01 41.50 o 4 2 2 1674.57 1441.87 19.28 o 5 2 2 33.06 43.30 5.94 o 6 2 2 2075.84 1967.59 25.94 o 7 2 2 1846.54 1760.84 27.67 o 8 2 2 706.25 686.22 22.72 o 9 2 2 25.35 9.43 19.56 o 10 2 2 132.07 116.65 12.22 o 11 2 2 345.88 335.72 27.60 o 12 2 2 105.33 118.74 14.67 o 13 2 2 34.62 4.89 30.03 o 14 2 2 87.12 56.58 19.91 o 15 2 2 0.55 0.35 37.71 o -14 3 2 3.91 65.30 34.92 o -13 3 2 55.86 102.32 18.51 o -12 3 2 188.33 174.99 16.42 o -11 3 2 234.06 216.21 22.35 o -10 3 2 77.53 76.83 12.92 o -9 3 2 464.66 469.96 25.16 o -8 3 2 1539.17 1488.05 31.50 o -7 3 2 784.10 789.79 24.47 o -6 3 2 366.16 339.98 18.52 o -5 3 2 5301.33 5172.62 42.66 o -4 3 2 10240.56 10231.91 55.55 o -3 3 2 4388.99 4268.99 35.59 o -2 3 2 0.08 0.70 11.52 o -1 3 2 4413.77 4289.28 37.74 o 0 3 2 13282.55 14658.10 63.69 o 1 3 2 74.94 45.75 7.33 o 2 3 2 141.28 156.49 12.23 o 3 3 2 1766.67 1931.42 24.18 o 4 3 2 3700.45 3632.98 32.70 o 5 3 2 2355.87 2346.88 29.10 o 6 3 2 702.59 656.20 20.98 o 7 3 2 34.52 16.76 9.08 o 8 3 2 169.11 206.08 16.42 o 9 3 2 220.25 243.46 18.86 o 10 3 2 197.29 193.50 20.96 o 11 3 2 2.14 0.35 25.14 o 12 3 2 9.09 17.46 28.29 o 13 3 2 18.09 39.81 31.78 o 14 3 2 31.90 62.86 19.91 o -13 4 2 340.06 394.38 37.38 o -12 4 2 430.77 470.23 36.68 o -11 4 2 220.45 229.83 22.00 o -10 4 2 3.38 0.35 25.84 o -9 4 2 529.34 516.45 28.65 o -8 4 2 1758.46 1676.79 35.70 o -7 4 2 131.21 121.54 11.18 o -6 4 2 342.83 390.60 21.66 o -5 4 2 127.38 159.97 15.02 o -4 4 2 342.42 350.79 19.22 o -3 4 2 10.73 15.71 14.67 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