#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:33:14 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180789 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/20/2012079.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_2012079_Fobs loop_ _publ_author_name 'Abouhamza, Bahija' 'Ait Ali, Mustapha' 'Allaoud, Sma\"il' 'Blacque, Olivier' 'Frange, Bernard' 'Karim, Abdallah' _publ_section_title ; Two atropisomers of tricarbonyl[\h^6^-7-chloro-3-(3-chloro-2-methylphenyl)-2,4,8-trimethyl-1,2,3,4-tetrahydro-2,4-dibora-1,3-diazanaphthalene]chromium(0) ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 796 _journal_page_last 798 _journal_volume 57 _journal_year 2001 _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 112.907 _cell_angle_gamma 90.000 _cell_length_a 25.6660 _cell_length_b 7.0290 _cell_length_c 25.3660 _exptl_crystal_F_000 1904.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file fg1625IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title 'compound 2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 384.89 _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 2 0 0 22457.12 10670.13 661.94 o 6 0 0 502.05 793.05 23.23 o 8 0 0 527.71 471.02 22.43 o 10 0 0 736.85 521.76 28.30 o 12 0 0 10690.21 10268.26 345.52 o 14 0 0 335.42 325.23 24.30 o 16 0 0 6.31 32.31 24.03 o 18 0 0 25570.99 25297.76 821.89 o 20 0 0 2943.07 2910.25 116.95 o 22 0 0 2835.82 2832.82 110.01 o 24 0 0 11.72 8.01 42.99 o 26 0 0 2616.75 2379.42 136.18 o 28 0 0 513.14 521.76 75.57 o 30 0 0 0.16 29.37 66.76 o 1 1 0 6465.46 6539.86 100.40 o 3 1 0 41048.31 41894.13 676.90 o 5 1 0 52824.34 53783.47 958.60 o 7 1 0 26198.49 25759.97 431.24 o 9 1 0 71792.13 70298.94 1644.04 o 11 1 0 16368.81 15858.33 338.31 o 13 1 0 6091.45 5676.32 124.70 o 15 1 0 6356.63 6152.95 121.49 o 17 1 0 583.40 547.93 29.11 o 19 1 0 44.72 66.76 23.50 o 21 1 0 3402.72 3512.92 104.14 o 23 1 0 659.60 597.32 45.39 o 25 1 0 20.93 -15.75 37.12 o 27 1 0 17.51 26.70 37.38 o 29 1 0 1509.46 1138.57 87.32 o 0 2 0 12488.69 13650.34 289.72 o 2 2 0 36468.91 37389.77 559.67 o 4 2 0 3081.30 3349.50 47.80 o 6 2 0 33572.17 33310.77 547.12 o 8 2 0 7.74 34.71 5.61 o 10 2 0 7.15 0.00 26.70 o 12 2 0 338.19 276.90 15.49 o 14 2 0 3533.07 3667.79 75.03 o 16 2 0 499.42 599.99 30.44 o 18 2 0 911.64 913.74 31.24 o 20 2 0 2351.78 2369.54 65.42 o 22 2 0 4032.70 4279.80 114.82 o 24 2 0 1323.40 1163.14 63.55 o 26 2 0 321.01 373.56 41.92 o 28 2 0 644.75 562.61 49.13 o 1 3 0 571.60 667.55 16.02 o 3 3 0 1253.50 1628.82 33.38 o 5 3 0 4226.91 4464.04 82.78 o 7 3 0 644.66 755.67 19.76 o 9 3 0 5386.51 5159.10 89.18 o 11 3 0 1102.63 1131.63 27.77 o 13 3 0 9013.74 8864.27 165.29 o 15 3 0 4081.38 4072.59 79.04 o 17 3 0 3514.93 3343.63 77.70 o 19 3 0 8146.47 8854.39 184.78 o 21 3 0 6199.18 6120.64 145.53 o 23 3 0 57.90 98.53 31.78 o 25 3 0 1823.90 1653.92 63.02 o 27 3 0 1511.52 1195.18 89.45 o 29 3 0 58.90 103.60 74.77 o 0 4 0 17946.36 17981.14 387.98 o 2 4 0 4170.47 4381.80 75.30 o 4 4 0 6807.88 6640.53 118.02 o 6 4 0 5626.50 5483.26 99.60 o 8 4 0 21122.09 21795.26 366.08 o 10 4 0 7724.26 7725.96 145.26 o 12 4 0 682.71 775.69 28.84 o 14 4 0 4555.17 4680.86 120.16 o 16 4 0 6167.41 6332.65 147.93 o 18 4 0 5709.75 5785.79 165.02 o 20 4 0 1161.19 1256.60 58.74 o 22 4 0 4444.26 4823.19 215.22 o 24 4 0 5816.88 6489.93 324.70 o 26 4 0 2206.72 2460.86 179.44 o 1 5 0 55.64 69.16 13.89 o 3 5 0 5.88 15.75 16.02 o 5 5 0 132.18 136.45 13.35 o 7 5 0 10.32 -8.01 13.62 o 9 5 0 6132.17 5888.33 119.09 o 11 5 0 979.20 951.66 34.98 o 13 5 0 15309.29 15845.25 338.31 o 15 5 0 99.30 165.55 26.70 o 17 5 0 4191.50 4019.99 131.11 o 19 5 0 3894.97 3743.36 151.67 o 21 5 0 2387.85 2369.54 120.69 o 23 5 0 841.37 999.99 94.79 o 25 5 0 2466.26 2309.46 163.95 o 0 6 0 1912.22 2049.11 56.07 o 2 6 0 1434.31 1418.95 31.24 o 4 6 0 469.50 475.56 24.83 o 6 6 0 6651.47 6725.17 144.19 o 8 6 0 63.32 79.84 24.03 o 10 6 0 373.15 389.58 28.57 o 12 6 0 15.98 34.71 26.70 o 14 6 0 923.64 879.83 55.27 o 16 6 0 1664.41 1760.46 77.97 o 18 6 0 466.71 654.20 55.54 o 20 6 0 255.12 245.12 64.62 o 22 6 0 777.13 638.45 93.99 o 1 7 0 1414.13 1477.96 91.32 o 3 7 0 4916.52 5018.91 131.91 o 5 7 0 194.09 160.21 31.51 o 7 7 0 13.35 2.67 35.25 o 9 7 0 2837.04 2899.31 88.92 o 11 7 0 723.78 697.19 46.46 o 13 7 0 1.61 53.14 34.71 o 15 7 0 3.03 45.13 61.15 o 17 7 0 367.35 375.43 64.08 o 19 7 0 101.04 101.47 66.76 o 0 8 0 7494.41 7881.10 422.16 o 2 8 0 34.25 69.16 67.02 o 4 8 0 514.03 577.30 81.98 o 6 8 0 250.27 218.42 61.15 o 8 8 0 970.18 858.47 69.69 o 10 8 0 68.61 71.83 40.32 o 12 8 0 703.70 675.56 91.32 o 14 8 0 9.00 112.15 66.76 o 1 9 0 993.09 1086.77 112.42 o 3 9 0 1770.15 1888.63 161.81 o 5 9 0 114.83 207.74 80.37 o -29 1 1 116.69 -24.03 40.05 o -27 1 1 3518.94 3568.19 154.34 o -25 1 1 322.19 397.86 34.98 o -23 1 1 370.68 283.84 29.64 o -21 1 1 4082.55 4192.22 107.08 o -19 1 1 5959.78 5848.81 126.57 o -17 1 1 11171.37 11101.36 228.57 o -15 1 1 3344.26 3184.22 64.08 o -13 1 1 4629.66 4245.89 87.58 o -11 1 1 32.47 53.14 8.28 o -9 1 1 8152.40 8815.67 174.63 o -5 1 1 18813.38 18850.56 326.30 o -3 1 1 1934.63 2110.26 28.57 o -1 1 1 8156.92 8757.46 135.38 o 1 1 1 14354.13 13929.64 256.07 o 3 1 1 16269.12 15910.40 325.76 o 5 1 1 1109.37 938.84 15.75 o 7 1 1 49200.82 46788.88 871.82 o 9 1 1 1094.06 1142.05 31.51 o 11 1 1 40353.30 38618.60 771.69 o 13 1 1 206.33 288.92 19.23 o 15 1 1 12531.88 12527.52 242.99 o 17 1 1 4054.23 4099.03 105.74 o 19 1 1 13568.07 13807.88 279.30 o 21 1 1 4492.27 4695.02 120.43 o 23 1 1 117.87 122.30 29.64 o 25 1 1 1267.82 1361.27 76.37 o 27 1 1 68.10 -5.34 37.65 o 29 1 1 2736.16 2430.15 132.44 o -30 2 1 1845.27 1683.30 93.19 o -28 2 1 117.82 138.85 37.65 o -26 2 1 3051.98 3045.63 114.02 o -24 2 1 725.75 772.76 42.99 o -22 2 1 1567.46 1454.19 63.02 o -20 2 1 32.89 69.16 24.03 o -18 2 1 6768.20 7068.29 156.47 o -16 2 1 130.55 114.28 18.69 o -14 2 1 7924.57 8047.19 148.46 o -12 2 1 3909.17 3260.32 59.01 o -10 2 1 8106.84 8545.98 133.78 o -8 2 1 29988.99 27257.42 511.88 o -6 2 1 23431.12 23174.42 377.57 o -4 2 1 287.91 574.89 9.88 o -2 2 1 21318.54 23728.48 382.11 o 0 2 1 25688.21 26109.50 417.62 o 2 2 1 5075.58 4780.20 71.56 o 4 2 1 830.23 1049.66 16.82 o 6 2 1 28.71 42.46 10.68 o 8 2 1 5398.02 5203.69 89.45 o 10 2 1 7473.66 7252.00 114.28 o 12 2 1 10240.81 10341.69 189.05 o 14 2 1 719.38 664.88 24.03 o 16 2 1 3391.83 3512.92 73.43 o 18 2 1 5344.25 5316.10 112.95 o 20 2 1 19606.62 20384.86 457.41 o 22 2 1 75.78 39.79 29.37 o 24 2 1 4615.08 4801.82 150.33 o 26 2 1 3671.50 4046.42 144.72 o 28 2 1 12.45 50.73 50.73 o -29 3 1 278.38 338.31 77.97 o -27 3 1 759.83 825.36 85.98 o -25 3 1 1809.53 1778.09 87.05 o -23 3 1 1851.35 2002.65 64.62 o -21 3 1 5701.03 5754.29 133.24 o -19 3 1 1.09 24.03 23.76 o -17 3 1 4498.29 4561.24 90.79 o -15 3 1 9052.15 9207.92 168.49 o -13 3 1 1405.66 1234.70 29.11 o -11 3 1 12178.16 12080.26 215.75 o -9 3 1 3252.84 3248.57 59.01 o -7 3 1 917.70 1042.98 23.50 o -5 3 1 7008.02 6489.93 99.87 o -3 3 1 17937.41 18036.68 277.70 o -1 3 1 244.54 406.14 10.41 o 1 3 1 5806.52 5376.72 91.05 o 3 3 1 605.40 466.48 15.75 o 5 3 1 27694.56 26866.50 457.41 o 7 3 1 8496.75 8028.76 148.20 o 9 3 1 3636.13 3743.36 82.24 o 11 3 1 14133.32 14334.98 247.53 o 13 3 1 1467.12 1477.96 35.78 o 15 3 1 1270.93 1275.02 44.33 o 17 3 1 391.64 440.05 30.44 o 19 3 1 304.48 283.84 24.30 o 21 3 1 1769.10 1929.22 63.55 o 23 3 1 2336.29 2245.37 92.92 o 25 3 1 89.08 155.14 34.71 o 27 3 1 14.05 -34.71 40.05 o -26 4 1 1163.96 1220.28 97.46 o -24 4 1 3338.17 3525.20 153.27 o -22 4 1 23.88 -8.01 40.32 o -20 4 1 1325.63 1365.01 53.40 o -18 4 1 1716.39 1848.31 62.22 o -16 4 1 37.05 13.35 24.30 o -14 4 1 1857.35 1947.38 59.28 o -12 4 1 745.96 694.52 32.58 o -10 4 1 888.00 879.83 24.57 o -8 4 1 166.31 261.68 13.35 o -6 4 1 6036.64 6266.96 106.27 o -4 4 1 307.61 359.68 13.62 o -2 4 1 876.14 964.48 22.43 o 0 4 1 1632.29 1649.65 29.37 o 2 4 1 2603.90 2670.20 48.06 o 4 4 1 4344.85 4498.76 83.31 o 6 4 1 158.34 138.85 8.54 o 8 4 1 3002.78 3085.69 68.89 o 10 4 1 12.22 18.96 13.35 o 12 4 1 146.71 160.21 20.83 o 14 4 1 745.10 770.09 34.45 o 16 4 1 14.19 37.12 21.36 o 18 4 1 56.06 82.78 26.43 o 20 4 1 1454.08 1327.09 82.78 o 22 4 1 2025.40 2044.31 88.92 o 24 4 1 1347.58 1282.23 92.39 o 26 4 1 1319.05 1173.82 113.22 o -25 5 1 2064.51 2077.15 160.21 o -23 5 1 1051.98 970.89 87.05 o -21 5 1 561.28 646.46 63.02 o -19 5 1 0.39 66.76 45.66 o -17 5 1 3948.26 3877.13 135.11 o -15 5 1 2347.44 2359.39 75.30 o -13 5 1 5568.77 5912.09 143.12 o -11 5 1 2215.93 2359.39 55.27 o -9 5 1 5038.86 5159.10 126.30 o -7 5 1 21.86 50.73 18.42 o -5 5 1 8320.16 8776.95 164.48 o -3 5 1 156.80 157.54 13.08 o -1 5 1 1013.90 1114.28 27.50 o 1 5 1 8708.21 8767.07 135.38 o 3 5 1 4444.18 4409.04 82.24 o 5 5 1 11179.84 11463.71 199.20 o 7 5 1 2018.60 1997.85 46.19 o 9 5 1 820.95 750.06 28.30 o 11 5 1 3846.16 4059.51 98.80 o 13 5 1 1272.66 1256.60 44.06 o 15 5 1 3.08 8.01 26.70 o 17 5 1 365.18 453.13 37.38 o 19 5 1 12.45 10.68 45.13 o 21 5 1 7.67 -50.73 50.73 o 23 5 1 912.05 565.01 76.10 o 25 5 1 576.48 510.01 93.46 o -22 6 1 265.78 122.30 74.23 o -20 6 1 195.98 85.45 71.56 o -18 6 1 1758.86 1683.30 84.91 o -16 6 1 229.57 227.77 40.59 o -14 6 1 2171.62 2072.61 84.65 o -12 6 1 1998.16 2011.73 60.35 o -10 6 1 28.85 21.09 18.42 o -8 6 1 13701.57 14771.29 351.67 o -6 6 1 10435.28 10468.26 200.80 o -4 6 1 17905.60 18907.43 340.98 o -2 6 1 8699.50 9089.37 157.54 o 0 6 1 3146.47 3097.17 51.80 o 2 6 1 4668.25 4902.49 93.99 o 4 6 1 5847.74 6185.52 113.75 o 6 6 1 518.07 557.54 26.97 o 8 6 1 4549.34 4830.40 107.88 o 10 6 1 3320.15 3403.44 108.41 o 12 6 1 486.41 507.61 34.98 o 14 6 1 3577.82 3825.87 140.72 o 16 6 1 1277.90 1470.21 95.06 o 18 6 1 1203.67 1128.16 76.37 o 20 6 1 3073.23 2654.18 165.02 o 22 6 1 214.87 197.59 76.90 o -19 7 1 35.55 77.17 79.84 o -17 7 1 2557.87 2314.53 159.14 o -15 7 1 52.59 119.89 37.38 o -13 7 1 631.32 560.21 56.34 o -11 7 1 197.71 184.78 35.25 o -9 7 1 811.28 807.74 47.00 o -7 7 1 505.86 582.37 44.86 o -5 7 1 5765.10 6193.53 154.60 o -3 7 1 58.52 85.45 29.64 o -1 7 1 1701.29 1726.02 60.08 o 1 7 1 1605.23 1747.65 69.16 o 3 7 1 3573.22 3743.36 126.57 o 5 7 1 515.12 597.32 35.25 o 7 7 1 11927.67 11820.45 314.55 o 9 7 1 29.48 13.35 32.31 o 11 7 1 5637.09 5825.05 181.31 o 13 7 1 966.86 970.89 61.15 o 15 7 1 66.47 61.68 66.49 o 17 7 1 489.55 550.33 82.51 o 19 7 1 1076.54 1080.10 115.35 o -14 8 1 581.35 825.36 166.35 o -12 8 1 110.54 85.45 42.99 o -10 8 1 763.56 630.70 57.14 o -8 8 1 613.96 758.60 113.75 o -6 8 1 0.29 58.48 56.07 o -4 8 1 59.49 79.84 50.73 o -2 8 1 944.25 825.36 65.42 o 0 8 1 8.66 -42.99 42.99 o 2 8 1 891.14 852.33 81.44 o 4 8 1 304.32 442.19 73.96 o 6 8 1 12.49 -56.07 58.74 o 8 8 1 977.31 831.50 74.50 o 10 8 1 1319.21 1131.63 79.84 o 12 8 1 72.48 37.12 50.47 o 14 8 1 36.00 -61.41 61.41 o -5 9 1 43.67 -34.71 56.07 o -3 9 1 57.65 48.06 74.50 o -1 9 1 101.46 98.53 85.18 o 1 9 1 73.21 138.85 80.37 o 3 9 1 1499.28 1234.70 123.36 o -30 0 2 1219.69 1142.05 150.07 o -28 0 2 4510.40 4132.14 232.57 o -26 0 2 5822.26 5817.30 268.09 o -24 0 2 570.37 689.18 67.82 o -22 0 2 6.82 56.07 29.37 o -20 0 2 15761.22 15858.33 520.69 o -18 0 2 2170.30 2153.25 91.05 o -16 0 2 9669.58 9099.25 246.46 o -14 0 2 37285.11 37170.28 1155.66 o -12 0 2 35.19 117.76 21.36 o -10 0 2 35213.27 34164.96 1012.54 o -8 0 2 42962.26 41788.39 971.95 o -4 0 2 2907.68 3476.34 85.18 o -2 0 2 688.31 697.19 21.90 o 2 0 2 86635.45 89392.48 3615.19 o 4 0 2 4165.45 4066.18 138.32 o 6 0 2 51823.96 55425.65 1849.11 o 8 0 2 11709.09 11452.50 508.67 o 10 0 2 54490.78 56969.29 1652.59 o 12 0 2 61405.57 58234.16 1820.54 o 14 0 2 8454.99 7635.44 198.66 o 16 0 2 392.99 338.31 32.31 o 18 0 2 19609.25 20606.75 593.32 o 20 0 2 8359.95 8776.95 271.03 o 22 0 2 848.54 1059.80 67.29 o 24 0 2 163.41 197.59 60.88 o 26 0 2 216.01 141.25 36.85 o 28 0 2 65.63 18.96 61.41 o -31 1 2 659.23 457.67 68.62 o -29 1 2 4112.11 4610.37 224.56 o -27 1 2 742.11 617.88 53.94 o -25 1 2 1601.58 1848.31 71.03 o -23 1 2 3865.02 3851.50 102.54 o -21 1 2 21.40 24.03 21.36 o -19 1 2 884.06 787.18 31.78 o -17 1 2 4.42 13.35 21.63 o -15 1 2 908.08 904.40 30.97 o -13 1 2 7607.22 7862.94 155.67 o -11 1 2 179.66 203.47 13.35 o -9 1 2 12916.52 13029.78 247.79 o -7 1 2 31.39 77.17 8.28 o -5 1 2 7599.87 7671.49 108.68 o -3 1 2 59362.55 58134.57 847.26 o -1 1 2 50494.20 50178.97 1088.11 o 1 1 2 14008.81 13856.48 231.24 o 3 1 2 125123.79 126429.25 8047.72 o 5 1 2 5322.63 4809.03 78.77 o 7 1 2 22525.08 20904.48 433.37 o 9 1 2 7326.34 6048.01 144.72 o 11 1 2 3690.74 3494.49 79.31 o 13 1 2 952.53 1184.50 32.04 o 15 1 2 24327.89 24353.31 499.86 o 17 1 2 28107.07 29663.01 694.25 o 19 1 2 11.35 -18.96 21.63 o 21 1 2 7526.44 7482.71 178.90 o 23 1 2 3215.98 3531.34 122.83 o 25 1 2 17.02 -34.71 34.71 o 27 1 2 804.10 901.46 61.95 o 29 1 2 31.41 -29.37 40.32 o -30 2 2 509.91 523.89 66.22 o -28 2 2 434.60 342.32 45.93 o -26 2 2 455.38 574.89 67.02 o -24 2 2 815.03 849.39 54.21 o -22 2 2 283.33 315.88 34.98 o -20 2 2 722.22 761.54 34.18 o -18 2 2 1706.86 1542.31 48.60 o -16 2 2 428.21 400.00 24.83 o -14 2 2 88.04 61.68 16.29 o -12 2 2 1246.32 1271.28 29.37 o -10 2 2 13059.54 13398.01 203.47 o -8 2 2 136.96 134.04 8.28 o -6 2 2 2454.28 2601.31 42.19 o -4 2 2 5157.28 5460.30 68.62 o -2 2 2 141886.16 148362.03 4697.15 o 0 2 2 3.07 0.00 26.70 o 2 2 2 2832.81 3397.56 48.06 o 4 2 2 629.36 543.12 14.42 o 6 2 2 21271.59 20517.83 414.42 o 8 2 2 19.48 45.13 8.28 o 10 2 2 1781.79 1782.36 39.25 o 12 2 2 9080.91 9367.33 179.97 o 14 2 2 6370.21 6193.53 105.74 o 16 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