#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:02:53 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181215 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/94/2229476.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_2229476_Fobs loop_ _publ_author_name 'Liu, Yingxia' _publ_section_title ; Azido{4,4'-dibromo-2,2'-[ethane-1,2-diylbis(nitrilomethanylylidene)]diphenolato-\k^4^O,N,N',O'}manganese(III) ; _journal_coeditor_code PK2299 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m322 _journal_volume 67 _journal_year 2011 _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 107.471 _cell_angle_gamma 90.000 _cell_length_a 8.7068 _cell_length_b 15.2695 _cell_length_c 13.6845 _exptl_crystal_F_000 1016.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file pk2299Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 299.47 _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 49398.52 45428.37 970.53 o 4 0 0 17005.11 15989.89 282.37 o 6 0 0 1154.18 1178.84 29.32 o 8 0 0 7.23 16.97 18.52 o 10 0 0 130.40 140.41 23.14 o 2 1 0 8344.70 7749.92 95.52 o 3 1 0 396.50 469.80 18.52 o 4 1 0 2260.70 2201.85 28.37 o 5 1 0 20.99 20.83 8.53 o 6 1 0 3.56 -8.92 12.23 o 7 1 0 30.75 54.00 13.08 o 8 1 0 607.77 609.42 20.83 o 9 1 0 1331.59 1324.77 30.86 o 10 1 0 50.44 41.93 15.79 o 1 2 0 1763.35 1546.61 28.90 o 2 2 0 2918.42 3097.21 40.12 o 3 2 0 1447.52 1468.55 33.95 o 4 2 0 14468.47 13792.75 160.34 o 5 2 0 2468.38 2360.99 37.03 o 6 2 0 120.46 169.06 16.97 o 7 2 0 745.06 716.28 19.29 o 8 2 0 48.50 53.70 15.93 o 9 2 0 2.67 25.57 14.81 o 10 2 0 79.71 77.43 15.57 o 1 3 0 475.86 567.61 11.42 o 2 3 0 26103.04 24319.73 322.45 o 3 3 0 270.47 232.01 10.03 o 4 3 0 6899.90 6450.93 75.68 o 5 3 0 1460.89 1435.82 21.09 o 6 3 0 0.64 -11.11 11.11 o 7 3 0 1536.89 1576.13 30.09 o 8 3 0 351.45 403.52 16.68 o 9 3 0 379.49 437.93 50.15 o 10 3 0 12.97 9.79 19.07 o 0 4 0 2904.94 3119.46 61.72 o 1 4 0 4348.57 4534.00 57.21 o 2 4 0 6733.20 6431.89 86.69 o 3 4 0 153.39 126.23 7.70 o 4 4 0 3460.42 3375.01 43.09 o 5 4 0 2021.42 1993.08 28.37 o 6 4 0 3261.13 3284.91 45.79 o 7 4 0 1336.58 1374.07 26.19 o 8 4 0 891.08 924.13 24.53 o 9 4 0 13.56 3.00 20.16 o 10 4 0 17.04 6.98 20.64 o 1 5 0 4739.26 4706.67 58.36 o 2 5 0 1162.95 1131.65 21.60 o 3 5 0 3248.05 2931.95 35.35 o 4 5 0 255.07 202.28 9.64 o 5 5 0 1058.83 1031.42 26.23 o 6 5 0 908.06 852.36 23.71 o 7 5 0 2798.30 2861.15 44.18 o 8 5 0 49.17 51.56 19.55 o 9 5 0 150.01 123.67 19.07 o 10 5 0 506.69 430.32 25.62 o 0 6 0 2013.82 2245.43 41.99 o 1 6 0 13003.10 13139.04 163.04 o 2 6 0 2925.15 2810.10 35.45 o 3 6 0 25171.83 24441.85 302.06 o 4 6 0 167.81 212.21 10.75 o 5 6 0 62.28 73.69 13.89 o 6 6 0 3086.28 3105.52 45.27 o 7 6 0 1043.65 1118.88 25.62 o 8 6 0 147.70 165.04 21.60 o 9 6 0 44.27 43.88 22.35 o 10 6 0 202.06 170.86 22.91 o 1 7 0 132.99 94.12 10.91 o 2 7 0 1496.94 1518.45 21.82 o 3 7 0 8086.70 7974.39 96.64 o 4 7 0 267.55 328.16 12.56 o 5 7 0 566.38 548.63 14.46 o 6 7 0 1246.58 1219.15 33.17 o 7 7 0 1081.26 1089.63 40.89 o 8 7 0 282.34 267.56 19.29 o 9 7 0 44.11 28.57 19.99 o 10 7 0 132.55 136.53 31.08 o 0 8 0 2713.35 2690.76 49.63 o 1 8 0 2751.81 2535.56 33.26 o 2 8 0 46.90 56.06 12.96 o 3 8 0 9169.58 8945.67 112.89 o 4 8 0 499.51 539.24 15.57 o 5 8 0 167.54 175.05 13.35 o 6 8 0 5.44 6.17 15.27 o 7 8 0 264.65 288.63 23.14 o 8 8 0 87.31 106.02 50.92 o 9 8 0 12.28 28.55 21.82 o 1 9 0 23386.05 23781.29 287.81 o 2 9 0 645.51 693.61 17.46 o 3 9 0 2942.99 2974.22 40.37 o 4 9 0 250.71 238.66 24.69 o 5 9 0 3366.55 3321.00 43.00 o 6 9 0 477.37 555.44 27.77 o 7 9 0 62.35 44.44 19.07 o 8 9 0 297.77 290.48 20.73 o 9 9 0 77.86 66.13 27.77 o 0 10 0 2045.24 2093.87 44.69 o 1 10 0 425.52 394.27 17.46 o 2 10 0 84.23 118.00 14.18 o 3 10 0 9.12 4.63 17.46 o 4 10 0 133.34 119.71 14.18 o 5 10 0 398.54 397.90 15.57 o 6 10 0 243.75 247.34 16.82 o 7 10 0 2.82 0.31 19.07 o 8 10 0 437.40 439.69 26.19 o 9 10 0 47.24 53.57 27.21 o 1 11 0 13135.04 13468.67 164.71 o 2 11 0 82.93 58.63 15.27 o 3 11 0 1693.47 1711.88 90.26 o 4 11 0 4563.14 4503.07 62.73 o 5 11 0 1842.02 1825.43 29.63 o 6 11 0 1153.07 1124.05 60.18 o 7 11 0 3.24 30.16 23.71 o 8 11 0 123.50 111.73 22.99 o 0 12 0 235.38 211.23 24.69 o 1 12 0 2264.82 2352.51 36.00 o 2 12 0 253.94 256.80 20.16 o 3 12 0 6511.69 6779.17 87.28 o 4 12 0 665.81 689.33 23.44 o 5 12 0 768.42 765.12 30.86 o 6 12 0 719.57 736.65 23.14 o 7 12 0 79.78 89.01 22.91 o 8 12 0 34.48 32.90 21.74 o 1 13 0 194.22 208.53 19.55 o 2 13 0 1573.16 1648.30 43.97 o 3 13 0 1961.37 1944.47 35.45 o 4 13 0 771.92 810.25 25.09 o 5 13 0 39.70 32.77 18.45 o 6 13 0 1383.18 1305.19 27.02 o 7 13 0 937.63 893.25 38.19 o 8 13 0 88.18 68.83 22.35 o 0 14 0 8457.22 8945.63 165.93 o 1 14 0 55.09 50.92 21.60 o 2 14 0 1431.56 1479.27 29.99 o 3 14 0 170.80 181.75 22.83 o 4 14 0 139.75 91.42 22.91 o 5 14 0 57.00 63.35 17.70 o 6 14 0 1416.48 1424.90 40.04 o 7 14 0 77.22 76.13 28.53 o 1 15 0 1218.77 1215.90 27.28 o 2 15 0 4993.77 5285.90 73.64 o 3 15 0 1639.07 1701.14 33.82 o 4 15 0 155.68 164.13 28.37 o 5 15 0 13.69 20.32 21.87 o 6 15 0 605.59 532.16 30.86 o 7 15 0 360.61 340.37 30.74 o 0 16 0 105.77 109.55 29.46 o 1 16 0 129.92 126.01 23.29 o 2 16 0 328.24 337.44 22.91 o 3 16 0 3.32 -3.50 24.53 o 4 16 0 875.72 889.86 47.83 o 5 16 0 64.07 30.04 27.04 o 6 16 0 48.12 78.50 37.80 o 1 17 0 0.55 6.71 23.44 o 2 17 0 4649.00 4698.19 70.37 o 3 17 0 16.72 16.97 30.55 o 4 17 0 358.63 377.07 35.49 o 5 17 0 4.83 -23.96 28.90 o 0 18 0 4123.56 4266.26 132.70 o 1 18 0 41.91 27.00 29.46 o 2 18 0 204.02 224.32 34.10 o 3 18 0 0.31 20.06 30.55 o 4 18 0 750.78 637.29 54.00 o 1 19 0 64.09 60.89 40.32 o 2 19 0 356.33 338.81 37.63 o 3 19 0 21.44 19.42 37.05 o -9 0 1 508.77 521.53 24.69 o -7 0 1 4975.73 5172.06 89.49 o -5 0 1 8250.26 8216.36 149.67 o -3 0 1 40201.43 37122.52 657.31 o 3 0 1 1756.86 1908.66 35.49 o 5 0 1 211.35 191.33 21.60 o 7 0 1 74.37 33.95 27.77 o 9 0 1 33.37 32.40 23.14 o -10 1 1 54.89 76.52 23.92 o -9 1 1 35.05 31.20 14.70 o -8 1 1 371.97 364.59 14.70 o -7 1 1 312.87 368.77 16.26 o -6 1 1 350.64 341.28 14.66 o -5 1 1 8528.85 8527.45 100.09 o -4 1 1 114.65 131.23 6.55 o -3 1 1 2503.61 2361.33 27.81 o -2 1 1 86.47 112.00 4.36 o 1 1 1 1311.39 1359.36 25.09 o 2 1 1 18947.67 17671.84 214.73 o 3 1 1 386.21 334.70 14.66 o 4 1 1 1575.39 1613.94 25.46 o 5 1 1 574.10 570.94 15.27 o 6 1 1 11527.29 11652.71 144.32 o 7 1 1 901.06 920.64 19.99 o 8 1 1 71.99 82.82 23.14 o 9 1 1 6.34 13.45 15.16 o 10 1 1 253.82 263.39 22.99 o -10 2 1 39.47 32.72 15.79 o -9 2 1 210.97 209.13 21.60 o -8 2 1 164.54 161.39 15.13 o -7 2 1 4897.32 5008.96 69.68 o -6 2 1 392.02 398.22 13.61 o -5 2 1 4238.04 4118.17 50.65 o -4 2 1 2595.07 2311.26 27.21 o -3 2 1 12911.97 12041.05 143.82 o -2 2 1 13554.71 12870.59 148.93 o -1 2 1 4229.89 4379.31 115.07 o 1 2 1 4184.96 3761.25 69.83 o 2 2 1 41424.11 38449.43 482.74 o 3 2 1 817.39 801.19 12.96 o 4 2 1 11454.47 11363.71 133.09 o 5 2 1 4.92 2.74 9.11 o 6 2 1 42.18 82.17 11.42 o 7 2 1 145.50 109.38 16.20 o 8 2 1 366.01 400.63 17.39 o 9 2 1 0.27 -5.14 15.18 o 10 2 1 16.78 26.23 18.52 o -10 3 1 109.98 70.60 23.92 o -9 3 1 346.22 347.20 17.70 o -8 3 1 88.70 77.29 12.56 o -7 3 1 67.67 78.69 10.75 o -6 3 1 666.50 693.49 15.16 o -5 3 1 7657.88 7399.74 86.32 o -4 3 1 686.07 698.97 12.51 o -3 3 1 1956.27 1870.93 23.93 o -2 3 1 7257.22 6875.44 83.67 o -1 3 1 788.89 810.58 30.86 o 0 3 1 1754.80 1835.02 31.58 o 1 3 1 447.52 394.30 7.64 o 2 3 1 8486.32 7677.59 98.75 o 3 3 1 963.63 1016.84 22.37 o 4 3 1 27.82 68.43 18.52 o 5 3 1 360.96 330.97 13.09 o 6 3 1 2970.22 3077.60 40.19 o 7 3 1 289.63 265.11 16.88 o 8 3 1 229.08 243.86 27.77 o 9 3 1 108.47 99.67 19.64 o 10 3 1 26.93 44.68 25.02 o -10 4 1 141.99 133.05 20.16 o -9 4 1 42.62 47.36 17.98 o -8 4 1 18.12 -6.07 16.68 o -7 4 1 116.30 128.79 15.43 o -6 4 1 365.55 342.34 14.70 o -5 4 1 5216.33 5205.30 66.55 o -4 4 1 16.49 37.18 15.43 o -3 4 1 715.23 677.51 15.43 o -2 4 1 29126.25 27849.25 356.73 o -1 4 1 14646.15 14240.61 176.00 o 0 4 1 3917.25 3957.17 50.15 o 1 4 1 14803.83 13907.16 177.82 o 2 4 1 7771.31 7323.79 93.17 o 3 4 1 1945.29 1868.99 25.02 o 4 4 1 8720.00 8480.21 105.83 o 5 4 1 718.88 693.29 18.52 o 6 4 1 16.52 27.09 14.70 o 7 4 1 153.46 180.98 20.06 o 8 4 1 185.42 212.84 22.99 o 9 4 1 240.72 244.96 22.83 o 10 4 1 39.81 36.26 22.91 o -10 5 1 252.89 223.89 32.40 o -9 5 1 39.20 51.27 18.88 o -8 5 1 819.07 869.12 50.15 o -7 5 1 400.16 439.45 19.29 o -6 5 1 272.34 315.04 13.09 o -5 5 1 1696.40 1761.31 27.28 o -4 5 1 455.47 446.77 11.42 o -3 5 1 220.53 197.33 9.23 o -2 5 1 8865.10 8338.59 105.56 o -1 5 1 15867.47 15867.77 191.79 o 0 5 1 14267.35 14258.11 173.96 o 1 5 1 1135.20 1063.11 28.55 o 2 5 1 2262.43 2110.30 27.81 o 3 5 1 5189.03 4572.38 52.71 o 4 5 1 745.15 725.41 15.27 o 5 5 1 95.36 60.11 25.46 o 6 5 1 80.20 86.71 17.78 o 7 5 1 1073.52 1084.64 26.23 o 8 5 1 362.12 376.42 24.53 o 9 5 1 192.46 204.36 22.35 o 10 5 1 621.51 460.85 27.81 o -10 6 1 276.16 285.18 23.29 o -9 6 1 35.33 61.93 19.29 o -8 6 1 5.09 43.20 25.46 o -7 6 1 12.51 6.17 13.09 o -6 6 1 8331.22 8438.06 113.71 o -5 6 1 1065.31 1062.02 18.88 o -4 6 1 15349.75 15876.90 192.18 o -3 6 1 1477.58 1603.28 22.91 o -2 6 1 1150.68 909.01 15.79 o -1 6 1 18130.24 18193.58 218.74 o 0 6 1 11101.31 11213.62 144.02 o 1 6 1 1542.99 1564.33 28.55 o 2 6 1 179.93 224.23 12.51 o 3 6 1 53.43 157.44 14.18 o 4 6 1 452.84 522.02 13.99 o 5 6 1 1382.89 1453.96 26.71 o 6 6 1 58.68 50.47 16.88 o 7 6 1 83.01 59.40 17.46 o 8 6 1 31.54 33.99 17.98 o 9 6 1 366.37 361.66 24.53 o 10 6 1 73.56 84.28 28.77 o -10 7 1 17.99 23.47 25.62 o -9 7 1 932.89 860.76 27.21 o -8 7 1 1588.10 1597.31 29.99 o -7 7 1 49.50 65.47 19.29 o -6 7 1 1196.20 1310.38 24.53 o -5 7 1 3663.88 3725.47 46.76 o -4 7 1 4294.11 4197.88 50.15 o -3 7 1 3326.94 3234.89 40.37 o -2 7 1 514.82 631.11 14.18 o -1 7 1 14277.82 15031.56 182.63 o 0 7 1 6923.06 7054.66 87.28 o 1 7 1 953.89 991.06 21.60 o 2 7 1 13.47 3.86 13.09 o 3 7 1 19334.61 18334.92 229.10 o 4 7 1 307.95 305.90 12.34 o 5 7 1 2286.46 2238.53 34.86 o 6 7 1 190.00 181.31 30.86 o 7 7 1 151.84 174.98 17.98 o 8 7 1 16.50 -0.97 20.06 o 9 7 1 152.50 129.68 23.93 o -10 8 1 320.04 271.54 38.38 o -9 8 1 52.06 51.31 21.25 o -8 8 1 77.31 89.89 17.98 o -7 8 1 183.31 195.16 20.16 o -6 8 1 4222.17 4295.49 57.27 o -5 8 1 8.03 28.58 11.68 o -4 8 1 4907.65 4918.75 90.26 o -3 8 1 135.18 112.33 21.60 o -2 8 1 359.98 347.18 14.18 o -1 8 1 410.41 502.23 16.97 o 0 8 1 1905.36 1943.41 28.37 o 1 8 1 14819.94 15025.61 178.68 o 2 8 1 252.98 307.99 16.97 o 3 8 1 5229.60 5275.23 65.22 o 4 8 1 1946.59 1933.59 60.18 o 5 8 1 3669.46 3608.74 47.23 o 6 8 1 4.82 11.57 16.37 o 7 8 1 748.41 793.95 25.09 o 8 8 1 1.36 -7.71 22.91 o 9 8 1 329.74 247.91 23.93 o -9 9 1 1.11 2.80 39.35 o -8 9 1 2889.09 2883.32 46.88 o -7 9 1 158.69 144.90 16.88 o -6 9 1 788.16 781.19 18.88 o -5 9 1 1100.68 1072.12 22.19 o -4 9 1 8699.24 8736.47 113.41 o -3 9 1 5.10 25.69 12.51 o -2 9 1 4096.38 4173.36 52.91 o -1 9 1 1748.21 1827.18 28.37 o 0 9 1 729.58 803.33 19.64 o 1 9 1 67.36 101.93 14.18 o 2 9 1 38.06 41.79 12.51 o 3 9 1 4089.49 4106.21 54.00 o 4 9 1 158.63 175.89 14.18 o 5 9 1 877.50 914.04 18.52 o 6 9 1 717.78 707.34 22.91 o 7 9 1 36.19 42.36 27.77 o 8 9 1 15.87 13.49 23.44 o 9 9 1 13.19 37.88 26.71 o -9 10 1 46.61 14.45 23.34 o -8 10 1 26.65 47.44 21.25 o -7 10 1 318.91 318.96 23.29 o -6 10 1 136.96 179.24 17.05 o -5 10 1 3.30 9.32 14.70 o -4 10 1 107.59 118.89 15.27 o -3 10 1 66.55 93.93 14.70 o -2 10 1 1972.92 1989.91 44.75 o -1 10 1 519.98 489.00 18.55 o 0 10 1 1981.11 2093.19 31.08 o 1 10 1 21692.75 22007.92 270.93 o 2 10 1 1519.50 1531.41 27.28 o 3 10 1 3892.38 3891.60 51.82 o 4 10 1 118.21 94.15 19.64 o 5 10 1 4623.63 4610.18 60.37 o 6 10 1 17.35 38.95 19.99 o 7 10 1 831.39 928.44 27.28 o 8 10 1 19.92 11.32 24.10 o 9 10 1 108.63 90.41 25.62 o -9 11 1 0.76 6.59 30.03 o -8 11 1 1600.43 1585.37 57.09 o -7 11 1 38.45 15.35 27.00 o -6 11 1 154.45 156.58 14.46 o -5 11 1 34.49 55.24 15.41 o -4 11 1 7255.80 7491.80 97.09 o -3 11 1 2547.40 2485.93 37.10 o -2 11 1 1494.60 1501.67 27.28 o -1 11 1 202.81 242.26 16.37 o 0 11 1 3569.00 3724.78 49.10 o 1 11 1 3379.64 3426.99 45.82 o 2 11 1 3.67 -8.36 20.06 o 3 11 1 1952.08 1888.98 37.80 o 4 11 1 1622.06 1614.75 31.64 o 5 11 1 85.85 88.86 16.26 o 6 11 1 32.42 14.63 14.87 o 7 11 1 29.52 13.74 23.29 o 8 11 1 29.19 10.16 38.57 o -8 12 1 22.55 34.77 32.40 o -7 12 1 92.86 104.31 14.25 o -6 12 1 655.36 591.50 28.55 o -5 12 1 3.49 13.07 27.00 o -4 12 1 1876.69 2033.67 33.82 o -3 12 1 1711.37 1775.61 46.29 o -2 12 1 903.49 967.20 47.06 o 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