#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/54/2205484.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_2205484_Fobs loop_ _publ_author_name 'Butcher, Ray J.' 'Basu Baul, Tushar S.' 'Singh, Keisham Surjit' 'Smith, Frank E.' _publ_section_title ; A quasi-planar polyaromatic compound containing an azo and a Schiff base linkage ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1007 _journal_page_last o1009 _journal_volume 61 _journal_year 2005 _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 91.695 _cell_angle_gamma 90.000 _cell_length_a 13.2451 _cell_length_b 21.6679 _cell_length_c 12.6637 _exptl_crystal_F_000 1608.00 _reflns_d_resolution_high 0.8254 _[local]_cod_data_source_file gh6012Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TSBB78 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 799.65 _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 0 967.41 972.68 35.83 o 4 0 0 639441.94 700162.31 1196.61 o 6 0 0 571.42 557.81 47.25 o 8 0 0 47523.45 52367.44 453.19 o 10 0 0 1019.36 1065.23 80.24 o 12 0 0 4324.37 4774.27 186.80 o 14 0 0 94.95 46.00 28.72 o 16 0 0 510.95 654.93 54.40 o 1 1 0 473.19 354.68 16.39 o 3 1 0 1618.53 2218.64 63.96 o 5 1 0 1615.89 1945.22 74.19 o 7 1 0 1877.08 2206.23 93.57 o 9 1 0 512.95 595.08 63.08 o 11 1 0 399.40 526.81 69.70 o 13 1 0 21.54 -11.59 11.59 o 15 1 0 20.90 -1.63 13.96 o 0 2 0 1413.93 1903.34 31.52 o 2 2 0 1949.48 1725.19 49.44 o 6 2 0 4784.63 5298.67 127.28 o 10 2 0 264.37 257.62 53.70 o 12 2 0 86.19 277.79 52.35 o 14 2 0 12.05 34.90 14.62 o 1 3 0 3556.36 3255.22 59.42 o 3 3 0 39495.83 39815.21 274.19 o 5 3 0 845.18 741.26 50.22 o 7 3 0 2602.82 3233.75 112.02 o 9 3 0 333.31 381.16 52.07 o 11 3 0 240.69 345.33 60.38 o 13 3 0 0.37 23.48 18.56 o 15 3 0 25.89 -14.73 16.64 o 2 4 0 3.26 2.01 20.20 o 4 4 0 4711.74 5200.22 113.85 o 6 4 0 207.68 398.53 44.50 o 8 4 0 0.35 -15.20 15.20 o 10 4 0 144.90 61.86 32.09 o 12 4 0 18.02 24.79 20.22 o 14 4 0 11.52 48.49 24.51 o 1 5 0 18635.74 16419.62 160.42 o 3 5 0 2089.08 2197.62 72.73 o 5 5 0 1552.11 1583.23 72.53 o 7 5 0 59.69 59.92 24.74 o 9 5 0 369.51 375.46 56.03 o 11 5 0 3.29 28.09 25.23 o 13 5 0 4.26 23.91 13.59 o 15 5 0 0.09 30.62 16.64 o 0 6 0 2017.13 2697.40 69.47 o 2 6 0 404.54 332.08 34.16 o 4 6 0 1278.17 1154.14 63.19 o 6 6 0 2508.56 2711.61 101.95 o 8 6 0 1639.61 1629.87 93.19 o 10 6 0 199.18 210.40 48.89 o 12 6 0 126.34 131.98 50.31 o 14 6 0 18.38 -4.69 18.07 o 1 7 0 11107.23 9687.37 145.02 o 3 7 0 274.06 260.58 34.55 o 5 7 0 5426.24 5023.01 135.49 o 7 7 0 989.74 1099.95 75.40 o 9 7 0 210.07 227.31 46.81 o 11 7 0 185.71 171.74 50.80 o 13 7 0 3.51 45.72 18.22 o 15 7 0 17.41 54.44 20.30 o 2 8 0 1109.31 1123.25 59.98 o 4 8 0 1863.75 1805.42 84.09 o 6 8 0 128.67 103.33 35.42 o 8 8 0 506.58 427.67 60.02 o 10 8 0 94.15 99.91 39.83 o 12 8 0 11.12 -7.23 16.46 o 14 8 0 5.07 1.59 20.72 o 1 9 0 3520.67 3506.34 101.04 o 3 9 0 701.04 698.09 57.72 o 5 9 0 3599.83 3817.14 129.82 o 7 9 0 4.28 -0.68 16.60 o 9 9 0 282.93 196.12 58.79 o 11 9 0 2.04 57.46 26.22 o 13 9 0 31.35 94.67 34.84 o 15 9 0 0.76 16.52 19.86 o 0 10 0 1.86 10.74 11.36 o 2 10 0 96.11 17.44 19.94 o 4 10 0 751.80 716.04 64.60 o 6 10 0 7.20 21.57 21.72 o 8 10 0 103.90 275.34 56.16 o 10 10 0 9.43 30.15 23.22 o 12 10 0 0.57 28.59 19.03 o 14 10 0 0.41 -15.19 17.01 o 1 11 0 21.43 13.35 11.48 o 3 11 0 2.22 27.37 15.48 o 5 11 0 46.90 40.52 35.15 o 7 11 0 858.93 949.58 87.97 o 9 11 0 16.86 -10.73 20.06 o 11 11 0 50.54 59.01 27.12 o 13 11 0 1.49 15.57 19.26 o 2 12 0 9.71 29.33 14.26 o 4 12 0 619.82 615.57 65.58 o 6 12 0 7.97 29.86 24.92 o 8 12 0 17.03 59.96 29.89 o 10 12 0 80.03 93.11 43.54 o 12 12 0 26.77 78.35 24.27 o 14 12 0 27.27 57.84 30.29 o 1 13 0 2293.65 2225.28 102.65 o 3 13 0 64.48 68.55 30.79 o 5 13 0 3.98 50.82 29.07 o 7 13 0 212.36 61.71 45.98 o 9 13 0 191.40 135.25 54.22 o 11 13 0 220.80 345.73 66.18 o 13 13 0 48.05 23.73 28.31 o 0 14 0 312.74 422.61 53.57 o 2 14 0 0.45 14.56 18.71 o 4 14 0 352.09 240.02 60.46 o 6 14 0 1.11 120.15 36.70 o 8 14 0 28.97 11.54 22.62 o 10 14 0 57.02 41.23 29.74 o 12 14 0 49.04 60.20 30.73 o 1 15 0 1082.52 1189.15 87.83 o 3 15 0 559.99 571.51 69.98 o 5 15 0 2430.90 2674.79 140.57 o 7 15 0 993.23 1189.74 102.27 o 9 15 0 552.15 475.64 74.94 o 11 15 0 445.90 561.20 67.83 o 13 15 0 64.62 3.35 24.39 o 0 16 0 363.62 429.57 56.42 o 2 16 0 730.49 832.54 80.30 o 4 16 0 57.95 88.99 37.90 o 6 16 0 438.58 577.66 79.52 o 8 16 0 100.46 99.76 55.19 o 10 16 0 16.15 10.82 25.47 o 12 16 0 7.17 0.36 15.31 o 1 17 0 262.77 319.25 57.94 o 3 17 0 197.31 167.64 60.44 o 5 17 0 58.55 66.72 21.73 o 7 17 0 70.71 17.11 31.96 o 9 17 0 108.97 25.66 33.10 o 11 17 0 18.31 -1.73 16.67 o 0 18 0 289.73 388.51 61.75 o 2 18 0 208.15 172.14 54.56 o 4 18 0 136.58 111.79 45.21 o 6 18 0 161.15 147.21 58.23 o 8 18 0 60.39 79.95 33.72 o 10 18 0 17.14 8.10 20.22 o 1 19 0 207.57 173.75 50.54 o 3 19 0 156.61 191.69 54.19 o 5 19 0 1.81 -11.57 18.33 o 7 19 0 0.15 3.02 25.31 o 9 19 0 6.31 -16.22 16.22 o 11 19 0 56.79 17.32 25.16 o 0 20 0 7.94 -14.02 24.36 o 2 20 0 85.72 25.49 23.13 o 4 20 0 4.48 -10.19 14.15 o 6 20 0 85.08 98.91 43.60 o 8 20 0 1.51 -8.62 17.09 o 10 20 0 1.52 1.79 13.96 o 1 21 0 36.55 26.85 18.62 o 3 21 0 4.16 22.13 14.19 o 5 21 0 12.04 -9.90 21.40 o 7 21 0 18.83 51.71 18.85 o 9 21 0 8.54 17.62 15.33 o 0 22 0 4.89 -9.40 9.40 o 2 22 0 0.55 -9.66 11.66 o 4 22 0 0.52 -12.01 12.01 o 6 22 0 1.90 19.52 18.06 o 8 22 0 0.95 4.90 11.09 o 1 23 0 7.94 13.03 9.20 o 3 23 0 3.38 20.84 19.67 o 5 23 0 0.47 -4.46 8.59 o 7 23 0 6.36 8.53 13.07 o 0 24 0 1.67 20.73 12.02 o 2 24 0 1.42 13.29 9.94 o 4 24 0 0.10 -11.30 15.11 o 6 24 0 8.05 1.49 11.15 o 1 25 0 0.38 -10.04 15.85 o 3 25 0 5.49 7.81 9.32 o 0 26 0 47.52 111.91 23.08 o 2 26 0 2.47 6.29 7.56 o -15 1 1 0.24 1.22 8.90 o -13 1 1 31.27 22.12 11.53 o -11 1 1 151.05 123.44 43.24 o -9 1 1 666.62 707.70 63.44 o -7 1 1 4071.24 4571.66 124.77 o -5 1 1 2856.92 2901.95 84.92 o -3 1 1 146.62 87.87 26.19 o -1 1 1 67.67 132.90 16.21 o 1 1 1 4376.68 4047.99 55.52 o 3 1 1 48868.21 52971.14 272.59 o 5 1 1 3811.11 4714.33 103.79 o 7 1 1 4178.52 5022.01 132.00 o 9 1 1 57.08 86.78 29.92 o 11 1 1 76.07 36.79 37.43 o 13 1 1 56.52 -3.63 24.02 o 15 1 1 0.12 -13.89 13.89 o -14 2 1 0.77 11.66 16.59 o -12 2 1 1916.91 2093.84 115.54 o -10 2 1 180.99 228.46 50.88 o -6 2 1 159.33 89.73 34.88 o -4 2 1 99851.45 106965.43 470.13 o -2 2 1 3527.69 3397.85 67.02 o 0 2 1 35706.55 33387.32 969.67 o 2 2 1 10216.75 9904.29 114.02 o 4 2 1 14093.97 15181.17 178.72 o 6 2 1 253.64 228.25 42.35 o 8 2 1 6317.16 8104.08 184.60 o 10 2 1 11.31 -17.17 17.17 o 12 2 1 1464.44 1793.60 107.25 o 14 2 1 0.54 1.61 10.11 o -15 3 1 64.12 17.48 18.43 o -13 3 1 6.01 -0.75 12.73 o -11 3 1 987.64 1137.49 92.93 o -9 3 1 142.41 47.24 30.47 o -7 3 1 16971.94 18718.23 266.21 o -5 3 1 1208.77 1370.33 64.96 o -3 3 1 87018.51 84776.76 388.08 o -1 3 1 31448.62 28769.05 176.69 o 1 3 1 16000.73 15481.35 136.13 o 3 3 1 42331.04 43066.54 284.71 o 5 3 1 8.77 -7.25 16.12 o 7 3 1 7324.22 8613.22 186.25 o 9 3 1 3.10 8.64 20.84 o 11 3 1 494.01 528.48 67.99 o 13 3 1 0.25 -11.62 11.62 o 15 3 1 61.64 36.33 22.73 o -14 4 1 38.79 71.53 28.18 o -12 4 1 138.60 96.76 44.43 o -10 4 1 3.65 -18.73 18.73 o -8 4 1 357.26 245.50 58.96 o -6 4 1 7671.54 7755.23 160.54 o -4 4 1 3710.11 3908.43 98.17 o -2 4 1 26413.26 23486.36 195.64 o 0 4 1 4221.49 3856.18 49.16 o 2 4 1 13807.58 13532.83 153.40 o 4 4 1 16194.61 15369.75 195.81 o 6 4 1 8.56 67.95 31.88 o 8 4 1 1479.40 1460.57 87.89 o 10 4 1 10.41 -22.02 22.02 o 12 4 1 147.27 110.63 42.93 o 14 4 1 2.07 11.28 9.72 o -15 5 1 50.11 40.01 23.15 o -13 5 1 116.57 172.19 51.82 o -11 5 1 326.71 286.82 68.39 o -9 5 1 216.26 344.52 55.83 o -7 5 1 1451.15 1457.11 81.91 o -5 5 1 206.86 244.17 36.62 o -3 5 1 964.70 903.37 51.41 o -1 5 1 5136.50 4898.57 90.70 o 1 5 1 3367.36 2963.01 74.57 o 3 5 1 85.86 28.31 20.54 o 5 5 1 1051.01 1058.81 63.04 o 7 5 1 1.61 -19.54 19.54 o 9 5 1 224.61 211.77 55.22 o 11 5 1 4.32 36.65 22.19 o 13 5 1 14.51 16.68 22.61 o 15 5 1 5.14 8.72 21.99 o -14 6 1 16.88 17.65 17.06 o -12 6 1 6.90 25.91 17.82 o -10 6 1 180.70 255.27 52.57 o -8 6 1 32.71 28.69 22.47 o -6 6 1 737.12 690.71 57.58 o -4 6 1 253.38 258.82 36.24 o -2 6 1 5399.30 5089.41 106.56 o 0 6 1 100.00 50.88 16.66 o 2 6 1 6343.76 6312.33 120.50 o 4 6 1 12.37 -8.17 13.68 o 6 6 1 662.45 711.94 58.83 o 8 6 1 139.09 133.79 45.54 o 10 6 1 0.03 37.18 23.54 o 12 6 1 15.95 30.21 16.09 o 14 6 1 0.15 2.61 14.79 o -15 7 1 1.07 25.11 19.67 o -13 7 1 1.37 21.20 15.36 o -11 7 1 32.15 85.45 32.91 o -9 7 1 25.84 -7.42 17.86 o -7 7 1 59.42 21.30 21.76 o -5 7 1 287.25 244.81 41.24 o -3 7 1 674.44 583.30 49.21 o -1 7 1 135.94 116.55 25.68 o 1 7 1 4516.16 4776.69 106.14 o 3 7 1 22.41 -2.12 17.82 o 5 7 1 1091.71 1067.45 68.45 o 7 7 1 31.77 41.85 26.90 o 9 7 1 184.01 108.16 46.66 o 11 7 1 21.63 53.35 26.37 o 13 7 1 10.91 68.10 23.32 o 15 7 1 1.20 -17.31 17.31 o -14 8 1 78.54 70.48 36.30 o -12 8 1 0.41 1.50 12.21 o -10 8 1 298.24 374.12 63.42 o -8 8 1 3.83 -20.58 20.58 o -6 8 1 17.07 1.13 16.63 o -4 8 1 57.37 60.27 22.74 o -2 8 1 11.94 55.61 20.55 o 0 8 1 2788.43 2464.60 55.15 o 2 8 1 875.99 774.43 54.24 o 4 8 1 3764.92 3497.47 114.23 o 6 8 1 553.83 594.90 58.18 o 8 8 1 134.32 108.64 36.80 o 10 8 1 104.63 72.08 33.27 o 12 8 1 0.11 12.12 20.46 o 14 8 1 13.76 15.18 22.37 o -15 9 1 1.51 5.93 15.16 o -13 9 1 4.15 -4.00 16.78 o -11 9 1 15.39 22.28 20.05 o -9 9 1 223.95 53.66 43.04 o -7 9 1 175.79 278.92 52.01 o -5 9 1 4742.67 4409.58 141.85 o -3 9 1 13.10 45.37 20.65 o -1 9 1 7573.50 7378.27 145.01 o 1 9 1 1171.26 1179.06 62.79 o 3 9 1 6769.92 6759.97 157.08 o 5 9 1 1670.42 1919.65 95.74 o 7 9 1 375.38 369.46 53.21 o 9 9 1 2.20 14.72 15.83 o 11 9 1 56.10 81.55 26.81 o 13 9 1 0.16 -14.67 14.67 o 15 9 1 15.11 13.89 17.68 o -14 10 1 30.77 10.05 25.65 o -12 10 1 95.55 53.61 36.12 o -10 10 1 0.86 24.39 27.24 o -8 10 1 1398.26 1555.83 104.37 o -6 10 1 477.44 413.94 61.27 o -4 10 1 7229.11 7055.21 175.22 o -2 10 1 6755.64 6908.13 158.42 o 0 10 1 411.55 446.09 32.39 o 2 10 1 1626.64 1684.34 82.99 o 4 10 1 60.76 34.49 18.91 o 6 10 1 140.36 132.57 43.41 o 8 10 1 4.30 17.26 21.80 o 10 10 1 0.59 20.18 19.16 o 12 10 1 15.80 -4.15 17.33 o 14 10 1 1.33 15.98 19.76 o -13 11 1 56.20 40.67 28.70 o -11 11 1 3.99 -2.50 19.45 o -9 11 1 142.05 97.50 48.27 o -7 11 1 6.82 5.08 28.12 o -5 11 1 654.31 745.42 69.46 o -3 11 1 928.25 1057.11 73.59 o -1 11 1 4101.56 3894.29 119.99 o 1 11 1 3898.76 3571.11 118.06 o 3 11 1 1970.80 2078.18 99.84 o 5 11 1 992.41 871.72 71.36 o 7 11 1 408.75 462.91 66.50 o 9 11 1 53.00 34.35 30.21 o 11 11 1 54.71 54.39 21.44 o 13 11 1 0.01 7.51 15.09 o -14 12 1 154.45 220.29 44.14 o -12 12 1 86.26 59.21 29.08 o -10 12 1 507.06 480.17 72.95 o -8 12 1 803.76 904.29 92.69 o -6 12 1 1416.58 1525.06 101.34 o -4 12 1 189.88 75.49 32.95 o -2 12 1 2801.39 3090.43 119.90 o 0 12 1 301.72 257.71 29.37 o 2 12 1 5464.44 6254.54 169.46 o 4 12 1 1.60 26.52 13.31 o 6 12 1 463.50 497.98 65.89 o 8 12 1 21.92 30.91 23.93 o 10 12 1 106.19 85.70 38.02 o 12 12 1 3.16 -22.61 22.61 o 14 12 1 6.53 1.58 15.55 o -13 13 1 167.22 212.42 51.03 o -11 13 1 88.95 91.09 40.36 o -9 13 1 751.45 795.89 80.72 o -7 13 1 25.15 59.75 27.45 o -5 13 1 923.76 1066.86 87.17 o -3 13 1 595.58 589.71 65.52 o -1 13 1 63.45 66.75 25.50 o 1 13 1 2449.16 2589.95 113.83 o 3 13 1 426.48 493.03 60.37 o 5 13 1 770.17 929.10 83.40 o 7 13 1 50.39 97.84 43.61 o 9 13 1 12.39 11.21 21.60 o 11 13 1 2.70 23.67 22.90 o 13 13 1 8.25 4.10 16.54 o -12 14 1 0.46 19.05 16.10 o -10 14 1 312.87 460.03 64.53 o -8 14 1 267.45 164.82 56.83 o -6 14 1 1154.40 1055.22 100.50 o -4 14 1 461.52 444.83 64.07 o -2 14 1 1262.22 1301.00 91.78 o 0 14 1 457.91 435.78 39.01 o 2 14 1 2982.08 3133.76 132.73 o 4 14 1 1980.76 2028.15 116.18 o 6 14 1 1681.00 1692.78 115.52 o 8 14 1 13.40 9.85 17.59 o 10 14 1 368.53 400.35 61.87 o 12 14 1 18.84 -9.88 12.80 o -13 15 1 5.00 4.52 12.56 o -11 15 1 237.45 262.94 54.23 o -9 15 1 0.52 -22.63 22.63 o -7 15 1 557.12 572.82 74.06 o -5 15 1 63.65 73.24 29.06 o -3 15 1 141.40 93.55 40.69 o -1 15 1 264.08 145.97 48.14 o 1 15 1 1225.16 1296.43 90.64 o 3 15 1 165.33 305.96 58.25 o 5 15 1 259.90 216.29 61.01 o 7 15 1 138.38 27.66 27.60 o 9 15 1 9.33 -12.07 24.04 o 11 15 1 6.62 2.36 27.55 o 13 15 1 1.89 22.60 17.78 o -12 16 1 40.19 27.07 16.18 o -10 16 1 324.65 397.22 63.84 o -8 16 1 206.53 78.76 42.41 o -6 16 1 980.81 1048.53 98.02 o -4 16 1 1022.70 969.05 95.00 o -2 16 1 1349.68 1414.72 104.06 o 0 16 1 1814.46 1924.41 77.21 o 2 16 1 2652.67 2815.05 138.49 o 4 16 1 1187.20 1377.12 106.33 o 6 16 1 2085.41 2496.70 141.08 o 8 16 1 270.91 335.76 61.92 o 10 16 1 284.90 388.22 62.61 o 12 16 1 23.62 10.76 16.48 o -11 17 1 71.75 29.20 27.71 o -9 17 1 275.04 420.89 65.30 o -7 17 1 508.17 694.90 87.31 o -5 17 1 71.72 84.84 40.67 o -3 17 1 2004.93 2240.63 133.19 o -1 17 1 257.86 82.78 44.87 o 1 17 1 3013.87 2956.37 144.04 o 3 17 1 1400.49 1436.25 111.49 o 5 17 1 112.97 78.34 36.79 o 7 17 1 1490.76 1709.45 122.91 o 9 17 1 0.09 -13.27 13.27 o 11 17 1 279.69 253.86 47.85 o -10 18 1 35.77 23.62 21.55 o -8 18 1 197.82 70.59 40.90 o -6 18 1 239.36 338.31 66.55 o -4 18 1 634.62 812.08 90.23 o -2 18 1 1368.95 1745.12 120.14 o 0 18 1 228.64 249.40 39.61 o 2 18 1 480.51 579.33 81.03 o 4 18 1 130.35 101.77 47.83 o 6 18 1 34.88 5.14 25.21 o 8 18 1 15.38 21.36 21.83 o 10 18 1 13.20 45.10 21.44 o -11 19 1 5.50 16.10 17.14 o -9 19 1 15.13 17.64 16.77 o -7 19 1 57.19 59.12 25.68 o -5 19 1 42.87 81.19 25.69 o -3 19 1 36.52 18.51 33.03 o -1 19 1 0.27 -13.64 13.64 o 1 19 1 45.29 32.02 27.46 o 3 19 1 24.11 48.21 21.03 o 5 19 1 132.74 66.07 37.38 o 7 19 1 69.21 66.48 34.44 o 9 19 1 32.53 43.73 21.70 o -10 20 1 8.35 0.53 15.22 o -8 20 1 4.74 -7.49 8.31 o -6 20 1 57.09 84.29 33.22 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