#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:34:15 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180790 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/21/2012149.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_2012149_Fobs loop_ _publ_author_name 'Yatsenko, Alexandr V.' 'Paseshnichenko, Ksenia A.' _publ_section_title ; Differently coloured polymorphs of 4-[(2-nitrophenyl)azo]phenol ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 961 _journal_page_last 964 _journal_volume 57 _journal_year 2001 _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 92.730 _cell_angle_gamma 90.000 _cell_length_a 3.8230 _cell_length_b 23.0140 _cell_length_c 25.4370 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.8412 _cod_data_source_file na1519Ibsup3.hkl _cod_data_source_block Ib #BEGIN Tags that were not found in dictionaries: _shelx_title ' phenol in P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 244.70 _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 0 330.41 385.09 30.68 o 4 0 0 26.31 55.09 42.56 o 1 1 0 11.68 10.59 18.67 o 2 1 0 13.87 40.75 24.59 o 3 1 0 15.90 48.61 36.51 o 4 1 0 0.13 -26.49 43.25 o 0 2 0 0.18 8.69 6.52 o 1 2 0 0.38 26.79 19.23 o 2 2 0 359.73 337.25 30.12 o 3 2 0 13.10 -36.04 36.04 o 4 2 0 2.63 8.86 41.91 o 1 3 0 0.02 3.54 19.83 o 2 3 0 75.10 67.32 27.74 o 3 3 0 138.01 72.16 41.31 o 4 3 0 31.12 8.90 42.13 o 0 4 0 4452.39 4210.44 36.90 o 1 4 0 1786.28 1793.56 37.59 o 2 4 0 1030.16 1084.31 42.91 o 3 4 0 39.38 93.29 35.13 o 4 4 0 99.54 38.20 44.64 o 1 5 0 854.59 856.47 31.07 o 2 5 0 2361.15 2311.09 57.77 o 3 5 0 10.13 20.52 35.09 o 4 5 0 55.06 38.59 44.07 o 0 6 0 1.08 -0.91 14.17 o 1 6 0 474.75 488.32 27.09 o 2 6 0 8.19 3.20 27.52 o 3 6 0 559.91 537.97 47.96 o 4 6 0 4.25 105.69 37.64 o 1 7 0 70.46 46.02 19.27 o 2 7 0 26.84 54.49 25.88 o 3 7 0 151.53 103.75 40.83 o 4 7 0 94.85 67.62 45.98 o 0 8 0 1099.76 1098.96 31.20 o 1 8 0 262.07 302.00 25.36 o 2 8 0 96.03 67.32 29.77 o 3 8 0 80.89 91.13 38.11 o 4 8 0 80.24 56.91 40.66 o 1 9 0 10.41 12.57 19.83 o 2 9 0 36.79 57.08 28.52 o 3 9 0 140.05 124.88 40.75 o 4 9 0 186.28 152.10 44.07 o 0 10 0 0.19 4.62 18.11 o 1 10 0 273.46 291.15 27.14 o 2 10 0 29.30 2.55 29.77 o 3 10 0 54.50 21.43 35.82 o 4 10 0 105.18 95.93 44.07 o 1 11 0 1119.68 1119.66 38.80 o 2 11 0 27.51 2.68 28.22 o 3 11 0 44.11 60.80 35.39 o 4 11 0 4.27 55.31 41.61 o 0 12 0 8184.21 8372.65 93.81 o 1 12 0 293.72 279.57 28.61 o 2 12 0 10.77 -9.85 30.03 o 3 12 0 15.43 19.06 35.73 o 4 12 0 2.87 -30.85 40.36 o 1 13 0 362.97 377.74 32.11 o 2 13 0 0.12 25.19 28.73 o 3 13 0 81.40 96.57 37.77 o 0 14 0 31.44 35.78 23.46 o 1 14 0 519.52 470.17 35.86 o 2 14 0 432.50 348.88 40.44 o 3 14 0 4.28 -2.03 34.22 o 1 15 0 233.98 266.43 34.31 o 2 15 0 153.01 168.78 34.57 o 3 15 0 12.39 38.11 29.81 o 0 16 0 234.19 220.59 30.38 o 1 16 0 10.90 50.77 27.44 o 2 16 0 22.88 18.97 30.72 o 3 16 0 1.38 68.19 31.50 o 1 17 0 406.35 377.79 37.03 o 2 17 0 12.90 36.30 30.90 o 3 17 0 55.97 18.28 38.89 o 0 18 0 17.15 45.11 28.30 o 1 18 0 44.60 -8.04 32.41 o 2 18 0 31.19 45.80 32.71 o 3 18 0 22.46 21.39 34.18 o 1 19 0 323.60 344.51 41.48 o 2 19 0 9.07 -6.01 30.12 o 3 19 0 15.32 9.90 34.05 o 0 20 0 24.46 -6.83 29.47 o 1 20 0 133.25 144.45 32.84 o 2 20 0 56.10 42.22 34.78 o 3 20 0 5.60 5.14 37.42 o 1 21 0 0.04 55.70 28.56 o 2 21 0 38.77 57.38 33.49 o 0 22 0 28.75 44.55 29.60 o 1 22 0 0.17 -36.34 36.34 o 2 22 0 8.35 30.16 34.61 o 1 23 0 1.11 2.16 33.40 o 2 23 0 7.28 0.00 36.25 o 0 24 0 0.72 17.41 30.81 o 1 24 0 21.07 40.92 33.88 o 2 24 0 4.39 10.20 34.65 o 1 25 0 24.29 16.81 32.80 o 0 26 0 5.92 29.25 30.42 o 1 26 0 28.77 58.16 34.40 o -3 0 1 79.52 175.65 40.53 o -1 0 1 250.96 229.14 20.18 o 1 0 1 921.79 901.15 27.96 o 3 0 1 690.26 636.66 49.30 o -4 1 1 2.20 -42.82 42.82 o -3 1 1 27.71 -13.65 37.42 o -2 1 1 0.03 -24.67 24.67 o -1 1 1 144.37 160.70 19.96 o 0 1 1 13.33 13.39 3.93 o 1 1 1 4724.48 4911.99 52.24 o 2 1 1 6.18 16.20 24.72 o 3 1 1 1.25 12.23 37.07 o 4 1 1 48.92 68.62 42.09 o -4 2 1 9.69 -30.94 41.14 o -3 2 1 21.47 28.86 36.08 o -2 2 1 4.04 26.79 23.42 o -1 2 1 13269.38 13360.56 85.38 o 0 2 1 1415.92 1387.66 11.67 o 1 2 1 59878.30 58601.02 797.18 o 2 2 1 962.09 933.94 40.40 o 3 2 1 57.12 39.71 36.51 o 4 2 1 0.43 53.32 36.90 o -4 3 1 48.82 75.62 42.09 o -3 3 1 42.53 47.53 37.03 o -2 3 1 2470.95 2556.87 58.33 o -1 3 1 16901.00 15970.32 97.01 o 0 3 1 4752.38 4444.37 23.68 o 1 3 1 8348.36 8356.19 69.53 o 2 3 1 975.51 942.15 39.84 o 3 3 1 44.27 109.45 35.99 o 4 3 1 0.09 -15.64 41.27 o -4 4 1 41.80 13.44 42.17 o -3 4 1 138.37 128.85 37.64 o -2 4 1 11397.69 11664.57 115.50 o -1 4 1 1985.94 1914.64 38.89 o 0 4 1 496.71 478.36 11.11 o 1 4 1 35.53 33.83 20.44 o 2 4 1 286.89 324.16 31.46 o 3 4 1 320.29 290.42 42.43 o 4 4 1 47.49 63.09 41.18 o -4 5 1 10.33 -34.01 40.96 o -3 5 1 4.87 -25.23 38.33 o -2 5 1 2507.30 2633.44 60.23 o -1 5 1 277.18 263.58 22.86 o 0 5 1 1211.93 1200.01 17.37 o 1 5 1 2478.34 2390.56 43.47 o 2 5 1 142.24 103.88 29.51 o 3 5 1 3.14 -6.35 36.51 o 4 5 1 246.90 252.74 48.44 o -4 6 1 18.89 -16.85 44.07 o -3 6 1 37.39 43.43 38.89 o -2 6 1 572.31 574.87 36.82 o -1 6 1 136.34 146.87 20.44 o 0 6 1 893.71 907.23 73.35 o 1 6 1 281.94 299.92 22.86 o 2 6 1 947.87 1032.46 44.55 o 3 6 1 20.37 40.44 36.34 o 4 6 1 2.62 25.36 37.81 o -4 7 1 14.31 -11.62 39.15 o -3 7 1 266.88 189.13 40.70 o -2 7 1 10.46 21.13 26.40 o -1 7 1 37.01 37.59 17.93 o 0 7 1 2775.70 2685.56 48.70 o 1 7 1 668.04 675.76 28.86 o 2 7 1 390.40 396.97 35.09 o 3 7 1 248.32 247.98 41.48 o 4 7 1 144.56 116.97 47.36 o -4 8 1 38.94 52.07 39.62 o -3 8 1 298.40 345.59 43.94 o -2 8 1 881.66 942.93 43.43 o -1 8 1 339.80 324.12 24.41 o 0 8 1 163.05 161.04 15.04 o 1 8 1 9.25 16.29 18.67 o 2 8 1 261.73 246.12 31.59 o 3 8 1 0.17 -5.10 36.30 o 4 8 1 241.59 240.20 48.70 o -4 9 1 20.54 4.84 41.91 o -3 9 1 33.69 8.64 35.69 o -2 9 1 1111.78 1088.42 49.52 o -1 9 1 803.52 846.14 32.62 o 0 9 1 320.00 301.91 18.73 o 1 9 1 472.05 442.82 26.96 o 2 9 1 618.94 638.00 40.88 o 3 9 1 93.57 59.20 35.61 o 4 9 1 7.00 70.22 41.44 o -4 10 1 105.51 81.06 44.81 o -3 10 1 41.01 87.41 37.38 o -2 10 1 9.79 62.31 27.91 o -1 10 1 3896.82 4165.67 66.33 o 0 10 1 145.21 133.89 14.14 o 1 10 1 146.18 158.24 23.38 o 2 10 1 47.75 37.07 30.16 o 3 10 1 2.83 34.05 32.62 o 4 10 1 0.41 12.31 44.33 o -4 11 1 72.75 100.42 41.57 o -3 11 1 88.35 57.08 40.88 o -2 11 1 0.00 -21.35 27.83 o -1 11 1 3.75 -22.77 22.77 o 0 11 1 292.08 322.38 40.34 o 1 11 1 106.34 110.83 23.33 o 2 11 1 34.29 69.74 26.23 o 3 11 1 1.86 -37.98 37.98 o 4 11 1 4.26 -41.96 41.96 o -4 12 1 0.00 41.09 37.59 o -3 12 1 25.94 -20.91 37.33 o -2 12 1 10.23 63.35 28.73 o -1 12 1 17.44 60.67 23.07 o 0 12 1 261.44 270.58 17.81 o 1 12 1 8.62 27.74 21.48 o 2 12 1 75.74 105.99 30.85 o 3 12 1 448.35 498.73 50.08 o 4 12 1 4.08 -28.39 43.38 o -3 13 1 5.86 43.30 33.66 o -2 13 1 257.70 276.76 36.64 o -1 13 1 0.63 -13.74 24.93 o 0 13 1 20.94 23.42 15.60 o 1 13 1 232.74 228.62 29.12 o 2 13 1 387.21 433.87 37.59 o 3 13 1 437.41 436.94 49.13 o -3 14 1 1.15 42.82 31.02 o -2 14 1 38.53 49.82 31.76 o -1 14 1 84.37 75.14 27.52 o 0 14 1 2141.04 2257.58 47.06 o 1 14 1 2157.80 2314.16 62.31 o 2 14 1 343.92 368.84 39.49 o 3 14 1 43.07 49.17 31.72 o -3 15 1 17.28 67.71 35.65 o -2 15 1 77.36 47.49 33.79 o -1 15 1 16.47 22.43 27.01 o 0 15 1 47.79 35.20 18.40 o 1 15 1 776.66 773.89 44.25 o 2 15 1 197.47 231.82 36.56 o 3 15 1 1.99 31.85 33.10 o -3 16 1 40.81 30.77 35.43 o -2 16 1 266.32 194.79 37.25 o -1 16 1 411.03 451.59 38.37 o 0 16 1 6.45 26.13 17.44 o 1 16 1 4.54 -2.81 29.12 o 2 16 1 20.50 51.90 31.41 o 3 16 1 1.32 52.93 35.00 o -3 17 1 9.96 15.99 34.09 o -2 17 1 44.06 -29.04 33.36 o -1 17 1 0.08 24.11 27.01 o 0 17 1 92.66 72.61 20.12 o 1 17 1 57.01 42.26 29.04 o 2 17 1 3.75 -7.26 34.61 o 3 17 1 44.05 -36.64 36.64 o -3 18 1 13.99 73.54 32.45 o -2 18 1 14.05 -32.49 32.49 o -1 18 1 30.52 14.43 31.54 o 0 18 1 169.23 201.84 22.33 o 1 18 1 1.38 4.84 28.26 o 2 18 1 28.63 59.33 30.42 o 3 18 1 9.16 19.06 36.56 o -3 19 1 4.29 78.99 33.27 o -2 19 1 9.63 -28.09 35.99 o -1 19 1 49.58 32.41 32.97 o 0 19 1 105.21 173.82 40.27 o 1 19 1 15.78 -1.73 30.98 o 2 19 1 4.22 26.14 28.39 o 3 19 1 5.36 -27.22 34.91 o -3 20 1 0.96 79.59 32.80 o -2 20 1 67.36 151.88 33.49 o -1 20 1 15.79 14.48 29.21 o 0 20 1 11.02 0.31 21.43 o 1 20 1 1.05 -31.07 31.07 o 2 20 1 11.42 -25.36 31.50 o 3 20 1 0.49 7.73 36.51 o -2 21 1 3.56 -35.86 35.86 o -1 21 1 6.34 -7.69 30.64 o 0 21 1 119.74 158.49 52.02 o 1 21 1 0.13 23.07 25.41 o 2 21 1 12.76 -4.41 32.36 o -2 22 1 20.55 30.12 29.04 o -1 22 1 187.88 181.14 37.59 o 0 22 1 278.66 298.68 26.44 o 1 22 1 2.74 -14.26 30.29 o 2 22 1 0.11 -16.25 31.07 o -2 23 1 19.53 80.33 34.01 o -1 23 1 0.00 10.76 31.98 o 0 23 1 5.34 9.21 21.09 o 1 23 1 7.98 19.40 30.07 o 2 23 1 1.37 41.48 29.17 o -2 24 1 39.63 43.43 34.74 o -1 24 1 0.64 31.85 33.10 o 0 24 1 4.95 10.62 22.13 o 1 24 1 17.25 2.29 30.64 o 2 24 1 0.46 2.55 35.56 o -1 25 1 17.36 -33.53 33.53 o 0 25 1 1.04 -22.15 22.68 o 1 25 1 0.41 50.43 28.52 o -1 26 1 1.17 22.77 31.89 o 0 26 1 2.66 -8.16 22.73 o 1 26 1 0.08 -10.11 33.01 o 0 27 1 17.78 14.37 32.17 o -4 0 2 0.58 -4.41 42.35 o -2 0 2 16.84 11.36 25.75 o 0 0 2 711.66 714.48 12.01 o 2 0 2 4731.06 4869.82 76.91 o 4 0 2 0.27 -37.81 44.29 o -4 1 2 1.88 -2.20 40.70 o -3 1 2 0.32 -19.75 35.86 o -2 1 2 1.41 -0.95 22.81 o -1 1 2 4951.22 5129.21 52.72 o 0 1 2 1094.17 1067.45 26.08 o 1 1 2 27476.60 27040.36 117.40 o 2 1 2 2044.41 1938.92 53.58 o 3 1 2 125.65 166.06 39.15 o 4 1 2 17.47 11.15 39.62 o -4 2 2 0.01 95.11 37.20 o -3 2 2 15.46 -6.09 35.43 o -2 2 2 302.65 313.75 30.94 o -1 2 2 10567.02 10745.79 75.75 o 0 2 2 125.39 121.56 6.40 o 1 2 2 301.15 358.13 23.77 o 2 2 2 178.64 203.26 27.14 o 3 2 2 52.47 90.78 38.76 o 4 2 2 14.29 -40.23 42.04 o -4 3 2 30.20 155.77 40.32 o -3 3 2 34.04 55.27 34.65 o -2 3 2 2084.42 1991.55 53.75 o -1 3 2 15076.09 14818.00 90.91 o 0 3 2 3098.83 2876.31 20.47 o 1 3 2 6770.19 6485.88 63.04 o 2 3 2 1.07 0.99 25.45 o 3 3 2 59.90 27.96 38.41 o 4 3 2 40.80 85.38 40.19 o -4 4 2 18.59 40.40 40.75 o -3 4 2 3.58 37.33 32.97 o -2 4 2 352.54 337.51 33.19 o -1 4 2 3577.25 3592.49 49.82 o 0 4 2 1145.53 1096.25 15.22 o 1 4 2 17829.89 17079.48 102.32 o 2 4 2 352.10 363.74 31.50 o 3 4 2 393.23 382.15 47.10 o 4 4 2 0.48 18.11 42.00 o -4 5 2 24.54 36.25 40.66 o -3 5 2 240.47 270.24 41.96 o -2 5 2 2428.86 2410.48 59.85 o -1 5 2 318.99 324.85 23.46 o 0 5 2 566.50 542.65 13.54 o 1 5 2 127.04 123.88 21.82 o 2 5 2 712.05 739.50 38.02 o 3 5 2 763.01 710.98 52.24 o 4 5 2 78.96 57.21 39.32 o -4 6 2 7.77 -9.20 39.11 o -3 6 2 1705.24 1561.05 67.97 o -2 6 2 93.03 60.41 29.99 o -1 6 2 1455.39 1455.83 36.73 o 0 6 2 1.22 -1.46 10.91 o 1 6 2 21.22 28.73 18.45 o 2 6 2 28.21 51.07 26.49 o 3 6 2 390.40 353.37 45.50 o 4 6 2 10.52 30.12 40.62 o -4 7 2 32.71 48.91 38.50 o -3 7 2 315.23 298.11 41.35 o -2 7 2 19.75 -18.97 29.73 o -1 7 2 300.46 320.75 22.56 o 0 7 2 346.18 328.93 22.49 o 1 7 2 1523.38 1486.47 37.51 o 2 7 2 78.04 73.41 27.35 o 3 7 2 149.51 99.86 40.14 o 4 7 2 22.95 39.97 41.87 o -4 8 2 53.11 78.17 39.15 o -3 8 2 73.01 101.28 35.82 o -2 8 2 29.08 -5.83 29.38 o -1 8 2 138.69 127.86 22.64 o 0 8 2 1167.44 1141.90 22.50 o 1 8 2 164.17 131.57 21.73 o 2 8 2 652.47 697.11 38.98 o 3 8 2 130.90 136.41 39.28 o 4 8 2 7.39 -26.27 44.64 o -4 9 2 8.32 -31.37 37.29 o -3 9 2 11.08 10.41 36.04 o -2 9 2 225.55 230.18 32.32 o -1 9 2 573.31 597.08 29.73 o 0 9 2 82.30 90.59 15.12 o 1 9 2 124.08 135.94 24.11 o 2 9 2 22.97 62.78 27.40 o 3 9 2 12.00 -37.64 37.64 o 4 9 2 20.32 31.63 43.04 o -4 10 2 0.22 61.44 38.15 o -3 10 2 135.93 83.96 41.22 o -2 10 2 289.30 365.00 33.62 o -1 10 2 2979.49 3259.73 60.36 o 0 10 2 6.86 24.04 20.81 o 1 10 2 29.44 36.08 19.57 o 2 10 2 3.10 -7.73 28.95 o 3 10 2 74.85 100.98 35.43 o 4 10 2 13.35 -41.91 41.91 o -4 11 2 0.24 -40.19 44.51 o -3 11 2 1.90 25.80 30.72 o -2 11 2 0.10 -30.20 30.20 o -1 11 2 3252.84 3440.39 64.56 o 0 11 2 2392.83 2447.91 36.20 o 1 11 2 801.87 800.86 35.17 o 2 11 2 101.27 150.07 30.98 o 3 11 2 131.25 117.19 38.24 o 4 11 2 63.28 88.67 41.52 o -4 12 2 0.76 17.98 39.41 o -3 12 2 0.92 -34.22 34.22 o -2 12 2 3.33 15.51 29.90 o -1 12 2 144.44 177.72 23.55 o 0 12 2 787.72 810.06 35.99 o 1 12 2 158.33 184.25 26.96 o 2 12 2 737.97 771.60 45.37 o 3 12 2 269.24 242.11 44.42 o 4 12 2 2.73 -5.19 37.90 o -3 13 2 10.96 -35.39 35.39 o -2 13 2 10.83 14.82 28.30 o -1 13 2 162.48 147.43 27.27 o 0 13 2 1569.95 1622.01 33.75 o 1 13 2 205.55 236.32 29.21 o 2 13 2 2.78 14.95 29.25 o 3 13 2 27.71 49.69 35.52 o -3 14 2 6.16 34.74 32.75 o -2 14 2 0.92 -29.64 30.55 o -1 14 2 464.47 467.88 37.85 o 0 14 2 127.03 166.25 18.78 o 1 14 2 0.03 38.59 25.36 o 2 14 2 28.42 53.45 33.27 o 3 14 2 0.03 -4.10 34.44 o -3 15 2 6.51 25.41 34.05 o -2 15 2 18.81 42.69 29.64 o -1 15 2 36.02 62.31 26.92 o 0 15 2 5.46 29.80 16.55 o 1 15 2 483.53 451.46 38.54 o 2 15 2 55.10 18.19 32.62 o 3 15 2 8.33 8.56 35.35 o -3 16 2 4.22 6.61 32.11 o -2 16 2 37.37 12.10 32.84 o -1 16 2 26.11 29.77 27.44 o 0 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