#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:47:32 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181291 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/69/2236901.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_2236901_Fobs loop_ _publ_author_name 'Sreenivasa, S.' 'Devarajegowda, H. C.' 'Srinivasa, H. T.' 'Kumar, Vijith' 'Palakshamurthy, B. S.' _publ_section_title ; 4-Nitrophenyl 4-hydroxy-3-methylbenzoate ; _journal_coeditor_code HB6999 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3490 _journal_volume 68 _journal_year 2012 _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 105.819 _cell_angle_gamma 90.000 _cell_length_a 42.3133 _cell_length_b 8.0047 _cell_length_c 16.1078 _exptl_crystal_F_000 2272.00 _reflns_d_resolution_high 0.8379 _cod_data_source_file hb6999Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' scan_0m_C2_c in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 591.35 _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 4 0 0 17027.00 16674.04 461.42 o 6 0 0 1.16 24.81 6.90 o 8 0 0 32190.25 31539.59 727.98 o 10 0 0 669.57 593.00 20.44 o 14 0 0 38.67 27.75 10.89 o 16 0 0 3264.77 2908.89 75.09 o 18 0 0 4.40 16.02 9.94 o 20 0 0 3597.91 4344.26 201.23 o 22 0 0 729.88 664.64 35.93 o 24 0 0 11705.11 12274.07 350.10 o 26 0 0 208.52 172.40 35.94 o 28 0 0 1619.95 1687.75 70.04 o 30 0 0 353.04 376.22 28.89 o 32 0 0 88.04 117.53 41.93 o 34 0 0 107.61 114.83 42.57 o 36 0 0 491.80 449.15 33.77 o 38 0 0 15.03 30.21 18.99 o 40 0 0 1161.08 995.59 54.77 o 42 0 0 0.71 -15.49 35.63 o 44 0 0 749.15 677.08 69.62 o 46 0 0 11.50 -6.64 38.60 o 48 0 0 1098.11 990.48 114.52 o 1 1 0 5321.15 5232.93 87.51 o 3 1 0 21927.93 20285.95 318.25 o 5 1 0 3241.26 2795.98 45.55 o 7 1 0 0.08 6.80 3.03 o 9 1 0 32721.56 32365.93 480.63 o 11 1 0 5.69 6.93 5.55 o 13 1 0 19880.91 19751.90 298.62 o 15 1 0 1135.40 1374.77 25.85 o 17 1 0 10963.15 12200.70 205.91 o 19 1 0 8065.48 9230.90 173.03 o 21 1 0 32986.80 34214.02 676.58 o 23 1 0 4194.07 5036.43 105.06 o 25 1 0 50.15 67.25 10.05 o 27 1 0 310.99 370.51 18.12 o 29 1 0 310.24 331.27 17.54 o 31 1 0 432.19 389.67 19.45 o 33 1 0 686.33 629.74 31.92 o 35 1 0 1.81 -10.40 12.19 o 37 1 0 62.59 32.44 12.22 o 39 1 0 33.64 22.09 15.42 o 41 1 0 322.36 292.49 19.57 o 43 1 0 227.42 270.11 31.10 o 45 1 0 10.08 1.12 12.35 o 47 1 0 106.28 33.89 51.71 o 0 2 0 349699.16 310364.59 8667.08 o 2 2 0 114498.17 110307.34 1688.52 o 4 2 0 4759.45 5416.55 95.80 o 6 2 0 15281.82 15084.35 264.72 o 8 2 0 5893.25 6141.35 98.88 o 10 2 0 621.48 704.34 15.62 o 12 2 0 1036.81 1042.44 19.25 o 14 2 0 15311.84 16134.44 245.23 o 16 2 0 11850.00 12266.52 209.77 o 18 2 0 747.73 845.81 24.41 o 20 2 0 27.35 10.73 8.08 o 22 2 0 4949.65 4973.06 138.96 o 24 2 0 1475.61 1308.14 55.62 o 26 2 0 58.97 58.85 10.23 o 28 2 0 197.65 195.32 23.65 o 30 2 0 31.59 31.41 15.19 o 32 2 0 29.57 17.39 18.82 o 34 2 0 51.16 30.02 11.01 o 36 2 0 397.29 399.78 34.13 o 38 2 0 61.67 31.98 22.77 o 40 2 0 9.82 5.96 15.83 o 42 2 0 1153.62 1163.59 41.41 o 44 2 0 309.22 277.24 20.81 o 46 2 0 51.77 103.36 20.60 o 1 3 0 14656.98 13201.68 206.11 o 3 3 0 12194.48 12192.99 189.82 o 5 3 0 2082.37 2283.02 40.00 o 7 3 0 3832.47 4019.59 64.71 o 9 3 0 726.93 752.42 16.46 o 13 3 0 14304.28 15854.02 330.60 o 15 3 0 11996.53 12241.01 284.82 o 17 3 0 2489.46 2818.01 70.17 o 19 3 0 4971.26 5060.01 107.10 o 21 3 0 4596.37 4588.96 99.21 o 23 3 0 2955.65 3104.56 91.90 o 25 3 0 23.62 23.30 9.96 o 27 3 0 18.77 16.92 10.02 o 29 3 0 616.30 601.26 31.53 o 31 3 0 2536.01 2505.24 67.94 o 33 3 0 5591.12 5588.39 135.11 o 35 3 0 2485.79 2687.40 73.53 o 37 3 0 638.94 546.33 26.76 o 39 3 0 408.94 388.98 23.46 o 41 3 0 127.31 108.87 16.58 o 43 3 0 3.71 -3.78 25.14 o 45 3 0 209.48 191.25 32.22 o 0 4 0 18098.62 17593.96 598.05 o 2 4 0 5569.11 5403.35 113.37 o 4 4 0 2076.63 2161.91 53.28 o 6 4 0 16131.91 17225.52 375.36 o 8 4 0 3380.01 3648.71 85.44 o 14 4 0 1459.28 1313.58 59.00 o 16 4 0 0.47 -13.13 19.57 o 18 4 0 2104.55 2138.80 55.97 o 20 4 0 226.43 261.34 14.18 o 22 4 0 69.19 65.62 16.08 o 24 4 0 3.91 -10.66 10.66 o 26 4 0 1307.50 1349.46 36.91 o 28 4 0 1100.11 1095.14 37.64 o 30 4 0 817.27 780.45 31.26 o 32 4 0 356.75 361.48 21.48 o 34 4 0 1045.91 1102.54 51.72 o 36 4 0 926.86 925.97 36.25 o 38 4 0 266.37 280.39 32.42 o 40 4 0 25.11 27.20 14.92 o 42 4 0 437.05 386.84 26.07 o 44 4 0 76.43 79.66 23.24 o 1 5 0 1859.01 2251.54 51.80 o 3 5 0 451.23 397.30 15.88 o 5 5 0 1786.92 2049.34 50.11 o 7 5 0 711.46 865.35 29.56 o 9 5 0 2017.59 1948.94 60.46 o 11 5 0 586.06 456.54 20.49 o 13 5 0 386.58 269.37 18.04 o 15 5 0 24.16 -1.17 11.64 o 17 5 0 9.67 35.92 15.46 o 19 5 0 705.33 781.76 29.69 o 21 5 0 1127.59 1066.38 41.69 o 23 5 0 15.84 19.67 12.41 o 25 5 0 147.59 132.84 12.01 o 27 5 0 151.71 176.21 19.96 o 29 5 0 122.60 133.13 11.46 o 31 5 0 170.04 164.82 27.04 o 33 5 0 1.54 -2.08 14.02 o 35 5 0 32.00 27.50 21.43 o 37 5 0 34.94 65.02 17.59 o 39 5 0 7.71 -3.31 35.04 o 41 5 0 183.31 161.24 21.49 o 0 6 0 11614.78 10890.45 319.28 o 2 6 0 358.07 392.87 18.66 o 4 6 0 906.78 822.15 26.51 o 6 6 0 171.78 243.44 14.27 o 8 6 0 367.67 388.00 20.89 o 10 6 0 7.17 8.97 9.82 o 12 6 0 26.82 53.34 12.90 o 14 6 0 160.97 153.77 21.68 o 16 6 0 563.14 569.76 27.93 o 18 6 0 686.95 579.81 28.68 o 20 6 0 31.32 15.75 14.85 o 22 6 0 58.77 68.61 18.15 o 24 6 0 9.86 13.37 11.63 o 26 6 0 38.07 33.57 10.86 o 28 6 0 0.01 -12.11 14.43 o 30 6 0 325.74 291.26 23.83 o 32 6 0 53.93 45.63 16.95 o 34 6 0 82.35 86.52 19.15 o 36 6 0 30.47 12.90 17.38 o 1 7 0 1664.39 1501.64 41.91 o 3 7 0 6405.29 6592.60 149.12 o 5 7 0 2386.13 2439.73 61.02 o 7 7 0 103.42 97.37 13.04 o 9 7 0 1015.07 1028.47 32.03 o 11 7 0 8.96 21.12 11.16 o 13 7 0 40.35 13.19 13.16 o 15 7 0 326.18 258.49 19.65 o 17 7 0 187.12 189.23 21.25 o 19 7 0 579.65 547.05 54.17 o 21 7 0 30.92 51.05 18.13 o 23 7 0 121.30 97.14 19.15 o 25 7 0 21.73 44.71 16.97 o 27 7 0 18.16 25.91 17.43 o 29 7 0 33.24 30.90 18.53 o 31 7 0 39.21 58.47 31.17 o 0 8 0 17.51 0.58 17.76 o 2 8 0 858.78 788.83 28.78 o 4 8 0 387.11 426.67 21.10 o 6 8 0 66.59 72.85 13.44 o 8 8 0 13.07 11.17 11.54 o 10 8 0 135.37 111.16 14.81 o 12 8 0 69.06 40.85 14.45 o 14 8 0 130.40 106.44 16.59 o 16 8 0 271.64 276.39 20.64 o 18 8 0 49.26 52.98 15.94 o 20 8 0 1.29 -9.56 19.55 o 22 8 0 96.30 31.27 19.30 o 24 8 0 38.27 35.33 21.69 o 26 8 0 34.48 51.42 20.64 o 1 9 0 42.52 71.77 19.71 o 3 9 0 78.78 97.32 21.04 o 5 9 0 5.05 9.96 17.59 o 7 9 0 37.78 14.61 20.38 o 9 9 0 19.45 22.40 17.49 o 11 9 0 4.07 0.40 17.88 o 13 9 0 70.40 83.38 23.53 o 15 9 0 0.96 15.90 18.88 o -47 1 1 44.30 124.52 28.36 o -45 1 1 0.97 4.15 30.83 o -43 1 1 103.07 87.92 21.38 o -41 1 1 24.93 30.79 12.62 o -39 1 1 45.11 54.63 13.11 o -37 1 1 29.12 19.48 19.55 o -35 1 1 21.44 6.94 10.39 o -33 1 1 28.44 51.57 17.75 o -31 1 1 39.37 52.46 15.61 o -29 1 1 98.14 116.93 14.19 o -27 1 1 134.35 171.08 15.37 o -25 1 1 1075.73 1091.49 36.21 o -23 1 1 1950.47 1765.99 50.47 o -21 1 1 562.32 625.13 17.81 o -19 1 1 1502.11 1591.07 34.64 o -17 1 1 1016.87 1107.91 22.39 o -15 1 1 1995.54 2038.23 34.18 o -13 1 1 2161.52 2160.39 34.76 o -11 1 1 21686.49 22061.75 329.16 o -9 1 1 29343.21 28556.16 429.46 o -7 1 1 51352.39 48376.76 732.38 o -5 1 1 36292.69 36270.89 570.76 o -3 1 1 126.13 144.39 5.65 o -1 1 1 3120.33 2892.68 43.83 o 1 1 1 244.66 191.43 5.95 o 3 1 1 5495.79 5029.42 87.05 o 5 1 1 2218.79 2042.37 33.32 o 7 1 1 7002.29 6719.36 102.92 o 9 1 1 16966.29 16910.06 264.09 o 11 1 1 9.37 7.75 4.32 o 13 1 1 5141.54 5445.80 85.50 o 15 1 1 345.54 266.66 11.51 o 17 1 1 3129.81 3543.16 63.19 o 19 1 1 4473.38 4388.77 81.05 o 21 1 1 1050.43 965.52 23.13 o 23 1 1 2.73 2.74 8.41 o 25 1 1 322.02 251.86 11.68 o 27 1 1 385.66 462.10 29.58 o 29 1 1 1011.44 871.12 30.94 o 31 1 1 281.08 266.00 16.13 o 33 1 1 179.19 144.34 25.98 o 35 1 1 301.94 238.35 16.19 o 37 1 1 17.76 28.49 13.28 o 39 1 1 126.68 156.67 14.43 o 41 1 1 119.73 111.20 15.83 o 43 1 1 115.51 109.95 17.50 o 45 1 1 313.33 317.61 36.66 o 47 1 1 22.08 24.82 28.85 o -48 2 1 63.36 53.11 19.92 o -46 2 1 62.01 117.67 17.01 o -44 2 1 58.52 116.44 16.55 o -42 2 1 2.79 19.85 23.04 o -40 2 1 1.42 6.77 12.24 o -38 2 1 196.59 220.59 17.53 o -36 2 1 126.16 187.86 16.09 o -34 2 1 228.30 210.97 20.39 o -32 2 1 56.22 62.18 13.41 o -30 2 1 290.65 277.11 24.67 o -28 2 1 22.41 18.01 19.83 o -26 2 1 2212.91 2355.74 66.22 o -24 2 1 480.02 508.04 27.09 o -22 2 1 1340.10 1430.11 40.66 o -20 2 1 1373.71 1431.73 35.53 o -18 2 1 6161.73 5596.50 109.48 o -16 2 1 87.65 92.08 6.42 o -14 2 1 425.97 436.21 10.85 o -12 2 1 9685.05 9431.27 143.79 o -10 2 1 14879.90 14571.61 223.02 o -8 2 1 112022.02 107133.86 2066.41 o -6 2 1 9770.18 9824.46 151.40 o -4 2 1 6905.60 6569.79 102.68 o -2 2 1 704.10 722.42 17.74 o 0 2 1 20578.07 18417.46 273.92 o 2 2 1 2482.77 1947.02 34.60 o 4 2 1 694.52 550.23 21.78 o 6 2 1 71.36 69.20 6.36 o 8 2 1 864.57 864.07 20.25 o 10 2 1 3461.95 3483.79 57.13 o 12 2 1 304.32 347.54 11.76 o 14 2 1 170.35 160.82 10.74 o 16 2 1 3656.84 3748.36 79.31 o 18 2 1 1698.25 1725.13 36.80 o 20 2 1 927.92 1024.79 23.72 o 22 2 1 934.67 924.22 26.82 o 24 2 1 159.46 189.58 11.88 o 26 2 1 1.65 -9.15 17.28 o 28 2 1 155.89 144.66 12.01 o 30 2 1 1928.26 1825.68 51.37 o 32 2 1 352.88 382.96 28.34 o 34 2 1 0.60 -9.98 10.25 o 36 2 1 379.24 408.64 33.12 o 38 2 1 729.35 756.37 31.11 o 40 2 1 245.87 223.79 21.54 o 42 2 1 0.22 2.56 14.17 o 44 2 1 429.03 468.46 42.36 o 46 2 1 12.25 -6.22 28.86 o -45 3 1 11.57 5.45 14.55 o -43 3 1 29.62 42.56 23.26 o -41 3 1 175.82 190.35 33.75 o -39 3 1 4.60 20.65 17.85 o -37 3 1 2.40 11.08 13.81 o -35 3 1 499.83 456.68 23.47 o -33 3 1 2008.12 1956.43 60.75 o -31 3 1 1602.20 1724.49 81.01 o -29 3 1 1781.16 1648.45 48.82 o -27 3 1 116.15 101.63 20.69 o -25 3 1 1284.93 1166.93 36.70 o -23 3 1 71.47 128.81 9.31 o -21 3 1 2122.55 2142.08 60.06 o -19 3 1 117.07 91.39 13.18 o -17 3 1 0.95 -4.50 11.49 o -15 3 1 1589.15 1750.69 46.31 o -13 3 1 5751.89 6731.40 152.12 o -11 3 1 580.88 592.96 16.48 o -9 3 1 8.92 -5.08 5.60 o -7 3 1 1078.57 912.08 18.54 o -5 3 1 8857.21 9460.38 149.81 o -1 3 1 539.37 641.41 15.68 o 1 3 1 35.97 30.84 4.85 o 3 3 1 5891.50 5025.37 86.21 o 5 3 1 22.57 15.60 6.17 o 7 3 1 1163.93 1578.41 30.30 o 9 3 1 4971.16 5508.75 107.92 o 11 3 1 16313.58 16815.59 316.87 o 13 3 1 5011.15 5666.32 103.49 o 15 3 1 5742.76 5783.82 117.92 o 17 3 1 21.60 22.16 5.13 o 19 3 1 355.72 337.06 16.15 o 21 3 1 237.25 210.45 13.62 o 23 3 1 94.63 102.04 17.57 o 25 3 1 9.61 5.34 16.38 o 27 3 1 483.68 445.33 30.75 o 29 3 1 614.77 641.69 33.48 o 31 3 1 728.49 677.28 28.46 o 33 3 1 83.19 121.86 24.06 o 35 3 1 0.45 36.36 19.74 o 37 3 1 0.40 6.76 13.77 o 39 3 1 223.61 213.27 18.48 o 41 3 1 110.07 118.78 21.28 o 43 3 1 32.09 44.02 33.02 o 45 3 1 1.22 -5.02 36.05 o -44 4 1 85.96 115.50 19.32 o -42 4 1 3.48 21.60 17.71 o -40 4 1 38.00 8.43 17.72 o -38 4 1 184.41 164.32 18.50 o -36 4 1 0.09 -7.18 16.74 o -34 4 1 30.05 49.45 13.95 o -32 4 1 19.75 42.13 14.09 o -30 4 1 62.30 94.27 14.06 o -28 4 1 161.02 181.98 14.33 o -26 4 1 91.77 102.84 9.57 o -24 4 1 400.90 424.27 17.26 o -22 4 1 483.32 485.36 24.15 o -20 4 1 1.14 0.95 7.37 o -18 4 1 3526.29 3488.72 101.19 o -16 4 1 311.76 388.97 21.10 o -14 4 1 898.22 1019.89 44.90 o -12 4 1 1139.85 1291.61 44.34 o -10 4 1 477.18 596.10 22.24 o -8 4 1 64.51 22.01 9.75 o -6 4 1 33338.63 33274.83 949.58 o -4 4 1 66.55 23.03 11.99 o -2 4 1 249.02 194.81 10.97 o 0 4 1 10426.93 9769.41 216.42 o 2 4 1 2746.90 2250.36 53.81 o 4 4 1 248.95 267.21 18.19 o 6 4 1 3899.74 4046.27 98.22 o 8 4 1 2097.01 2117.61 59.74 o 10 4 1 439.11 391.93 25.24 o 12 4 1 75.42 78.44 13.07 o 14 4 1 119.25 132.21 23.62 o 16 4 1 253.28 247.88 14.35 o 18 4 1 2430.34 2525.65 65.20 o 20 4 1 244.92 230.54 12.47 o 22 4 1 27.20 36.64 11.13 o 24 4 1 895.29 819.81 30.40 o 26 4 1 3957.34 4105.94 101.75 o 28 4 1 3538.19 3668.18 92.88 o 30 4 1 1179.98 1222.00 41.21 o 32 4 1 143.92 138.53 19.98 o 34 4 1 98.79 97.66 14.47 o 36 4 1 4.46 -3.05 12.65 o 38 4 1 246.50 235.84 35.42 o 40 4 1 19.45 67.31 26.12 o 42 4 1 187.20 130.39 19.55 o -41 5 1 9.15 40.24 20.30 o -39 5 1 12.66 29.83 15.01 o -37 5 1 14.53 3.14 14.72 o -35 5 1 10.87 8.64 19.13 o -33 5 1 79.04 81.52 16.55 o -31 5 1 160.47 235.97 14.93 o -29 5 1 1301.33 1307.79 42.81 o -27 5 1 96.09 110.86 13.01 o -25 5 1 122.15 108.09 23.53 o -23 5 1 324.46 309.38 19.20 o -21 5 1 549.05 551.80 21.71 o -19 5 1 7.00 -9.20 12.69 o -17 5 1 322.30 330.36 20.74 o -15 5 1 31.66 -1.44 11.95 o -13 5 1 481.94 461.97 34.39 o -11 5 1 15.22 23.60 10.00 o -9 5 1 1491.91 1662.48 46.91 o -7 5 1 32.99 15.28 8.79 o -5 5 1 7497.36 7479.43 155.91 o -3 5 1 67.17 68.33 9.62 o -1 5 1 0.01 -8.22 8.22 o 1 5 1 127.91 88.41 11.08 o 3 5 1 718.15 649.13 26.44 o 5 5 1 115.18 106.08 9.20 o 7 5 1 57.04 74.77 14.24 o 9 5 1 275.23 262.71 18.05 o 11 5 1 689.61 747.92 48.90 o 13 5 1 497.55 643.04 30.93 o 15 5 1 12.74 2.07 12.16 o 17 5 1 223.05 211.02 15.09 o 19 5 1 760.62 855.27 28.70 o 21 5 1 19.61 30.09 8.07 o 23 5 1 15.49 17.97 10.57 o 25 5 1 157.87 125.08 17.48 o 27 5 1 32.24 10.19 14.10 o 29 5 1 89.02 104.56 17.62 o 31 5 1 14.77 12.01 16.14 o 33 5 1 53.79 64.73 24.10 o 35 5 1 3.44 30.33 31.24 o 37 5 1 9.13 27.25 16.18 o 39 5 1 29.99 78.53 18.86 o -38 6 1 14.26 18.13 19.32 o -36 6 1 0.87 -8.79 26.15 o -34 6 1 8.76 -3.21 31.67 o -32 6 1 18.62 16.01 27.30 o -30 6 1 6.48 -9.01 10.90 o -28 6 1 0.69 -9.39 9.39 o -26 6 1 82.73 76.41 12.98 o -24 6 1 972.71 1016.14 34.32 o -22 6 1 1148.62 940.84 32.45 o -20 6 1 32.22 10.68 14.06 o -18 6 1 392.65 294.28 26.77 o -16 6 1 0.00 -14.39 14.49 o -14 6 1 168.77 133.80 20.29 o -12 6 1 4.30 15.93 9.98 o -10 6 1 32.00 38.36 10.67 o -8 6 1 1726.71 1620.67 42.72 o -6 6 1 7.20 -7.69 12.52 o -4 6 1 3570.47 3354.35 89.86 o -2 6 1 166.36 124.69 12.86 o 0 6 1 4349.34 4220.69 97.20 o 2 6 1 410.85 424.34 22.81 o 4 6 1 705.94 601.16 22.02 o 6 6 1 532.52 563.17 29.30 o 8 6 1 0.43 -11.33 11.33 o 10 6 1 122.36 104.25 13.94 o 12 6 1 100.57 96.48 16.29 o 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