#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200760.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_2200760_Fobs loop_ _publ_author_name 'Shaameri, Zurina' 'Shan, Ning' 'Jones, William' _publ_section_title ; Diphenic acid--acridine (1/1) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1075 _journal_page_last o1077 _journal_volume 57 _journal_year 2001 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.980 _cell_angle_gamma 90.000 _cell_length_a 14.4610 _cell_length_b 15.8630 _cell_length_c 19.1660 _exptl_crystal_F_000 1760.00 _reflns_d_resolution_high 0.8418 _[local]_cod_data_source_file tk6040Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' WJ03 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 291.16 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3 0 0 28.13 38.02 22.26 o 4 0 0 12658.63 12712.23 293.57 o 5 0 0 1988.64 2131.40 82.91 o 6 0 0 1967.65 1881.88 41.27 o 7 0 0 1.28 8.56 23.49 o 8 0 0 3339.65 3660.37 135.68 o 9 0 0 354.25 349.40 26.09 o 10 0 0 144.78 161.20 26.75 o 11 0 0 20.29 -11.94 37.88 o 12 0 0 3.51 -18.49 49.90 o 13 0 0 99.94 59.24 69.68 o 14 0 0 24.37 73.09 41.30 o 15 0 0 85.58 60.20 44.40 o 16 0 0 370.35 389.02 44.09 o 3 1 0 55.20 7.01 24.66 o 4 1 0 48268.59 49594.49 2950.34 o 5 1 0 1234.49 1183.73 69.18 o 6 1 0 158.33 179.28 20.39 o 7 1 0 308.37 354.20 28.19 o 8 1 0 1301.92 1718.79 36.10 o 9 1 0 3.75 -0.93 26.57 o 10 1 0 138.21 152.01 50.85 o 11 1 0 21.71 -37.29 46.65 o 12 1 0 143.24 203.41 37.24 o 13 1 0 17.55 0.99 51.31 o 14 1 0 11.31 -39.37 70.14 o 15 1 0 25.01 -82.26 82.26 o 16 1 0 45.31 47.58 60.97 o 2 2 0 803.18 732.51 19.64 o 3 2 0 12666.66 13098.60 4000.03 o 4 2 0 41412.54 41172.61 1179.67 o 5 2 0 1210.51 1244.67 27.17 o 6 2 0 122.93 129.49 20.94 o 7 2 0 1570.00 1536.56 121.81 o 8 2 0 1210.68 1504.55 78.38 o 9 2 0 108.40 88.70 24.62 o 10 2 0 186.50 206.12 26.37 o 11 2 0 10.41 -12.23 47.75 o 12 2 0 388.63 294.46 34.60 o 13 2 0 207.42 228.93 33.43 o 14 2 0 1.01 -7.36 53.41 o 15 2 0 45.09 -11.75 63.04 o 16 2 0 38.87 37.94 65.15 o 1 3 0 5072.47 4501.46 63.73 o 2 3 0 22.03 10.92 31.58 o 3 3 0 6315.63 6625.02 96.03 o 4 3 0 6567.56 6400.98 73.48 o 5 3 0 130.29 92.82 40.18 o 6 3 0 2498.69 2939.17 162.64 o 7 3 0 0.01 29.19 36.25 o 8 3 0 83.50 106.03 69.44 o 9 3 0 42.12 4.49 41.69 o 10 3 0 6.04 15.01 45.74 o 11 3 0 1072.92 1126.75 40.95 o 12 3 0 407.53 390.34 39.71 o 13 3 0 17.73 25.82 33.50 o 14 3 0 13.93 32.73 38.90 o 15 3 0 144.08 151.05 38.28 o 16 3 0 1.99 -14.88 61.38 o 0 4 0 19388.60 19264.90 6870.25 o 1 4 0 1610.77 1609.68 46.62 o 2 4 0 24256.30 24422.66 2885.54 o 3 4 0 2579.76 2809.56 53.41 o 4 4 0 170.47 162.48 19.75 o 5 4 0 57.48 -6.28 34.69 o 6 4 0 114.41 113.60 21.19 o 7 4 0 53.01 82.85 20.97 o 8 4 0 1402.27 1533.86 103.53 o 9 4 0 39.75 35.23 30.03 o 10 4 0 151.37 132.57 47.13 o 11 4 0 20.52 60.71 38.62 o 12 4 0 108.18 97.96 41.04 o 13 4 0 635.39 649.69 42.06 o 14 4 0 12.61 -70.41 70.41 o 15 4 0 0.02 -51.35 57.76 o 1 5 0 57.18 -5.60 39.63 o 2 5 0 1.23 -9.07 44.70 o 3 5 0 3258.78 3458.87 82.05 o 4 5 0 642.07 654.97 22.85 o 5 5 0 85.14 68.55 19.86 o 6 5 0 149.19 135.16 21.44 o 7 5 0 59.77 2.16 53.99 o 8 5 0 736.84 753.83 29.41 o 9 5 0 123.44 132.92 55.03 o 10 5 0 24.62 73.63 28.32 o 11 5 0 1138.22 1111.95 67.30 o 12 5 0 0.51 -4.74 37.11 o 13 5 0 267.10 367.56 36.74 o 14 5 0 199.23 200.56 49.34 o 15 5 0 6.29 -13.61 64.07 o 0 6 0 3045.99 3188.09 80.15 o 1 6 0 49.35 51.90 22.57 o 2 6 0 5037.35 5034.83 107.32 o 3 6 0 1843.29 1843.09 39.49 o 4 6 0 1735.65 1658.68 35.18 o 5 6 0 198.22 197.35 20.87 o 6 6 0 209.20 168.30 28.62 o 7 6 0 791.19 902.48 29.47 o 8 6 0 237.44 186.64 25.98 o 9 6 0 58.01 45.55 38.92 o 10 6 0 248.89 202.81 31.39 o 11 6 0 63.84 52.57 36.33 o 12 6 0 23.89 46.53 77.05 o 13 6 0 254.34 210.98 43.65 o 14 6 0 66.92 99.70 90.07 o 15 6 0 175.18 161.80 50.31 o 1 7 0 175.41 167.64 19.80 o 2 7 0 187.43 210.95 40.31 o 3 7 0 457.51 505.75 22.77 o 4 7 0 8.50 -32.55 32.55 o 5 7 0 22.89 -33.24 69.83 o 6 7 0 61.59 52.45 26.58 o 7 7 0 352.79 428.45 26.32 o 8 7 0 9.01 6.09 40.69 o 9 7 0 56.03 84.74 28.11 o 10 7 0 89.70 9.79 53.55 o 11 7 0 939.41 967.10 73.46 o 12 7 0 113.88 67.70 41.33 o 13 7 0 2.59 -18.24 56.05 o 14 7 0 7.16 28.21 55.71 o 15 7 0 0.00 -29.79 65.50 o 0 8 0 2525.10 2591.97 75.48 o 1 8 0 1220.14 1271.48 31.08 o 2 8 0 32.80 21.63 22.92 o 3 8 0 1027.50 948.50 49.43 o 4 8 0 49.89 38.18 43.95 o 5 8 0 764.92 835.15 28.05 o 6 8 0 1064.46 1053.49 31.76 o 7 8 0 337.52 368.62 26.41 o 8 8 0 60.01 81.23 43.82 o 9 8 0 0.25 70.04 34.44 o 10 8 0 138.50 118.70 45.68 o 11 8 0 344.06 392.36 36.19 o 12 8 0 273.40 283.44 35.85 o 13 8 0 25.31 0.00 57.26 o 14 8 0 23.62 9.29 60.14 o 1 9 0 733.20 659.41 88.35 o 2 9 0 285.34 304.04 22.67 o 3 9 0 13.30 -11.54 36.74 o 4 9 0 0.51 9.01 25.02 o 5 9 0 494.85 540.71 105.49 o 6 9 0 288.70 277.69 25.19 o 7 9 0 112.22 126.23 26.23 o 8 9 0 1198.78 1143.63 46.57 o 9 9 0 159.70 142.10 31.88 o 10 9 0 69.96 -32.26 53.95 o 11 9 0 100.43 55.50 42.35 o 12 9 0 83.94 139.75 35.00 o 13 9 0 1.78 -82.63 90.90 o 14 9 0 349.01 408.54 47.52 o 0 10 0 16.57 -52.89 52.89 o 1 10 0 183.88 171.86 22.85 o 2 10 0 658.80 635.18 34.22 o 3 10 0 438.64 440.18 25.14 o 4 10 0 0.25 -27.96 27.96 o 5 10 0 24.91 14.45 30.14 o 6 10 0 218.94 264.52 36.90 o 7 10 0 149.74 132.22 29.22 o 8 10 0 364.82 344.63 33.51 o 9 10 0 321.07 324.41 39.76 o 10 10 0 502.83 519.57 85.54 o 11 10 0 312.20 334.75 40.92 o 12 10 0 25.43 62.22 65.27 o 13 10 0 6.19 1.35 41.75 o 1 11 0 3.36 -1.46 37.15 o 2 11 0 0.06 -37.48 37.48 o 3 11 0 2.05 28.95 38.18 o 4 11 0 23.57 -49.93 58.92 o 5 11 0 379.99 432.16 29.98 o 6 11 0 1.38 8.80 44.96 o 7 11 0 20.16 23.14 32.76 o 8 11 0 102.78 95.44 31.85 o 9 11 0 1273.81 1198.54 112.67 o 10 11 0 32.78 10.44 38.89 o 11 11 0 40.87 51.82 53.97 o 12 11 0 53.36 49.20 57.63 o 13 11 0 85.52 -2.11 61.10 o 0 12 0 79.78 111.47 37.05 o 1 12 0 120.97 134.46 26.25 o 2 12 0 9.04 -17.81 41.00 o 3 12 0 100.62 132.50 26.52 o 4 12 0 281.17 377.78 33.53 o 5 12 0 506.15 517.68 51.38 o 6 12 0 38.71 41.50 35.97 o 7 12 0 231.33 209.35 32.68 o 8 12 0 429.85 367.76 36.53 o 9 12 0 18.35 -53.31 53.31 o 10 12 0 92.03 -57.33 57.33 o 11 12 0 96.80 50.48 95.10 o 12 12 0 0.98 40.47 54.15 o 1 13 0 573.13 508.59 57.83 o 2 13 0 291.55 264.50 31.29 o 3 13 0 37.92 28.82 48.41 o 4 13 0 486.58 499.77 33.57 o 5 13 0 99.55 108.04 82.70 o 6 13 0 304.42 303.49 36.93 o 7 13 0 264.89 310.13 34.10 o 8 13 0 4.52 23.67 50.29 o 9 13 0 2.62 7.56 52.55 o 10 13 0 22.82 108.21 53.63 o 11 13 0 42.50 24.55 43.86 o 0 14 0 205.55 244.22 44.56 o 1 14 0 202.65 249.14 78.63 o 2 14 0 129.68 -15.11 58.47 o 3 14 0 78.74 83.29 67.95 o 4 14 0 25.43 -0.88 36.10 o 5 14 0 250.26 212.31 32.14 o 6 14 0 160.69 186.91 94.94 o 7 14 0 40.70 77.70 61.77 o 8 14 0 8.15 -25.15 39.85 o 9 14 0 14.52 73.88 37.56 o 10 14 0 58.19 27.61 44.51 o 1 15 0 239.37 229.52 49.68 o 2 15 0 79.76 59.66 36.24 o 3 15 0 84.20 84.02 31.81 o 4 15 0 1.82 -21.53 48.97 o 5 15 0 39.19 -27.62 94.27 o 6 15 0 19.57 0.21 51.00 o 7 15 0 3.03 -12.52 74.78 o 8 15 0 1.63 -41.94 65.32 o 9 15 0 8.10 1.21 54.87 o 0 16 0 43.49 35.96 44.49 o 1 16 0 126.06 141.94 65.87 o 2 16 0 100.96 86.84 63.68 o 3 16 0 0.01 -0.18 48.94 o 4 16 0 176.55 224.11 51.59 o 5 16 0 48.85 -41.22 55.46 o 6 16 0 160.30 194.27 151.78 o 7 16 0 11.64 62.68 39.43 o 8 16 0 78.01 70.22 34.93 o 1 17 0 9.49 -55.31 55.31 o 2 17 0 2.49 -38.45 52.39 o 3 17 0 128.97 170.40 33.78 o 4 17 0 1.02 -0.39 49.49 o 5 17 0 3.61 11.18 39.86 o 6 17 0 4.82 8.33 60.03 o 7 17 0 0.06 -48.98 56.62 o 0 18 0 67.32 -48.38 79.55 o 1 18 0 35.96 46.83 39.22 o 2 18 0 10.52 12.90 38.38 o 3 18 0 47.25 -39.02 51.39 o 4 18 0 30.17 5.46 41.90 o -16 1 1 109.77 27.59 84.22 o -15 1 1 97.85 41.52 49.72 o -14 1 1 1.38 4.57 73.60 o -13 1 1 136.14 8.28 78.10 o -12 1 1 53.67 3.73 65.96 o -11 1 1 9.67 23.38 55.59 o -10 1 1 42.07 50.53 57.70 o -9 1 1 14.70 7.87 51.19 o -8 1 1 487.93 531.24 34.37 o -7 1 1 3034.46 2876.32 77.71 o -6 1 1 685.34 802.90 33.58 o -5 1 1 174.91 160.30 28.30 o -4 1 1 13966.21 14052.75 4937.37 o -3 1 1 4123.92 3905.24 72.69 o 2 1 1 3380.94 3113.57 63.29 o 3 1 1 2942.57 2914.96 71.19 o 4 1 1 12605.60 13669.95 5905.88 o 5 1 1 2158.89 2138.16 67.06 o 6 1 1 622.92 546.94 36.08 o 7 1 1 1296.23 1265.81 44.45 o 8 1 1 5520.74 6027.79 133.30 o 9 1 1 90.07 115.41 39.40 o 10 1 1 11.85 -69.31 77.69 o 11 1 1 3.22 83.36 45.43 o 12 1 1 111.50 54.98 80.67 o 13 1 1 210.28 238.12 55.70 o 14 1 1 18.80 -38.37 90.74 o 15 1 1 4.62 73.09 60.08 o -16 2 1 42.32 120.77 46.93 o -15 2 1 18.18 -30.41 77.53 o -14 2 1 8.38 -19.01 45.83 o -13 2 1 12.17 -16.70 68.10 o -12 2 1 249.44 347.43 45.10 o -11 2 1 16.59 3.38 59.20 o -10 2 1 161.74 147.63 34.83 o -9 2 1 18.63 -21.33 54.89 o -8 2 1 4472.12 4403.62 113.04 o -7 2 1 198.49 192.82 28.87 o -6 2 1 639.66 587.28 31.92 o -5 2 1 2516.95 2360.74 63.34 o -4 2 1 15983.08 16822.74 5914.24 o -3 2 1 104.43 96.04 26.22 o -2 2 1 44.78 72.17 23.56 o 2 2 1 7651.69 7981.95 91.75 o 3 2 1 1541.57 1495.40 42.62 o 4 2 1 7664.47 7830.59 113.10 o 5 2 1 1218.08 1216.92 39.21 o 6 2 1 54.25 88.46 32.28 o 7 2 1 118.40 147.88 33.73 o 8 2 1 0.85 44.93 58.00 o 9 2 1 52.95 147.38 37.45 o 10 2 1 128.00 123.23 46.44 o 11 2 1 231.06 255.46 50.74 o 12 2 1 289.42 373.17 54.97 o 13 2 1 36.20 -14.80 52.29 o 14 2 1 0.54 -72.48 86.57 o 15 2 1 6.25 63.63 96.34 o -16 3 1 0.10 -78.56 89.78 o -15 3 1 78.17 56.40 79.27 o -14 3 1 130.76 56.03 47.25 o -13 3 1 13.79 -75.55 75.55 o -12 3 1 1471.40 1362.55 60.73 o -11 3 1 31.36 -31.00 65.61 o -10 3 1 56.67 -18.48 60.83 o -9 3 1 114.60 16.43 54.87 o -8 3 1 4882.46 5029.55 122.60 o -7 3 1 1421.19 1206.40 40.88 o -6 3 1 647.76 620.47 33.45 o -5 3 1 2.00 -45.07 45.07 o -4 3 1 2173.29 2019.13 59.15 o -3 3 1 7747.16 7758.89 101.40 o -2 3 1 5382.38 5190.75 81.50 o -1 3 1 2127.69 1936.88 50.25 o 0 3 1 5055.10 5228.00 74.65 o 1 3 1 121.86 102.64 25.09 o 2 3 1 11354.24 11245.37 6841.70 o 3 3 1 1673.15 1699.56 46.98 o 4 3 1 756.85 746.00 34.23 o 5 3 1 591.02 572.03 33.37 o 6 3 1 1468.91 1672.60 51.52 o 7 3 1 3217.49 3367.85 91.30 o 8 3 1 2656.10 2948.00 85.26 o 9 3 1 649.17 717.15 48.21 o 10 3 1 305.70 256.45 51.64 o 11 3 1 0.67 13.61 51.52 o 12 3 1 12.76 76.50 79.01 o 13 3 1 30.70 -84.49 94.23 o 14 3 1 11.93 83.15 89.54 o 15 3 1 36.17 66.35 59.42 o -16 4 1 18.09 -51.24 75.73 o -15 4 1 77.90 39.08 48.88 o -14 4 1 75.01 9.51 77.52 o -13 4 1 191.15 202.60 47.29 o -12 4 1 2.56 -19.58 65.17 o -11 4 1 33.01 28.27 64.96 o -10 4 1 360.91 390.36 40.25 o -9 4 1 377.65 335.47 35.87 o -8 4 1 544.55 505.85 38.19 o -7 4 1 654.83 558.97 34.02 o -6 4 1 21.68 -45.03 45.03 o -5 4 1 183.47 187.36 26.95 o -4 4 1 75.63 -20.32 44.35 o -3 4 1 11122.31 10612.20 3967.14 o -2 4 1 1590.93 1625.83 48.69 o -1 4 1 559.84 526.62 28.55 o 0 4 1 196.89 174.92 26.81 o 1 4 1 14.51 -27.03 46.24 o 2 4 1 457.56 437.93 30.58 o 3 4 1 194.37 203.19 28.70 o 4 4 1 488.61 626.84 31.62 o 5 4 1 3302.16 3457.67 92.29 o 6 4 1 14.86 -8.29 55.03 o 7 4 1 540.74 526.11 39.17 o 8 4 1 1191.78 1225.99 49.90 o 9 4 1 500.01 611.85 47.49 o 10 4 1 267.51 317.66 50.18 o 11 4 1 3.01 78.10 80.19 o 12 4 1 193.72 303.85 55.24 o 13 4 1 77.91 130.84 57.20 o 14 4 1 28.31 39.17 59.85 o 15 4 1 0.21 16.34 102.88 o -15 5 1 3.03 -69.11 76.86 o -14 5 1 10.14 -78.68 78.68 o -13 5 1 110.51 22.15 80.38 o -12 5 1 80.62 25.67 41.16 o -11 5 1 58.16 -61.80 61.80 o -10 5 1 93.55 125.93 38.38 o -9 5 1 160.30 160.77 31.51 o -8 5 1 10.12 2.64 51.95 o -7 5 1 346.48 319.14 31.45 o -6 5 1 724.48 759.84 34.05 o -5 5 1 466.92 453.01 31.07 o -4 5 1 231.64 239.29 27.27 o -3 5 1 3127.19 3195.04 80.14 o -2 5 1 4627.42 4878.22 90.76 o -1 5 1 2217.46 2432.45 70.16 o 0 5 1 1145.15 995.35 32.98 o 1 5 1 6603.31 6811.25 104.30 o 2 5 1 6414.25 6578.26 105.76 o 3 5 1 31.56 43.11 47.51 o 4 5 1 21.79 43.42 47.40 o 5 5 1 3339.42 3686.78 98.38 o 6 5 1 3372.15 3585.31 103.77 o 7 5 1 225.17 270.64 37.40 o 8 5 1 69.92 -11.20 65.86 o 9 5 1 100.46 80.74 44.17 o 10 5 1 479.73 411.89 53.43 o 11 5 1 5.50 15.33 78.35 o 12 5 1 30.33 93.45 53.03 o 13 5 1 29.11 41.76 56.38 o 14 5 1 254.90 158.18 64.65 o 15 5 1 27.73 77.01 62.06 o -15 6 1 40.31 -5.45 79.85 o -14 6 1 0.22 -9.99 74.04 o -13 6 1 37.40 34.23 44.43 o -12 6 1 1.68 8.32 70.89 o -11 6 1 433.08 444.47 46.82 o -10 6 1 255.78 354.26 40.39 o -9 6 1 0.01 43.51 56.63 o -8 6 1 125.01 152.33 29.69 o -7 6 1 24.37 42.89 47.00 o -6 6 1 2925.81 2945.61 82.13 o -5 6 1 873.54 847.50 35.43 o -4 6 1 618.92 638.72 31.61 o -3 6 1 675.59 597.51 32.23 o -2 6 1 5595.06 5407.43 102.46 o -1 6 1 2482.27 2555.31 75.02 o 0 6 1 196.55 164.68 26.52 o 1 6 1 682.60 694.72 32.11 o 2 6 1 2668.43 2861.35 82.81 o 3 6 1 136.55 151.39 30.18 o 4 6 1 46.94 8.38 28.66 o 5 6 1 657.44 703.19 36.53 o 6 6 1 41.08 -26.30 56.82 o 7 6 1 0.11 50.52 59.03 o 8 6 1 109.36 116.06 38.22 o 9 6 1 18.32 -72.82 72.82 o 10 6 1 0.44 21.63 74.42 o 11 6 1 365.88 410.82 54.21 o 12 6 1 32.72 -91.93 91.93 o 13 6 1 22.43 -42.95 87.86 o 14 6 1 34.86 19.55 60.50 o 15 6 1 1.83 22.72 103.79 o -15 7 1 27.72 62.97 46.84 o -14 7 1 31.60 -30.87 76.67 o -13 7 1 1.91 -74.94 74.94 o -12 7 1 17.37 -17.29 65.54 o -11 7 1 96.57 35.54 39.57 o -10 7 1 1.00 28.81 57.41 o -9 7 1 151.25 182.03 36.86 o -8 7 1 241.81 240.61 34.04 o -7 7 1 205.54 230.45 32.12 o -6 7 1 894.34 800.65 37.85 o -5 7 1 1057.42 1099.21 39.41 o -4 7 1 8.43 48.86 24.77 o -3 7 1 5361.00 5325.07 109.87 o -2 7 1 1252.74 1178.50 37.45 o -1 7 1 340.45 283.34 28.97 o 0 7 1 1203.36 1211.76 37.40 o 1 7 1 35.92 -46.70 46.70 o 2 7 1 762.05 747.12 34.98 o 3 7 1 2079.21 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