#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/72/2017247.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_2017247_Fobs loop_ _publ_author_name 'Yanover, Diana' 'Kaftory, Menahem' _publ_section_title ; Structural comparisons between methylated and unmethylated nitrophenyl lophines ; _journal_coeditor_code GG3195 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o365 _journal_page_last o370 _journal_volume 65 _journal_year 2009 _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 94.617 _cell_angle_gamma 90.000 _cell_length_a 11.7280 _cell_length_b 11.3650 _cell_length_c 29.2410 _exptl_crystal_F_000 1602.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file gg3195IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound diana4 Color-Yellow Plate 22154 refl. Rint = 0.105' _shelx_refln_list_code 4 _shelx_f_calc_maximum 304.75 _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 2 0 0 49729.50 45420.84 735.81 o 4 0 0 4939.16 4996.72 110.63 o 5 0 0 53.13 48.32 26.54 o 6 0 0 8276.85 9111.60 206.52 o 7 0 0 46.59 15.84 28.61 o 8 0 0 1273.22 1315.96 80.16 o 11 0 0 30.97 31.79 95.26 o 12 0 0 10.66 14.25 97.33 o 13 0 0 12.90 72.90 176.11 o 1 1 0 46.31 76.93 8.90 o 2 1 0 59830.62 55555.46 1757.83 o 3 1 0 450.91 464.17 13.88 o 4 1 0 3087.71 3125.93 48.90 o 5 1 0 290.88 270.10 10.60 o 6 1 0 2193.92 2474.20 41.22 o 7 1 0 87.63 92.56 9.75 o 8 1 0 282.84 373.84 36.50 o 10 1 0 286.25 252.25 89.91 o 12 1 0 254.09 525.58 154.07 o 13 1 0 74.01 45.19 171.40 o 0 2 0 13027.32 12085.26 293.52 o 1 2 0 21.82 0.00 19.44 o 2 2 0 60354.73 59104.29 1947.40 o 3 2 0 1640.70 1587.55 45.83 o 4 2 0 590.36 587.46 21.19 o 5 2 0 35.50 22.68 12.72 o 6 2 0 857.79 865.35 21.67 o 7 2 0 251.81 283.13 12.40 o 8 2 0 75.12 85.19 14.89 o 9 2 0 0.19 0.00 11.18 o 10 2 0 84.01 236.40 94.15 o 11 2 0 42.47 32.85 95.79 o 12 2 0 2.68 57.33 90.28 o 13 2 0 1.09 186.92 178.12 o 1 3 0 1384.82 1414.61 50.23 o 2 3 0 6052.59 5981.44 117.51 o 3 3 0 83.04 61.99 20.29 o 4 3 0 14.08 37.19 20.77 o 5 3 0 6.03 38.04 19.02 o 6 3 0 472.79 447.48 21.40 o 7 3 0 0.91 0.00 13.78 o 8 3 0 259.60 260.35 17.80 o 9 3 0 3.86 10.54 11.66 o 10 3 0 1300.02 1230.56 51.66 o 11 3 0 4.96 0.00 137.86 o 12 3 0 278.35 568.65 167.95 o 13 3 0 0.10 0.00 125.67 o 0 4 0 15782.36 16478.88 407.75 o 1 4 0 506.08 478.16 32.21 o 2 4 0 86.05 94.78 31.37 o 3 4 0 370.60 319.06 27.13 o 4 4 0 11.11 46.73 21.72 o 5 4 0 333.56 331.51 25.96 o 6 4 0 225.81 232.17 23.15 o 7 4 0 21.61 19.55 19.13 o 8 4 0 406.20 358.00 23.52 o 9 4 0 22.31 8.42 18.44 o 10 4 0 406.88 345.02 22.25 o 11 4 0 5.11 126.15 101.35 o 12 4 0 0.94 0.00 78.94 o 13 4 0 1.17 0.00 164.40 o 1 5 0 106.71 64.53 31.05 o 2 5 0 2251.63 2220.04 58.54 o 3 5 0 99.56 42.44 29.09 o 4 5 0 981.36 876.21 42.23 o 5 5 0 168.89 187.56 28.98 o 6 5 0 230.22 242.82 30.84 o 7 5 0 9.93 0.00 27.07 o 8 5 0 373.37 366.74 29.09 o 9 5 0 26.62 61.99 22.84 o 10 5 0 724.15 643.41 36.19 o 11 5 0 0.16 0.00 83.13 o 12 5 0 89.56 82.23 77.25 o 0 6 0 449.35 457.23 64.00 o 1 6 0 66.36 87.74 31.05 o 2 6 0 5653.19 5675.68 117.94 o 3 6 0 339.47 348.46 39.52 o 4 6 0 1681.56 1554.70 56.27 o 5 6 0 12.81 31.79 42.86 o 6 6 0 1223.92 1184.14 47.52 o 7 6 0 21.44 54.57 35.39 o 8 6 0 3111.97 3177.64 83.02 o 9 6 0 102.68 89.49 28.77 o 10 6 0 73.94 96.59 32.11 o 11 6 0 0.02 0.00 72.16 o 12 6 0 1.60 10.07 147.40 o 1 7 0 276.55 211.61 45.56 o 2 7 0 114.44 76.93 39.58 o 3 7 0 14.12 0.00 40.05 o 4 7 0 1591.64 1454.67 57.96 o 5 7 0 283.27 297.23 40.48 o 6 7 0 7.65 33.91 40.21 o 7 7 0 112.70 130.34 34.70 o 8 7 0 568.44 562.08 38.20 o 9 7 0 173.06 150.52 40.69 o 10 7 0 8.72 18.54 42.39 o 11 7 0 41.21 0.00 156.88 o 0 8 0 648.15 600.92 77.88 o 1 8 0 22.74 0.00 45.51 o 2 8 0 0.24 75.71 51.29 o 3 8 0 235.94 338.24 49.96 o 4 8 0 270.07 253.73 47.68 o 5 8 0 58.93 79.37 45.94 o 6 8 0 510.13 425.34 47.47 o 7 8 0 0.71 23.36 38.73 o 8 8 0 0.29 5.30 47.15 o 9 8 0 17.82 20.13 45.03 o 10 8 0 96.18 159.10 52.82 o 11 8 0 174.73 103.95 91.55 o 1 9 0 180.74 275.40 74.86 o 2 9 0 128.88 164.35 57.86 o 3 9 0 104.58 188.83 58.81 o 4 9 0 228.50 260.35 69.09 o 5 9 0 2.00 56.32 67.34 o 6 9 0 307.88 245.73 65.64 o 7 9 0 39.07 106.33 62.68 o 8 9 0 131.24 115.08 68.13 o 9 9 0 35.19 30.78 50.81 o 10 9 0 54.31 47.68 99.50 o 0 10 0 27.90 0.00 105.06 o 1 10 0 183.53 109.67 56.90 o 2 10 0 124.39 30.25 75.71 o 3 10 0 78.49 29.78 55.74 o 4 10 0 24.67 0.00 78.73 o 5 10 0 46.01 1.06 57.54 o 6 10 0 14.50 0.00 59.23 o 7 10 0 0.57 45.19 55.68 o 8 10 0 59.69 0.00 49.59 o 9 10 0 0.06 54.94 67.55 o 1 11 0 13.98 37.19 62.04 o 2 11 0 4.74 30.78 66.92 o 3 11 0 1.84 41.86 67.29 o 4 11 0 0.25 4.77 63.63 o 5 11 0 101.96 61.62 66.49 o 6 11 0 450.69 387.30 66.12 o 7 11 0 0.06 23.79 69.41 o 8 11 0 22.70 0.00 73.96 o 0 12 0 9.61 221.09 104.75 o 1 12 0 9.04 28.03 88.96 o 2 12 0 68.64 7.36 82.92 o 3 12 0 1.87 9.54 88.32 o 4 12 0 64.02 49.91 58.86 o 5 12 0 2.23 8.95 69.72 o 6 12 0 281.48 468.15 83.66 o 1 13 0 4.50 0.00 91.66 o 2 13 0 10.44 57.33 65.91 o 3 13 0 15.88 306.02 155.45 o -13 1 1 41.51 114.07 115.55 o -12 1 1 87.12 87.31 104.11 o -11 1 1 13.17 0.00 131.87 o -10 1 1 237.94 260.35 86.15 o -8 1 1 112.24 86.89 39.05 o -7 1 1 42.48 41.86 29.78 o -6 1 1 2204.75 2361.03 46.99 o -5 1 1 382.28 377.39 12.50 o -4 1 1 71.60 77.30 7.31 o -3 1 1 934.33 845.17 17.38 o -2 1 1 20093.39 18355.55 305.60 o -1 1 1 1538.93 1402.48 29.30 o 0 1 1 561.49 542.59 21.46 o 1 1 1 137.18 163.77 10.01 o 2 1 1 899.63 854.54 20.19 o 3 1 1 610.41 598.69 15.79 o 4 1 1 6568.51 6497.69 85.35 o 5 1 1 74.43 92.56 9.75 o 6 1 1 37.53 28.03 7.31 o 7 1 1 65.03 59.45 7.47 o 8 1 1 1457.45 1421.50 32.95 o 10 1 1 973.69 1176.25 123.13 o 12 1 1 731.99 1286.08 151.90 o 13 1 1 5.11 45.19 175.74 o -13 2 1 32.76 0.00 113.91 o -12 2 1 354.62 401.92 111.69 o -11 2 1 16.96 19.55 99.50 o -8 2 1 1358.55 1304.31 36.56 o -7 2 1 170.99 169.75 10.81 o -6 2 1 1987.05 2085.52 37.83 o -5 2 1 365.41 360.59 15.74 o -4 2 1 2368.25 2421.80 47.58 o -3 2 1 1192.58 1227.32 32.27 o -1 2 1 683.02 596.42 26.97 o 0 2 1 25744.64 25151.58 416.17 o 1 2 1 5815.37 5334.16 97.49 o 2 2 1 92869.88 89442.85 2960.09 o 3 2 1 76.83 71.37 16.32 o 4 2 1 1183.14 1162.10 29.83 o 5 2 1 49.27 71.00 12.82 o 6 2 1 9.67 19.55 12.61 o 7 2 1 31.93 34.97 11.18 o 8 2 1 0.22 1.59 9.06 o 9 2 1 31.90 25.86 15.47 o 10 2 1 186.08 99.82 91.50 o 11 2 1 0.01 0.00 138.28 o 12 2 1 23.20 0.00 79.90 o 13 2 1 26.72 232.91 178.44 o -13 3 1 0.26 0.00 165.14 o -12 3 1 37.28 34.44 155.34 o -11 3 1 12.50 192.64 101.62 o -10 3 1 148.88 146.60 21.19 o -9 3 1 0.85 10.07 9.48 o -8 3 1 120.65 89.91 13.99 o -7 3 1 62.02 75.71 15.21 o -6 3 1 334.73 345.02 19.66 o -5 3 1 98.32 99.82 15.15 o -4 3 1 18386.43 18075.97 321.86 o -3 3 1 151.42 149.94 21.99 o -2 3 1 20981.46 19895.94 305.18 o -1 3 1 885.08 861.27 39.15 o 0 3 1 550.13 606.59 39.68 o 1 3 1 348.49 376.49 29.46 o 2 3 1 42502.74 41047.77 792.77 o 3 3 1 100.71 81.43 24.90 o 4 3 1 13381.56 13506.34 272.86 o 5 3 1 220.74 235.72 20.50 o 6 3 1 700.83 669.37 27.39 o 7 3 1 12.21 23.79 13.25 o 8 3 1 281.67 261.09 19.34 o 9 3 1 13.08 29.78 12.82 o 10 3 1 239.85 242.82 29.40 o 11 3 1 24.74 7.36 97.80 o 12 3 1 113.20 10.07 113.01 o 13 3 1 13.92 153.91 125.09 o -13 4 1 7.12 29.78 131.61 o -12 4 1 116.90 98.86 88.37 o -11 4 1 18.73 0.00 75.82 o -10 4 1 661.43 657.50 28.35 o -9 4 1 36.84 75.29 19.55 o -8 4 1 224.45 188.83 21.51 o -7 4 1 57.16 27.07 17.96 o -6 4 1 1901.04 2004.30 45.35 o -5 4 1 12.53 0.00 24.95 o -4 4 1 1633.72 1556.50 49.06 o -3 4 1 265.05 242.82 25.11 o -2 4 1 1482.65 1437.18 45.35 o -1 4 1 84.70 41.22 27.50 o 0 4 1 18045.05 17829.23 307.35 o 1 4 1 3186.79 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61.51 o 7 10 1 37.45 0.00 60.08 o 8 10 1 317.41 273.92 67.02 o 9 10 1 49.78 64.16 67.87 o -8 11 1 17.55 0.00 67.45 o -7 11 1 27.41 37.19 74.70 o -6 11 1 72.91 0.00 55.58 o -5 11 1 125.39 115.55 60.88 o -4 11 1 150.10 121.54 60.93 o -3 11 1 3.41 97.49 78.63 o -2 11 1 39.52 156.19 76.51 o -1 11 1 6.06 0.00 65.96 o 0 11 1 504.57 466.13 74.55 o 1 11 1 11.82 0.00 63.47 o 2 11 1 84.74 164.99 71.53 o 3 11 1 46.47 36.08 61.14 o 4 11 1 150.61 156.77 85.30 o 5 11 1 155.40 36.08 73.27 o 6 11 1 31.57 0.00 74.33 o 7 11 1 22.37 91.71 72.74 o 8 11 1 31.93 0.00 61.94 o -6 12 1 16.48 0.00 90.02 o -5 12 1 4.34 130.34 88.32 o -4 12 1 12.25 39.79 87.95 o -3 12 1 182.56 197.15 74.97 o -2 12 1 8.31 0.00 61.67 o -1 12 1 23.26 19.13 60.98 o 0 12 1 2.37 22.68 70.41 o 1 12 1 1.90 156.19 81.70 o 2 12 1 15.66 16.95 76.82 o 3 12 1 67.10 21.62 75.13 o 4 12 1 31.92 0.00 68.24 o 5 12 1 11.01 23.79 86.25 o 6 12 1 223.99 339.08 71.21 o -3 13 1 6.88 85.19 74.81 o -2 13 1 25.81 32.85 91.02 o -1 13 1 24.56 0.00 82.17 o 0 13 1 91.30 108.72 70.57 o 1 13 1 7.29 45.46 77.94 o 2 13 1 59.89 0.00 86.41 o 3 13 1 54.65 269.36 75.55 o -13 0 2 12.49 0.00 122.86 o -12 0 2 192.92 298.02 146.23 o -11 0 2 128.41 23.36 95.47 o -8 0 2 190.76 208.96 53.88 o -7 0 2 153.80 225.23 44.93 o -6 0 2 433.39 426.29 46.57 o -5 0 2 1631.66 1574.73 76.72 o -4 0 2 43.23 23.79 28.08 o -3 0 2 829.35 808.08 23.58 o -2 0 2 3934.11 3670.26 64.16 o -1 0 2 3387.04 2742.13 48.21 o 1 0 2 218.96 240.70 9.27 o 2 0 2 121.99 114.07 8.37 o 3 0 2 225.81 203.03 12.45 o 4 0 2 47.24 43.34 10.01 o 5 0 2 2331.40 2254.91 52.45 o 6 0 2 2436.03 2618.20 54.20 o 7 0 2 32.34 57.33 11.50 o 8 0 2 2250.99 2115.03 101.62 o 12 0 2 17.84 0.00 164.61 o 13 0 2 6.30 40.64 124.14 o -13 1 2 1.19 0.00 117.99 o -8 1 2 1403.74 1325.98 82.12 o -7 1 2 1021.07 972.75 64.58 o -6 1 2 7.82 10.07 6.41 o -5 1 2 5.91 3.13 8.42 o -4 1 2 6093.92 6331.75 87.90 o -3 1 2 210.06 194.55 10.91 o -2 1 2 469.11 369.39 12.40 o -1 1 2 106.45 123.08 8.69 o 0 1 2 383.57 373.84 18.70 o 1 1 2 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