#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017245.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_2017245_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 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.493 _cell_angle_gamma 90.000 _cell_length_a 10.5210 _cell_length_b 19.7690 _cell_length_c 9.0560 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.8396 _[local]_cod_data_source_file gg3195Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound X' _shelx_refln_list_code 4 _shelx_f_calc_maximum 180.32 _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' 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 23307.41 23986.38 577.34 o 4 0 0 752.21 746.58 31.16 o 6 0 0 1025.73 1038.79 54.11 o 8 0 0 39.06 36.70 30.27 o 10 0 0 56.69 55.26 52.21 o 1 1 0 5084.44 4839.79 120.59 o 3 1 0 10565.02 10178.44 183.43 o 5 1 0 520.45 539.98 23.55 o 7 1 0 118.05 132.97 21.89 o 9 1 0 34.70 0.00 26.49 o 11 1 0 12.91 0.00 47.81 o 0 2 0 11250.39 12343.46 424.78 o 2 2 0 2753.26 2568.59 51.78 o 4 2 0 1504.18 1469.83 35.27 o 6 2 0 325.75 316.32 22.51 o 8 2 0 121.59 120.51 22.22 o 10 2 0 6.69 0.00 33.60 o 1 3 0 7431.52 7004.88 111.92 o 3 3 0 3289.04 3147.27 64.37 o 5 3 0 244.04 234.57 17.45 o 7 3 0 103.13 125.06 22.99 o 9 3 0 3.09 5.25 25.04 o 11 3 0 17.65 0.00 46.81 o 0 4 0 109.88 88.03 15.15 o 2 4 0 1507.40 1524.10 28.53 o 4 4 0 1130.14 1118.19 27.55 o 6 4 0 93.81 92.81 18.59 o 8 4 0 110.07 119.48 26.27 o 10 4 0 101.88 56.92 31.27 o 1 5 0 418.14 391.21 16.28 o 3 5 0 230.46 216.56 11.64 o 5 5 0 195.61 188.57 15.22 o 7 5 0 108.74 114.67 18.64 o 9 5 0 223.40 250.76 23.55 o 11 5 0 8.43 23.74 28.52 o 0 6 0 73.98 52.73 19.29 o 2 6 0 1079.26 1066.61 24.86 o 4 6 0 2159.08 2221.80 46.37 o 6 6 0 21.22 22.52 12.76 o 8 6 0 200.12 175.33 20.52 o 10 6 0 16.54 22.21 25.04 o 1 7 0 639.23 619.92 23.66 o 3 7 0 599.00 570.81 18.93 o 5 7 0 153.70 135.57 14.74 o 7 7 0 153.52 167.03 17.59 o 9 7 0 184.14 157.75 25.02 o 11 7 0 25.01 66.09 53.76 o 0 8 0 1682.09 1710.25 93.20 o 2 8 0 1439.52 1465.26 34.00 o 4 8 0 65.93 64.30 10.91 o 6 8 0 42.07 50.21 14.34 o 8 8 0 90.16 85.62 17.56 o 10 8 0 46.17 93.39 28.75 o 1 9 0 159.65 158.59 14.34 o 3 9 0 248.13 251.84 14.57 o 5 9 0 119.70 114.68 15.24 o 7 9 0 501.77 464.50 22.51 o 9 9 0 9.94 37.47 19.94 o 0 10 0 2030.72 2023.66 92.78 o 2 10 0 2273.06 2487.90 55.41 o 4 10 0 39.03 33.70 13.41 o 6 10 0 447.61 419.91 20.11 o 8 10 0 48.82 52.24 14.41 o 10 10 0 2.16 0.00 26.27 o 1 11 0 1101.97 1193.73 37.22 o 3 11 0 66.17 69.23 13.44 o 5 11 0 134.83 153.82 21.97 o 7 11 0 31.27 21.76 15.49 o 9 11 0 39.24 51.56 19.54 o 0 12 0 719.04 681.55 47.12 o 2 12 0 771.44 832.09 27.40 o 4 12 0 159.98 177.83 17.72 o 6 12 0 113.13 103.44 21.87 o 8 12 0 111.08 121.55 29.30 o 10 12 0 24.37 49.31 72.42 o 1 13 0 75.53 68.71 21.24 o 3 13 0 91.33 117.75 17.51 o 5 13 0 355.45 373.20 30.57 o 7 13 0 21.46 15.26 28.54 o 9 13 0 9.03 6.00 39.55 o 0 14 0 21.56 17.31 27.24 o 2 14 0 354.37 328.22 20.63 o 4 14 0 131.28 123.66 19.34 o 6 14 0 73.70 50.44 30.32 o 8 14 0 20.02 20.04 32.27 o 1 15 0 82.71 95.88 21.99 o 3 15 0 146.63 142.26 18.87 o 5 15 0 22.30 25.94 19.16 o 7 15 0 23.10 39.83 32.75 o 0 16 0 89.90 37.28 33.60 o 2 16 0 628.15 593.24 30.83 o 4 16 0 31.25 28.74 16.46 o 6 16 0 61.16 22.97 44.28 o 8 16 0 27.97 0.00 49.48 o 1 17 0 19.00 28.07 31.85 o 3 17 0 154.74 166.20 22.85 o 5 17 0 14.36 38.83 23.27 o 7 17 0 3.37 0.00 50.33 o 0 18 0 39.03 93.69 45.63 o 2 18 0 416.43 408.24 27.49 o 4 18 0 62.82 67.90 23.72 o 6 18 0 8.81 0.00 33.20 o 1 19 0 112.13 151.05 29.15 o 3 19 0 29.24 32.60 24.39 o 5 19 0 3.56 0.00 26.02 o 0 20 0 30.39 38.83 37.65 o 2 20 0 75.08 83.29 23.39 o 4 20 0 28.92 29.95 27.02 o 1 21 0 8.13 0.00 33.12 o 3 21 0 6.85 0.00 23.97 o 0 22 0 7.89 19.19 40.20 o 2 22 0 18.55 0.25 27.34 o 4 22 0 6.24 46.68 35.67 o 1 23 0 31.05 1.25 26.37 o -11 1 1 4.41 0.00 28.97 o -9 1 1 0.42 0.00 26.54 o -7 1 1 111.73 108.00 21.37 o -5 1 1 94.45 99.94 18.97 o -3 1 1 760.50 717.49 24.62 o -1 1 1 2164.88 2039.90 33.27 o 1 1 1 4675.15 4273.00 67.44 o 3 1 1 1031.69 1073.59 27.01 o 5 1 1 464.41 479.12 21.47 o 7 1 1 21.82 18.51 19.74 o 9 1 1 37.79 39.23 25.97 o 11 1 1 14.13 19.76 37.55 o -10 2 1 36.27 90.06 35.72 o -8 2 1 165.79 179.53 23.32 o -6 2 1 448.47 497.96 26.12 o -4 2 1 790.60 800.53 25.10 o -2 2 1 2216.27 2112.65 45.42 o 0 2 1 1033.85 903.04 19.11 o 2 2 1 18632.06 18953.10 287.58 o 4 2 1 554.14 573.74 20.48 o 6 2 1 267.64 264.01 23.13 o 8 2 1 59.92 88.87 27.45 o 10 2 1 91.09 41.86 35.83 o -11 3 1 4.91 16.26 32.02 o -9 3 1 29.58 47.56 28.79 o -7 3 1 646.82 688.73 35.73 o -5 3 1 399.63 431.15 19.71 o -3 3 1 1516.47 1454.19 33.90 o -1 3 1 5602.74 5032.15 94.03 o 1 3 1 19088.71 20159.79 304.43 o 3 3 1 1013.17 983.75 22.86 o 5 3 1 382.94 410.30 22.44 o 7 3 1 141.42 148.74 25.47 o 9 3 1 34.51 46.26 27.97 o 11 3 1 8.75 18.79 40.58 o -10 4 1 181.68 183.77 34.31 o -8 4 1 204.40 190.30 27.50 o -6 4 1 8.27 0.00 15.74 o -4 4 1 1134.18 1149.40 31.18 o -2 4 1 1586.92 1486.83 36.75 o 0 4 1 8356.17 8493.19 176.73 o 2 4 1 5453.12 5342.19 81.95 o 4 4 1 366.20 388.20 14.98 o 6 4 1 188.96 223.01 20.80 o 8 4 1 33.44 51.79 25.49 o 10 4 1 73.00 106.68 34.63 o -11 5 1 4.66 0.00 33.55 o -9 5 1 51.45 26.74 25.04 o -7 5 1 232.49 253.79 25.20 o -5 5 1 30.63 27.57 10.46 o -3 5 1 2143.94 2040.22 47.35 o -1 5 1 2771.29 2778.68 72.26 o 1 5 1 2729.28 2497.77 46.17 o 3 5 1 3461.43 3226.34 57.85 o 5 5 1 484.88 431.82 19.09 o 7 5 1 425.54 441.57 25.26 o 9 5 1 200.52 198.22 24.95 o -10 6 1 68.44 71.08 22.67 o -8 6 1 277.01 273.32 21.98 o -6 6 1 624.68 612.87 21.95 o -4 6 1 29.82 34.80 5.98 o -2 6 1 426.02 458.13 17.62 o 0 6 1 3827.21 3539.99 106.37 o 2 6 1 2187.68 2212.25 40.35 o 4 6 1 807.07 789.13 22.24 o 6 6 1 10.67 32.25 17.96 o 8 6 1 67.57 67.65 21.59 o 10 6 1 29.32 18.79 24.54 o -11 7 1 2.08 2.50 24.52 o -9 7 1 60.65 52.01 16.44 o -7 7 1 15.12 23.74 14.03 o -5 7 1 54.89 45.19 8.51 o -3 7 1 4029.40 4098.33 73.43 o -1 7 1 1758.99 1684.20 46.91 o 1 7 1 1387.85 1451.41 35.04 o 3 7 1 1495.43 1570.93 31.42 o 5 7 1 89.97 94.96 14.19 o 7 7 1 20.95 0.00 18.49 o 9 7 1 125.73 100.58 23.79 o -10 8 1 18.16 0.00 20.44 o -8 8 1 360.87 368.94 22.48 o -6 8 1 317.68 349.75 16.57 o -4 8 1 643.01 661.01 23.61 o -2 8 1 2782.05 2924.16 79.08 o 0 8 1 84.09 106.70 13.39 o 2 8 1 162.47 140.04 13.12 o 4 8 1 274.29 269.72 15.60 o 6 8 1 304.54 286.07 19.80 o 8 8 1 98.64 75.14 20.84 o 10 8 1 7.29 0.00 33.82 o -11 9 1 10.51 105.04 112.17 o -9 9 1 27.04 27.07 15.49 o -7 9 1 9.66 0.00 12.28 o -5 9 1 94.53 102.16 21.09 o -3 9 1 286.05 307.94 13.32 o -1 9 1 281.34 267.20 17.08 o 1 9 1 241.32 271.31 14.07 o 3 9 1 1619.28 1734.17 44.88 o 5 9 1 661.21 662.39 22.82 o 7 9 1 117.05 94.03 19.02 o 9 9 1 18.72 50.88 23.24 o -10 10 1 11.59 0.00 16.74 o -8 10 1 243.88 256.83 18.77 o -6 10 1 203.03 198.24 25.40 o -4 10 1 467.40 472.14 16.51 o -2 10 1 235.23 236.99 23.88 o 0 10 1 290.81 323.12 23.89 o 2 10 1 94.00 117.76 14.41 o 4 10 1 378.27 399.41 21.51 o 6 10 1 83.38 71.61 14.99 o 8 10 1 34.61 34.80 20.34 o 10 10 1 16.86 42.88 62.14 o -9 11 1 64.91 84.74 29.12 o -7 11 1 196.57 148.75 28.18 o -5 11 1 367.10 375.70 24.54 o -3 11 1 94.96 99.94 12.34 o -1 11 1 158.06 166.65 19.20 o 1 11 1 69.11 60.07 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25.47 17.56 o -3 15 1 105.20 105.06 17.51 o -1 15 1 775.21 754.28 40.87 o 1 15 1 195.08 189.00 19.57 o 3 15 1 100.23 96.81 20.54 o 5 15 1 58.79 84.46 20.06 o 7 15 1 24.79 75.40 33.80 o -8 16 1 43.46 0.00 42.53 o -6 16 1 188.02 209.05 33.86 o -4 16 1 6.58 10.01 17.51 o -2 16 1 42.06 64.82 25.72 o 0 16 1 243.72 245.80 39.19 o 2 16 1 192.84 207.23 21.87 o 4 16 1 38.78 37.28 22.02 o 6 16 1 18.83 66.87 31.30 o 8 16 1 3.75 0.00 77.65 o -7 17 1 4.96 5.78 35.37 o -5 17 1 1.18 14.28 19.74 o -3 17 1 59.93 66.35 17.26 o -1 17 1 391.83 349.18 28.97 o 1 17 1 177.23 203.60 24.82 o 3 17 1 19.94 12.56 17.59 o 5 17 1 2.60 10.71 24.44 o 7 17 1 26.98 27.74 43.33 o -6 18 1 13.45 62.29 40.20 o -4 18 1 33.62 54.34 18.19 o -2 18 1 20.93 6.48 25.69 o 0 18 1 156.98 167.85 37.31 o 2 18 1 101.69 81.29 20.24 o 4 18 1 86.48 67.90 22.94 o 6 18 1 0.53 35.92 39.83 o -5 19 1 35.12 31.70 20.31 o -3 19 1 17.82 0.00 21.69 o -1 19 1 49.19 32.77 32.60 o 1 19 1 137.06 175.70 24.32 o 3 19 1 211.74 221.59 28.25 o 5 19 1 6.92 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1105.11 o 3 1 2 2498.60 2403.53 51.41 o 5 1 2 91.89 120.85 15.99 o 7 1 2 160.35 150.69 19.42 o 9 1 2 48.13 90.96 29.87 o -12 2 2 31.69 36.70 47.53 o -10 2 2 11.44 13.81 29.04 o -8 2 2 248.84 276.47 29.46 o -6 2 2 314.32 316.88 25.34 o -4 2 2 356.33 363.75 18.11 o -2 2 2 1715.28 1568.05 26.43 o 0 2 2 19493.88 20188.59 346.45 o 2 2 2 888.08 879.96 19.74 o 4 2 2 977.62 955.93 28.40 o 6 2 2 164.62 155.38 20.12 o 8 2 2 33.21 70.00 23.82 o 10 2 2 6.02 24.04 36.75 o -11 3 2 17.57 47.98 33.52 o -9 3 2 439.10 515.56 37.35 o -7 3 2 357.66 328.24 23.51 o -5 3 2 1627.64 1759.32 45.24 o -3 3 2 326.79 303.70 11.02 o -1 3 2 5407.68 5134.79 85.19 o 1 3 2 6297.85 6088.81 102.73 o 3 3 2 684.25 662.93 19.56 o 5 3 2 57.16 59.35 12.66 o 7 3 2 91.88 90.37 21.04 o 9 3 2 4.42 9.03 23.29 o -12 4 2 27.61 71.87 48.81 o -10 4 2 37.39 21.46 27.99 o -8 4 2 209.63 148.01 28.11 o -6 4 2 421.62 445.69 27.40 o -4 4 2 409.24 422.10 12.35 o -2 4 2 100.06 109.02 10.91 o 0 4 2 3982.51 3773.65 72.62 o 2 4 2 53.78 46.69 7.56 o 4 4 2 1979.00 2024.64 44.25 o 6 4 2 15.69 10.51 14.26 o 8 4 2 57.95 69.23 21.84 o 10 4 2 35.17 24.19 44.51 o -11 5 2 27.12 64.82 38.70 o -9 5 2 149.54 226.31 38.08 o -7 5 2 0.28 0.00 28.39 o -5 5 2 951.14 983.53 25.84 o -3 5 2 1382.78 1357.43 36.22 o -1 5 2 525.63 510.68 17.18 o 1 5 2 1988.77 1940.98 37.78 o 3 5 2 468.03 480.56 15.96 o 5 5 2 849.14 879.37 26.30 o 7 5 2 62.07 52.94 19.34 o 9 5 2 7.96 7.48 24.24 o -10 6 2 110.67 122.25 21.34 o -8 6 2 19.56 27.07 13.98 o -6 6 2 96.42 94.96 8.63 o -4 6 2 182.41 182.55 19.67 o -2 6 2 722.57 757.87 22.68 o 0 6 2 1358.25 1362.27 39.80 o 2 6 2 5691.91 5630.11 98.24 o 4 6 2 712.23 729.43 23.93 o 6 6 2 168.30 219.24 20.62 o 8 6 2 106.86 119.82 23.19 o 10 6 2 17.82 0.00 69.15 o -11 7 2 8.13 0.00 20.49 o -9 7 2 81.02 61.80 16.41 o -7 7 2 176.27 168.67 12.34 o -5 7 2 288.14 299.07 20.80 o -3 7 2 2065.16 2262.84 54.37 o -1 7 2 390.81 411.13 20.54 o 1 7 2 970.37 1047.69 22.57 o 3 7 2 155.56 157.77 11.91 o 5 7 2 680.65 715.58 24.55 o 7 7 2 46.37 22.22 17.44 o 9 7 2 21.70 24.99 23.72 o -10 8 2 22.86 33.70 16.71 o -8 8 2 414.11 405.08 19.10 o -6 8 2 27.48 37.28 22.79 o -4 8 2 491.39 553.94 24.58 o -2 8 2 137.12 151.49 13.64 o 0 8 2 976.30 997.98 31.02 o 2 8 2 1120.88 1117.45 25.43 o 4 8 2 515.04 525.89 21.04 o 6 8 2 251.37 268.63 22.83 o 8 8 2 4.31 0.00 17.51 o -11 9 2 6.13 23.26 43.48 o -9 9 2 39.04 17.56 32.35 o -7 9 2 319.95 314.56 29.19 o -5 9 2 322.38 348.00 24.21 o -3 9 2 382.55 415.46 20.01 o -1 9 2 2901.31 2982.55 74.63 o 1 9 2 904.08 990.36 26.92 o 3 9 2 1775.21 1841.43 39.45 o 5 9 2 247.70 265.53 18.05 o 7 9 2 79.04 74.86 17.79 o 9 9 2 8.07 17.56 23.87 o -10 10 2 20.05 10.21 38.70 o -8 10 2 99.80 134.06 26.00 o -6 10 2 92.43 110.64 24.62 o -4 10 2 58.93 64.58 7.88 o -2 10 2 35.28 63.80 19.71 o 0 10 2 319.66 348.04 17.70 o 2 10 2 202.06 186.84 16.44 o 4 10 2 137.97 114.68 16.59 o 6 10 2 344.28 329.32 21.83 o 8 10 2 11.37 4.98 20.46 o -9 11 2 15.76 0.00 32.80 o -7 11 2 429.03 452.91 40.41 o -5 11 2 42.31 39.83 21.97 o -3 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