#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/18/2201823.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_2201823_Fobs loop_ _publ_author_name 'Simon, Monika' 'Csunderlik, Carol' 'Jones, Peter G.' 'Neda, Ion' 'Fischer, Axel K.' _publ_section_title ; Bis(p-nitrophenyl) carbonate--benzene (3/1) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o691 _journal_page_last o692 _journal_volume 59 _journal_year 2003 _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 111.618 _cell_angle_gamma 90.000 _cell_length_a 21.0743 _cell_length_b 8.4949 _cell_length_c 25.8281 _exptl_crystal_F_000 2040.00 _reflns_d_resolution_high 0.7999 _[local]_cod_data_source_file bt6263Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' necarp in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 338.17 _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 3971.16 3581.07 146.59 o 3 0 0 11518.28 11039.31 74.02 o 4 0 0 1001.22 923.18 16.63 o 5 0 0 2400.39 2466.36 28.72 o 6 0 0 30463.13 29907.31 667.38 o 7 0 0 39742.84 38460.72 229.19 o 8 0 0 1234.56 1217.51 33.56 o 9 0 0 844.73 861.68 32.18 o 10 0 0 20284.99 20860.87 480.21 o 11 0 0 6793.78 6768.32 82.52 o 12 0 0 201.23 196.82 21.85 o 13 0 0 1042.39 960.55 39.57 o 14 0 0 13741.30 14372.22 186.91 o 15 0 0 341.69 408.92 68.98 o 16 0 0 661.78 721.98 88.66 o 17 0 0 454.04 585.22 82.16 o 18 0 0 429.41 423.12 80.96 o 19 0 0 1.60 -28.24 53.06 o 20 0 0 25.19 11.30 52.72 o 21 0 0 4.84 60.76 66.41 o 22 0 0 93.86 25.68 68.30 o 23 0 0 382.84 379.65 93.80 o 24 0 0 107.45 100.47 78.22 o 1 1 0 1867.66 1676.94 18.50 o 2 1 0 154.10 170.34 8.09 o 3 1 0 714.33 701.06 14.74 o 4 1 0 16619.54 16101.81 235.43 o 5 1 0 2450.56 2393.85 44.84 o 6 1 0 11360.01 11154.26 153.23 o 7 1 0 11.28 17.77 11.77 o 8 1 0 1428.13 1395.10 35.76 o 9 1 0 2214.61 2206.50 44.84 o 10 1 0 51.19 42.31 15.63 o 11 1 0 330.79 332.17 25.54 o 12 1 0 13.64 20.35 17.25 o 13 1 0 2167.02 1779.40 370.74 o 14 1 0 296.46 356.19 30.03 o 15 1 0 32.13 12.80 21.29 o 16 1 0 130.13 155.54 42.89 o 17 1 0 201.31 230.38 46.47 o 18 1 0 23.61 -8.67 34.46 o 19 1 0 98.67 52.37 39.81 o 20 1 0 4.17 -11.46 37.06 o 21 1 0 24.54 101.88 47.69 o 22 1 0 0.39 -10.08 42.12 o 23 1 0 130.28 91.84 53.44 o 24 1 0 0.03 -18.88 49.15 o 0 2 0 106989.43 99090.94 666.70 o 1 2 0 1987.36 1899.94 33.49 o 2 2 0 3755.24 3547.74 42.67 o 3 2 0 49975.66 49227.54 925.12 o 4 2 0 11311.06 11061.31 113.85 o 5 2 0 70.39 70.49 10.49 o 6 2 0 1472.73 1409.32 26.52 o 7 2 0 10042.32 10205.27 87.46 o 8 2 0 4506.84 4675.27 93.42 o 9 2 0 1884.58 1930.82 46.26 o 10 2 0 49.77 43.50 17.90 o 11 2 0 357.69 406.03 30.68 o 12 2 0 763.52 687.13 58.00 o 13 2 0 3.28 1.68 19.33 o 14 2 0 35.26 30.76 22.19 o 15 2 0 10.33 15.32 23.19 o 16 2 0 282.98 315.72 34.73 o 17 2 0 368.14 331.42 51.69 o 18 2 0 197.06 222.92 48.03 o 19 2 0 10.48 -21.86 36.16 o 20 2 0 68.34 114.59 47.49 o 21 2 0 4.39 -11.35 40.64 o 22 2 0 172.77 205.42 57.07 o 23 2 0 327.65 359.66 67.58 o 24 2 0 82.36 18.12 52.47 o 1 3 0 5418.57 5222.74 78.05 o 2 3 0 2111.71 2057.06 39.40 o 3 3 0 3315.46 3299.90 63.93 o 4 3 0 1903.53 1855.34 38.28 o 5 3 0 3860.08 3966.50 54.42 o 6 3 0 3765.25 3712.15 232.42 o 7 3 0 19582.94 19477.76 856.11 o 8 3 0 24238.18 25942.67 325.48 o 9 3 0 6587.62 6684.80 207.29 o 10 3 0 7778.66 7618.55 115.13 o 11 3 0 1071.61 1074.95 24.51 o 12 3 0 395.62 417.92 34.83 o 13 3 0 19.01 7.21 22.06 o 14 3 0 36.16 39.25 24.56 o 15 3 0 51.71 50.15 26.73 o 16 3 0 1563.00 1559.37 59.03 o 17 3 0 393.19 371.74 38.56 o 18 3 0 100.04 89.96 40.45 o 19 3 0 0.15 7.14 38.79 o 20 3 0 6.95 -35.06 43.82 o 21 3 0 86.33 96.05 50.05 o 22 3 0 9.26 -21.72 42.23 o 23 3 0 12.81 -22.84 49.37 o 0 4 0 209.19 254.70 39.03 o 1 4 0 46.47 52.97 20.51 o 2 4 0 1413.67 1426.77 50.15 o 3 4 0 80.21 35.15 19.47 o 4 4 0 4100.86 4184.14 101.56 o 5 4 0 3349.82 3320.61 57.34 o 6 4 0 454.14 480.17 26.32 o 7 4 0 2667.24 2747.28 47.87 o 8 4 0 1895.03 1940.01 61.86 o 9 4 0 1391.65 1462.41 38.54 o 10 4 0 515.97 499.03 28.43 o 11 4 0 93.07 125.40 19.80 o 12 4 0 5.10 7.54 22.43 o 13 4 0 701.07 658.43 44.29 o 14 4 0 318.98 303.28 36.83 o 15 4 0 250.46 226.44 35.23 o 16 4 0 21.59 15.83 27.13 o 17 4 0 2564.57 2472.59 75.40 o 18 4 0 119.01 103.39 42.07 o 19 4 0 21.31 3.46 43.39 o 20 4 0 280.27 309.93 56.32 o 21 4 0 83.77 63.95 49.67 o 22 4 0 2.93 -20.68 44.36 o 1 5 0 14.50 9.77 20.63 o 2 5 0 2423.13 2442.72 69.43 o 3 5 0 398.60 471.23 39.16 o 4 5 0 238.27 301.63 43.02 o 5 5 0 229.12 267.64 26.72 o 6 5 0 694.17 898.96 105.22 o 7 5 0 1034.77 1135.66 37.90 o 8 5 0 269.53 273.99 25.32 o 9 5 0 14.41 0.89 16.58 o 10 5 0 446.66 438.40 30.44 o 11 5 0 44.26 56.42 27.04 o 12 5 0 741.18 752.94 47.98 o 13 5 0 2214.78 2217.79 69.12 o 14 5 0 117.57 94.79 30.23 o 15 5 0 518.68 458.07 44.90 o 16 5 0 279.31 253.13 38.66 o 17 5 0 253.44 207.25 39.11 o 18 5 0 93.47 63.71 34.67 o 19 5 0 13.36 19.42 43.66 o 20 5 0 134.78 145.88 54.95 o 21 5 0 5.61 -42.38 42.38 o 0 6 0 4916.48 4884.93 147.55 o 1 6 0 70.53 23.01 26.26 o 2 6 0 3.50 -15.20 28.16 o 3 6 0 16.08 9.70 26.29 o 4 6 0 127.04 121.21 30.36 o 5 6 0 35.21 30.12 28.01 o 6 6 0 16.10 19.80 21.73 o 7 6 0 21.36 3.66 18.92 o 8 6 0 2417.90 2375.59 56.10 o 9 6 0 50.61 33.61 21.03 o 10 6 0 417.99 435.65 33.09 o 11 6 0 417.67 401.48 40.96 o 12 6 0 213.85 182.84 33.23 o 13 6 0 27.56 20.64 27.72 o 14 6 0 132.72 125.26 33.77 o 15 6 0 197.88 175.06 36.92 o 16 6 0 1.22 18.38 31.55 o 17 6 0 91.41 40.13 35.28 o 18 6 0 1133.72 1130.10 65.88 o 19 6 0 96.17 76.40 48.15 o 20 6 0 24.03 46.90 47.66 o 1 7 0 8.64 -14.99 27.83 o 2 7 0 226.26 218.46 39.38 o 3 7 0 9.21 -10.28 28.57 o 4 7 0 275.65 243.90 40.84 o 5 7 0 31.11 4.51 31.88 o 6 7 0 1374.41 1471.01 106.47 o 7 7 0 300.57 386.25 38.43 o 8 7 0 865.14 900.57 43.19 o 9 7 0 368.11 331.91 32.35 o 10 7 0 1502.11 1542.02 63.62 o 11 7 0 377.39 425.29 44.61 o 12 7 0 81.63 69.64 32.24 o 13 7 0 877.25 857.20 56.24 o 14 7 0 0.64 -26.23 29.66 o 15 7 0 4.27 3.81 44.09 o 16 7 0 404.85 373.05 49.36 o 17 7 0 885.82 876.28 80.05 o 18 7 0 36.05 18.51 36.67 o 0 8 0 924.48 908.90 89.69 o 1 8 0 1513.09 1449.84 128.63 o 2 8 0 1062.27 1126.25 66.93 o 3 8 0 528.02 580.94 80.28 o 4 8 0 1044.66 1091.02 91.75 o 5 8 0 1373.74 1305.58 72.86 o 6 8 0 1254.71 1224.45 72.09 o 7 8 0 121.58 133.04 40.97 o 8 8 0 12.84 42.82 29.22 o 9 8 0 54.24 23.28 39.15 o 10 8 0 394.80 424.36 57.50 o 11 8 0 725.68 733.62 57.02 o 12 8 0 1.88 24.42 32.98 o 13 8 0 204.29 213.02 52.70 o 14 8 0 24.32 14.33 42.12 o 15 8 0 12.68 7.73 69.07 o 16 8 0 249.97 275.23 61.61 o 1 9 0 14.57 -2.73 35.27 o 2 9 0 13.06 -20.83 34.80 o 3 9 0 878.35 904.79 76.77 o 4 9 0 11.81 -15.75 37.63 o 5 9 0 191.96 166.06 45.21 o 6 9 0 235.07 210.52 49.01 o 7 9 0 299.44 337.45 43.99 o 8 9 0 191.48 214.24 54.00 o 9 9 0 6.55 41.86 43.20 o 10 9 0 458.29 432.06 61.90 o 11 9 0 0.31 42.15 44.21 o 12 9 0 12.54 -5.94 58.20 o 13 9 0 94.47 22.25 67.95 o 0 10 0 4.43 5.65 61.96 o 1 10 0 542.63 590.49 68.92 o 2 10 0 333.10 260.72 56.98 o 3 10 0 238.50 285.53 56.75 o 4 10 0 13.89 -3.32 46.90 o 5 10 0 13.21 -21.09 43.71 o 6 10 0 2.77 -10.48 44.96 o 7 10 0 5.00 -17.45 45.31 o 8 10 0 9.18 15.14 46.11 o -24 1 1 165.93 141.63 58.23 o -23 1 1 6.88 -45.33 49.25 o -22 1 1 168.19 231.75 55.92 o -21 1 1 249.51 267.78 54.61 o -20 1 1 415.57 437.81 59.87 o -19 1 1 20.06 8.28 36.52 o -18 1 1 2.87 -10.32 34.00 o -17 1 1 44.80 41.74 37.63 o -16 1 1 528.45 523.35 55.20 o -15 1 1 268.56 303.18 30.28 o -14 1 1 210.30 220.34 26.39 o -13 1 1 594.76 593.82 24.16 o -12 1 1 1290.29 1369.69 29.84 o -11 1 1 414.31 399.40 28.22 o -10 1 1 1.33 21.14 10.77 o -9 1 1 4828.92 4706.00 46.32 o -8 1 1 31.50 60.30 16.97 o -7 1 1 1176.12 1184.30 35.55 o -6 1 1 4607.81 4218.99 115.43 o -5 1 1 6026.11 5800.20 42.95 o -4 1 1 121.70 127.52 8.51 o -3 1 1 580.17 581.83 12.34 o -2 1 1 15957.75 15422.04 199.23 o -1 1 1 1057.90 1010.43 21.06 o 0 1 1 986.17 924.47 19.06 o 1 1 1 570.66 536.96 11.03 o 3 1 1 7341.22 7087.52 91.18 o 4 1 1 8.31 3.50 11.10 o 5 1 1 101481.48 102718.50 2363.25 o 6 1 1 5155.81 4862.89 73.02 o 7 1 1 288.48 325.95 31.18 o 8 1 1 5083.27 4812.38 91.05 o 9 1 1 63.96 50.72 15.80 o 10 1 1 376.94 409.69 27.52 o 11 1 1 330.57 364.46 28.12 o 12 1 1 1278.78 1271.71 41.98 o 13 1 1 59.56 47.37 20.16 o 14 1 1 13.48 -13.59 18.64 o 15 1 1 271.38 352.44 48.09 o 16 1 1 1109.28 1177.37 73.93 o 17 1 1 2.34 5.78 34.49 o 18 1 1 0.52 52.67 39.36 o 19 1 1 590.09 674.19 66.01 o 20 1 1 87.12 75.15 45.08 o 21 1 1 13.61 -19.86 41.91 o 22 1 1 6.10 23.47 47.54 o 23 1 1 19.92 -3.59 46.39 o 24 1 1 0.08 -18.31 52.88 o -24 2 1 1.87 2.80 47.62 o -23 2 1 12.75 -20.72 46.29 o -22 2 1 184.29 164.04 52.34 o -21 2 1 0.18 -1.32 49.21 o -20 2 1 360.03 353.43 57.20 o -19 2 1 2.08 -27.88 38.27 o -18 2 1 281.04 301.35 49.58 o -17 2 1 1147.46 1090.00 85.41 o -16 2 1 1002.92 1017.93 48.96 o -15 2 1 479.99 448.56 51.75 o -14 2 1 801.62 819.96 42.25 o -13 2 1 496.49 510.31 33.98 o -12 2 1 1429.48 1505.84 54.00 o -11 2 1 35.91 42.60 12.30 o -10 2 1 267.19 359.26 29.15 o -9 2 1 1.97 -0.31 10.72 o -8 2 1 946.32 942.07 25.59 o -7 2 1 6491.58 6278.57 159.03 o -6 2 1 1984.51 1968.51 31.06 o -5 2 1 13023.51 13255.93 255.85 o -4 2 1 38888.09 38955.00 809.36 o -3 2 1 79032.74 78113.73 2132.80 o -2 2 1 25878.45 25701.39 553.66 o -1 2 1 32182.65 30077.11 259.66 o 0 2 1 2459.57 2252.06 42.78 o 1 2 1 6698.90 6218.48 89.37 o 2 2 1 3.27 -2.19 12.19 o 3 2 1 4010.84 3955.82 94.50 o 4 2 1 16785.71 17040.96 387.20 o 5 2 1 604.22 575.48 19.21 o 6 2 1 6402.54 6529.07 85.11 o 7 2 1 6443.47 6644.83 58.19 o 8 2 1 864.35 853.75 34.44 o 9 2 1 9.63 4.47 16.25 o 10 2 1 1251.94 1170.95 48.05 o 11 2 1 493.83 509.12 33.98 o 12 2 1 46.58 46.50 20.42 o 13 2 1 3.14 5.55 19.37 o 14 2 1 1.37 -3.72 20.50 o 15 2 1 302.11 317.45 33.61 o 16 2 1 135.93 141.64 41.55 o 17 2 1 13.15 5.58 43.13 o 18 2 1 2.90 6.32 38.05 o 19 2 1 203.45 182.93 47.19 o 20 2 1 1128.98 1097.06 79.33 o 21 2 1 353.88 332.93 61.24 o 22 2 1 126.88 77.21 49.62 o 23 2 1 43.59 43.88 52.04 o -23 3 1 370.31 298.16 60.39 o -22 3 1 44.47 46.61 48.93 o -21 3 1 10.74 -21.23 39.21 o -20 3 1 241.33 329.84 58.80 o -19 3 1 65.93 40.27 39.15 o -18 3 1 52.27 22.85 35.60 o -17 3 1 248.61 304.38 37.29 o -16 3 1 856.32 868.16 48.63 o -15 3 1 689.31 657.82 44.68 o -14 3 1 1726.02 1709.08 57.09 o -13 3 1 0.01 1.79 20.93 o -12 3 1 1227.61 1122.65 45.83 o -11 3 1 2161.15 2155.33 55.29 o -10 3 1 5934.25 5569.16 61.11 o -9 3 1 5476.35 5047.13 74.74 o -8 3 1 550.82 550.66 43.37 o -7 3 1 2301.44 2314.97 40.32 o -6 3 1 5035.87 4943.87 137.51 o -5 3 1 43.17 36.72 14.05 o -4 3 1 91.90 87.34 14.61 o -3 3 1 10.95 27.14 8.51 o -2 3 1 0.98 -4.23 10.53 o -1 3 1 1261.68 1412.01 65.98 o 0 3 1 6596.10 6298.95 81.79 o 1 3 1 57.66 39.29 15.61 o 2 3 1 4923.15 4702.98 96.58 o 3 3 1 1956.41 1770.05 37.85 o 4 3 1 5815.47 5562.40 107.44 o 5 3 1 9704.75 10131.88 176.94 o 6 3 1 235.26 226.93 17.66 o 7 3 1 557.61 532.71 24.68 o 8 3 1 70.28 33.33 13.73 o 9 3 1 961.12 926.47 28.33 o 10 3 1 725.19 642.99 41.76 o 11 3 1 24.90 19.47 13.29 o 12 3 1 1284.73 1280.94 34.52 o 13 3 1 868.37 814.32 31.83 o 14 3 1 10.88 31.37 26.05 o 15 3 1 2.50 -5.82 23.39 o 16 3 1 4.13 -2.32 25.17 o 17 3 1 86.98 64.73 37.83 o 18 3 1 572.22 586.67 94.91 o 19 3 1 144.38 105.17 45.87 o 20 3 1 2.72 -8.48 41.61 o 21 3 1 549.01 491.84 67.64 o 22 3 1 107.21 102.09 51.89 o 23 3 1 48.88 43.78 51.58 o -22 4 1 10.63 -23.93 42.76 o -21 4 1 24.53 -1.64 44.78 o -20 4 1 30.29 39.34 41.79 o -19 4 1 132.06 67.18 43.11 o -18 4 1 2.71 -21.60 27.81 o -17 4 1 11.28 -2.98 25.51 o -16 4 1 17.75 -0.79 25.53 o -15 4 1 22.38 22.11 26.88 o -14 4 1 228.16 203.16 32.81 o -13 4 1 80.46 74.56 26.77 o -12 4 1 94.08 73.81 25.07 o -11 4 1 0.00 1.48 15.60 o -10 4 1 112.89 60.82 19.55 o -9 4 1 736.17 681.96 30.72 o -8 4 1 13230.93 13806.96 426.57 o -7 4 1 9.04 10.22 14.12 o -6 4 1 487.01 465.10 26.38 o -5 4 1 1626.52 1546.63 69.38 o -4 4 1 2719.56 2820.51 68.95 o -3 4 1 3600.04 3892.73 117.48 o -2 4 1 1581.98 1567.32 51.03 o -1 4 1 461.86 461.19 35.86 o 0 4 1 3120.86 3234.13 183.66 o 1 4 1 3531.21 3427.99 77.88 o 2 4 1 1683.90 1678.03 53.30 o 3 4 1 863.93 837.89 34.57 o 4 4 1 2211.63 2075.15 90.63 o 5 4 1 3088.54 3012.46 69.70 o 6 4 1 17148.12 17978.23 410.07 o 7 4 1 508.24 539.68 27.33 o 8 4 1 171.16 181.47 19.75 o 9 4 1 1740.67 1718.78 42.25 o 10 4 1 61.09 60.09 17.73 o 11 4 1 451.31 487.59 38.33 o 12 4 1 1705.02 1723.27 58.42 o 13 4 1 1974.00 1925.38 62.93 o 14 4 1 733.00 725.65 60.75 o 15 4 1 10.65 -1.29 26.46 o 16 4 1 6.23 -11.33 26.56 o 17 4 1 333.37 324.95 47.26 o 18 4 1 128.00 129.32 45.07 o 19 4 1 22.97 16.54 41.33 o 20 4 1 872.73 866.80 78.04 o 21 4 1 184.93 159.90 51.22 o 22 4 1 80.55 103.74 53.41 o -21 5 1 34.70 20.70 49.88 o -20 5 1 480.29 510.93 66.99 o -19 5 1 16.97 -21.84 32.65 o -18 5 1 363.16 231.67 40.63 o -17 5 1 173.83 136.85 35.52 o -16 5 1 1.69 -11.07 27.94 o -15 5 1 0.00 16.31 27.48 o -14 5 1 556.28 641.90 47.37 o -13 5 1 790.59 712.49 47.41 o -12 5 1 1854.58 1654.33 60.72 o -11 5 1 810.83 800.75 37.57 o -10 5 1 6.06 9.67 18.05 o -9 5 1 1508.97 1563.57 44.06 o -8 5 1 71.47 67.76 18.61 o -7 5 1 1276.08 1330.20 39.92 o -6 5 1 1970.35 1872.67 67.12 o -5 5 1 10.29 4.78 17.54 o -4 5 1 47.51 18.63 13.69 o -3 5 1 991.18 1021.39 49.64 o -2 5 1 367.87 433.19 38.13 o -1 5 1 101.23 80.11 35.26 o 0 5 1 432.68 444.73 39.15 o 1 5 1 3.81 -5.83 19.43 o 2 5 1 250.08 202.23 30.10 o 3 5 1 539.66 563.04 42.88 o 4 5 1 875.24 913.33 50.40 o 5 5 1 77.98 24.59 18.66 o 6 5 1 1763.47 1759.13 83.54 o 7 5 1 28.66 15.47 16.65 o 8 5 1 157.02 159.53 22.27 o 9 5 1 374.18 377.69 28.01 o 10 5 1 453.12 505.89 32.08 o 11 5 1 381.58 383.62 38.40 o 12 5 1 4897.01 4598.12 92.51 o 13 5 1 238.26 224.47 34.26 o 14 5 1 14.35 27.49 27.61 o 15 5 1 211.27 281.67 38.66 o 16 5 1 43.06 12.11 30.68 o 17 5 1 31.93 7.59 30.70 o 18 5 1 40.84 16.79 72.32 o 19 5 1 86.12 7.43 40.44 o 20 5 1 3.19 -11.22 43.99 o 21 5 1 15.02 -0.46 44.58 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