#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2207158.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_2207158_Fobs loop_ _publ_author_name 'K\"oroglu, Ahmet' 'Bulut, Ahmet' 'U\,car, Ibrahim' 'Nichol, Gary S.' 'Harrington, Ross W.' 'Clegg, William' _publ_section_title ; A second monoclinic polymorph of 2,9-dimethyl-1,10-phenanthroline dihydrate ; _journal_coeditor_code BT6763 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3723 _journal_page_last o3725 _journal_volume 61 _journal_year 2005 _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 116.019 _cell_angle_gamma 90.000 _cell_length_a 22.9422 _cell_length_b 6.7388 _cell_length_c 17.9594 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file bt6763Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' expy3 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 447.40 _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 2 0 0 499.45 491.37 9.89 o 4 0 0 18033.22 17318.41 257.82 o 6 0 0 7900.39 8557.11 107.64 o 8 0 0 12372.42 11386.51 142.50 o 10 0 0 559.09 682.30 15.39 o 12 0 0 165.89 124.83 20.06 o 14 0 0 6593.00 6117.81 83.35 o 16 0 0 15937.15 15951.39 247.51 o 18 0 0 621.45 586.80 44.62 o 20 0 0 1277.98 1186.51 39.55 o 22 0 0 121.21 145.00 24.98 o 24 0 0 2.47 -12.92 24.64 o 1 1 0 70.62 66.31 3.09 o 3 1 0 54.13 73.18 4.87 o 5 1 0 10.75 11.97 4.41 o 7 1 0 1219.96 1208.96 14.31 o 9 1 0 1074.01 1081.43 14.22 o 11 1 0 38.69 89.50 8.87 o 13 1 0 350.51 303.43 8.69 o 15 1 0 779.16 723.01 15.67 o 17 1 0 891.54 858.77 20.85 o 19 1 0 391.53 372.21 15.99 o 21 1 0 54.43 82.97 14.70 o 23 1 0 117.01 181.00 19.93 o 0 2 0 200167.50 194655.52 3769.78 o 2 2 0 17322.50 16396.97 203.70 o 4 2 0 7781.99 7859.31 83.55 o 6 2 0 1786.03 1804.90 25.89 o 8 2 0 1042.70 1045.93 15.18 o 10 2 0 859.93 823.36 12.50 o 12 2 0 257.14 248.88 7.89 o 14 2 0 1374.67 1341.91 21.56 o 16 2 0 17065.25 16623.30 163.94 o 18 2 0 528.89 480.69 16.81 o 20 2 0 583.57 612.88 22.10 o 22 2 0 5.06 22.74 16.19 o 1 3 0 787.25 816.98 12.23 o 3 3 0 204.12 179.95 7.03 o 5 3 0 1097.05 1099.42 14.70 o 7 3 0 237.63 301.33 8.22 o 9 3 0 105.86 122.53 9.17 o 11 3 0 14.66 22.39 7.11 o 13 3 0 90.83 146.30 11.83 o 15 3 0 44.07 78.81 14.01 o 17 3 0 438.83 426.89 16.64 o 19 3 0 1598.07 1544.82 35.79 o 21 3 0 45.58 52.25 22.30 o 0 4 0 47170.49 45833.07 604.27 o 2 4 0 1273.65 1213.15 26.06 o 4 4 0 1290.11 1344.97 17.94 o 6 4 0 34.37 51.81 7.12 o 8 4 0 397.11 401.02 10.22 o 10 4 0 164.31 170.86 8.96 o 12 4 0 299.92 320.84 14.58 o 14 4 0 887.37 921.16 22.55 o 16 4 0 5267.48 5472.07 72.92 o 18 4 0 1381.98 1373.05 30.19 o 20 4 0 62.22 108.33 33.55 o 1 5 0 1188.54 1159.15 17.35 o 3 5 0 1825.18 1719.58 22.66 o 5 5 0 74.80 127.82 9.80 o 7 5 0 20.82 27.74 8.16 o 9 5 0 152.44 157.42 18.22 o 11 5 0 129.73 141.70 20.49 o 13 5 0 59.95 82.83 14.69 o 15 5 0 43.51 72.35 15.05 o 17 5 0 852.95 871.78 23.87 o 19 5 0 1796.56 1781.02 35.39 o 0 6 0 3882.69 3495.12 136.50 o 2 6 0 2117.69 1764.11 35.54 o 4 6 0 2.29 5.29 17.18 o 6 6 0 78.92 144.46 17.38 o 8 6 0 59.36 68.60 17.17 o 10 6 0 28.06 32.04 21.68 o 12 6 0 60.80 68.76 33.46 o 14 6 0 756.36 723.55 32.98 o 16 6 0 1323.63 1359.64 45.20 o 1 7 0 127.90 145.32 15.24 o 3 7 0 11.51 9.22 14.08 o 5 7 0 248.70 272.26 15.89 o 7 7 0 29.28 37.93 20.30 o 9 7 0 0.39 -21.18 18.85 o 11 7 0 39.13 66.76 24.34 o 0 8 0 3.01 12.78 33.67 o -23 1 1 231.68 212.09 30.42 o -21 1 1 294.54 310.28 18.02 o -19 1 1 13356.79 12939.58 146.45 o -17 1 1 303.44 300.06 12.24 o -15 1 1 272.19 309.19 11.47 o -13 1 1 100.59 142.07 7.20 o -11 1 1 107.80 98.28 8.31 o -9 1 1 688.61 687.14 10.68 o -7 1 1 33.57 64.38 4.99 o -5 1 1 8964.75 8935.40 79.13 o -3 1 1 27361.15 27823.72 243.62 o -1 1 1 0.06 -5.40 3.60 o 1 1 1 24938.30 24400.15 374.12 o 3 1 1 1727.55 1781.46 18.25 o 5 1 1 303.76 328.04 7.78 o 7 1 1 215.41 249.44 7.60 o 9 1 1 555.08 722.15 13.14 o 11 1 1 12.68 8.64 5.38 o 13 1 1 146.07 138.06 8.53 o 15 1 1 283.82 275.24 13.69 o 17 1 1 5342.68 4996.41 65.08 o 19 1 1 226.50 197.80 13.48 o 21 1 1 132.51 171.35 17.85 o 23 1 1 26.20 46.11 17.28 o -24 2 1 81.23 130.38 19.95 o -22 2 1 155.16 179.48 20.27 o -20 2 1 153.31 161.57 22.59 o -18 2 1 389.78 452.90 16.45 o -16 2 1 496.13 541.04 14.32 o -14 2 1 75.57 125.22 11.22 o -12 2 1 32.00 46.91 7.54 o -10 2 1 240.78 237.38 7.14 o -8 2 1 225.61 239.80 6.99 o -6 2 1 2.44 -0.29 4.16 o -4 2 1 2761.47 2612.71 25.92 o -2 2 1 5833.06 6122.40 55.53 o 0 2 1 29313.59 28905.46 248.72 o 2 2 1 562.42 571.54 9.03 o 4 2 1 64.92 69.98 5.54 o 6 2 1 0.01 -2.12 4.90 o 8 2 1 195.22 164.66 6.26 o 10 2 1 467.97 493.01 11.87 o 12 2 1 1.59 20.71 8.32 o 14 2 1 2.75 22.04 9.67 o 16 2 1 1290.42 1166.61 21.63 o 18 2 1 86.96 145.87 13.97 o 20 2 1 7.10 -4.86 15.40 o 22 2 1 3.21 10.05 14.91 o -23 3 1 80.64 131.29 24.51 o -21 3 1 640.44 612.19 22.81 o -19 3 1 5592.20 5564.85 73.59 o -17 3 1 87.65 161.61 15.85 o -15 3 1 1.66 -14.16 11.28 o -13 3 1 839.40 756.18 15.46 o -11 3 1 69.78 98.23 8.19 o -9 3 1 1813.04 1916.68 26.08 o -7 3 1 1348.78 1174.86 15.60 o -5 3 1 162.73 189.29 6.65 o -3 3 1 3880.24 4120.58 50.10 o -1 3 1 3037.15 3278.82 32.68 o 1 3 1 20631.16 21875.64 189.42 o 3 3 1 38.51 90.51 7.07 o 5 3 1 1033.33 960.09 13.73 o 7 3 1 558.32 743.34 12.20 o 9 3 1 2684.93 2685.48 29.44 o 11 3 1 10.05 17.30 8.31 o 13 3 1 895.32 832.69 17.38 o 15 3 1 2.93 2.52 10.31 o 17 3 1 2542.51 2584.76 41.85 o 19 3 1 144.64 165.90 23.33 o 21 3 1 282.06 233.97 17.31 o -20 4 1 184.09 229.02 15.83 o -18 4 1 2096.45 2185.51 39.02 o -16 4 1 3845.65 3769.07 54.47 o -14 4 1 70.07 101.07 15.34 o -12 4 1 36.05 36.75 11.30 o -10 4 1 373.07 364.63 11.06 o -8 4 1 279.91 212.48 7.98 o -6 4 1 5.52 17.96 6.59 o -4 4 1 319.81 321.74 8.85 o -2 4 1 1854.88 2082.71 38.43 o 0 4 1 20103.91 19473.85 170.83 o 2 4 1 1922.00 2002.08 23.62 o 4 4 1 1134.34 1003.63 16.51 o 6 4 1 2.18 -0.72 6.67 o 8 4 1 97.35 146.00 7.91 o 10 4 1 4.13 -3.30 8.05 o 12 4 1 114.47 206.23 24.37 o 14 4 1 360.66 368.46 16.26 o 16 4 1 604.48 611.78 20.00 o 18 4 1 14.62 11.28 13.89 o 20 4 1 34.88 74.12 17.61 o -19 5 1 1749.67 1813.23 42.47 o -17 5 1 75.99 101.60 21.43 o -15 5 1 452.44 449.22 17.01 o -13 5 1 3.14 2.93 10.45 o -11 5 1 71.81 136.47 14.34 o -9 5 1 3.02 -1.52 9.62 o -7 5 1 622.80 628.02 14.78 o -5 5 1 471.75 458.41 12.35 o -3 5 1 2166.50 2214.00 29.69 o -1 5 1 254.79 248.23 9.19 o 1 5 1 392.33 404.99 10.49 o 3 5 1 336.72 356.23 10.49 o 5 5 1 248.02 227.26 8.84 o 7 5 1 1032.40 888.29 15.90 o 9 5 1 90.92 158.81 27.58 o 11 5 1 4.52 9.28 11.12 o 13 5 1 2.24 14.41 12.42 o 15 5 1 199.48 184.19 21.56 o 17 5 1 908.52 950.81 24.62 o -16 6 1 1265.98 1290.42 44.17 o -14 6 1 39.89 96.38 31.13 o -12 6 1 13.73 12.17 19.65 o -10 6 1 14.40 2.91 14.64 o -8 6 1 24.39 38.29 14.46 o -6 6 1 37.25 48.81 12.56 o -4 6 1 295.03 291.90 15.34 o -2 6 1 1413.83 1421.95 24.13 o 0 6 1 8910.51 7793.32 83.77 o 2 6 1 384.00 353.28 15.71 o 4 6 1 189.14 143.10 11.14 o 6 6 1 0.20 -0.39 14.34 o 8 6 1 4.90 15.50 19.51 o 10 6 1 176.90 156.17 24.95 o 12 6 1 50.54 96.16 29.00 o 14 6 1 11.66 23.03 42.79 o -11 7 1 4.12 -16.36 26.87 o -9 7 1 382.64 366.57 24.02 o -7 7 1 0.34 -1.05 14.42 o -5 7 1 19.10 51.61 15.34 o -3 7 1 151.63 176.76 16.34 o -1 7 1 229.10 222.75 14.61 o 1 7 1 550.50 500.32 25.80 o 3 7 1 45.43 68.33 39.55 o 5 7 1 21.43 18.01 12.80 o 7 7 1 65.62 124.42 26.74 o 9 7 1 367.09 373.94 24.05 o 11 7 1 1.55 -13.06 23.44 o 0 8 1 2610.20 2165.63 59.73 o -24 0 2 33.53 81.33 36.91 o -22 0 2 173.81 183.15 19.72 o -20 0 2 104.48 143.20 19.33 o -18 0 2 21742.28 21167.62 323.19 o -16 0 2 993.03 925.62 21.42 o -14 0 2 2196.42 2493.08 39.55 o -12 0 2 233.39 357.91 12.26 o -10 0 2 4917.87 5135.38 115.17 o -8 0 2 13795.81 14508.20 313.30 o -6 0 2 3172.47 3256.22 54.86 o -4 0 2 2047.98 2054.48 28.19 o -2 0 2 49305.28 46471.84 722.51 o 0 0 2 756.34 770.08 11.98 o 2 0 2 8435.27 8236.25 109.62 o 4 0 2 669.74 682.67 17.85 o 6 0 2 4602.08 3913.50 100.02 o 8 0 2 3826.87 4129.05 56.50 o 10 0 2 3222.94 3731.73 74.46 o 12 0 2 228.59 219.16 10.74 o 14 0 2 1304.67 1250.39 36.81 o 16 0 2 277.05 248.41 20.12 o 18 0 2 373.34 388.91 22.44 o 20 0 2 481.85 367.55 21.94 o 22 0 2 217.00 218.65 19.79 o -25 1 2 53.05 83.71 19.93 o -23 1 2 298.69 271.96 17.60 o -21 1 2 96.24 150.99 20.72 o -19 1 2 139.33 173.01 20.90 o -17 1 2 259.76 268.13 11.57 o -15 1 2 811.61 784.61 13.83 o -13 1 2 83.23 119.13 8.68 o -11 1 2 151.10 173.48 6.77 o -9 1 2 1883.54 1945.75 21.03 o -7 1 2 326.26 310.15 6.77 o -5 1 2 919.76 880.72 10.81 o -3 1 2 685.61 622.43 10.22 o -1 1 2 6.17 8.51 3.83 o 1 1 2 1405.32 1287.06 13.72 o 3 1 2 110.14 110.16 4.69 o 5 1 2 736.46 686.97 11.35 o 7 1 2 2906.68 2920.69 32.76 o 9 1 2 373.85 387.82 10.32 o 11 1 2 12.45 57.52 8.60 o 13 1 2 355.92 310.34 11.34 o 15 1 2 495.92 456.72 16.33 o 17 1 2 4.61 12.08 12.50 o 19 1 2 14.46 -7.39 12.23 o 21 1 2 92.31 129.62 16.41 o 23 1 2 13.52 9.44 16.14 o -24 2 2 20.43 37.71 13.84 o -22 2 2 196.91 183.75 18.26 o -20 2 2 99.40 146.11 14.70 o -18 2 2 13073.21 13213.89 150.70 o -16 2 2 66.54 92.19 11.28 o -14 2 2 185.67 203.45 8.27 o -12 2 2 46.94 103.44 11.96 o -10 2 2 225.11 167.53 6.72 o -8 2 2 865.72 947.18 12.80 o -6 2 2 1887.36 1893.40 20.19 o -4 2 2 195.89 149.13 6.54 o -2 2 2 93917.58 93562.70 933.10 o 0 2 2 17840.38 17442.57 178.63 o 2 2 2 22287.63 22493.60 305.29 o 4 2 2 67.48 86.37 5.25 o 6 2 2 3653.86 3555.58 35.18 o 8 2 2 1565.00 1590.79 21.75 o 10 2 2 227.11 272.81 10.02 o 12 2 2 0.02 9.81 8.66 o 14 2 2 30.91 62.81 10.99 o 16 2 2 1136.35 1096.20 23.78 o 18 2 2 212.42 203.63 13.46 o 20 2 2 211.54 225.38 20.28 o 22 2 2 223.35 175.45 17.12 o -23 3 2 29.08 18.81 25.90 o -21 3 2 0.89 -2.98 13.42 o -19 3 2 1935.24 1903.49 33.92 o -17 3 2 480.62 438.82 16.21 o -15 3 2 151.85 164.64 11.79 o -13 3 2 812.43 739.84 14.85 o -11 3 2 9.36 10.71 6.26 o -9 3 2 72.25 101.77 7.31 o -7 3 2 2106.75 2036.89 22.89 o -5 3 2 12.77 18.86 4.97 o -3 3 2 1223.05 1320.04 16.17 o -1 3 2 36.45 60.82 5.96 o 1 3 2 3843.13 4328.82 42.82 o 3 3 2 1.69 -2.10 5.45 o 5 3 2 1.32 2.47 5.24 o 7 3 2 941.05 1187.08 16.22 o 9 3 2 42.84 81.97 8.01 o 11 3 2 188.39 149.93 10.40 o 13 3 2 22.80 22.85 10.06 o 15 3 2 60.68 82.42 11.91 o 17 3 2 871.15 847.35 26.32 o 19 3 2 74.75 110.90 19.12 o 21 3 2 1.38 25.38 18.09 o -22 4 2 54.92 130.41 22.42 o -20 4 2 85.42 158.31 18.95 o -18 4 2 6557.02 6607.50 88.96 o -16 4 2 122.81 145.16 13.95 o -14 4 2 92.01 130.56 12.83 o -12 4 2 318.92 281.01 10.72 o -10 4 2 723.79 735.56 15.19 o -8 4 2 459.84 386.42 9.40 o -6 4 2 1.82 0.65 6.07 o -4 4 2 800.34 670.71 11.80 o -2 4 2 7607.84 8084.96 134.67 o 0 4 2 1538.79 1448.00 18.99 o 2 4 2 332.44 413.88 9.68 o 4 4 2 84.60 116.56 8.23 o 6 4 2 138.16 125.17 8.51 o 8 4 2 81.02 112.12 9.65 o 10 4 2 1077.82 1018.23 18.75 o 12 4 2 23.02 47.54 10.29 o 14 4 2 282.75 283.01 14.36 o 16 4 2 418.74 407.67 16.57 o 18 4 2 239.31 217.47 22.19 o 20 4 2 101.43 141.01 17.49 o -19 5 2 2040.43 1927.78 54.16 o -17 5 2 133.53 242.95 25.63 o -15 5 2 37.04 87.05 16.45 o -13 5 2 56.12 118.40 17.37 o -11 5 2 81.16 135.02 18.33 o -9 5 2 287.07 258.81 12.77 o -7 5 2 91.70 130.45 14.85 o -5 5 2 1250.06 1170.18 19.92 o -3 5 2 0.03 0.93 8.33 o -1 5 2 253.28 223.70 9.93 o 1 5 2 1239.09 1302.98 23.41 o 3 5 2 698.76 667.42 13.05 o 5 5 2 644.12 541.47 12.09 o 7 5 2 1782.29 1836.07 24.29 o 9 5 2 50.16 84.65 11.70 o 11 5 2 0.65 -7.54 11.08 o 13 5 2 116.31 170.59 33.99 o 15 5 2 1.11 -10.39 11.43 o 17 5 2 937.78 899.02 27.84 o -16 6 2 533.40 513.97 23.10 o -14 6 2 214.25 232.46 22.13 o -12 6 2 155.97 179.48 26.10 o -10 6 2 1.00 -4.05 11.01 o -8 6 2 52.93 95.68 13.82 o -6 6 2 6.25 1.71 11.73 o -4 6 2 70.15 128.37 14.53 o -2 6 2 1566.14 1386.22 26.75 o 0 6 2 1812.59 1527.92 31.08 o 2 6 2 23.92 15.76 10.30 o 4 6 2 11.59 -3.54 9.56 o 6 6 2 53.71 84.49 13.34 o 8 6 2 26.84 43.71 17.77 o 10 6 2 27.95 58.46 23.75 o 12 6 2 99.09 194.85 22.57 o 14 6 2 470.75 431.53 26.57 o -11 7 2 70.69 94.46 25.97 o -9 7 2 462.35 407.35 27.38 o -7 7 2 220.02 212.78 17.54 o -5 7 2 6.95 38.33 14.79 o -3 7 2 672.48 606.79 21.57 o -1 7 2 95.42 154.74 19.13 o 1 7 2 1906.57 1722.52 45.94 o 3 7 2 99.13 162.43 20.02 o 5 7 2 42.84 80.94 23.53 o 7 7 2 802.39 714.53 41.98 o 9 7 2 72.21 154.04 28.64 o -25 1 3 86.26 165.51 21.61 o -23 1 3 104.31 191.68 20.39 o -21 1 3 655.07 692.95 22.76 o -19 1 3 369.97 316.75 12.30 o -17 1 3 0.69 -0.17 8.98 o -15 1 3 151.02 126.16 11.03 o -13 1 3 2703.37 2938.53 31.22 o -11 1 3 281.06 232.27 7.37 o -9 1 3 12654.59 13828.24 121.35 o -7 1 3 18126.68 18352.47 159.79 o -5 1 3 175.70 170.71 6.34 o -3 1 3 868.95 826.18 10.15 o -1 1 3 7266.75 7455.32 121.84 o 1 1 3 18272.51 18256.14 186.39 o 3 1 3 2732.71 2731.83 35.41 o 5 1 3 250.18 282.62 8.32 o 7 1 3 40349.14 44162.59 411.83 o 9 1 3 1142.38 1194.06 18.17 o 11 1 3 162.98 220.97 9.78 o 13 1 3 3.57 -5.74 10.61 o 15 1 3 565.00 490.98 17.14 o 17 1 3 178.39 204.97 16.03 o 19 1 3 30.97 26.50 12.71 o 21 1 3 92.07 153.80 16.75 o -24 2 3 12.96 1.27 14.13 o -22 2 3 0.24 -18.69 12.78 o -20 2 3 93.66 144.42 16.70 o -18 2 3 2799.98 2732.90 41.52 o -16 2 3 1015.08 931.79 20.72 o -14 2 3 287.70 297.19 9.78 o -12 2 3 688.25 721.51 12.14 o -10 2 3 496.11 466.29 9.00 o -8 2 3 362.98 406.27 9.45 o -6 2 3 114.22 108.69 5.56 o -4 2 3 1277.50 1282.62 14.57 o -2 2 3 1399.38 1362.41 22.62 o 0 2 3 1452.64 1314.57 23.22 o 2 2 3 2297.64 2297.96 27.19 o 4 2 3 210.48 179.95 6.22 o 6 2 3 134.20 153.10 5.90 o 8 2 3 43.61 112.69 8.53 o 10 2 3 96.71 117.31 10.04 o 12 2 3 46.38 69.13 10.27 o 14 2 3 92.03 118.29 11.13 o 16 2 3 213.74 188.67 21.53 o 18 2 3 12.97 -7.08 12.13 o 20 2 3 2.09 -14.85 12.47 o -23 3 3 98.59 137.32 15.50 o -21 3 3 967.81 958.26 23.54 o -19 3 3 203.98 228.60 14.00 o -17 3 3 114.78 178.44 16.72 o -15 3 3 306.65 279.86 12.62 o -13 3 3 67.51 126.35 14.28 o -11 3 3 315.12 328.52 8.50 o -9 3 3 11041.19 11068.62 114.65 o -7 3 3 153.98 162.37 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