#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:42:37 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181187 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/66/2226613.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_2226613_Fobs loop_ _publ_author_name 'Nadeem, Said' 'Anis, Itrat' 'VanDerveer, Donald' 'Shah, Muhammad Raza' _publ_section_title ; 6,7-Dihydro-3H-1,4-diazepino[1,2,3,4-lmn][1,10]phenanthroline-3,9(5H)-dione ; _journal_coeditor_code NG2793 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1853 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.135 _cell_angle_gamma 90.000 _cell_length_a 9.1853 _cell_length_b 13.9312 _cell_length_c 9.4956 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.7998 _cod_data_source_file ng2793Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sn2p in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 86.53 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 3589.98 3014.22 23.83 o 4 0 0 647.98 784.81 3.26 o 6 0 0 100.17 107.49 2.57 o 8 0 0 156.33 147.74 3.01 o 10 0 0 108.74 99.15 7.89 o 2 1 0 323.72 335.39 2.31 o 3 1 0 141.04 127.76 0.94 o 4 1 0 173.05 171.16 0.80 o 5 1 0 462.29 426.26 1.89 o 6 1 0 143.10 135.49 1.35 o 7 1 0 10.43 11.97 0.95 o 8 1 0 81.79 73.99 2.01 o 9 1 0 45.62 47.57 1.68 o 10 1 0 0.35 1.17 0.39 o 0 2 0 46.76 77.95 1.72 o 1 2 0 5.48 13.85 0.93 o 2 2 0 797.75 775.42 4.40 o 3 2 0 760.61 708.72 2.79 o 4 2 0 643.45 670.29 2.29 o 5 2 0 529.35 559.21 2.57 o 6 2 0 0.77 1.44 0.56 o 7 2 0 2.23 1.86 0.57 o 8 2 0 36.80 33.40 1.41 o 9 2 0 45.43 43.73 2.34 o 10 2 0 23.34 25.13 2.58 o 2 3 0 860.96 812.71 3.73 o 3 3 0 48.20 52.90 0.83 o 4 3 0 651.15 677.09 3.92 o 5 3 0 688.84 656.26 4.08 o 6 3 0 13.89 15.60 0.95 o 7 3 0 104.09 100.24 2.52 o 8 3 0 67.31 62.96 2.10 o 9 3 0 34.53 28.84 1.47 o 10 3 0 17.04 16.48 1.27 o 1 4 0 82.34 70.61 1.11 o 2 4 0 728.70 720.54 4.39 o 3 4 0 2.09 -0.11 0.35 o 4 4 0 1025.62 1213.70 6.16 o 5 4 0 393.08 398.13 2.56 o 6 4 0 2.97 4.32 0.53 o 7 4 0 52.01 38.26 2.35 o 8 4 0 0.38 0.79 0.83 o 9 4 0 18.29 20.66 1.36 o 10 4 0 72.81 74.22 2.97 o 1 5 0 111.51 88.25 1.08 o 2 5 0 1932.06 1887.84 6.71 o 3 5 0 222.15 227.40 1.49 o 4 5 0 0.05 -0.43 0.43 o 5 5 0 19.88 17.27 0.90 o 6 5 0 19.17 15.03 1.60 o 7 5 0 25.76 21.70 1.25 o 8 5 0 8.37 4.88 0.49 o 9 5 0 1.95 1.28 0.74 o 10 5 0 0.38 0.95 0.40 o 0 6 0 9.04 6.78 0.67 o 1 6 0 1118.96 1103.99 6.38 o 2 6 0 760.34 800.17 3.15 o 3 6 0 262.55 259.91 2.98 o 4 6 0 496.33 548.88 2.61 o 5 6 0 144.46 157.95 1.60 o 6 6 0 2.53 0.98 0.45 o 7 6 0 174.48 170.55 2.15 o 8 6 0 130.30 117.33 2.29 o 9 6 0 11.00 9.97 0.85 o 10 6 0 13.63 12.35 1.68 o 1 7 0 4168.58 4183.21 9.30 o 2 7 0 16.61 19.48 0.85 o 3 7 0 119.83 123.97 1.07 o 4 7 0 306.69 292.96 3.06 o 5 7 0 24.05 24.89 1.63 o 6 7 0 50.25 44.81 1.33 o 7 7 0 79.92 84.58 1.42 o 8 7 0 60.14 59.12 1.63 o 9 7 0 27.54 30.35 1.54 o 1 8 0 103.40 105.26 0.84 o 2 8 0 68.69 72.97 0.75 o 3 8 0 795.22 842.10 4.83 o 4 8 0 279.68 287.91 1.97 o 5 8 0 48.10 45.79 1.03 o 6 8 0 22.57 20.84 0.86 o 7 8 0 82.61 67.72 1.20 o 8 8 0 45.04 42.87 1.32 o 9 8 0 4.02 6.34 0.60 o 1 9 0 91.18 83.91 0.93 o 2 9 0 1164.20 1211.66 3.96 o 3 9 0 2.87 6.96 0.59 o 4 9 0 91.49 105.22 1.67 o 5 9 0 12.93 11.77 0.74 o 6 9 0 3.11 0.95 0.33 o 7 9 0 65.41 66.52 1.24 o 8 9 0 1.94 1.72 0.35 o 9 9 0 14.76 14.98 1.69 o 0 10 0 13.63 13.03 1.18 o 1 10 0 99.20 107.33 1.88 o 2 10 0 194.94 206.69 2.82 o 3 10 0 6.69 5.84 0.62 o 4 10 0 4.65 6.67 0.53 o 5 10 0 3.77 2.10 0.43 o 6 10 0 41.07 37.65 1.14 o 7 10 0 74.33 67.77 1.81 o 8 10 0 201.11 198.74 4.21 o 1 11 0 1693.81 1815.69 6.97 o 2 11 0 31.71 28.95 0.84 o 3 11 0 43.02 42.02 1.03 o 4 11 0 24.88 22.65 0.87 o 5 11 0 0.50 0.56 0.30 o 6 11 0 27.46 22.70 1.05 o 7 11 0 73.92 81.17 2.04 o 8 11 0 64.06 63.35 3.14 o 0 12 0 2228.13 2518.69 16.24 o 1 12 0 100.95 103.65 3.68 o 2 12 0 66.92 66.39 1.12 o 3 12 0 743.76 805.66 5.12 o 4 12 0 64.69 58.60 1.14 o 5 12 0 18.37 18.27 0.83 o 6 12 0 15.25 14.46 0.93 o 7 12 0 168.78 173.69 3.23 o 1 13 0 41.37 35.53 0.96 o 2 13 0 258.01 272.12 2.22 o 3 13 0 0.16 0.12 0.31 o 4 13 0 208.67 225.14 1.60 o 5 13 0 3.74 1.71 0.68 o 6 13 0 5.09 5.28 0.48 o 7 13 0 89.72 92.25 3.33 o 0 14 0 39.63 40.01 2.28 o 1 14 0 9.64 10.52 0.82 o 2 14 0 169.59 161.52 1.69 o 3 14 0 7.69 8.07 0.56 o 4 14 0 12.72 11.73 0.80 o 5 14 0 4.26 4.03 0.58 o 6 14 0 15.46 11.68 1.31 o 1 15 0 740.54 800.54 11.30 o 2 15 0 0.73 1.62 0.33 o 3 15 0 1.44 1.04 0.38 o 4 15 0 1.47 0.39 0.31 o 5 15 0 3.65 4.05 0.66 o 0 16 0 362.69 394.83 10.44 o 1 16 0 35.60 29.27 6.72 o 2 16 0 46.17 45.82 2.07 o 3 16 0 122.88 116.04 2.61 o 4 16 0 33.61 32.91 2.46 o 1 17 0 44.48 38.79 1.52 o 2 17 0 76.97 71.26 1.77 o -9 0 1 0.91 1.59 0.65 o -7 0 1 333.01 345.16 5.66 o -5 0 1 2176.22 2548.20 24.67 o -3 0 1 51.18 81.92 1.18 o -1 0 1 6.10 2.80 0.96 o 1 0 1 675.60 671.68 3.39 o 3 0 1 576.46 594.23 3.04 o 5 0 1 264.71 253.75 2.47 o 7 0 1 690.41 724.98 7.97 o 9 0 1 21.33 27.37 5.99 o -11 1 1 0.52 1.78 0.67 o -10 1 1 4.94 4.59 0.56 o -9 1 1 7.82 6.16 0.61 o -8 1 1 38.02 26.15 1.34 o -7 1 1 29.61 34.61 1.00 o -6 1 1 3.70 3.07 0.49 o -5 1 1 890.62 964.01 3.89 o -4 1 1 1756.16 1760.18 4.74 o -3 1 1 1496.24 1419.93 5.83 o -2 1 1 324.97 288.27 2.37 o 1 1 1 266.10 257.65 1.22 o 2 1 1 312.04 330.84 1.53 o 3 1 1 37.99 27.54 0.65 o 4 1 1 393.78 399.97 1.89 o 5 1 1 19.22 13.55 0.63 o 6 1 1 29.31 26.54 1.14 o 7 1 1 645.55 658.12 4.15 o 8 1 1 0.14 0.53 0.58 o 9 1 1 5.14 6.60 0.80 o 10 1 1 38.49 35.74 4.52 o -10 2 1 0.39 0.65 0.29 o -9 2 1 1.06 0.58 0.33 o -8 2 1 184.25 161.50 2.72 o -7 2 1 5.90 7.61 0.63 o -6 2 1 415.83 459.41 3.56 o -5 2 1 160.09 156.76 1.20 o -4 2 1 5048.97 5242.55 47.21 o -3 2 1 55.12 48.20 0.79 o -2 2 1 1319.58 1256.85 12.51 o -1 2 1 41.47 37.10 1.48 o 0 2 1 3137.12 2635.57 52.15 o 1 2 1 201.57 176.57 3.09 o 2 2 1 819.58 804.53 3.11 o 3 2 1 850.48 852.93 3.20 o 4 2 1 118.27 120.83 0.87 o 5 2 1 15.13 16.88 0.78 o 6 2 1 130.89 123.12 1.89 o 7 2 1 5.13 4.77 0.76 o 8 2 1 155.71 168.84 1.92 o 9 2 1 26.15 25.27 1.45 o 10 2 1 497.00 674.52 9.66 o -10 3 1 1.33 1.49 0.45 o -9 3 1 26.83 24.89 1.34 o -8 3 1 6.97 4.91 0.57 o -7 3 1 4.21 7.51 0.92 o -6 3 1 295.11 286.29 2.55 o -5 3 1 735.27 844.48 3.99 o -4 3 1 1219.90 1362.12 3.90 o -3 3 1 1877.83 1812.92 18.80 o -2 3 1 260.21 227.55 3.44 o 0 3 1 174.73 180.20 2.38 o 1 3 1 2601.86 2304.73 15.36 o 2 3 1 116.60 96.39 0.94 o 3 3 1 0.05 -0.17 0.20 o 4 3 1 151.16 151.73 1.06 o 5 3 1 119.38 115.68 1.43 o 6 3 1 43.77 39.04 1.21 o 7 3 1 817.01 846.92 5.67 o 8 3 1 106.77 113.49 1.94 o 9 3 1 25.17 21.10 3.84 o 10 3 1 7.96 8.24 1.36 o -10 4 1 2.93 3.07 0.56 o -9 4 1 39.26 35.04 1.28 o -8 4 1 6.52 4.66 0.57 o -7 4 1 37.85 37.79 1.23 o -6 4 1 249.06 269.11 2.18 o -5 4 1 767.23 869.57 3.63 o -4 4 1 3.09 2.65 0.98 o -3 4 1 53.20 49.35 0.73 o -2 4 1 2797.87 2655.18 22.18 o -1 4 1 2410.11 2302.10 21.71 o 0 4 1 629.29 573.53 3.24 o 1 4 1 1538.48 1418.04 13.94 o 2 4 1 337.25 319.21 2.56 o 3 4 1 503.32 530.71 2.39 o 4 4 1 166.46 183.06 1.57 o 5 4 1 68.51 69.86 1.13 o 6 4 1 5.37 7.47 0.82 o 7 4 1 137.15 128.51 4.33 o 8 4 1 102.66 107.92 1.91 o 9 4 1 24.06 22.36 2.06 o 10 4 1 4.08 2.22 0.71 o -10 5 1 5.66 5.00 0.67 o -9 5 1 64.67 68.31 2.33 o -8 5 1 145.92 127.32 2.17 o -7 5 1 25.72 26.21 1.38 o -6 5 1 108.49 123.01 3.12 o -5 5 1 603.11 684.76 4.32 o -4 5 1 430.39 459.05 3.79 o -3 5 1 2424.14 2407.71 10.56 o -2 5 1 99.56 98.82 0.76 o -1 5 1 489.38 493.51 2.46 o 0 5 1 1902.79 1844.36 7.68 o 1 5 1 105.49 98.01 0.87 o 2 5 1 225.47 239.71 3.46 o 3 5 1 169.50 171.34 2.44 o 4 5 1 109.77 106.44 1.11 o 5 5 1 224.15 221.98 1.83 o 6 5 1 36.85 33.96 1.97 o 7 5 1 251.19 247.23 4.10 o 8 5 1 87.00 89.70 2.25 o 9 5 1 36.21 43.05 1.81 o -10 6 1 32.08 29.19 1.55 o -9 6 1 0.16 -0.69 0.69 o -8 6 1 427.28 446.34 3.99 o -7 6 1 11.31 7.67 0.86 o -6 6 1 151.01 165.03 1.95 o -5 6 1 31.21 29.66 1.62 o -4 6 1 2216.33 2514.10 19.05 o -3 6 1 72.99 83.41 1.46 o -2 6 1 58.17 53.27 0.59 o -1 6 1 6.03 4.65 0.37 o 0 6 1 9.09 7.92 0.51 o 1 6 1 30.10 22.96 0.49 o 2 6 1 262.40 256.08 1.50 o 3 6 1 657.26 691.90 3.52 o 4 6 1 39.41 40.91 0.93 o 5 6 1 33.17 46.16 1.16 o 6 6 1 7.37 7.83 0.84 o 7 6 1 90.36 99.79 2.80 o 8 6 1 0.89 0.55 0.58 o 9 6 1 38.75 40.17 2.83 o -10 7 1 31.26 34.33 2.85 o -9 7 1 42.09 38.79 1.49 o -8 7 1 2.82 2.18 0.34 o -7 7 1 71.68 78.22 1.68 o -6 7 1 107.22 105.85 1.38 o -5 7 1 29.88 30.31 1.36 o -4 7 1 229.35 263.77 2.32 o -3 7 1 158.71 147.48 1.15 o -2 7 1 13.34 13.12 0.71 o -1 7 1 2242.58 2297.23 7.73 o 0 7 1 283.09 293.09 1.31 o 1 7 1 134.43 132.91 1.04 o 2 7 1 157.39 146.96 0.93 o 3 7 1 9.26 6.82 0.55 o 4 7 1 92.76 96.05 1.20 o 5 7 1 46.33 38.68 0.97 o 6 7 1 146.47 146.09 1.65 o 7 7 1 774.33 837.42 4.51 o 8 7 1 65.93 70.67 1.85 o 9 7 1 0.69 -0.01 0.55 o -9 8 1 42.60 37.02 1.54 o -8 8 1 0.35 0.02 0.18 o -7 8 1 32.90 25.15 1.03 o -6 8 1 85.88 88.49 1.65 o -5 8 1 318.24 345.48 2.18 o -4 8 1 624.94 618.11 5.29 o -3 8 1 6.10 7.47 0.69 o -2 8 1 2125.67 2219.11 7.65 o -1 8 1 1029.15 1113.87 15.93 o 0 8 1 471.15 473.71 2.67 o 1 8 1 384.15 377.68 2.04 o 2 8 1 9.06 6.80 0.40 o 3 8 1 0.44 1.52 0.36 o 4 8 1 1.50 0.61 0.28 o 5 8 1 2.46 3.18 0.66 o 6 8 1 19.97 25.29 0.89 o 7 8 1 0.01 0.49 0.65 o 8 8 1 166.92 188.18 2.70 o 9 8 1 9.39 7.98 0.97 o -9 9 1 57.87 60.86 2.56 o -8 9 1 275.45 285.06 3.53 o -7 9 1 159.06 163.90 2.36 o -6 9 1 0.19 -0.27 0.27 o -5 9 1 216.28 217.65 2.44 o -4 9 1 124.83 121.57 3.03 o -3 9 1 793.47 828.53 9.29 o -2 9 1 0.01 0.01 0.34 o -1 9 1 8.92 11.42 0.51 o 0 9 1 380.30 382.51 3.48 o 1 9 1 17.34 13.60 0.91 o 2 9 1 409.15 409.10 2.18 o 3 9 1 100.61 112.86 1.34 o 4 9 1 69.43 69.78 1.40 o 5 9 1 153.10 151.06 1.65 o 6 9 1 3.14 2.36 0.69 o 7 9 1 22.09 19.97 1.11 o 8 9 1 13.58 10.66 0.85 o -9 10 1 4.65 3.57 0.68 o -8 10 1 77.91 73.20 1.75 o -7 10 1 75.04 73.43 1.18 o -6 10 1 46.83 44.17 1.01 o -5 10 1 89.95 84.53 1.01 o -4 10 1 363.43 401.76 5.89 o -3 10 1 414.80 438.13 3.34 o -2 10 1 5.10 7.42 1.22 o -1 10 1 2.23 1.12 0.28 o 0 10 1 214.73 203.18 1.78 o 1 10 1 32.74 31.87 1.11 o 2 10 1 12.91 9.24 0.86 o 3 10 1 18.05 19.84 0.74 o 4 10 1 0.01 -0.27 0.27 o 5 10 1 0.05 -0.24 0.60 o 6 10 1 148.21 158.33 1.81 o 7 10 1 91.67 94.35 1.86 o 8 10 1 0.13 0.34 0.35 o -8 11 1 13.46 10.51 0.92 o -7 11 1 132.85 154.57 2.09 o -6 11 1 82.15 88.23 1.30 o -5 11 1 52.13 51.18 1.40 o -4 11 1 95.56 95.40 2.09 o -3 11 1 57.89 52.44 1.17 o -2 11 1 0.45 -0.34 0.34 o -1 11 1 558.84 593.76 3.97 o 0 11 1 141.04 150.92 1.62 o 1 11 1 37.81 36.61 1.05 o 2 11 1 184.65 176.27 2.04 o 3 11 1 11.96 10.90 1.11 o 4 11 1 22.77 22.26 1.02 o 5 11 1 0.56 0.29 0.31 o 6 11 1 37.27 34.10 1.10 o 7 11 1 460.02 495.90 11.45 o -8 12 1 11.41 8.99 1.08 o -7 12 1 1.79 0.99 0.32 o -6 12 1 3.38 2.13 0.31 o -5 12 1 62.89 65.06 1.19 o -4 12 1 423.63 446.45 5.41 o -3 12 1 62.43 57.93 1.12 o -2 12 1 736.48 802.33 6.91 o -1 12 1 54.30 56.55 1.26 o 0 12 1 133.55 140.24 4.73 o 1 12 1 0.23 -0.38 0.38 o 2 12 1 9.41 7.68 0.84 o 3 12 1 156.41 156.13 2.91 o 4 12 1 24.78 21.85 0.96 o 5 12 1 2.26 1.00 0.28 o 6 12 1 0.80 0.63 0.36 o 7 12 1 31.42 29.81 1.54 o -7 13 1 65.65 57.59 1.46 o -6 13 1 4.57 4.39 0.76 o -5 13 1 17.06 15.72 0.75 o -4 13 1 39.95 37.94 1.34 o -3 13 1 52.51 51.24 1.04 o -2 13 1 24.57 23.13 1.43 o -1 13 1 0.23 -0.49 0.49 o 0 13 1 151.13 146.59 2.49 o 1 13 1 69.75 65.14 1.12 o 2 13 1 97.26 89.52 1.54 o 3 13 1 26.68 24.50 0.93 o 4 13 1 65.26 65.33 1.57 o 5 13 1 9.17 10.33 1.42 o 6 13 1 8.23 6.01 0.58 o -6 14 1 76.02 69.55 2.18 o -5 14 1 13.00 10.00 0.92 o -4 14 1 94.21 94.46 1.92 o -3 14 1 200.08 219.58 2.39 o -2 14 1 13.69 16.40 0.98 o -1 14 1 12.79 12.93 1.02 o 0 14 1 427.48 458.02 5.13 o 1 14 1 41.55 39.10 0.89 o 2 14 1 12.64 11.65 0.61 o 3 14 1 10.40 9.35 0.82 o 4 14 1 2.78 2.47 0.36 o 5 14 1 0.45 -0.12 0.45 o -5 15 1 31.58 30.80 1.00 o -4 15 1 54.91 49.63 1.24 o -3 15 1 87.81 82.18 1.42 o -2 15 1 3.06 2.38 0.32 o -1 15 1 143.14 141.10 3.03 o 0 15 1 38.57 30.71 1.11 o 1 15 1 8.73 8.21 0.69 o 2 15 1 15.34 11.96 0.69 o 3 15 1 5.43 4.60 0.60 o 4 15 1 0.53 0.04 0.34 o 5 15 1 0.80 0.58 1.06 o -4 16 1 9.92 8.38 0.78 o -3 16 1 155.03 153.31 2.89 o -2 16 1 243.96 239.50 5.07 o -1 16 1 0.01 0.30 0.39 o 0 16 1 26.26 19.39 1.41 o 1 16 1 64.54 65.92 2.48 o 2 16 1 37.71 34.70 1.48 o 3 16 1 116.66 105.97 2.76 o -2 17 1 11.78 11.17 1.48 o -1 17 1 6.91 6.79 0.72 o 0 17 1 127.39 128.86 2.52 o 1 17 1 135.14 133.13 2.16 o -10 0 2 19.12 13.44 0.98 o -8 0 2 531.38 612.93 7.80 o -6 0 2 365.60 366.71 3.65 o -4 0 2 36.70 27.68 0.72 o -2 0 2 1552.76 1487.98 8.47 o 0 0 2 130.93 129.39 3.07 o 2 0 2 169.70 171.35 2.55 o 4 0 2 304.99 267.12 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