#------------------------------------------------------------------------------ #$Date: 2010-01-22 14:33:52 +0200 (Fri, 22 Jan 2010) $ #$Revision: 960 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224426.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_2224426_Fobs loop_ _publ_author_name 'Czapik, Agnieszka' 'Gdaniec, Maria' _publ_section_title ; Phenazine--naphthalene-1,5-diamine--water (1/1/2) ; _journal_coeditor_code RZ2392 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3177 _journal_volume 65 _journal_year 2009 _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 112.508 _cell_angle_gamma 90.000 _cell_length_a 13.0395 _cell_length_b 4.9266 _cell_length_c 15.7211 _exptl_crystal_F_000 396.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file rz2392Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aga30 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 87.08 _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 4 0 0 3677.36 3321.79 14.44 o 6 0 0 240.52 210.97 1.63 o 8 0 0 88.34 97.80 2.05 o 10 0 0 1174.36 1452.96 19.11 o 12 0 0 359.35 374.36 7.19 o 14 0 0 20.75 25.93 6.35 o 1 1 0 299.38 303.99 2.55 o 2 1 0 6115.97 5784.23 11.59 o 3 1 0 3782.83 3818.52 23.09 o 4 1 0 251.82 269.02 3.00 o 5 1 0 95.11 94.04 4.34 o 6 1 0 4.06 1.94 0.70 o 7 1 0 40.32 56.94 1.36 o 8 1 0 134.21 125.66 1.51 o 9 1 0 2.13 2.13 1.19 o 10 1 0 68.89 66.61 1.56 o 11 1 0 73.33 73.59 1.75 o 12 1 0 207.75 217.77 4.85 o 13 1 0 9.59 14.62 2.71 o 14 1 0 16.19 19.76 3.19 o 0 2 0 587.85 600.69 5.54 o 1 2 0 40.46 38.49 1.29 o 2 2 0 205.01 219.60 4.27 o 3 2 0 79.49 116.10 1.90 o 4 2 0 527.09 537.69 4.86 o 5 2 0 1.18 8.56 1.13 o 6 2 0 19.76 25.52 1.74 o 7 2 0 105.23 127.04 3.98 o 8 2 0 353.33 353.31 4.30 o 9 2 0 5.37 6.05 1.72 o 10 2 0 3.55 5.91 1.92 o 11 2 0 115.21 103.97 2.64 o 12 2 0 0.65 0.07 2.05 o 13 2 0 1.65 2.05 3.10 o 1 3 0 10.95 13.97 0.97 o 2 3 0 229.75 231.64 2.67 o 3 3 0 194.30 182.04 5.15 o 4 3 0 15.46 18.05 2.27 o 5 3 0 0.15 1.09 1.72 o 6 3 0 30.68 30.90 1.59 o 7 3 0 67.74 61.48 4.18 o 8 3 0 179.72 151.68 3.19 o 9 3 0 210.52 172.20 3.65 o 10 3 0 27.91 14.28 2.82 o 11 3 0 29.63 22.71 3.16 o 12 3 0 11.61 10.20 3.19 o 0 4 0 133.55 138.34 3.15 o 1 4 0 15.33 13.92 1.80 o 2 4 0 16.08 16.75 2.53 o 3 4 0 15.56 16.61 2.38 o 4 4 0 17.67 16.21 2.32 o 5 4 0 95.38 93.91 3.15 o 6 4 0 35.35 28.68 2.95 o 7 4 0 155.05 162.93 4.18 o 8 4 0 2.85 3.88 5.00 o 9 4 0 5.29 5.16 3.71 o 10 4 0 4.29 2.13 4.12 o 1 5 0 23.02 28.89 3.28 o 2 5 0 148.37 166.34 6.30 o 3 5 0 15.67 23.13 5.33 o 4 5 0 3.90 14.85 5.33 o 5 5 0 12.63 8.81 3.44 o 6 5 0 15.58 11.36 5.44 o 7 5 0 32.14 37.04 6.04 o -13 0 1 29.04 29.60 3.59 o -11 0 1 96.93 100.61 2.20 o -9 0 1 238.74 244.31 4.08 o -7 0 1 25.44 25.64 0.94 o -5 0 1 1098.54 1021.14 5.88 o -3 0 1 576.40 536.02 1.74 o 3 0 1 525.44 449.62 4.25 o 5 0 1 304.76 249.28 2.05 o 7 0 1 1236.34 1228.66 6.40 o 9 0 1 204.10 287.70 3.76 o 11 0 1 596.77 588.87 5.89 o 13 0 1 13.51 18.73 4.04 o -14 1 1 123.84 130.13 3.85 o -13 1 1 100.94 98.72 2.78 o -12 1 1 76.52 74.58 2.07 o -11 1 1 110.52 104.68 2.76 o -10 1 1 0.03 -0.13 0.30 o -9 1 1 49.96 44.26 1.09 o -8 1 1 100.10 96.79 1.69 o -7 1 1 336.35 352.03 3.13 o -6 1 1 644.40 669.65 7.67 o -5 1 1 513.49 538.35 6.92 o -4 1 1 173.56 235.50 8.49 o -3 1 1 53.94 58.75 1.06 o -2 1 1 181.50 144.49 2.65 o -1 1 1 601.57 607.95 4.77 o 0 1 1 37.38 30.68 0.87 o 1 1 1 2147.28 2003.55 17.89 o 2 1 1 7582.27 7119.27 51.02 o 3 1 1 3908.53 3653.86 15.97 o 4 1 1 17.65 16.83 0.98 o 5 1 1 948.91 978.53 5.36 o 6 1 1 247.76 309.00 2.46 o 7 1 1 0.23 1.32 0.88 o 8 1 1 28.71 27.60 1.03 o 9 1 1 49.94 47.86 1.51 o 10 1 1 7.50 7.59 1.59 o 11 1 1 5.80 6.95 1.76 o 12 1 1 14.00 17.25 2.24 o 13 1 1 5.52 3.37 2.90 o -13 2 1 39.97 36.58 3.54 o -12 2 1 8.87 8.34 2.68 o -11 2 1 45.54 46.81 2.68 o -10 2 1 45.82 39.50 2.40 o -9 2 1 88.41 82.40 2.45 o -8 2 1 8.62 11.73 1.73 o -7 2 1 0.01 1.07 1.68 o -6 2 1 372.32 368.72 6.91 o -5 2 1 579.28 630.79 5.30 o -4 2 1 218.98 281.03 5.95 o -3 2 1 64.73 80.46 1.27 o -2 2 1 289.75 264.40 2.22 o -1 2 1 1865.56 1939.58 12.91 o 0 2 1 656.68 595.18 5.70 o 1 2 1 959.21 923.15 4.36 o 2 2 1 163.81 187.84 5.54 o 3 2 1 846.19 905.22 6.18 o 4 2 1 2869.32 3004.83 16.35 o 5 2 1 1864.96 1762.26 7.56 o 6 2 1 514.97 525.13 6.79 o 7 2 1 365.84 362.58 3.65 o 8 2 1 0.05 1.15 1.22 o 9 2 1 157.28 150.10 2.77 o 10 2 1 54.71 53.19 2.20 o 11 2 1 181.06 156.03 2.74 o 12 2 1 2.47 1.97 2.26 o 13 2 1 0.72 4.92 2.91 o -12 3 1 13.65 9.82 3.18 o -11 3 1 25.49 23.57 3.08 o -10 3 1 12.59 7.56 2.47 o -9 3 1 3.97 2.69 2.39 o -8 3 1 10.00 7.81 2.52 o -7 3 1 0.55 0.71 2.20 o -6 3 1 0.61 1.44 1.78 o -5 3 1 15.25 14.54 1.86 o -4 3 1 55.98 56.97 2.12 o -3 3 1 3.70 1.33 1.05 o -2 3 1 80.15 98.13 1.82 o -1 3 1 1.71 5.04 1.34 o 0 3 1 529.15 554.72 3.49 o 1 3 1 164.31 157.97 2.94 o 2 3 1 49.98 58.01 1.56 o 3 3 1 83.23 96.48 3.48 o 4 3 1 3.20 2.39 1.29 o 5 3 1 7.97 7.41 1.58 o 6 3 1 12.80 9.43 1.78 o 7 3 1 154.23 148.48 3.07 o 8 3 1 3.36 4.42 2.12 o 9 3 1 17.20 16.13 2.56 o 10 3 1 0.15 2.73 2.47 o 11 3 1 0.65 0.92 1.90 o -10 4 1 0.55 -0.68 2.49 o -9 4 1 37.55 30.62 5.67 o -8 4 1 0.99 3.71 4.78 o -7 4 1 3.03 -0.02 1.79 o -6 4 1 72.95 62.26 2.82 o -5 4 1 111.01 112.53 3.31 o -4 4 1 86.62 92.90 3.03 o -3 4 1 445.27 447.34 6.87 o -2 4 1 2.63 3.51 2.13 o -1 4 1 28.75 29.92 2.08 o 0 4 1 45.81 40.75 1.83 o 1 4 1 1.30 0.99 1.63 o 2 4 1 46.38 55.23 2.41 o 3 4 1 6.36 6.81 2.27 o 4 4 1 2.43 3.69 2.42 o 5 4 1 16.92 14.34 3.04 o 6 4 1 94.97 112.88 3.60 o 7 4 1 2.40 0.20 0.67 o 8 4 1 1.60 -0.55 2.12 o 9 4 1 42.23 36.08 4.53 o 10 4 1 4.52 3.12 4.23 o -7 5 1 7.02 7.34 5.84 o -6 5 1 0.02 -2.59 4.86 o -5 5 1 23.21 21.39 3.64 o -4 5 1 183.54 194.36 7.95 o -3 5 1 210.17 217.70 6.89 o -2 5 1 245.66 264.29 5.54 o -1 5 1 39.39 44.16 3.48 o 0 5 1 3.25 -0.59 1.12 o 1 5 1 71.12 76.19 5.41 o 2 5 1 5.90 5.78 4.99 o 3 5 1 103.87 118.06 5.54 o 4 5 1 93.31 92.07 6.68 o 5 5 1 4.75 5.88 3.29 o 6 5 1 18.19 25.60 3.87 o 7 5 1 55.50 57.94 4.35 o -14 0 2 2.75 0.05 0.63 o -12 0 2 310.93 412.56 4.96 o -10 0 2 13.31 15.72 1.32 o -8 0 2 205.31 193.54 1.94 o -6 0 2 249.49 201.36 1.51 o -4 0 2 134.13 114.80 1.13 o 2 0 2 876.76 790.38 13.09 o 4 0 2 1852.73 1761.18 5.31 o 6 0 2 86.87 85.07 1.50 o 8 0 2 2186.15 2149.95 21.66 o 10 0 2 594.22 587.29 5.79 o 12 0 2 6.52 26.36 3.29 o -14 1 2 8.68 8.44 3.17 o -13 1 2 6.68 5.41 2.29 o -12 1 2 244.05 238.58 3.13 o -11 1 2 85.49 81.96 1.93 o -10 1 2 60.74 54.29 1.12 o -9 1 2 9.94 30.69 1.14 o -8 1 2 124.02 121.71 1.89 o -7 1 2 25.25 26.37 0.71 o -6 1 2 99.87 112.47 4.55 o -5 1 2 123.61 140.37 1.46 o -4 1 2 296.58 256.82 2.72 o -3 1 2 1464.46 1277.26 4.72 o -2 1 2 2009.98 2062.96 5.57 o -1 1 2 100.41 101.42 6.09 o 0 1 2 421.16 329.78 7.75 o 1 1 2 3897.83 3806.00 25.72 o 2 1 2 1190.76 1163.04 9.93 o 3 1 2 188.07 175.26 2.40 o 4 1 2 15.49 19.40 1.74 o 5 1 2 589.80 621.34 4.28 o 6 1 2 17.88 10.97 1.09 o 7 1 2 23.60 21.33 1.25 o 8 1 2 0.07 0.00 1.16 o 9 1 2 88.36 96.27 2.54 o 10 1 2 35.38 33.63 2.05 o 11 1 2 70.00 89.13 3.38 o 12 1 2 10.75 16.04 2.59 o 13 1 2 32.34 30.88 3.59 o -14 2 2 19.29 15.87 4.12 o -13 2 2 0.24 0.16 0.66 o -12 2 2 65.66 70.29 2.78 o -11 2 2 5.01 1.85 1.79 o -10 2 2 41.85 36.19 1.92 o -9 2 2 70.32 78.82 2.00 o -8 2 2 43.18 42.64 1.76 o -7 2 2 17.78 13.25 1.81 o -6 2 2 292.18 272.85 8.63 o -5 2 2 259.45 265.41 7.65 o -4 2 2 1136.57 1152.44 9.20 o -3 2 2 22.22 27.98 1.25 o -2 2 2 81.90 90.82 5.68 o -1 2 2 562.06 511.11 13.15 o 0 2 2 780.19 766.79 8.36 o 1 2 2 86.89 89.59 2.01 o 2 2 2 200.45 199.99 4.65 o 3 2 2 51.59 54.25 1.30 o 4 2 2 806.37 907.87 5.27 o 5 2 2 435.31 447.52 6.37 o 6 2 2 49.81 48.48 1.82 o 7 2 2 2.24 1.56 1.30 o 8 2 2 19.78 71.93 1.91 o 9 2 2 0.44 -0.30 0.82 o 10 2 2 6.97 6.13 2.45 o 11 2 2 12.47 12.02 2.06 o 12 2 2 185.83 176.63 4.30 o -12 3 2 0.27 20.00 3.38 o -11 3 2 151.00 137.63 4.27 o -10 3 2 3.26 4.55 2.24 o -9 3 2 97.90 87.78 3.33 o -8 3 2 113.93 107.93 5.04 o -7 3 2 0.69 2.32 1.96 o -6 3 2 33.95 29.04 3.44 o -5 3 2 1.06 3.47 1.67 o -4 3 2 221.08 202.58 3.51 o -3 3 2 226.15 243.27 2.42 o -2 3 2 398.77 456.74 2.79 o -1 3 2 1.21 2.88 1.20 o 0 3 2 89.84 82.51 3.03 o 1 3 2 351.28 378.30 6.57 o 2 3 2 72.62 73.20 1.78 o 3 3 2 36.19 27.38 1.08 o 4 3 2 62.29 59.91 1.41 o 5 3 2 8.61 9.08 1.44 o 6 3 2 365.93 373.44 3.78 o 7 3 2 239.93 244.97 3.83 o 8 3 2 651.64 620.24 6.21 o 9 3 2 30.21 26.68 2.85 o 10 3 2 1.12 -0.15 2.35 o 11 3 2 28.22 29.03 3.71 o -11 4 2 0.61 -1.02 2.79 o -10 4 2 22.79 24.66 5.36 o -9 4 2 68.62 62.22 5.18 o -8 4 2 108.19 93.41 5.27 o -7 4 2 0.15 -0.75 236.74 o -6 4 2 0.44 2.27 2.52 o -5 4 2 196.87 195.29 6.89 o -4 4 2 619.83 628.24 6.90 o -3 4 2 8.32 4.84 2.46 o -2 4 2 121.21 130.11 3.27 o -1 4 2 40.46 37.94 1.78 o 0 4 2 583.92 574.78 23.02 o 1 4 2 3.58 2.23 1.74 o 2 4 2 15.35 18.12 1.91 o 3 4 2 0.24 0.03 1.80 o 4 4 2 82.63 76.27 2.95 o 5 4 2 23.88 24.79 2.98 o 6 4 2 247.57 240.85 4.21 o 7 4 2 13.75 12.60 2.84 o 8 4 2 40.30 43.48 4.18 o 9 4 2 68.57 65.00 4.78 o -7 5 2 41.52 30.38 5.92 o -6 5 2 52.62 46.62 5.79 o -5 5 2 0.61 -0.98 6.84 o -4 5 2 0.04 -1.04 2.73 o -3 5 2 1.46 0.03 1.42 o -2 5 2 46.18 47.63 2.77 o -1 5 2 2.23 0.03 0.68 o 0 5 2 277.38 283.45 8.16 o 1 5 2 213.79 236.81 7.55 o 2 5 2 192.84 193.75 6.90 o 3 5 2 33.93 43.62 4.11 o 4 5 2 0.39 -1.28 2.61 o 5 5 2 21.83 17.07 3.82 o 6 5 2 21.07 21.04 3.29 o -15 0 3 29.01 21.16 6.81 o -13 0 3 98.95 87.40 3.53 o -11 0 3 473.96 483.58 6.50 o -9 0 3 28.73 29.29 1.02 o -7 0 3 882.77 863.94 7.84 o -5 0 3 644.42 620.11 3.68 o -3 0 3 626.59 735.22 4.02 o 1 0 3 2234.05 1926.65 6.76 o 3 0 3 404.21 361.74 5.41 o 5 0 3 104.22 88.72 1.57 o 7 0 3 35.62 55.23 1.56 o 9 0 3 177.88 164.24 5.28 o 11 0 3 56.01 59.09 6.33 o 13 0 3 28.89 28.22 5.61 o -14 1 3 239.59 251.50 4.79 o -13 1 3 302.66 306.14 4.97 o -12 1 3 60.54 62.32 1.89 o -11 1 3 9.14 9.00 1.30 o -10 1 3 125.50 186.02 3.26 o -9 1 3 362.46 340.87 2.51 o -8 1 3 109.82 115.20 2.17 o -7 1 3 51.75 59.45 1.55 o -6 1 3 775.78 831.16 7.70 o -5 1 3 455.73 448.19 4.61 o -4 1 3 338.31 309.73 1.74 o -3 1 3 3534.24 3606.56 4.45 o -2 1 3 2207.20 2049.89 5.84 o -1 1 3 5668.90 5147.98 12.27 o 0 1 3 583.03 926.81 35.53 o 1 1 3 10.11 30.61 2.20 o 2 1 3 720.04 706.30 6.78 o 3 1 3 97.90 86.31 1.39 o 4 1 3 35.61 57.47 2.32 o 5 1 3 461.96 486.09 3.48 o 6 1 3 320.49 295.95 2.91 o 7 1 3 0.18 -0.18 1.00 o 8 1 3 10.64 18.27 2.02 o 9 1 3 579.06 560.97 10.62 o 10 1 3 52.86 51.21 2.22 o 11 1 3 20.44 21.68 2.54 o 12 1 3 55.80 50.99 2.86 o -14 2 3 33.40 38.79 3.83 o -13 2 3 183.52 181.81 3.81 o -12 2 3 4.75 4.13 2.10 o -11 2 3 1.08 0.87 1.80 o -10 2 3 165.36 144.72 2.67 o -9 2 3 185.98 174.10 3.17 o -8 2 3 175.47 172.48 4.94 o -7 2 3 108.90 95.56 4.45 o -6 2 3 8.86 41.91 6.46 o -5 2 3 2.80 6.37 1.16 o -4 2 3 48.85 51.16 1.56 o -3 2 3 263.00 304.67 5.98 o -2 2 3 17.41 12.88 2.00 o -1 2 3 343.51 355.03 26.49 o 0 2 3 67.19 83.08 9.14 o 1 2 3 12.26 12.34 1.46 o 2 2 3 222.35 253.03 4.48 o 3 2 3 851.02 833.08 5.55 o 4 2 3 733.38 795.33 6.31 o 5 2 3 0.04 1.22 1.12 o 6 2 3 19.93 20.60 1.38 o 7 2 3 46.99 98.65 2.12 o 8 2 3 52.28 46.74 1.81 o 9 2 3 0.05 -0.03 2.21 o 10 2 3 74.80 70.25 2.64 o 11 2 3 12.95 10.06 2.39 o 12 2 3 61.06 66.77 2.90 o -13 3 3 57.36 55.15 3.87 o -12 3 3 139.16 128.85 3.60 o -11 3 3 9.27 8.33 2.67 o -10 3 3 12.21 11.08 3.14 o -9 3 3 55.01 43.03 4.42 o -8 3 3 136.81 127.58 5.37 o -7 3 3 44.58 43.02 2.07 o -6 3 3 1.36 1.13 1.78 o -5 3 3 18.50 16.85 1.68 o -4 3 3 350.18 353.98 4.47 o -3 3 3 134.69 142.06 2.91 o -2 3 3 278.95 318.15 5.84 o -1 3 3 647.70 642.73 4.45 o 0 3 3 0.90 3.06 1.37 o 1 3 3 150.14 132.02 5.17 o 2 3 3 160.91 167.59 2.61 o 3 3 3 225.30 207.56 3.69 o 4 3 3 3.42 4.68 1.22 o 5 3 3 15.53 13.54 1.56 o 6 3 3 377.15 399.64 4.58 o 7 3 3 80.89 68.08 3.18 o 8 3 3 52.02 50.09 2.86 o 9 3 3 19.72 18.41 3.78 o 10 3 3 37.38 34.78 4.40 o 11 3 3 29.03 39.47 5.10 o -11 4 3 2.25 -0.81 2.36 o -10 4 3 11.42 11.75 3.47 o -9 4 3 0.33 0.79 4.63 o -8 4 3 2.72 -0.22 2.91 o -7 4 3 171.07 171.57 6.44 o -6 4 3 30.93 32.67 4.04 o -5 4 3 621.91 650.38 9.02 o -4 4 3 0.05 -1.20 1.20 o -3 4 3 53.96 59.61 2.51 o -2 4 3 6.91 7.66 2.00 o -1 4 3 15.67 15.34 2.50 o 0 4 3 129.44 129.37 3.37 o 1 4 3 60.97 60.55 2.54 o 2 4 3 199.89 196.88 3.23 o 3 4 3 108.75 109.94 3.39 o 4 4 3 6.21 23.67 2.84 o 5 4 3 211.23 207.94 3.92 o 6 4 3 5.52 6.08 2.52 o 7 4 3 303.96 327.36 6.45 o 8 4 3 19.01 17.26 3.36 o 9 4 3 74.85 66.05 5.13 o -8 5 3 54.48 50.47 7.21 o -7 5 3 0.41 1.14 5.36 o -6 5 3 53.80 41.73 5.91 o -5 5 3 13.93 11.64 4.67 o -4 5 3 30.53 28.45 5.33 o -3 5 3 1.55 -0.18 0.79 o -2 5 3 29.69 30.37 2.95 o -1 5 3 19.18 17.99 3.79 o 0 5 3 100.07 96.35 5.47 o 1 5 3 46.84 53.27 5.61 o 2 5 3 42.35 42.68 4.91 o 3 5 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