#------------------------------------------------------------------------------ #$Date: 2016-04-06 13:46:40 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181860 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/3/50/00/3500021.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_3500021 _cell_angle_alpha 90.000 _cell_angle_beta 100.411 _cell_angle_gamma 90.000 _cell_length_a 3.9122 _cell_length_b 13.6040 _cell_length_c 7.4016 _exptl_crystal_F_000 160.00 _reflns_d_resolution_high 0.8204 _cod_data_source_file naphtcn.fcf _cod_data_source_block naphtcn #BEGIN Tags that were not found in dictionaries: _shelx_title ' naphtcn in P21 #4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 56.59 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' 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 1 -15 0 4.50 4.34 0.14 o 2 -15 0 31.32 31.02 1.13 o 1 -14 0 10.36 10.60 0.18 o 2 -14 0 6.81 6.97 0.26 o 1 -13 0 23.99 28.43 0.38 o 2 -13 0 1.54 1.85 0.09 o 0 -12 0 0.71 0.84 0.05 o 1 -12 0 19.52 24.51 0.38 o 2 -12 0 3.50 4.76 0.21 o 3 -12 0 1.26 1.39 0.10 o 1 -11 0 3.02 3.09 0.07 o 2 -11 0 12.37 13.28 0.25 o 3 -11 0 8.40 8.39 0.23 o 0 -10 0 2.23 1.84 0.05 o 1 -10 0 3.85 4.15 0.10 o 2 -10 0 0.45 0.82 0.11 o 3 -10 0 16.34 14.33 0.36 o 1 -9 0 8.93 9.51 0.16 o 2 -9 0 10.95 12.06 0.22 o 3 -9 0 7.43 7.98 0.22 o 0 -8 0 190.93 196.40 2.37 o 1 -8 0 16.35 19.99 0.30 o 2 -8 0 1.50 1.78 0.07 o 3 -8 0 8.69 8.03 0.22 o 4 -8 0 6.06 6.27 0.48 o 1 -7 0 37.81 46.29 0.82 o 2 -7 0 2.14 2.78 0.09 o 3 -7 0 2.83 2.50 0.26 o 4 -7 0 9.88 9.86 0.40 o 2 -6 0 57.15 56.98 1.10 o 3 -6 0 3.22 3.43 0.21 o 4 -6 0 4.44 5.06 0.21 o 2 -5 0 148.81 150.91 2.80 o 3 -5 0 7.25 7.31 0.20 o 4 -5 0 13.41 13.91 0.40 o 1 -4 0 0.77 0.83 0.13 o 2 -4 0 213.47 211.84 4.05 o 3 -4 0 0.36 0.38 0.07 o 4 -4 0 0.05 0.07 0.09 o 1 -3 0 1159.88 1494.81 93.94 o 2 -3 0 132.02 129.23 3.34 o 3 -3 0 64.95 63.46 1.21 o 4 -3 0 0.70 0.60 0.09 o 1 -2 0 3200.34 4083.26 140.40 o 2 -2 0 210.42 244.84 8.99 o 3 -2 0 29.44 30.91 0.75 o 4 -2 0 10.98 11.29 0.38 o 1 -1 0 642.61 817.72 32.22 o 2 -1 0 85.12 93.67 3.00 o 3 -1 0 15.50 15.33 0.49 o 4 -1 0 10.17 10.93 0.57 o 1 0 0 90.59 120.70 3.54 o 2 0 0 250.30 290.27 8.40 o 3 0 0 113.12 118.53 4.38 o 4 0 0 3.80 3.90 0.19 o 1 1 0 641.97 773.54 18.30 o 2 1 0 85.14 93.59 2.46 o 3 1 0 15.58 14.41 0.61 o 4 1 0 10.11 10.71 0.47 o 1 2 0 3202.80 3803.85 90.92 o 2 2 0 210.74 246.00 6.39 o 3 2 0 29.56 28.99 1.01 o 4 2 0 10.98 10.94 0.34 o 1 3 0 1160.76 1411.55 39.75 o 2 3 0 131.58 146.71 3.93 o 3 3 0 64.93 60.54 2.05 o 4 3 0 0.69 0.42 0.09 o 1 4 0 0.79 0.83 0.06 o 2 4 0 213.89 236.77 5.23 o 3 4 0 0.36 0.26 0.08 o 4 4 0 0.05 -0.03 0.11 o 1 5 0 218.31 281.76 7.84 o 2 5 0 149.04 161.96 3.94 o 3 5 0 7.23 5.75 0.35 o 4 5 0 13.47 11.89 0.83 o 1 6 0 102.33 137.31 3.48 o 2 6 0 57.19 58.31 1.37 o 1 7 0 37.90 51.48 1.22 o 2 7 0 2.14 2.51 0.12 o 1 8 0 16.47 20.79 0.58 o 2 8 0 1.49 1.56 0.09 o 1 9 0 8.90 9.08 0.30 o 2 9 0 10.91 10.47 0.33 o 1 10 0 3.86 3.10 0.37 o 1 11 0 3.03 2.24 0.18 o -2 -15 1 10.51 14.38 0.57 o -1 -15 1 3.27 3.79 0.16 o 1 -15 1 73.70 76.35 1.55 o -2 -14 1 9.41 12.04 0.29 o -1 -14 1 9.29 10.80 0.19 o 0 -14 1 9.46 9.43 0.16 o 1 -14 1 103.72 109.58 1.68 o 2 -14 1 10.30 10.91 0.25 o -2 -13 1 2.29 2.55 0.09 o -1 -13 1 17.90 23.12 0.35 o 0 -13 1 74.95 84.76 0.99 o 1 -13 1 62.15 69.60 0.94 o 2 -13 1 3.53 4.01 0.11 o -3 -12 1 3.88 4.04 0.19 o -2 -12 1 43.36 45.98 0.79 o -1 -12 1 11.92 14.71 0.32 o 0 -12 1 112.40 128.76 1.29 o 1 -12 1 37.23 40.82 0.51 o 2 -12 1 14.22 13.63 0.28 o 3 -12 1 0.84 0.72 0.07 o -3 -11 1 1.10 1.28 0.09 o -2 -11 1 8.12 9.17 0.19 o -1 -11 1 4.08 4.33 0.10 o 0 -11 1 81.04 90.54 0.78 o 1 -11 1 2.18 2.18 0.06 o 2 -11 1 19.84 18.32 0.36 o 3 -11 1 13.45 12.26 0.35 o -3 -10 1 1.56 1.82 0.19 o -2 -10 1 9.81 10.47 0.21 o -1 -10 1 158.96 198.31 3.24 o 0 -10 1 38.95 42.46 0.37 o 1 -10 1 5.12 5.51 0.09 o 2 -10 1 5.20 4.77 0.14 o 3 -10 1 38.95 35.81 0.93 o -3 -9 1 6.41 6.00 0.21 o -2 -9 1 7.12 7.31 0.16 o -1 -9 1 4.30 4.99 0.10 o 0 -9 1 43.00 48.62 0.42 o 1 -9 1 5.06 5.82 0.10 o 2 -9 1 84.92 83.27 1.47 o 3 -9 1 0.04 0.00 0.07 o -4 -8 1 21.88 23.76 0.85 o -3 -8 1 1.28 0.90 0.09 o -2 -8 1 3.52 3.41 0.10 o -1 -8 1 190.68 219.46 2.97 o 0 -8 1 63.16 68.14 0.59 o 1 -8 1 0.64 0.57 0.03 o 2 -8 1 17.85 18.83 0.44 o 3 -8 1 23.61 23.08 0.52 o -4 -7 1 28.10 29.23 0.79 o -3 -7 1 85.28 83.24 1.87 o -2 -7 1 3.40 3.86 0.11 o -1 -7 1 18.16 21.03 0.30 o 1 -7 1 99.49 99.69 1.33 o 2 -7 1 25.62 25.26 0.50 o 3 -7 1 5.79 5.76 0.18 o 4 -7 1 3.86 3.70 0.26 o -4 -6 1 6.53 7.56 0.25 o -3 -6 1 154.57 155.81 3.42 o -2 -6 1 3.86 3.57 0.11 o 1 -6 1 103.02 105.01 4.63 o 2 -6 1 1.81 1.68 0.07 o 3 -6 1 14.49 14.90 0.35 o 4 -6 1 12.93 13.30 0.53 o -4 -5 1 5.18 5.75 0.21 o -3 -5 1 137.00 133.86 2.85 o -2 -5 1 159.85 149.87 2.64 o 2 -5 1 38.48 35.85 0.71 o 3 -5 1 4.84 4.72 0.16 o 4 -5 1 7.10 6.43 0.24 o -4 -4 1 5.49 5.94 0.22 o -3 -4 1 13.48 13.63 0.46 o -2 -4 1 933.47 884.24 19.26 o 1 -4 1 137.92 165.59 9.68 o 2 -4 1 13.79 13.55 0.25 o 3 -4 1 0.03 -0.06 0.06 o 4 -4 1 4.33 5.28 0.21 o -4 -3 1 2.60 2.45 0.14 o -3 -3 1 10.76 11.21 0.27 o -2 -3 1 384.60 379.92 8.49 o -1 -3 1 373.39 451.51 16.03 o 1 -3 1 144.41 162.72 6.09 o 2 -3 1 85.88 80.76 1.39 o 3 -3 1 37.06 39.20 0.79 o 4 -3 1 0.73 0.66 0.09 o -4 -2 1 10.11 9.63 0.32 o -3 -2 1 62.55 60.25 1.20 o -2 -2 1 131.84 144.36 5.23 o -1 -2 1 1359.26 1642.78 57.72 o 0 -2 1 278.82 340.25 14.02 o 1 -2 1 10.55 11.65 0.46 o 2 -2 1 52.70 47.90 1.23 o 3 -2 1 0.03 0.10 0.07 o 4 -2 1 0.88 0.73 0.11 o -4 -1 1 23.05 21.89 0.64 o -3 -1 1 16.51 15.71 0.31 o -2 -1 1 7.34 7.56 0.34 o -1 -1 1 1888.46 2111.23 69.42 o 0 -1 1 408.76 462.97 14.65 o 1 -1 1 358.74 395.71 12.52 o 2 -1 1 45.72 49.93 1.90 o 3 -1 1 5.97 6.17 0.22 o 4 -1 1 4.16 4.38 0.18 o -4 0 1 21.63 23.54 0.66 o -3 0 1 0.13 -0.14 0.14 o -2 0 1 1.51 1.67 0.10 o -1 0 1 1.45 1.14 0.06 o 0 0 1 827.30 939.95 26.17 o 1 0 1 177.05 183.28 5.23 o 2 0 1 0.12 -0.11 0.11 o 3 0 1 8.20 6.12 0.26 o 4 0 1 1.19 1.38 0.10 o -4 1 1 23.11 23.33 0.64 o -3 1 1 16.49 15.30 0.55 o -2 1 1 7.34 6.73 0.33 o -1 1 1 1887.27 2380.63 62.24 o 0 1 1 409.96 442.06 13.82 o 1 1 1 358.06 382.28 11.15 o 2 1 1 45.75 51.61 1.48 o 3 1 1 5.99 5.31 0.29 o 4 1 1 4.15 4.47 0.24 o -4 2 1 10.11 9.76 0.31 o -3 2 1 62.35 57.62 2.21 o -2 2 1 131.93 138.11 3.08 o -1 2 1 1357.66 1689.08 53.08 o 0 2 1 278.15 304.43 11.28 o 1 2 1 10.57 11.43 0.35 o 2 2 1 52.74 52.05 1.32 o 3 2 1 0.03 -0.14 0.14 o 4 2 1 0.88 0.80 0.09 o -4 3 1 2.59 2.49 0.15 o -3 3 1 10.79 10.66 0.42 o -2 3 1 384.47 411.02 8.73 o -1 3 1 373.80 471.24 14.73 o 0 3 1 706.99 790.55 36.28 o 1 3 1 144.30 156.90 5.07 o 2 3 1 85.88 87.06 2.42 o 3 3 1 37.07 35.93 1.51 o 4 3 1 0.73 0.76 0.08 o -3 4 1 13.39 11.65 0.50 o -2 4 1 933.10 968.81 20.43 o -1 4 1 41.61 52.12 1.68 o 0 4 1 230.12 254.07 11.67 o 1 4 1 137.63 161.20 4.06 o 2 4 1 13.77 14.33 0.44 o 3 4 1 0.03 -0.09 0.09 o 4 4 1 4.30 4.49 0.17 o -3 5 1 136.92 123.43 3.37 o -2 5 1 160.04 163.61 3.64 o -1 5 1 56.99 73.22 2.35 o 0 5 1 252.66 278.41 18.60 o 1 5 1 162.71 190.94 4.78 o 2 5 1 38.62 39.16 1.10 o 4 5 1 7.12 5.69 0.28 o -3 6 1 154.82 143.48 9.48 o -2 6 1 3.92 4.17 0.21 o -1 6 1 78.34 97.19 3.58 o 0 6 1 247.69 278.08 11.92 o 1 6 1 103.21 122.14 2.97 o 2 6 1 1.82 1.60 0.12 o -2 7 1 3.43 3.69 0.14 o -1 7 1 18.26 22.99 0.96 o 0 7 1 86.22 98.00 4.21 o 1 7 1 99.49 110.46 2.81 o 2 7 1 25.47 25.34 0.77 o -2 8 1 3.57 3.03 0.14 o -1 8 1 191.07 230.66 8.97 o 0 8 1 63.29 69.99 2.90 o 1 8 1 0.63 0.63 0.06 o 2 8 1 17.82 18.09 0.58 o -2 9 1 7.11 6.45 0.23 o -1 9 1 4.26 5.46 0.28 o 0 9 1 42.96 47.74 3.20 o 1 9 1 5.06 5.63 0.21 o 2 9 1 85.20 78.81 2.54 o -1 10 1 158.67 196.03 6.07 o 0 10 1 39.09 38.31 2.81 o 1 10 1 5.10 5.16 0.29 o -1 11 1 4.06 3.61 0.18 o 1 11 1 2.22 1.47 0.12 o -1 -15 2 8.00 8.11 0.45 o 0 -15 2 11.11 9.48 0.23 o 1 -15 2 19.46 17.55 0.37 o -2 -14 2 5.13 5.75 0.15 o -1 -14 2 0.23 0.22 0.05 o 0 -14 2 7.45 6.55 0.13 o 1 -14 2 39.58 39.20 0.63 o 2 -14 2 3.23 3.30 0.14 o -2 -13 2 7.65 8.06 0.19 o -1 -13 2 1.56 1.72 0.06 o 0 -13 2 157.17 172.05 2.19 o 1 -13 2 1.94 1.69 0.06 o 2 -13 2 9.46 9.05 0.21 o -3 -12 2 33.91 32.41 0.93 o -2 -12 2 18.03 19.04 0.39 o -1 -12 2 29.75 31.73 0.40 o 0 -12 2 72.99 80.29 0.96 o 1 -12 2 6.04 5.29 0.11 o 2 -12 2 1.75 1.63 0.08 o -3 -11 2 9.94 9.10 0.26 o -2 -11 2 12.75 12.02 0.27 o -1 -11 2 191.88 211.79 2.43 o 0 -11 2 44.88 46.58 0.52 o 1 -11 2 57.72 60.97 0.82 o 2 -11 2 15.44 15.94 0.35 o 3 -11 2 6.02 5.73 0.18 o -3 -10 2 20.53 19.53 0.46 o -2 -10 2 39.46 40.68 0.79 o -1 -10 2 236.43 256.40 2.87 o 0 -10 2 10.63 11.32 0.15 o 1 -10 2 1.90 1.80 0.06 o 2 -10 2 4.28 4.67 0.15 o 3 -10 2 0.50 0.38 0.07 o -3 -9 2 1.97 2.02 0.10 o -2 -9 2 189.54 199.78 3.49 o -1 -9 2 48.43 46.82 0.53 o 0 -9 2 28.40 26.44 0.28 o 1 -9 2 8.90 9.65 0.16 o 2 -9 2 34.98 36.00 0.75 o 3 -9 2 0.68 0.54 0.07 o -4 -8 2 74.80 74.31 2.87 o -3 -8 2 12.50 11.08 0.29 o -2 -8 2 213.04 214.52 3.78 o -1 -8 2 66.76 68.28 0.75 o 0 -8 2 20.96 20.46 0.22 o 1 -8 2 80.52 86.40 1.22 o 2 -8 2 21.71 19.50 0.36 o 3 -8 2 3.13 2.88 0.14 o -4 -7 2 34.39 35.14 1.54 o -3 -7 2 6.79 6.91 0.27 o -2 -7 2 44.30 40.89 0.79 o -1 -7 2 54.44 48.80 0.64 o 0 -7 2 38.07 34.45 0.42 o 1 -7 2 15.83 16.91 0.29 o 2 -7 2 4.97 4.82 0.15 o 3 -7 2 1.91 1.31 0.09 o -4 -6 2 14.24 13.82 0.60 o -3 -6 2 197.57 195.08 4.31 o -2 -6 2 20.58 19.06 0.39 o -1 -6 2 18.93 17.44 0.42 o 1 -6 2 160.89 142.13 2.44 o 2 -6 2 1.34 1.23 0.07 o 3 -6 2 17.29 16.23 0.41 o 4 -6 2 4.27 3.86 0.19 o -4 -5 2 11.55 10.78 0.33 o -3 -5 2 12.44 12.54 0.34 o -2 -5 2 9.13 8.57 0.19 o 1 -5 2 71.13 63.46 1.57 o 2 -5 2 5.34 4.80 0.14 o 3 -5 2 16.61 16.55 0.42 o 4 -5 2 5.95 5.49 0.17 o -4 -4 2 4.65 4.76 0.21 o -3 -4 2 72.73 68.00 1.39 o -2 -4 2 26.62 26.21 0.48 o -1 -4 2 71.00 78.60 3.27 o 0 -4 2 165.35 184.07 11.50 o 1 -4 2 25.73 24.41 1.45 o 2 -4 2 7.18 6.54 0.17 o 3 -4 2 41.49 45.26 1.02 o 4 -4 2 13.71 15.83 0.49 o -4 -3 2 2.19 2.32 0.16 o -3 -3 2 13.21 12.94 0.29 o -2 -3 2 10.72 10.16 0.27 o -1 -3 2 295.32 313.50 11.31 o 0 -3 2 249.08 267.09 11.48 o 1 -3 2 4.29 3.96 0.20 o 2 -3 2 1.60 1.62 0.06 o 3 -3 2 21.05 21.74 0.47 o 4 -3 2 19.01 21.09 0.55 o -4 -2 2 0.72 0.96 0.10 o -3 -2 2 0.79 0.74 0.07 o -2 -2 2 10.39 10.36 0.51 o -1 -2 2 55.20 57.36 2.78 o 0 -2 2 88.36 87.44 2.70 o 1 -2 2 37.43 36.46 1.19 o 2 -2 2 170.74 162.59 2.98 o 3 -2 2 36.39 41.02 0.96 o 4 -2 2 23.57 25.46 0.80 o -4 -1 2 0.74 0.88 0.23 o -3 -1 2 1.52 1.29 0.08 o -2 -1 2 88.37 91.28 2.80 o -1 -1 2 29.53 28.33 1.18 o 0 -1 2 213.98 222.91 7.23 o 1 -1 2 115.11 121.74 3.92 o 2 -1 2 65.90 66.46 2.21 o 3 -1 2 2.74 1.96 0.18 o 4 -1 2 13.44 13.62 0.39 o -4 0 2 14.79 16.18 0.86 o -3 0 2 0.05 0.07 0.12 o -2 0 2 33.37 30.67 1.13 o -1 0 2 59.70 57.18 1.60 o 0 0 2 237.69 250.78 7.03 o 1 0 2 415.57 443.33 14.07 o 2 0 2 22.97 18.30 0.63 o 3 0 2 48.59 46.94 1.49 o 4 0 2 32.19 34.13 0.88 o -4 1 2 0.75 1.21 0.22 o -3 1 2 1.53 1.21 0.15 o -2 1 2 88.30 90.36 2.51 o -1 1 2 29.28 29.14 0.87 o 0 1 2 214.42 222.45 6.82 o 1 1 2 115.08 120.37 3.48 o 2 1 2 65.94 68.10 2.21 o 3 1 2 2.74 1.79 0.16 o 4 1 2 13.45 14.00 0.39 o -4 2 2 0.71 1.03 0.10 o -3 2 2 0.81 0.53 0.11 o -2 2 2 10.36 9.84 0.24 o -1 2 2 55.17 60.78 1.68 o 0 2 2 88.47 80.40 2.31 o 1 2 2 37.45 36.06 1.19 o 2 2 2 171.14 173.16 4.82 o 4 2 2 23.66 24.87 0.65 o -4 3 2 2.19 2.26 0.12 o -3 3 2 13.25 11.83 0.45 o -2 3 2 10.67 10.08 0.27 o -1 3 2 296.05 320.66 9.78 o 0 3 2 248.78 257.64 7.99 o 1 3 2 4.27 3.73 0.19 o 2 3 2 1.58 1.75 0.12 o 4 3 2 19.00 20.75 0.55 o -4 4 2 4.62 4.66 0.26 o -3 4 2 72.90 64.03 1.94 o -2 4 2 26.61 28.60 0.66 o -1 4 2 70.90 77.05 2.39 o 0 4 2 165.37 180.26 6.43 o 1 4 2 25.87 24.35 0.81 o 2 4 2 7.18 6.58 0.25 o 4 4 2 13.70 14.82 0.42 o -3 5 2 12.37 10.75 0.43 o -2 5 2 9.09 8.93 0.24 o -1 5 2 72.66 71.06 2.22 o 0 5 2 110.21 127.43 4.53 o 1 5 2 71.15 72.55 2.21 o 2 5 2 5.36 5.12 0.21 o 4 5 2 5.95 4.90 0.17 o -2 6 2 20.60 19.39 0.48 o -1 6 2 18.88 19.73 0.60 o 0 6 2 192.77 214.03 6.67 o 1 6 2 160.93 161.51 4.80 o 2 6 2 1.37 1.06 0.10 o 4 6 2 4.26 3.98 0.20 o -2 7 2 44.50 40.93 0.99 o -1 7 2 54.25 53.16 1.61 o 0 7 2 38.12 38.66 1.28 o 1 7 2 15.88 17.23 0.58 o 2 7 2 4.98 4.48 0.21 o -2 8 2 212.84 214.32 5.44 o -1 8 2 66.74 69.35 2.21 o 0 8 2 20.99 20.87 0.77 o 1 8 2 80.57 90.30 2.45 o 2 8 2 21.79 17.90 0.68 o -2 9 2 189.33 192.95 4.60 o -1 9 2 48.46 45.54 1.52 o 0 9 2 28.33 25.40 0.85 o 1 9 2 8.89 9.46 0.35 o -1 10 2 236.48 236.10 7.30 o 0 10 2 10.63 10.86 0.59 o 1 10 2 1.88 1.60 0.13 o -1 11 2 191.90 187.60 5.74 o 0 11 2 44.68 39.98 1.76 o -1 -15 3 13.40 12.72 0.72 o 0 -15 3 2.03 1.72 0.08 o -2 -14 3 0.45 0.29 0.06 o -1 -14 3 1.66 1.75 0.13 o 0 -14 3 7.36 7.01 0.17 o 1 -14 3 7.58 7.69 0.16 o -2 -13 3 5.64 5.39 0.18 o -1 -13 3 7.16 7.16 0.23 o 0 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