#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:42:37 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181187 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/66/2226623.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_2226623_Fobs loop_ _publ_author_name 'Li, Na' _publ_section_title ; N-Cyclohexylnicotinamide ; _journal_coeditor_code PK2247 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1759 _journal_volume 66 _journal_year 2010 _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 103.921 _cell_angle_gamma 90.000 _cell_length_a 17.5956 _cell_length_b 6.4050 _cell_length_c 10.1167 _exptl_crystal_F_000 440.00 _reflns_d_resolution_high 0.8401 _cod_data_source_file pk2247Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 091029C in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 117.02 _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 1711.36 1670.43 18.89 o 3 0 0 34.49 27.06 0.50 o 4 0 0 184.97 166.84 1.70 o 5 0 0 252.56 246.32 1.94 o 6 0 0 3168.34 3115.78 20.18 o 7 0 0 88.66 81.84 0.97 o 8 0 0 39.27 38.67 0.81 o 9 0 0 131.88 119.13 1.35 o 10 0 0 548.06 537.66 4.15 o 11 0 0 315.65 337.70 2.96 o 12 0 0 217.59 206.69 2.17 o 13 0 0 459.42 458.68 4.90 o 14 0 0 124.83 119.02 5.16 o 15 0 0 243.19 244.37 7.59 o 16 0 0 32.01 32.81 1.22 o 17 0 0 1.26 1.10 0.81 o 18 0 0 14.46 14.39 1.51 o 19 0 0 0.00 -0.52 0.91 o 20 0 0 70.71 80.85 3.29 o 1 1 0 73.91 87.83 0.76 o 2 1 0 1234.68 1160.80 7.49 o 3 1 0 10627.79 9303.04 79.76 o 4 1 0 3384.23 3195.45 16.07 o 5 1 0 136.69 141.11 1.11 o 6 1 0 1813.47 1781.09 8.11 o 7 1 0 2922.91 2892.78 14.41 o 8 1 0 365.59 353.51 2.34 o 9 1 0 410.84 449.22 2.77 o 10 1 0 304.23 288.79 2.04 o 11 1 0 131.52 135.99 1.29 o 12 1 0 224.50 217.21 1.78 o 13 1 0 229.07 232.23 1.92 o 14 1 0 2.96 3.98 0.34 o 15 1 0 0.06 0.11 0.37 o 16 1 0 0.04 -0.26 0.38 o 17 1 0 19.68 17.51 0.86 o 18 1 0 0.25 0.73 0.44 o 19 1 0 8.51 10.38 0.77 o 20 1 0 14.93 14.52 1.68 o 0 2 0 1620.52 1553.54 12.15 o 1 2 0 23.91 20.32 0.40 o 2 2 0 334.56 342.50 4.02 o 3 2 0 182.57 180.28 1.33 o 4 2 0 1916.93 1924.17 11.92 o 5 2 0 519.83 546.99 3.40 o 6 2 0 1474.91 1580.69 11.36 o 7 2 0 553.40 571.48 3.29 o 8 2 0 16.58 16.21 0.40 o 9 2 0 757.14 759.07 5.01 o 10 2 0 6.30 4.40 0.33 o 11 2 0 1.51 1.62 0.44 o 12 2 0 11.15 13.17 0.59 o 13 2 0 1.46 1.61 0.34 o 14 2 0 9.55 9.03 0.53 o 15 2 0 30.59 32.37 0.88 o 16 2 0 16.77 15.54 0.70 o 17 2 0 0.64 0.89 0.43 o 18 2 0 0.25 -0.09 0.43 o 19 2 0 0.35 0.07 0.47 o 1 3 0 96.67 102.21 0.89 o 2 3 0 10.93 14.28 0.32 o 3 3 0 1067.76 1087.94 5.68 o 4 3 0 57.74 46.24 0.94 o 5 3 0 64.12 81.15 0.95 o 6 3 0 85.92 79.73 0.91 o 7 3 0 136.09 145.12 1.35 o 8 3 0 145.75 145.86 1.39 o 9 3 0 5.51 5.87 0.42 o 10 3 0 117.45 115.74 1.62 o 11 3 0 2.21 2.23 0.38 o 12 3 0 35.01 34.85 0.97 o 13 3 0 127.22 120.21 1.83 o 14 3 0 21.06 15.81 0.76 o 15 3 0 36.97 37.96 1.11 o 16 3 0 4.11 2.11 0.61 o 17 3 0 6.45 6.39 0.79 o 18 3 0 19.57 20.82 1.67 o 0 4 0 12.46 16.39 0.51 o 1 4 0 79.77 80.58 0.87 o 2 4 0 2.65 3.35 0.22 o 3 4 0 5.20 9.44 0.33 o 4 4 0 302.54 304.24 2.23 o 5 4 0 0.00 -0.01 0.15 o 6 4 0 101.51 108.69 1.20 o 7 4 0 124.95 121.45 1.61 o 8 4 0 236.79 242.22 3.26 o 9 4 0 3.26 3.90 0.57 o 10 4 0 90.19 88.12 1.90 o 11 4 0 29.61 31.89 1.22 o 12 4 0 23.01 15.72 0.99 o 13 4 0 12.31 11.11 0.90 o 14 4 0 9.04 8.79 0.86 o 15 4 0 0.29 -0.04 0.54 o 16 4 0 0.87 0.66 0.57 o 17 4 0 0.01 -0.05 0.56 o 1 5 0 30.52 29.45 0.60 o 2 5 0 63.09 64.15 1.04 o 3 5 0 42.20 44.33 0.83 o 4 5 0 99.99 97.27 1.50 o 5 5 0 204.04 193.56 2.92 o 6 5 0 60.59 65.61 1.63 o 7 5 0 3.08 4.02 0.57 o 8 5 0 1.61 1.74 0.49 o 9 5 0 16.41 17.73 0.97 o 10 5 0 3.42 1.35 0.57 o 11 5 0 50.64 47.67 1.59 o 12 5 0 0.20 0.11 0.39 o 13 5 0 6.20 5.48 0.79 o 14 5 0 2.62 3.20 0.73 o 15 5 0 23.66 27.20 1.40 o 0 6 0 159.12 169.07 3.50 o 1 6 0 42.78 43.34 1.11 o 2 6 0 28.94 30.66 1.56 o 3 6 0 198.15 203.90 2.51 o 4 6 0 56.74 57.95 1.64 o 5 6 0 19.35 20.85 1.10 o 6 6 0 25.58 23.44 1.14 o 7 6 0 4.12 4.06 0.64 o 8 6 0 2.69 2.60 0.60 o 9 6 0 14.81 15.48 1.03 o 10 6 0 9.18 11.93 0.95 o 11 6 0 0.45 0.16 0.53 o 12 6 0 0.64 0.64 0.59 o 1 7 0 31.38 34.76 1.43 o 2 7 0 1.00 0.64 0.57 o 3 7 0 46.09 50.30 1.62 o 4 7 0 19.37 22.41 1.18 o 5 7 0 0.05 0.36 0.57 o 6 7 0 1.45 0.99 0.60 o 7 7 0 0.49 -0.31 0.51 o 8 7 0 1.30 1.35 0.65 o -20 1 1 0.59 0.97 0.51 o -19 1 1 5.21 6.61 0.67 o -18 1 1 1.65 1.84 0.48 o -17 1 1 0.01 -0.07 0.39 o -16 1 1 14.43 14.08 0.62 o -15 1 1 241.12 243.63 2.11 o -14 1 1 42.01 45.62 0.90 o -13 1 1 17.54 15.79 0.52 o -12 1 1 18.90 18.05 0.73 o -11 1 1 25.46 29.84 0.60 o -10 1 1 283.36 300.51 2.49 o -9 1 1 78.23 74.72 0.84 o -8 1 1 117.58 116.50 1.04 o -7 1 1 22.22 19.67 0.40 o -6 1 1 166.10 171.46 1.23 o -5 1 1 1195.14 1188.93 6.73 o -4 1 1 4923.49 4718.94 29.97 o -3 1 1 5511.08 5107.83 49.58 o -2 1 1 2125.43 1973.58 12.53 o -1 1 1 1309.35 1263.10 11.16 o 0 1 1 63.57 66.00 0.63 o 1 1 1 6250.97 5808.01 273.97 o 2 1 1 246.85 246.40 2.29 o 3 1 1 0.04 -0.41 0.27 o 4 1 1 970.38 947.80 4.91 o 5 1 1 548.72 553.39 3.04 o 6 1 1 958.75 1010.79 5.28 o 7 1 1 101.40 93.52 0.86 o 8 1 1 0.12 0.36 0.15 o 9 1 1 42.59 46.43 0.65 o 10 1 1 537.66 561.60 3.39 o 11 1 1 0.29 1.06 0.33 o 12 1 1 18.13 18.36 0.51 o 13 1 1 194.29 182.39 1.91 o 14 1 1 58.83 54.77 1.25 o 15 1 1 3.09 3.48 0.49 o 16 1 1 70.46 70.83 2.02 o 17 1 1 4.39 4.24 0.56 o 18 1 1 5.70 6.54 1.49 o 19 1 1 73.67 80.87 2.28 o -19 2 1 0.34 0.70 0.76 o -18 2 1 13.37 12.85 1.40 o -17 2 1 25.17 25.97 1.02 o -16 2 1 8.70 10.33 0.67 o -15 2 1 11.82 12.75 0.70 o -14 2 1 2.18 2.55 0.44 o -13 2 1 0.04 0.22 0.25 o -12 2 1 11.38 12.33 0.89 o -11 2 1 103.92 105.78 1.24 o -10 2 1 165.29 176.05 1.64 o -9 2 1 432.74 421.21 2.96 o -8 2 1 1010.41 1030.87 6.15 o -7 2 1 435.26 439.30 2.94 o -6 2 1 1265.09 1296.68 9.18 o -5 2 1 51.41 43.68 0.67 o -4 2 1 381.66 384.82 2.91 o -3 2 1 56.62 56.44 0.80 o -2 2 1 0.12 0.62 0.43 o -1 2 1 143.41 139.51 1.34 o 0 2 1 45.42 47.37 0.77 o 1 2 1 454.67 422.60 2.61 o 2 2 1 1481.17 1558.22 8.73 o 3 2 1 2.81 4.50 0.18 o 4 2 1 311.00 295.55 2.00 o 5 2 1 26.12 28.91 0.41 o 6 2 1 2101.63 2261.52 11.33 o 7 2 1 155.53 166.47 1.28 o 8 2 1 145.11 142.42 1.30 o 9 2 1 469.63 475.00 2.94 o 10 2 1 64.53 59.45 0.97 o 11 2 1 186.95 188.90 1.92 o 12 2 1 62.66 70.51 1.14 o 13 2 1 9.18 10.15 0.72 o 14 2 1 63.74 64.61 1.30 o 15 2 1 8.74 8.48 0.55 o 16 2 1 0.03 0.26 0.52 o 17 2 1 28.70 26.07 1.03 o 18 2 1 0.23 0.13 0.44 o 19 2 1 0.85 0.98 0.85 o -19 3 1 2.96 1.58 0.86 o -18 3 1 0.70 1.27 0.70 o -17 3 1 0.00 0.57 0.55 o -16 3 1 3.99 4.38 0.68 o -15 3 1 0.01 -0.53 0.45 o -14 3 1 18.04 17.75 1.03 o -13 3 1 31.87 32.13 1.24 o -12 3 1 77.29 73.56 1.74 o -11 3 1 23.72 22.00 0.61 o -10 3 1 3.93 2.69 0.29 o -9 3 1 20.69 23.27 0.66 o -8 3 1 0.29 0.05 0.18 o -7 3 1 0.02 0.08 0.17 o -6 3 1 133.56 150.64 1.34 o -5 3 1 5.27 6.25 0.28 o -4 3 1 85.54 86.14 0.89 o -3 3 1 17.85 18.47 0.45 o -2 3 1 128.64 126.08 1.11 o -1 3 1 0.31 0.67 0.17 o 0 3 1 0.00 0.10 0.12 o 1 3 1 77.04 85.93 0.89 o 2 3 1 197.20 207.55 1.59 o 3 3 1 96.27 104.06 0.91 o 4 3 1 918.43 987.85 5.23 o 5 3 1 3.39 2.99 0.27 o 6 3 1 176.13 175.29 1.27 o 7 3 1 74.34 84.96 1.11 o 8 3 1 80.54 77.21 1.10 o 9 3 1 6.26 6.01 0.39 o 10 3 1 50.43 53.84 0.97 o 11 3 1 0.03 -0.37 0.25 o 12 3 1 0.48 0.60 0.31 o 13 3 1 4.52 7.53 0.59 o 14 3 1 8.40 9.04 0.56 o 15 3 1 0.94 0.53 0.37 o 16 3 1 2.25 2.57 0.46 o 17 3 1 10.36 8.89 1.72 o 18 3 1 0.94 0.54 0.59 o -17 4 1 8.55 6.64 0.89 o -16 4 1 13.29 13.54 1.02 o -15 4 1 2.14 0.91 0.55 o -14 4 1 5.88 5.44 1.15 o -13 4 1 0.04 -0.79 0.85 o -12 4 1 2.03 0.54 0.83 o -11 4 1 102.09 92.37 2.05 o -10 4 1 36.60 35.41 1.30 o -9 4 1 22.60 22.04 0.84 o -8 4 1 69.58 67.34 1.17 o -7 4 1 2.51 1.87 0.30 o -6 4 1 0.05 0.31 0.24 o -5 4 1 68.25 63.84 1.06 o -4 4 1 216.51 218.72 2.18 o -3 4 1 0.00 0.15 0.17 o -2 4 1 36.87 40.51 0.64 o -1 4 1 26.98 29.06 0.50 o 0 4 1 20.30 21.47 0.46 o 1 4 1 23.50 24.41 0.48 o 2 4 1 42.66 50.39 0.68 o 3 4 1 13.60 16.04 0.40 o 4 4 1 22.44 28.47 0.51 o 5 4 1 0.24 0.19 0.23 o 6 4 1 24.24 25.08 0.73 o 7 4 1 0.00 0.07 0.30 o 8 4 1 113.48 112.84 2.08 o 9 4 1 16.41 16.26 1.16 o 10 4 1 5.25 6.92 0.62 o 11 4 1 71.67 65.94 1.71 o 12 4 1 32.46 23.63 1.13 o 13 4 1 28.41 25.60 1.04 o 14 4 1 26.13 24.81 1.22 o 15 4 1 0.63 0.04 0.53 o 16 4 1 9.66 9.45 0.93 o -15 5 1 0.01 -0.20 1.01 o -14 5 1 0.12 -0.26 0.52 o -13 5 1 11.48 8.32 0.89 o -12 5 1 38.65 33.21 2.40 o -11 5 1 5.91 5.63 0.75 o -10 5 1 27.42 27.53 2.16 o -9 5 1 3.14 2.40 0.65 o -8 5 1 46.09 45.70 1.41 o -7 5 1 147.11 143.19 2.50 o -6 5 1 169.03 171.20 2.73 o -5 5 1 253.86 253.33 2.69 o -4 5 1 8.12 7.23 0.85 o -3 5 1 36.95 34.76 0.75 o -2 5 1 42.36 46.70 0.77 o -1 5 1 24.08 26.80 0.58 o 0 5 1 41.10 43.87 0.73 o 1 5 1 18.02 19.20 0.51 o 2 5 1 259.81 258.17 1.99 o 3 5 1 10.40 9.89 0.47 o 4 5 1 55.79 61.75 1.54 o 5 5 1 85.22 78.45 1.78 o 6 5 1 48.89 43.11 1.78 o 7 5 1 33.15 31.96 1.22 o 8 5 1 0.00 0.41 0.42 o 9 5 1 17.30 12.63 0.87 o 10 5 1 10.67 8.17 0.78 o 11 5 1 0.64 -0.48 0.86 o 12 5 1 12.15 12.48 0.94 o 13 5 1 12.85 9.43 0.91 o 14 5 1 6.38 11.20 1.01 o -12 6 1 1.73 2.30 0.70 o -11 6 1 16.57 14.81 1.11 o -10 6 1 1.98 1.09 0.65 o -9 6 1 25.46 24.41 1.22 o -8 6 1 0.00 -0.06 0.48 o -7 6 1 3.18 1.20 0.53 o -6 6 1 15.07 12.79 1.10 o -5 6 1 5.15 4.08 0.89 o -4 6 1 0.94 1.11 0.50 o -3 6 1 154.53 160.17 1.64 o -2 6 1 11.47 11.76 0.58 o -1 6 1 0.12 -0.42 0.28 o 0 6 1 0.21 -0.05 0.38 o 1 6 1 123.43 129.26 2.18 o 2 6 1 5.69 5.02 0.54 o 3 6 1 94.31 88.84 2.66 o 4 6 1 7.60 7.84 1.13 o 5 6 1 60.51 64.73 1.78 o 6 6 1 1.72 0.86 0.49 o 7 6 1 4.14 4.87 0.69 o 8 6 1 4.80 4.10 0.67 o 9 6 1 1.22 1.69 0.58 o 10 6 1 0.05 -0.26 0.52 o 11 6 1 0.11 -0.05 0.51 o 12 6 1 3.86 2.48 0.71 o -8 7 1 5.09 5.02 0.80 o -7 7 1 28.06 29.44 1.38 o -6 7 1 39.65 42.00 1.54 o -5 7 1 10.09 9.56 0.89 o -4 7 1 5.80 6.31 0.79 o -3 7 1 48.58 52.06 2.52 o -2 7 1 1.60 0.97 0.65 o -1 7 1 30.06 30.60 2.27 o 0 7 1 41.89 38.12 1.16 o 1 7 1 32.57 34.92 1.39 o 2 7 1 2.51 3.06 0.76 o 3 7 1 8.38 9.35 0.88 o 4 7 1 19.55 22.29 1.20 o 5 7 1 1.95 0.74 0.74 o 6 7 1 0.13 -0.30 0.64 o 7 7 1 6.53 8.44 1.10 o -20 0 2 2.50 2.69 0.74 o -19 0 2 0.02 0.78 1.11 o -18 0 2 145.63 143.32 4.90 o -17 0 2 0.53 0.91 0.49 o -16 0 2 125.65 130.54 3.47 o -15 0 2 0.47 0.21 0.45 o -14 0 2 548.39 546.96 5.70 o -13 0 2 0.31 0.56 0.59 o -12 0 2 34.35 28.54 0.80 o -11 0 2 42.39 46.37 0.94 o -10 0 2 5.83 7.71 0.42 o -9 0 2 1.21 1.57 0.27 o -8 0 2 36.39 31.67 0.67 o -7 0 2 34.65 43.87 0.92 o -6 0 2 49.40 36.60 1.07 o -5 0 2 1921.84 1953.60 21.07 o -4 0 2 13693.93 12466.89 148.65 o -3 0 2 182.83 157.59 2.28 o -2 0 2 4968.45 4424.04 47.96 o -1 0 2 2663.03 2431.77 19.51 o 0 0 2 12899.39 10527.72 134.26 o 1 0 2 3744.58 3570.15 28.29 o 2 0 2 129.85 127.32 4.31 o 3 0 2 619.54 590.46 6.65 o 4 0 2 2263.94 2124.54 27.47 o 5 0 2 143.47 154.80 2.04 o 6 0 2 262.39 240.38 2.50 o 7 0 2 505.51 542.19 3.96 o 8 0 2 11.75 8.55 0.36 o 9 0 2 29.49 25.99 0.60 o 10 0 2 49.05 53.11 0.90 o 11 0 2 23.19 21.12 0.82 o 12 0 2 10.02 9.83 0.66 o 13 0 2 97.04 101.19 3.16 o 14 0 2 179.13 179.19 4.21 o 15 0 2 213.46 221.16 4.95 o 16 0 2 169.00 182.82 4.58 o 17 0 2 9.86 9.13 1.31 o 18 0 2 0.04 -0.06 0.96 o 19 0 2 3.41 3.77 1.12 o -20 1 2 4.85 6.63 0.79 o -19 1 2 10.67 10.41 0.88 o -18 1 2 22.31 21.91 0.89 o -17 1 2 14.59 14.46 0.74 o -16 1 2 57.26 59.84 1.12 o -15 1 2 34.01 39.81 1.14 o -14 1 2 47.70 53.68 0.99 o -13 1 2 0.60 0.85 0.28 o -12 1 2 41.72 45.16 0.85 o -11 1 2 208.21 207.52 1.88 o -10 1 2 6.58 9.13 0.50 o -9 1 2 621.79 649.99 4.19 o -8 1 2 283.66 299.56 2.22 o -7 1 2 694.28 679.27 4.20 o -6 1 2 0.29 -0.11 0.18 o -5 1 2 1956.07 1942.65 12.98 o -4 1 2 3899.94 3595.48 30.52 o -3 1 2 2477.70 2210.74 14.69 o -2 1 2 2885.99 2656.67 16.75 o -1 1 2 2133.22 2041.24 12.94 o 0 1 2 357.28 348.16 2.18 o 1 1 2 267.55 278.76 1.80 o 2 1 2 221.23 229.20 2.30 o 3 1 2 167.86 176.58 1.60 o 4 1 2 103.71 106.02 1.41 o 5 1 2 203.86 220.24 1.61 o 6 1 2 5.18 8.29 0.28 o 7 1 2 800.44 847.62 4.60 o 8 1 2 92.21 94.71 0.92 o 9 1 2 74.35 64.55 0.77 o 10 1 2 0.00 0.13 0.17 o 11 1 2 206.76 207.40 2.25 o 12 1 2 89.00 91.37 1.27 o 13 1 2 124.41 126.99 1.87 o 14 1 2 12.03 13.49 0.71 o 15 1 2 0.88 0.21 0.41 o 16 1 2 4.34 4.24 0.72 o 17 1 2 7.30 9.30 1.98 o 18 1 2 0.01 0.11 0.64 o 19 1 2 14.66 14.68 1.20 o -20 2 2 13.10 11.06 1.33 o -19 2 2 13.30 13.40 1.40 o -18 2 2 0.78 0.13 0.87 o -17 2 2 22.39 24.92 1.24 o -16 2 2 18.74 19.80 1.11 o -15 2 2 49.23 48.15 0.97 o -14 2 2 0.00 -0.03 0.27 o -13 2 2 40.13 41.73 0.85 o -12 2 2 26.75 26.86 1.02 o -11 2 2 15.88 18.93 0.62 o -10 2 2 30.02 29.92 0.65 o -9 2 2 91.46 94.49 1.10 o -8 2 2 2133.14 2060.93 11.60 o -7 2 2 281.48 257.43 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