#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:04:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180955 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/35/2203550.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_2203550_Fobs loop_ _publ_author_name 'G\"orbitz, Carl Henrik' 'Sagstuen, Einar' _publ_section_title ; N-Formylglycine ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o841 _journal_page_last o843 _journal_volume 60 _journal_year 2004 _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 116.348 _cell_angle_gamma 90.000 _cell_length_a 7.4378 _cell_length_b 9.1650 _cell_length_c 7.1002 _exptl_crystal_F_000 216.00 _reflns_d_resolution_high 0.7801 _cod_data_source_file bt6447Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nfg in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 85.88 _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 1 0 0 587.36 578.45 3.73 o 2 0 0 0.00 0.84 0.13 o 3 0 0 4723.90 5270.48 27.82 o 4 0 0 162.82 174.56 1.27 o 5 0 0 14.85 15.81 0.43 o 6 0 0 79.35 75.38 0.90 o 7 0 0 37.97 36.12 0.74 o 8 0 0 78.14 50.76 0.86 o 1 1 0 2.40 3.62 0.06 o 2 1 0 434.15 451.71 12.85 o 3 1 0 389.08 411.60 11.98 o 4 1 0 74.39 73.55 0.85 o 5 1 0 0.12 0.53 0.20 o 6 1 0 75.84 124.99 3.93 o 7 1 0 25.83 30.15 3.01 o 8 1 0 6.97 7.07 1.45 o 0 2 0 11.17 12.21 0.66 o 1 2 0 11.52 14.38 0.53 o 2 2 0 473.75 501.76 17.41 o 3 2 0 167.40 206.58 2.88 o 4 2 0 4.29 3.29 0.14 o 5 2 0 249.32 238.97 4.90 o 6 2 0 161.53 184.55 2.42 o 7 2 0 0.69 1.07 0.31 o 8 2 0 5.61 6.14 1.25 o 1 3 0 1000.66 909.69 8.18 o 2 3 0 20.04 13.28 0.68 o 3 3 0 0.04 1.54 0.41 o 4 3 0 274.09 275.72 2.33 o 5 3 0 0.00 0.87 0.46 o 6 3 0 12.87 12.99 1.07 o 7 3 0 73.59 71.92 3.01 o 8 3 0 1.77 1.03 0.61 o 0 4 0 331.61 320.15 12.18 o 1 4 0 91.80 76.42 3.31 o 2 4 0 187.60 198.76 6.11 o 3 4 0 582.46 567.49 6.50 o 4 4 0 166.86 174.39 2.60 o 5 4 0 19.75 21.27 0.91 o 6 4 0 109.68 105.63 4.30 o 7 4 0 96.97 98.49 7.03 o 8 4 0 89.90 96.84 1.35 o 1 5 0 58.36 51.96 1.65 o 2 5 0 612.63 629.94 10.81 o 3 5 0 31.62 31.09 0.60 o 4 5 0 74.18 79.73 1.68 o 5 5 0 688.33 659.88 7.92 o 6 5 0 223.53 201.57 7.92 o 7 5 0 21.59 20.96 0.47 o 0 6 0 14.19 13.89 0.26 o 1 6 0 2.69 3.08 0.24 o 2 6 0 51.31 60.83 2.69 o 3 6 0 98.68 94.90 2.72 o 4 6 0 6.68 6.16 0.50 o 5 6 0 73.12 58.35 0.92 o 6 6 0 153.47 146.45 5.85 o 7 6 0 1.33 1.96 0.36 o 1 7 0 47.41 43.01 0.59 o 2 7 0 96.27 79.32 2.71 o 3 7 0 4.25 3.52 0.20 o 4 7 0 7.54 7.14 0.31 o 5 7 0 1.40 1.38 0.36 o 6 7 0 6.93 6.06 0.36 o 0 8 0 4.88 4.36 0.35 o 1 8 0 336.99 324.84 11.14 o 2 8 0 1.12 0.89 0.23 o 3 8 0 4.18 3.10 0.27 o 4 8 0 157.23 152.43 4.61 o 5 8 0 13.03 10.22 0.89 o 6 8 0 2.17 2.03 0.37 o 1 9 0 111.77 110.22 1.66 o 2 9 0 64.35 59.82 1.51 o 3 9 0 73.85 65.86 2.17 o 4 9 0 1.75 1.07 0.30 o 5 9 0 7.24 7.38 0.36 o 0 10 0 27.41 32.19 1.76 o 1 10 0 68.97 70.46 1.88 o 2 10 0 59.15 57.26 4.25 o 3 10 0 2.38 1.28 0.43 o 4 10 0 3.66 3.75 0.37 o 1 11 0 83.81 88.84 6.53 o 2 11 0 16.67 15.79 1.02 o 3 11 0 2.41 1.64 0.60 o -8 1 1 4.48 3.27 0.30 o -7 1 1 66.12 49.49 1.83 o -6 1 1 80.31 92.75 2.52 o -5 1 1 199.89 231.13 2.75 o -4 1 1 262.13 308.34 3.95 o -3 1 1 161.59 202.11 4.59 o -2 1 1 1386.86 1450.92 16.20 o -1 1 1 129.02 103.10 1.40 o 0 1 1 370.43 336.76 7.23 o 1 1 1 132.28 101.55 5.92 o 2 1 1 597.58 604.28 6.97 o 3 1 1 301.34 305.52 10.64 o 4 1 1 58.17 58.76 0.97 o 5 1 1 61.12 65.52 0.89 o 6 1 1 64.44 86.83 3.09 o 7 1 1 91.10 98.75 1.45 o -8 2 1 22.04 15.93 1.18 o -7 2 1 12.16 12.87 0.66 o -6 2 1 3.25 5.13 0.39 o -5 2 1 35.07 32.33 0.75 o -4 2 1 19.80 17.02 0.37 o -3 2 1 766.49 804.95 11.31 o -2 2 1 187.34 185.57 5.13 o -1 2 1 66.54 54.83 0.87 o 0 2 1 6784.42 6474.09 20.61 o 1 2 1 29.32 35.67 4.39 o 2 2 1 25.42 26.55 1.36 o 3 2 1 131.22 135.37 2.05 o 4 2 1 43.09 39.25 1.55 o 5 2 1 42.52 41.87 1.46 o 6 2 1 2.13 5.92 0.49 o 7 2 1 1.03 4.69 0.41 o -8 3 1 61.44 63.68 2.76 o -7 3 1 0.09 4.06 0.46 o -6 3 1 235.78 271.00 5.14 o -5 3 1 331.45 326.59 3.73 o -4 3 1 68.97 63.84 1.28 o -3 3 1 390.14 429.83 6.00 o -2 3 1 149.25 142.63 3.75 o -1 3 1 2.30 5.99 0.64 o 0 3 1 1272.91 1259.80 11.92 o 1 3 1 36.61 42.83 1.24 o 2 3 1 439.81 480.78 19.12 o 3 3 1 198.14 204.75 2.20 o 4 3 1 72.28 76.77 2.69 o 5 3 1 538.44 518.25 4.87 o 7 3 1 2.07 4.73 0.57 o -8 4 1 9.28 11.86 0.69 o -7 4 1 5.06 3.86 0.32 o -6 4 1 331.90 310.32 11.31 o -5 4 1 406.37 405.04 3.31 o -4 4 1 22.37 24.95 0.70 o -3 4 1 193.89 194.97 4.44 o -2 4 1 543.50 557.11 9.19 o -1 4 1 52.07 50.02 1.92 o 0 4 1 18.42 22.88 0.64 o 1 4 1 6.03 6.80 0.75 o 2 4 1 317.95 339.95 7.41 o 3 4 1 33.83 40.75 2.02 o 4 4 1 9.85 9.96 0.27 o 5 4 1 127.95 118.14 2.67 o 6 4 1 129.08 129.54 1.40 o 7 4 1 4.44 6.64 0.70 o -8 5 1 38.76 33.97 3.43 o -7 5 1 8.71 14.08 0.41 o -6 5 1 2.75 2.67 0.29 o -5 5 1 88.46 80.68 3.31 o -4 5 1 119.55 123.50 2.09 o -3 5 1 16.20 17.91 0.94 o -2 5 1 27.24 28.36 0.72 o -1 5 1 123.29 120.65 1.55 o 0 5 1 99.71 101.24 1.56 o 1 5 1 393.23 354.91 6.28 o 2 5 1 1.95 1.66 0.48 o 3 5 1 169.47 159.61 4.11 o 4 5 1 151.49 149.66 2.35 o 5 5 1 0.04 0.81 0.59 o 6 5 1 106.95 87.46 6.98 o 7 5 1 10.98 11.80 0.93 o -7 6 1 6.07 6.06 0.35 o -6 6 1 99.82 93.50 3.01 o -5 6 1 5.61 4.49 1.38 o -4 6 1 33.71 31.80 3.27 o -3 6 1 325.84 298.93 6.86 o -2 6 1 69.82 76.09 1.50 o -1 6 1 84.86 80.75 0.96 o 0 6 1 397.42 405.91 5.24 o 1 6 1 20.58 24.51 0.60 o 2 6 1 39.03 37.93 1.45 o 3 6 1 218.54 196.33 5.79 o 4 6 1 2.03 3.02 0.22 o 5 6 1 8.96 7.84 0.33 o 6 6 1 1.06 2.31 0.35 o -7 7 1 39.02 38.26 2.02 o -6 7 1 37.68 33.82 1.14 o -5 7 1 99.79 87.34 2.56 o -4 7 1 0.60 1.66 0.74 o -3 7 1 42.49 40.23 0.78 o -2 7 1 1.20 1.29 0.17 o -1 7 1 154.23 142.55 2.77 o 0 7 1 8.88 8.11 0.36 o 1 7 1 39.60 34.88 0.64 o 2 7 1 0.02 0.24 0.29 o 3 7 1 0.16 0.56 0.24 o 4 7 1 0.00 0.32 0.26 o 5 7 1 30.24 28.65 1.20 o 6 7 1 54.30 50.85 0.74 o -6 8 1 3.19 2.82 0.32 o -5 8 1 47.08 39.48 0.56 o -4 8 1 27.19 25.80 0.48 o -3 8 1 19.77 18.10 0.40 o -2 8 1 7.43 8.90 0.52 o -1 8 1 229.00 231.06 3.35 o 0 8 1 21.98 23.59 0.26 o 1 8 1 3.63 3.35 0.35 o 2 8 1 118.99 109.60 3.66 o 3 8 1 39.32 35.84 0.52 o 4 8 1 4.60 4.80 0.31 o 5 8 1 16.35 17.10 0.46 o -5 9 1 12.17 10.17 0.46 o -4 9 1 24.18 22.82 0.49 o -3 9 1 5.28 4.04 0.31 o -2 9 1 120.23 110.27 6.93 o -1 9 1 217.88 222.37 2.01 o 0 9 1 0.78 0.63 0.26 o 1 9 1 123.84 133.80 3.02 o 2 9 1 71.83 73.71 1.33 o 3 9 1 0.99 0.55 0.41 o 4 9 1 4.09 4.94 0.34 o -4 10 1 22.67 19.17 1.31 o -3 10 1 7.13 8.11 0.49 o -2 10 1 15.21 16.65 0.44 o -1 10 1 48.80 52.79 2.10 o 0 10 1 0.27 0.86 0.35 o 1 10 1 195.04 207.41 4.35 o 2 10 1 24.41 21.17 0.82 o 3 10 1 3.36 2.55 0.36 o -3 11 1 48.59 49.84 1.84 o -2 11 1 0.98 0.57 0.32 o -1 11 1 28.87 34.15 0.66 o 0 11 1 2.57 3.07 0.49 o 1 11 1 5.79 7.53 0.50 o 2 11 1 7.45 7.24 0.62 o -9 0 2 92.83 66.71 1.01 o -8 0 2 78.76 63.96 0.94 o -6 0 2 12.29 14.20 0.31 o -5 0 2 10.24 10.67 0.41 o -4 0 2 149.06 143.04 1.89 o -3 0 2 2309.73 2580.92 8.19 o -2 0 2 28.32 34.67 1.41 o -1 0 2 0.76 1.56 0.13 o 0 0 2 7376.07 7208.90 27.33 o 1 0 2 39.41 32.90 0.39 o 2 0 2 12.32 15.83 0.32 o 3 0 2 45.64 39.90 0.56 o 4 0 2 13.56 12.93 0.44 o 5 0 2 103.76 104.85 1.15 o 6 0 2 36.18 34.95 0.75 o -9 1 2 48.14 40.23 0.57 o -8 1 2 22.85 18.51 0.82 o -7 1 2 92.66 75.46 2.95 o -6 1 2 181.55 205.15 3.08 o -5 1 2 123.44 129.59 1.74 o -4 1 2 5.56 2.13 0.17 o -3 1 2 1320.45 1530.78 14.65 o -2 1 2 454.80 466.95 10.05 o -1 1 2 14.85 11.11 0.29 o 0 1 2 4756.91 4731.09 29.19 o 1 1 2 149.95 145.59 3.31 o 2 1 2 12.33 17.91 0.45 o 3 1 2 834.99 839.88 16.78 o 4 1 2 105.14 101.80 0.72 o 5 1 2 84.43 91.00 0.78 o 6 1 2 88.76 123.14 1.42 o 7 1 2 5.00 4.45 0.44 o -9 2 2 78.81 63.19 1.96 o -8 2 2 20.39 14.69 0.38 o -7 2 2 40.99 39.85 1.69 o -6 2 2 221.41 239.36 1.63 o -5 2 2 13.36 13.44 0.21 o -4 2 2 299.25 312.53 1.64 o -3 2 2 14.95 14.23 0.45 o -2 2 2 12.89 11.70 0.22 o -1 2 2 1036.94 933.65 6.50 o 0 2 2 1246.51 1238.23 8.63 o 1 2 2 37.47 37.04 2.07 o 2 2 2 698.67 700.22 21.19 o 3 2 2 237.58 212.96 2.90 o 4 2 2 12.60 11.56 0.76 o 5 2 2 91.75 92.89 0.92 o 6 2 2 7.04 8.32 0.39 o 7 2 2 23.42 30.98 1.59 o -8 3 2 36.31 37.95 2.03 o -7 3 2 2.81 3.90 0.21 o -6 3 2 268.06 309.26 6.19 o -5 3 2 4.56 5.88 0.18 o -4 3 2 403.90 446.36 7.33 o -3 3 2 886.43 983.49 17.77 o -2 3 2 422.69 392.39 14.24 o -1 3 2 180.81 167.94 1.64 o 0 3 2 380.40 405.55 12.51 o 1 3 2 55.88 56.40 1.60 o 2 3 2 195.46 192.90 6.35 o 3 3 2 114.88 106.64 2.34 o 4 3 2 5.62 6.43 1.20 o 5 3 2 119.00 116.54 5.05 o 6 3 2 15.05 15.22 0.44 o 7 3 2 116.40 112.69 3.36 o -8 4 2 1.06 0.71 0.30 o -7 4 2 50.65 47.77 0.41 o -6 4 2 338.31 353.55 3.81 o -5 4 2 156.39 156.89 3.92 o -4 4 2 36.75 37.00 0.57 o -3 4 2 312.97 328.56 7.19 o -2 4 2 447.94 437.58 7.91 o -1 4 2 43.97 36.61 1.16 o 0 4 2 44.94 44.22 0.77 o 1 4 2 159.02 147.07 5.13 o 2 4 2 4.33 2.82 0.18 o 3 4 2 89.01 91.53 0.53 o 4 4 2 119.06 126.73 0.99 o 5 4 2 108.63 105.79 1.00 o 6 4 2 0.18 1.29 0.99 o -8 5 2 72.12 77.85 1.09 o -7 5 2 90.06 94.84 0.99 o -6 5 2 143.92 156.91 7.28 o -5 5 2 199.58 199.93 4.75 o -4 5 2 32.75 38.19 1.10 o -3 5 2 6.57 7.84 0.26 o -2 5 2 2.05 2.91 0.30 o -1 5 2 61.36 55.03 1.66 o 0 5 2 11.51 15.27 0.26 o 1 5 2 81.06 71.90 2.06 o 2 5 2 125.93 143.39 5.39 o 3 5 2 1.40 1.62 0.53 o 4 5 2 4.22 3.67 0.27 o 5 5 2 132.83 125.29 5.69 o 6 5 2 20.81 18.46 0.67 o -8 6 2 85.30 90.57 3.47 o -7 6 2 6.09 8.42 0.30 o -6 6 2 21.32 21.37 0.76 o -5 6 2 636.89 637.56 30.55 o -4 6 2 92.95 88.37 0.96 o -3 6 2 25.92 27.07 1.00 o -2 6 2 487.20 458.94 6.95 o -1 6 2 359.54 351.26 9.11 o 0 6 2 0.31 0.04 0.24 o 1 6 2 8.42 8.62 0.30 o 2 6 2 120.22 107.14 4.02 o 3 6 2 79.27 78.07 2.35 o 4 6 2 2.40 3.18 0.32 o 5 6 2 15.55 16.98 1.07 o 6 6 2 160.98 146.24 5.33 o -7 7 2 10.25 9.39 0.32 o -6 7 2 3.30 3.77 0.33 o -5 7 2 70.57 72.10 2.37 o -4 7 2 18.37 14.61 0.38 o -3 7 2 4.83 4.63 0.27 o -2 7 2 30.04 28.72 0.40 o -1 7 2 83.53 78.47 1.68 o 0 7 2 0.02 0.09 0.18 o 1 7 2 134.98 144.35 2.66 o 2 7 2 4.36 4.77 0.66 o 3 7 2 45.84 43.14 0.53 o 4 7 2 120.03 109.04 3.49 o 5 7 2 13.76 13.23 0.43 o -6 8 2 4.34 4.65 0.35 o -5 8 2 3.53 2.65 0.71 o -4 8 2 69.50 69.82 1.89 o -3 8 2 4.59 4.03 0.26 o -2 8 2 20.88 18.51 0.36 o -1 8 2 11.15 11.92 0.37 o 0 8 2 14.23 15.42 0.60 o 1 8 2 220.97 233.47 6.18 o 2 8 2 117.51 102.61 1.62 o 3 8 2 20.46 17.56 0.35 o 4 8 2 14.91 11.84 0.38 o -5 9 2 0.79 0.38 0.30 o -4 9 2 64.86 58.82 1.40 o -3 9 2 67.29 67.11 1.67 o -2 9 2 0.35 0.37 0.26 o -1 9 2 291.89 292.58 7.43 o 0 9 2 1.50 2.21 0.31 o 1 9 2 2.25 2.90 0.26 o 2 9 2 27.92 28.42 1.51 o 3 9 2 14.77 13.42 0.79 o 4 9 2 6.18 6.61 0.63 o -4 10 2 0.45 0.37 0.31 o -3 10 2 0.57 0.21 0.27 o -2 10 2 33.39 32.89 1.14 o -1 10 2 8.68 11.86 0.38 o 0 10 2 0.89 1.16 0.43 o 1 10 2 4.50 4.44 0.29 o 2 10 2 8.27 7.73 0.54 o 3 10 2 7.95 10.01 0.46 o -3 11 2 43.78 45.46 1.75 o -2 11 2 51.80 53.41 4.02 o -1 11 2 10.43 9.73 0.44 o 0 11 2 21.95 26.03 0.70 o 1 11 2 120.87 136.40 1.11 o -9 1 3 0.06 0.13 0.27 o -8 1 3 22.45 18.42 0.40 o -7 1 3 10.46 8.22 0.29 o -6 1 3 149.29 171.70 4.09 o -5 1 3 481.26 541.64 8.10 o -4 1 3 225.62 248.31 3.22 o -3 1 3 106.47 123.82 3.63 o -2 1 3 1282.44 1226.28 10.55 o -1 1 3 52.91 46.27 2.20 o 0 1 3 190.68 198.40 2.70 o 1 1 3 5.36 9.25 0.29 o 2 1 3 110.21 109.58 2.69 o 3 1 3 34.08 33.41 0.99 o 4 1 3 0.02 0.24 0.48 o 5 1 3 70.38 68.99 0.70 o 6 1 3 16.42 33.26 0.58 o -9 2 3 0.66 0.63 0.29 o -8 2 3 26.58 23.43 1.27 o -7 2 3 49.98 42.17 1.50 o -6 2 3 233.68 266.29 3.00 o -5 2 3 26.00 28.44 0.30 o -4 2 3 76.31 71.12 0.87 o -3 2 3 7.84 5.77 0.17 o -2 2 3 0.82 1.91 0.28 o -1 2 3 0.23 1.15 0.13 o 0 2 3 236.17 239.69 3.65 o 1 2 3 31.43 43.64 4.83 o 2 2 3 4.54 5.56 0.36 o 3 2 3 68.48 67.14 0.46 o 4 2 3 82.78 83.31 1.59 o 5 2 3 179.30 178.05 3.78 o 6 2 3 33.59 34.82 0.60 o -9 3 3 181.80 157.29 4.68 o -8 3 3 0.22 0.40 0.26 o -7 3 3 0.80 1.01 0.20 o -6 3 3 500.46 546.08 4.59 o -5 3 3 0.24 0.59 0.47 o -4 3 3 1.63 2.26 0.31 o -3 3 3 932.61 903.38 11.96 o -2 3 3 74.89 79.60 0.77 o -1 3 3 0.37 0.51 0.07 o 0 3 3 1195.86 1298.80 31.14 o 1 3 3 6.64 10.91 0.19 o 2 3 3 228.15 228.66 6.96 o 3 3 3 106.01 105.02 1.92 o 4 3 3 8.01 8.56 0.32 o 5 3 3 121.80 114.16 4.70 o 6 3 3 2.27 4.60 0.44 o -8 4 3 1.77 1.53 0.30 o -7 4 3 18.97 18.37 0.54 o -6 4 3 28.09 40.81 1.05 o -5 4 3 189.66 200.94 1.49 o -4 4 3 43.84 52.14 1.13 o -3 4 3 136.71 137.95 2.02 o -2 4 3 108.21 107.90 2.14 o -1 4 3 46.57 47.83 0.88 o 0 4 3 880.85 941.25 3.04 o 1 4 3 25.45 25.21 0.62 o 2 4 3 24.40 28.08 0.32 o 3 4 3 112.75 108.41 1.00 o 4 4 3 2.24 2.40 0.27 o 5 4 3 0.76 0.92 0.33 o 6 4 3 1.72 1.71 0.64 o -8 5 3 130.76 140.94 4.32 o -7 5 3 28.69 29.05 0.84 o -6 5 3 84.24 97.67 3.05 o -5 5 3 123.95 133.85 1.82 o -4 5 3 0.88 1.11 0.19 o -3 5 3 72.37 71.39 1.88 o -2 5 3 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