#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015804.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_2015804_Fobs loop_ _publ_author_name 'Kline, Paul C.' 'Noll, Bruce C.' 'Zhao, Hongqiu' 'Serianni, Anthony S.' _publ_section_title ; 1-(\b-D-Erythrofuranosyl)cytidine (\b-erythrocytidine) ; _journal_coeditor_code GZ3050 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o137 _journal_page_last o140 _journal_volume 63 _journal_year 2007 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 114.701 _cell_angle_gamma 90.000 _cell_length_a 8.5473 _cell_length_b 6.2423 _cell_length_c 9.1325 _exptl_crystal_F_000 224.00 _reflns_d_resolution_high 0.8225 _[local]_cod_data_source_file gz3050Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bcn265_0m in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 81.95 _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' 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 5 -6 0 20.45 19.66 1.00 o 6 -5 0 17.78 23.27 1.32 o 6 -4 0 45.19 44.08 2.32 o 7 -4 0 0.77 0.88 0.50 o 3 -3 0 537.67 548.84 17.99 o 6 -3 0 12.12 11.59 0.51 o 7 -3 0 57.77 59.37 1.45 o 8 -3 0 54.25 50.59 1.76 o 0 -2 0 731.68 774.19 22.36 o 1 -2 0 259.96 248.81 5.29 o 2 -2 0 81.43 88.12 3.14 o 3 -2 0 41.17 42.14 1.37 o 4 -2 0 58.63 64.30 2.73 o 5 -2 0 100.74 103.86 4.21 o 6 -2 0 126.51 118.30 1.76 o 7 -2 0 0.91 0.73 0.29 o 8 -2 0 97.58 92.67 2.18 o 1 -1 0 811.28 796.78 22.87 o 2 -1 0 385.72 412.56 7.17 o 3 -1 0 258.84 282.60 5.12 o 4 -1 0 163.99 178.73 5.87 o 5 -1 0 235.42 243.22 7.83 o 6 -1 0 3.27 2.90 0.22 o 7 -1 0 59.62 58.81 1.04 o 8 -1 0 91.74 87.21 1.54 o 9 -1 0 5.92 6.29 0.79 o 1 0 0 179.12 174.14 4.74 o 2 0 0 550.83 567.65 8.33 o 3 0 0 28.12 33.78 1.13 o 4 0 0 20.99 25.78 1.41 o 5 0 0 271.86 267.44 5.59 o 6 0 0 69.19 63.41 0.91 o 7 0 0 36.71 37.11 0.67 o 8 0 0 12.47 13.01 0.43 o 9 0 0 19.62 21.90 0.87 o 1 1 0 812.26 790.20 14.20 o 2 1 0 386.66 413.90 8.66 o 3 1 0 259.14 290.54 8.58 o 4 1 0 164.52 172.03 7.66 o 5 1 0 236.57 228.71 3.80 o 6 1 0 3.34 3.46 0.16 o 7 1 0 58.88 56.94 0.73 o 8 1 0 90.35 89.09 0.96 o 9 1 0 5.90 5.85 0.51 o 0 2 0 735.54 768.97 23.50 o 1 2 0 258.54 250.17 5.63 o 2 2 0 82.44 94.65 2.37 o 3 2 0 41.11 42.74 1.04 o 4 2 0 59.19 63.21 0.99 o 5 2 0 101.41 104.63 1.20 o 6 2 0 128.77 122.74 1.07 o 7 2 0 0.95 1.12 0.18 o 8 2 0 97.06 95.97 1.15 o 1 3 0 193.79 196.42 7.17 o 2 3 0 611.41 671.48 10.08 o 3 3 0 537.00 565.96 6.20 o 4 3 0 151.95 153.91 1.71 o 5 3 0 234.89 231.32 1.58 o 6 3 0 11.76 11.01 0.23 o 7 3 0 57.73 58.26 0.77 o 8 3 0 54.60 57.08 2.12 o 0 4 0 558.68 605.44 8.64 o 1 4 0 128.53 134.49 2.26 o 2 4 0 4.13 5.30 0.45 o 3 4 0 10.53 10.64 0.19 o 4 4 0 282.44 264.20 1.68 o 5 4 0 251.56 239.56 1.58 o 6 4 0 45.62 43.30 0.67 o 7 4 0 0.81 1.11 0.25 o 1 5 0 162.41 164.37 1.26 o 2 5 0 20.90 19.83 0.28 o 3 5 0 30.21 30.86 0.40 o 4 5 0 149.39 139.62 1.15 o 5 5 0 17.65 17.10 0.45 o 6 5 0 17.91 22.25 0.84 o 7 5 0 7.88 4.58 2.90 o 0 6 0 226.31 226.49 2.57 o 1 6 0 89.53 86.77 0.79 o 2 6 0 20.64 19.88 0.34 o 3 6 0 6.76 6.77 0.26 o 4 6 0 23.53 24.09 0.51 o 5 6 0 20.64 19.41 0.67 o 1 7 0 36.94 40.43 1.47 o 2 7 0 3.26 2.52 0.36 o 3 7 0 4.74 5.97 0.46 o -5 -6 1 35.80 40.51 1.95 o -6 -5 1 30.52 32.85 1.19 o 5 -5 1 3.18 3.30 0.85 o 6 -5 1 13.31 13.39 0.70 o -7 -4 1 11.09 10.21 0.79 o -6 -4 1 3.20 2.62 0.55 o 6 -4 1 4.13 4.07 0.55 o 7 -4 1 5.58 7.27 0.54 o -8 -3 1 53.88 56.41 1.26 o -7 -3 1 37.43 36.82 1.01 o -6 -3 1 37.90 35.47 0.87 o -3 -3 1 77.29 75.89 3.44 o -2 -3 1 290.54 298.85 10.34 o 4 -3 1 142.70 142.92 5.34 o 5 -3 1 249.60 239.47 5.26 o 6 -3 1 93.04 92.92 1.88 o 7 -3 1 15.21 16.03 0.70 o -9 -2 1 82.47 84.09 2.24 o -8 -2 1 109.53 106.03 2.10 o -7 -2 1 162.24 150.82 2.28 o -6 -2 1 13.26 13.82 0.48 o -5 -2 1 87.27 89.51 3.66 o -4 -2 1 87.35 80.69 2.29 o -3 -2 1 941.34 965.13 20.55 o -2 -2 1 635.28 622.88 10.66 o -1 -2 1 282.41 288.54 7.44 o 0 -2 1 148.35 156.22 5.09 o 1 -2 1 111.01 118.30 4.07 o 2 -2 1 640.24 656.72 19.86 o 3 -2 1 153.22 178.31 6.06 o 4 -2 1 206.36 207.38 7.01 o 5 -2 1 77.65 76.50 1.43 o 6 -2 1 32.28 31.36 0.84 o 7 -2 1 49.68 46.00 1.03 o 8 -2 1 23.95 23.86 0.99 o -9 -1 1 17.29 18.83 0.55 o -8 -1 1 153.62 150.86 1.63 o -7 -1 1 14.93 13.89 0.52 o -6 -1 1 165.50 150.23 2.05 o -5 -1 1 210.33 218.72 7.20 o -4 -1 1 145.38 161.93 3.18 o -3 -1 1 464.28 459.17 8.06 o -2 -1 1 115.94 109.51 1.80 o -1 -1 1 601.37 585.73 9.98 o 0 -1 1 1523.03 1497.61 31.09 o 1 -1 1 2975.58 2889.82 83.91 o 3 -1 1 35.93 37.48 1.79 o 4 -1 1 19.02 19.63 1.29 o 5 -1 1 123.31 120.78 2.92 o 6 -1 1 208.33 204.38 2.36 o 7 -1 1 10.50 10.92 0.45 o 8 -1 1 8.21 8.81 0.61 o -9 0 1 53.02 55.59 0.87 o -8 0 1 27.87 25.45 0.50 o -7 0 1 20.88 19.53 0.42 o -6 0 1 75.57 71.50 0.98 o -5 0 1 293.28 288.53 4.53 o -4 0 1 229.82 253.14 5.71 o -3 0 1 247.61 247.02 3.83 o -2 0 1 540.32 558.46 8.19 o -1 0 1 0.11 0.50 0.15 o 0 0 1 48.83 46.73 1.04 o 1 0 1 161.77 180.66 5.55 o 2 0 1 1395.03 1246.60 37.35 o 3 0 1 162.91 198.06 6.30 o 4 0 1 250.11 245.44 5.90 o 5 0 1 18.62 19.33 0.80 o 6 0 1 291.05 283.29 3.94 o 7 0 1 0.69 0.48 0.12 o 8 0 1 1.42 1.63 0.32 o -9 1 1 17.05 18.46 0.57 o -8 1 1 152.04 151.39 1.40 o -7 1 1 14.76 13.94 0.31 o -6 1 1 166.33 154.36 1.51 o -5 1 1 212.47 215.25 2.98 o -4 1 1 145.75 156.90 5.27 o -3 1 1 463.84 469.76 9.86 o -2 1 1 114.86 110.53 2.56 o -1 1 1 599.67 588.48 12.33 o 0 1 1 1529.88 1522.21 31.38 o 1 1 1 2980.47 2896.76 42.37 o 2 1 1 563.15 607.64 12.71 o 3 1 1 35.90 38.32 1.67 o 4 1 1 18.29 17.91 0.56 o 5 1 1 122.90 123.06 1.57 o 6 1 1 209.56 202.46 1.81 o 7 1 1 10.33 10.74 0.31 o 8 1 1 8.07 9.39 0.47 o -9 2 1 82.74 83.06 2.19 o -8 2 1 108.42 105.83 1.22 o -7 2 1 162.96 155.58 1.33 o -6 2 1 13.36 13.31 0.32 o -5 2 1 88.12 90.64 1.12 o -4 2 1 85.66 79.47 1.26 o -3 2 1 949.37 992.29 15.32 o -2 2 1 633.81 624.54 13.08 o -1 2 1 281.68 296.55 5.24 o 0 2 1 148.21 162.29 3.01 o 1 2 1 111.25 122.04 2.34 o 2 2 1 641.25 675.14 20.61 o 3 2 1 153.86 172.12 2.22 o 4 2 1 206.84 203.75 2.61 o 5 2 1 77.57 78.28 1.18 o 6 2 1 32.72 30.59 0.48 o 7 2 1 49.45 46.01 1.11 o 8 2 1 23.06 22.93 0.78 o -8 3 1 53.62 52.94 0.66 o -7 3 1 37.03 35.28 0.48 o -6 3 1 37.66 36.50 0.49 o -5 3 1 62.91 64.46 0.60 o -4 3 1 84.82 86.27 0.99 o -3 3 1 76.98 79.79 1.08 o -2 3 1 288.46 315.19 4.58 o -1 3 1 16.34 17.66 0.50 o 0 3 1 307.63 345.42 6.58 o 1 3 1 2.93 3.62 0.32 o 2 3 1 23.18 22.59 0.52 o 3 3 1 232.87 240.39 2.83 o 4 3 1 142.34 140.48 1.14 o 5 3 1 248.94 242.27 1.81 o 6 3 1 91.99 94.75 0.99 o 7 3 1 15.21 16.53 0.72 o 8 3 1 12.73 11.68 1.35 o -8 4 1 60.58 63.00 3.07 o -7 4 1 10.91 10.42 0.34 o -6 4 1 3.23 3.19 0.22 o -5 4 1 100.16 97.77 0.73 o -4 4 1 240.73 240.47 1.60 o -3 4 1 8.35 10.14 0.26 o -2 4 1 155.14 160.42 3.06 o -1 4 1 40.57 48.43 0.83 o 0 4 1 73.54 82.79 2.33 o 1 4 1 184.77 215.41 3.12 o 2 4 1 101.91 106.67 1.10 o 3 4 1 76.31 73.60 0.76 o 4 4 1 17.06 17.55 0.27 o 5 4 1 166.36 168.96 1.80 o 6 4 1 4.06 4.56 0.35 o 7 4 1 5.86 7.91 0.47 o -7 5 1 10.89 13.03 0.87 o -6 5 1 30.22 29.23 0.69 o -5 5 1 5.06 4.34 0.25 o -4 5 1 381.54 382.28 3.21 o -3 5 1 31.90 33.07 0.38 o -2 5 1 20.65 21.62 0.29 o -1 5 1 89.39 86.78 0.78 o 0 5 1 144.20 138.50 1.19 o 1 5 1 106.18 108.94 0.99 o 2 5 1 3.42 3.35 0.16 o 3 5 1 31.95 31.81 0.41 o 4 5 1 63.33 61.07 0.68 o 5 5 1 3.28 3.81 0.87 o 6 5 1 12.88 13.29 1.25 o -5 6 1 35.88 37.85 0.82 o -4 6 1 90.43 94.72 0.90 o -3 6 1 124.49 127.96 1.05 o -2 6 1 34.59 31.49 0.42 o -1 6 1 34.04 32.55 0.44 o 0 6 1 30.92 30.61 0.63 o 1 6 1 70.11 73.14 0.88 o 2 6 1 88.84 82.18 0.87 o 3 6 1 21.75 22.72 1.07 o 4 6 1 33.58 36.09 0.67 o 5 6 1 62.85 71.21 1.60 o -3 7 1 3.35 12.78 1.23 o -2 7 1 9.18 9.88 0.78 o -1 7 1 4.55 4.93 0.35 o 0 7 1 125.68 122.72 1.49 o 1 7 1 0.77 1.41 0.29 o 2 7 1 4.01 3.96 0.46 o 3 -6 2 8.01 9.22 1.84 o -6 -5 2 22.75 22.20 1.08 o 4 -5 2 7.94 7.96 1.80 o 5 -5 2 5.25 5.31 0.54 o -8 -4 2 18.82 18.57 0.94 o -7 -4 2 15.43 16.31 0.92 o -6 -4 2 23.52 20.75 0.93 o 4 -4 2 278.72 263.20 9.75 o 5 -4 2 37.52 40.13 1.08 o 6 -4 2 15.84 14.39 0.62 o -8 -3 2 20.37 22.49 0.89 o -7 -3 2 27.01 23.64 0.98 o -6 -3 2 85.92 80.36 1.91 o -3 -3 2 16.70 18.89 1.53 o -2 -3 2 17.05 17.98 1.30 o -1 -3 2 71.72 78.73 3.20 o 4 -3 2 15.32 15.81 1.50 o 5 -3 2 130.62 123.22 2.03 o 6 -3 2 63.12 59.49 1.96 o 7 -3 2 7.82 7.13 0.61 o -9 -2 2 33.12 34.92 0.88 o -8 -2 2 160.56 162.83 2.12 o -7 -2 2 30.65 28.56 0.77 o -6 -2 2 78.30 75.12 1.24 o -5 -2 2 241.21 239.77 7.85 o -4 -2 2 372.03 398.92 13.28 o -3 -2 2 362.15 353.64 11.68 o -2 -2 2 199.50 218.55 5.03 o -1 -2 2 710.90 712.34 17.73 o 0 -2 2 72.30 66.29 1.80 o 1 -2 2 670.16 686.87 20.88 o 4 -2 2 127.28 129.87 5.08 o 5 -2 2 265.70 256.78 3.59 o 6 -2 2 101.18 100.87 1.58 o 7 -2 2 16.94 16.51 0.76 o 8 -2 2 14.50 17.83 1.25 o -9 -1 2 2.03 3.13 0.42 o -8 -1 2 34.32 35.47 0.63 o -7 -1 2 94.77 94.01 1.85 o -6 -1 2 29.07 29.65 1.10 o -5 -1 2 149.72 163.48 4.89 o -4 -1 2 756.48 764.20 16.50 o -3 -1 2 1007.33 1054.88 17.80 o -2 -1 2 542.78 571.92 11.74 o -1 -1 2 1239.04 1205.01 23.26 o 0 -1 2 1084.91 1074.30 22.82 o 1 -1 2 1407.84 1391.90 40.67 o 4 -1 2 6.91 6.50 0.46 o 5 -1 2 1.61 1.15 0.20 o 6 -1 2 4.83 4.72 0.39 o 7 -1 2 33.98 33.85 0.71 o 8 -1 2 19.31 20.69 1.45 o -10 0 2 2.97 3.82 0.37 o -9 0 2 154.96 156.01 1.91 o -8 0 2 57.24 55.02 0.78 o -7 0 2 3.51 3.96 0.21 o -6 0 2 0.09 0.25 0.19 o -5 0 2 386.03 356.54 15.52 o -4 0 2 70.68 73.51 2.03 o -3 0 2 54.62 64.63 1.41 o -2 0 2 193.61 197.02 3.07 o -1 0 2 557.69 534.50 9.17 o 0 0 2 6716.15 5829.25 201.99 o 1 0 2 1286.16 1293.57 52.71 o 3 0 2 134.52 143.04 4.95 o 4 0 2 241.90 222.93 4.55 o 5 0 2 0.16 0.21 0.14 o 6 0 2 3.88 2.92 0.28 o 7 0 2 0.02 0.63 0.27 o 8 0 2 4.68 4.80 1.16 o -9 1 2 2.08 2.77 0.32 o -8 1 2 34.94 35.05 0.57 o -7 1 2 95.23 93.60 1.05 o -6 1 2 29.15 29.26 0.59 o -5 1 2 149.81 155.95 2.26 o -4 1 2 761.53 798.10 16.54 o -3 1 2 1007.43 1049.98 38.85 o -2 1 2 540.84 583.03 20.29 o -1 1 2 1236.89 1204.47 24.32 o 0 1 2 1079.29 1109.96 15.95 o 1 1 2 1405.53 1405.69 34.86 o 2 1 2 1273.00 1370.83 38.84 o 3 1 2 449.60 449.33 13.25 o 4 1 2 6.89 6.99 0.35 o 5 1 2 1.51 1.32 0.19 o 6 1 2 4.94 4.93 0.29 o 7 1 2 34.14 33.82 1.16 o 8 1 2 18.98 20.75 0.75 o -9 2 2 33.51 34.92 0.88 o -8 2 2 159.33 158.83 1.53 o -7 2 2 30.38 28.69 0.44 o -6 2 2 78.66 76.16 0.82 o -5 2 2 241.75 240.43 2.51 o -4 2 2 374.38 409.48 4.50 o -3 2 2 364.58 363.82 6.77 o -2 2 2 199.48 220.00 4.96 o -1 2 2 711.36 720.47 21.17 o 0 2 2 73.38 68.24 1.83 o 1 2 2 673.10 706.97 14.81 o 2 2 2 106.83 109.48 1.60 o 3 2 2 47.23 45.58 0.80 o 4 2 2 126.36 131.26 2.46 o 5 2 2 263.68 256.97 2.82 o 6 2 2 100.36 95.92 1.18 o 7 2 2 16.96 16.80 0.82 o 8 2 2 14.66 15.50 0.68 o -9 3 2 7.98 8.19 0.44 o -8 3 2 20.36 21.69 0.55 o -7 3 2 26.85 25.75 0.54 o -6 3 2 85.51 83.96 0.73 o -5 3 2 108.18 110.09 0.92 o -4 3 2 59.57 63.49 0.81 o -3 3 2 16.39 19.71 0.44 o -2 3 2 16.62 19.18 0.66 o -1 3 2 71.73 75.70 2.57 o 0 3 2 162.59 171.98 2.48 o 1 3 2 167.93 199.67 2.39 o 2 3 2 574.52 624.67 7.85 o 3 3 2 79.78 78.38 1.04 o 4 3 2 15.27 15.26 0.36 o 5 3 2 132.31 120.29 1.39 o 6 3 2 63.08 59.25 0.96 o 7 3 2 8.00 8.65 0.68 o -8 4 2 18.73 17.14 1.17 o -7 4 2 15.40 15.12 0.33 o -6 4 2 23.46 21.85 0.32 o -5 4 2 132.48 128.54 0.82 o -4 4 2 53.72 55.98 0.51 o -3 4 2 88.81 92.03 0.84 o -2 4 2 15.00 15.50 0.35 o -1 4 2 225.14 237.64 2.31 o 0 4 2 283.60 314.24 3.30 o 1 4 2 3.50 4.12 0.18 o 2 4 2 80.08 77.00 0.85 o 3 4 2 5.66 5.96 0.19 o 4 4 2 280.63 266.74 2.33 o 5 4 2 37.83 40.46 0.88 o 6 4 2 16.03 13.71 0.59 o 7 4 2 3.05 2.33 1.85 o -7 5 2 0.08 0.24 0.29 o -6 5 2 22.90 21.51 0.59 o -5 5 2 34.73 37.40 0.52 o -4 5 2 166.91 159.57 1.26 o -3 5 2 654.77 657.93 4.44 o -2 5 2 99.05 95.97 0.95 o -1 5 2 29.58 25.56 0.50 o 0 5 2 41.06 43.17 0.63 o 1 5 2 45.68 45.00 0.56 o 2 5 2 339.21 323.47 2.73 o 3 5 2 35.30 34.13 0.47 o 4 5 2 7.81 8.80 0.52 o 5 5 2 5.58 6.59 1.19 o 6 5 2 36.45 35.73 1.31 o -6 6 2 1.26 1.23 0.29 o -5 6 2 28.81 28.92 0.60 o -4 6 2 58.39 57.14 0.77 o -3 6 2 5.20 6.60 0.31 o -2 6 2 21.17 20.70 0.43 o -1 6 2 36.53 35.60 0.69 o 0 6 2 27.51 26.70 0.60 o 1 6 2 31.46 31.70 0.72 o 2 6 2 49.65 48.15 1.53 o 3 6 2 7.79 7.76 0.53 o 4 6 2 0.39 0.27 0.51 o -3 7 2 22.40 21.34 2.91 o -2 7 2 7.58 8.03 0.52 o -1 7 2 30.85 29.46 0.66 o 0 7 2 5.98 4.17 0.49 o 1 7 2 1.16 1.64 0.45 o 2 7 2 5.68 5.12 0.54 o 3 -6 3 6.80 8.59 1.56 o 4 -5 3 5.44 6.37 0.70 o 5 -5 3 32.33 35.61 2.26 o -8 -4 3 36.17 34.09 1.74 o -7 -4 3 63.47 60.21 2.14 o 4 -4 3 3.86 2.30 1.23 o 5 -4 3 20.85 21.82 1.21 o 6 -4 3 2.87 2.65 0.96 o -9 -3 3 32.72 33.20 1.56 o -8 -3 3 16.65 15.75 1.90 o -7 -3 3 215.01 193.69 4.48 o -6 -3 3 128.99 126.05 3.18 o -2 -3 3 31.04 36.40 2.04 o 4 -3 3 266.00 262.29 4.80 o 5 -3 3 125.84 131.82 6.45 o 6 -3 3 80.12 80.81 3.88 o -9 -2 3 149.59 155.46 1.87 o -8 -2 3 60.52 62.21 1.79 o -7 -2 3 1.62 2.20 0.25 o -6 -2 3 51.39 47.50 1.65 o -4 -2 3 10.24 11.81 1.07 o -3 -2 3 420.87 444.16 14.30 o -2 -2 3 284.20 303.64 6.92 o -1 -2 3 389.50 370.50 8.23 o 0 -2 3 58.59 57.56 2.56 o 4 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