#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/52/2015289.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_2015289_Fobs loop_ _publ_author_name 'Chitra, R.' 'Thiruvenkatam, Vijay' 'Choudhury, R. R.' 'Hosur, M. V.' 'Guru Row, T. N.' _publ_section_title ; Bis(glycinium) oxalate: evidence of strong hydrogen bonding ; _journal_coeditor_code BM1626 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o274 _journal_page_last o276 _journal_volume 62 _journal_year 2006 _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 97.513 _cell_angle_gamma 90.000 _cell_length_a 4.9199 _cell_length_b 9.9591 _cell_length_c 10.8594 _exptl_crystal_F_000 251.96 _reflns_d_resolution_high 0.8300 _[local]_cod_data_source_file bm1626Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2GlyOXAm in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 74.26 _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 2 0 0 3512.15 3627.90 152.51 o 4 0 0 64.45 56.94 2.18 o 1 1 0 300.45 292.82 4.16 o 2 1 0 2600.12 2625.44 55.00 o 3 1 0 13.25 11.21 0.51 o 4 1 0 28.83 28.67 1.23 o 5 1 0 172.42 167.38 4.85 o 0 2 0 960.03 1053.49 34.57 o 1 2 0 88.30 96.21 1.56 o 2 2 0 1338.87 1363.26 18.68 o 3 2 0 831.64 835.99 11.83 o 4 2 0 98.24 91.21 2.50 o 5 2 0 38.18 45.79 2.13 o 1 3 0 1339.45 1358.66 22.71 o 2 3 0 181.17 173.25 3.21 o 3 3 0 457.56 451.20 7.62 o 4 3 0 63.62 67.18 2.74 o 5 3 0 30.69 27.65 1.87 o 0 4 0 0.45 0.84 0.33 o 1 4 0 2892.19 2889.05 87.69 o 2 4 0 0.25 0.15 0.24 o 3 4 0 21.14 24.06 0.98 o 4 4 0 20.21 23.38 1.18 o 5 4 0 1.02 1.27 0.61 o 1 5 0 204.61 214.48 5.18 o 2 5 0 11.88 13.14 1.02 o 3 5 0 2.37 1.57 0.55 o 4 5 0 9.37 9.17 0.81 o 5 5 0 51.12 51.67 2.08 o 0 6 0 515.10 569.68 13.55 o 1 6 0 12.08 17.20 0.77 o 2 6 0 4.25 2.08 0.64 o 3 6 0 119.78 122.79 2.90 o 4 6 0 37.52 39.52 1.68 o 5 6 0 25.21 23.12 1.44 o 1 7 0 8.71 7.16 0.65 o 2 7 0 635.99 606.47 10.24 o 3 7 0 15.33 14.44 0.90 o 4 7 0 44.71 45.79 1.96 o 0 8 0 6.99 5.49 1.01 o 1 8 0 16.82 15.68 0.95 o 2 8 0 64.30 63.50 1.91 o 3 8 0 52.03 53.78 2.05 o 4 8 0 49.77 56.61 2.26 o 1 9 0 64.18 56.09 2.19 o 2 9 0 42.78 43.97 2.95 o 3 9 0 33.59 36.43 1.71 o 0 10 0 6.69 8.86 1.35 o 1 10 0 176.31 174.48 4.89 o 2 10 0 13.92 13.86 1.26 o 3 10 0 8.69 9.02 1.17 o 1 11 0 7.62 9.15 1.71 o 2 11 0 6.37 8.03 2.09 o -5 0 1 20.67 19.99 1.90 o -3 0 1 243.05 250.06 6.25 o -1 0 1 1042.60 994.85 20.64 o 1 0 1 427.91 472.15 8.68 o 3 0 1 482.09 438.04 8.57 o 5 0 1 74.82 67.65 3.82 o -5 1 1 1.31 0.71 0.60 o -4 1 1 30.49 30.57 1.07 o -3 1 1 13.57 12.63 0.58 o -2 1 1 19.28 17.43 0.55 o -1 1 1 553.54 490.56 7.32 o 0 1 1 793.52 818.06 15.16 o 1 1 1 119.03 130.92 2.27 o 2 1 1 206.22 204.17 2.92 o 3 1 1 8.78 8.93 0.82 o 4 1 1 62.05 59.07 1.87 o 5 1 1 21.35 22.92 1.48 o -5 2 1 61.65 57.69 2.71 o -4 2 1 78.52 81.89 2.30 o -3 2 1 2.50 1.66 0.38 o -2 2 1 1035.48 1066.79 15.88 o -1 2 1 3.06 1.64 0.17 o 0 2 1 4336.72 4243.02 277.51 o 1 2 1 963.41 910.43 14.65 o 2 2 1 9.80 9.21 0.33 o 3 2 1 0.00 0.85 0.34 o 4 2 1 42.56 42.67 1.41 o 5 2 1 10.33 12.30 1.12 o -5 3 1 17.75 18.66 1.15 o -4 3 1 3.76 3.99 1.26 o -3 3 1 47.95 47.25 1.24 o -2 3 1 51.20 54.05 1.22 o -1 3 1 507.97 494.07 7.83 o 0 3 1 194.04 151.59 2.64 o 1 3 1 53.46 45.71 1.13 o 2 3 1 246.20 269.07 4.09 o 3 3 1 56.71 55.67 1.54 o 4 3 1 1.43 2.32 0.75 o 5 3 1 22.25 23.10 1.77 o -5 4 1 6.00 4.79 0.75 o -4 4 1 1.90 3.82 0.58 o -3 4 1 25.21 20.74 1.02 o -2 4 1 532.34 557.83 8.69 o -1 4 1 379.98 390.42 6.39 o 0 4 1 24.06 21.17 1.08 o 1 4 1 648.02 655.93 10.47 o 2 4 1 1.46 1.36 0.34 o 3 4 1 61.92 55.93 1.60 o 4 4 1 7.71 9.23 1.00 o 5 4 1 2.65 1.92 0.68 o -5 5 1 0.15 1.56 1.26 o -4 5 1 17.96 22.49 1.75 o -3 5 1 31.32 33.68 1.32 o -2 5 1 0.91 1.70 0.75 o -1 5 1 0.09 0.14 0.29 o 0 5 1 31.43 29.82 0.91 o 1 5 1 4.91 7.22 1.13 o 2 5 1 17.86 19.49 0.88 o 3 5 1 0.50 0.46 0.42 o 4 5 1 6.83 8.56 0.73 o 5 5 1 9.26 10.40 1.23 o -5 6 1 1.86 3.54 0.78 o -4 6 1 27.61 27.28 1.53 o -3 6 1 29.69 28.70 1.73 o -2 6 1 201.96 198.84 3.69 o -1 6 1 302.48 296.14 5.18 o 0 6 1 44.67 43.48 1.23 o 1 6 1 137.60 134.42 3.17 o 2 6 1 15.65 13.72 0.79 o 3 6 1 6.26 5.85 0.67 o 4 6 1 2.25 0.89 0.51 o 5 6 1 1.17 1.13 0.75 o -4 7 1 24.79 25.44 2.47 o -3 7 1 7.41 6.48 1.26 o -2 7 1 20.26 20.54 1.06 o -1 7 1 0.63 1.40 0.43 o 0 7 1 258.33 248.68 5.29 o 1 7 1 133.74 134.01 3.93 o 2 7 1 26.27 22.46 1.03 o 3 7 1 1.03 0.78 0.50 o 4 7 1 13.65 9.12 1.26 o -4 8 1 0.03 0.37 0.83 o -3 8 1 1.64 2.10 0.60 o -2 8 1 22.12 21.49 1.14 o -1 8 1 40.15 37.49 1.52 o 0 8 1 45.16 44.47 1.57 o 1 8 1 34.71 38.51 1.50 o 2 8 1 340.68 332.37 7.07 o 3 8 1 15.13 15.45 1.02 o 4 8 1 24.99 25.14 1.37 o -3 9 1 14.27 15.05 1.39 o -2 9 1 5.85 6.42 0.76 o -1 9 1 79.97 77.63 2.67 o 0 9 1 40.66 41.75 2.33 o 1 9 1 9.02 8.04 0.81 o 2 9 1 8.66 8.67 0.89 o 3 9 1 43.47 46.03 2.79 o -3 10 1 176.44 175.35 4.57 o -2 10 1 18.24 16.82 1.15 o -1 10 1 182.33 172.85 4.85 o 0 10 1 0.29 -0.50 0.58 o 1 10 1 20.79 21.11 1.27 o 2 10 1 0.18 0.14 0.72 o 3 10 1 53.71 56.16 3.99 o -2 11 1 2.97 4.24 0.93 o -1 11 1 56.60 54.81 2.43 o 0 11 1 31.30 32.67 2.46 o 1 11 1 42.02 44.81 3.16 o 2 11 1 2.09 3.38 0.91 o -4 0 2 346.08 331.00 8.02 o -2 0 2 245.17 237.27 5.40 o 0 0 2 1105.28 1124.78 33.93 o 2 0 2 212.12 210.05 4.34 o 4 0 2 388.41 370.71 12.45 o -5 1 2 15.92 18.05 1.08 o -4 1 2 77.13 73.13 2.40 o -3 1 2 821.42 812.51 12.40 o -2 1 2 727.11 772.79 11.59 o -1 1 2 3507.68 3464.33 50.32 o 0 1 2 843.14 814.67 12.47 o 1 1 2 384.12 418.91 7.69 o 2 1 2 404.09 409.66 6.15 o 3 1 2 8.51 9.58 0.59 o 4 1 2 42.53 37.33 2.08 o 5 1 2 25.72 26.98 1.63 o -5 2 2 75.71 80.85 2.49 o -4 2 2 166.25 154.89 3.26 o -3 2 2 23.24 20.38 0.74 o -2 2 2 40.91 43.11 1.01 o -1 2 2 4678.75 4666.20 102.98 o 0 2 2 98.96 94.26 1.68 o 1 2 2 1237.48 1244.92 24.84 o 2 2 2 68.32 71.91 1.47 o 3 2 2 18.96 21.98 0.90 o 4 2 2 78.64 74.75 2.34 o 5 2 2 142.69 140.43 4.43 o -5 3 2 1.63 3.10 0.66 o -4 3 2 12.95 14.01 1.16 o -3 3 2 136.72 131.31 2.56 o -2 3 2 29.73 31.48 0.77 o -1 3 2 1510.19 1599.11 24.44 o 0 3 2 6.73 11.79 0.48 o 1 3 2 3671.00 3479.33 211.35 o 2 3 2 241.56 248.99 4.46 o 3 3 2 543.57 531.81 8.95 o 4 3 2 16.68 22.49 1.05 o 5 3 2 20.29 19.82 1.45 o -5 4 2 36.41 35.08 1.63 o -4 4 2 254.96 253.90 5.41 o -3 4 2 35.10 37.62 1.11 o -2 4 2 660.73 650.84 9.27 o -1 4 2 494.13 515.59 8.26 o 0 4 2 486.42 466.88 7.49 o 1 4 2 93.32 90.01 2.46 o 2 4 2 16.08 17.32 0.76 o 3 4 2 93.89 87.53 2.97 o 4 4 2 146.02 124.99 2.99 o 5 4 2 45.25 42.55 2.87 o -5 5 2 0.25 0.53 0.72 o -4 5 2 53.67 56.24 1.94 o -3 5 2 426.25 400.65 7.72 o -2 5 2 312.16 319.74 5.37 o -1 5 2 534.89 577.21 9.33 o 0 5 2 282.18 273.22 4.71 o 1 5 2 90.40 89.46 2.54 o 2 5 2 264.38 260.12 5.54 o 3 5 2 16.79 23.46 1.28 o 4 5 2 11.36 15.22 0.96 o 5 5 2 9.57 7.51 1.26 o -5 6 2 117.66 132.83 3.74 o -4 6 2 0.49 0.05 0.61 o -3 6 2 468.82 464.24 8.99 o -2 6 2 514.91 514.24 8.32 o -1 6 2 84.35 89.67 2.03 o 0 6 2 497.84 523.94 8.61 o 2 6 2 0.03 0.98 0.72 o 3 6 2 27.07 27.35 1.23 o 4 6 2 86.37 80.49 2.37 o -4 7 2 1.40 4.26 1.42 o -3 7 2 27.00 28.34 1.37 o -2 7 2 14.91 14.69 0.87 o -1 7 2 37.47 45.44 1.37 o 0 7 2 518.84 505.58 8.48 o 1 7 2 15.26 18.43 0.99 o 2 7 2 614.21 597.50 11.63 o 3 7 2 1.04 0.20 0.60 o 4 7 2 77.52 74.21 2.67 o -4 8 2 25.85 25.14 1.50 o -3 8 2 304.95 309.71 6.63 o -2 8 2 96.61 97.78 2.70 o -1 8 2 45.21 44.01 1.42 o 0 8 2 131.75 121.14 3.08 o 1 8 2 15.90 17.18 1.02 o 2 8 2 0.14 1.09 0.57 o 3 8 2 16.98 15.55 1.15 o 4 8 2 28.96 29.12 1.98 o -3 9 2 38.34 38.99 1.76 o -2 9 2 55.70 52.67 2.01 o -1 9 2 21.09 18.98 1.06 o 0 9 2 17.94 14.53 1.33 o 1 9 2 14.03 12.76 0.98 o 2 9 2 59.06 58.27 2.14 o 3 9 2 29.63 28.80 1.57 o -3 10 2 17.94 19.80 1.37 o -2 10 2 16.96 16.98 1.18 o -1 10 2 26.60 26.69 1.56 o 0 10 2 92.86 86.89 3.47 o 1 10 2 6.72 7.38 0.89 o 2 10 2 12.43 13.70 1.38 o 3 10 2 3.73 4.96 0.95 o -2 11 2 22.67 22.32 1.41 o -1 11 2 19.86 18.90 1.37 o 0 11 2 36.82 35.89 1.66 o 1 11 2 0.31 -0.34 0.70 o 2 11 2 21.58 17.57 1.29 o -5 0 3 2.85 2.78 0.80 o -3 0 3 456.60 456.48 10.23 o -1 0 3 5514.46 4773.50 142.78 o 1 0 3 24.78 30.70 1.17 o 3 0 3 283.70 269.58 13.02 o 5 0 3 68.13 63.44 3.79 o -5 1 3 4.19 4.82 0.65 o -4 1 3 29.72 32.53 1.10 o -3 1 3 163.93 153.63 2.82 o -2 1 3 40.72 38.95 0.91 o -1 1 3 108.70 128.56 2.11 o 0 1 3 598.13 654.07 11.05 o 1 1 3 389.36 433.54 6.87 o 2 1 3 14.62 10.39 0.55 o 3 1 3 1.15 1.28 0.69 o 4 1 3 52.26 51.31 2.14 o 5 1 3 0.31 1.70 0.74 o -5 2 3 0.18 0.70 0.58 o -4 2 3 233.17 225.84 4.14 o -3 2 3 63.47 66.84 1.53 o -2 2 3 12.35 12.02 0.54 o -1 2 3 65.21 61.90 1.19 o 0 2 3 38.72 42.53 0.91 o 1 2 3 7.40 11.91 0.40 o 2 2 3 127.08 122.81 2.51 o 3 2 3 20.51 21.43 1.06 o 4 2 3 31.57 29.03 1.57 o 5 2 3 1.46 1.11 0.71 o -5 3 3 10.18 10.27 0.89 o -4 3 3 13.10 12.50 0.71 o -3 3 3 0.15 0.89 0.49 o -2 3 3 163.68 165.29 2.67 o -1 3 3 198.95 210.76 3.22 o 0 3 3 9.69 10.13 1.03 o 1 3 3 184.86 203.72 3.48 o 2 3 3 24.79 22.61 0.97 o 3 3 3 15.02 15.08 0.92 o 4 3 3 11.09 7.78 0.81 o 5 3 3 28.85 32.44 1.90 o -5 4 3 41.44 41.46 1.84 o -4 4 3 0.07 0.38 0.45 o -3 4 3 264.72 256.31 4.48 o -2 4 3 87.86 79.96 1.58 o -1 4 3 153.58 158.58 2.89 o 0 4 3 67.40 68.66 1.48 o 1 4 3 134.39 130.66 3.04 o 2 4 3 2.18 3.14 0.49 o 3 4 3 109.78 109.84 2.96 o 4 4 3 0.27 1.18 0.78 o 5 4 3 14.37 14.45 1.36 o -5 5 3 4.09 5.34 1.38 o -4 5 3 11.28 11.71 0.86 o -3 5 3 1.01 1.09 0.43 o -2 5 3 13.76 13.82 0.60 o -1 5 3 229.15 222.70 3.99 o 0 5 3 84.08 80.06 2.00 o 1 5 3 144.79 129.93 2.57 o 2 5 3 6.19 4.19 0.62 o 3 5 3 2.33 2.48 0.67 o 4 5 3 0.11 -0.52 0.52 o -5 6 3 34.32 38.74 2.36 o -4 6 3 3.87 4.29 1.31 o -3 6 3 5.67 6.48 0.70 o -2 6 3 113.98 116.23 2.46 o -1 6 3 64.87 71.87 1.74 o 0 6 3 213.76 210.27 3.89 o 1 6 3 41.25 41.48 1.47 o 2 6 3 5.37 7.34 0.69 o 3 6 3 0.67 1.12 0.58 o 4 6 3 48.31 48.55 2.80 o -4 7 3 0.11 0.05 0.70 o -3 7 3 175.27 172.17 4.37 o -2 7 3 56.40 50.49 1.48 o -1 7 3 1.44 1.89 0.42 o 0 7 3 39.61 43.01 1.32 o 1 7 3 66.07 67.13 2.06 o 2 7 3 37.01 39.16 1.61 o 3 7 3 3.48 2.43 0.69 o 4 7 3 58.27 54.43 3.95 o -4 8 3 29.12 30.05 1.91 o -3 8 3 83.92 91.29 2.73 o -2 8 3 319.30 318.67 5.71 o -1 8 3 0.41 2.40 0.60 o 0 8 3 9.90 11.12 0.78 o 1 8 3 4.13 5.49 0.67 o 2 8 3 215.14 208.32 4.96 o 3 8 3 10.36 7.30 0.93 o -3 9 3 9.49 12.84 1.07 o -2 9 3 1.20 1.13 0.58 o -1 9 3 47.28 45.58 1.68 o 0 9 3 192.54 181.16 7.39 o 1 9 3 68.43 65.40 2.21 o 2 9 3 12.74 12.65 1.03 o 3 9 3 0.68 0.25 0.69 o -3 10 3 1.73 2.54 0.83 o -2 10 3 30.08 31.88 2.44 o -1 10 3 2.39 2.87 0.63 o 0 10 3 5.64 5.06 0.77 o 1 10 3 85.15 80.08 2.61 o 2 10 3 1.26 1.09 0.75 o -2 11 3 0.42 1.16 1.09 o -1 11 3 36.83 35.70 1.88 o 0 11 3 0.73 0.68 0.71 o 1 11 3 2.82 2.43 0.77 o -4 0 4 3.42 4.89 0.69 o -2 0 4 5.05 6.03 0.45 o 0 0 4 35.45 23.93 0.78 o 2 0 4 774.91 808.88 18.84 o 4 0 4 1397.83 1345.91 40.21 o -5 1 4 35.43 39.26 1.63 o -4 1 4 36.00 33.87 1.11 o -3 1 4 635.29 642.30 9.94 o -2 1 4 6.60 7.58 0.36 o -1 1 4 2003.98 2024.46 34.50 o 0 1 4 43.48 46.78 0.94 o 1 1 4 14.45 12.82 0.49 o 2 1 4 623.32 687.13 11.47 o 3 1 4 539.22 532.43 10.29 o 4 1 4 0.01 -0.69 0.69 o 5 1 4 35.59 40.70 2.17 o -5 2 4 185.32 192.42 5.63 o -4 2 4 8.75 7.45 0.69 o -3 2 4 158.85 159.86 4.46 o -2 2 4 585.08 638.20 9.71 o -1 2 4 155.57 155.64 2.57 o 0 2 4 1813.52 1942.32 29.53 o 1 2 4 1805.65 1893.79 28.85 o 2 2 4 443.58 460.47 8.86 o 3 2 4 86.39 87.80 2.47 o 4 2 4 29.44 30.02 1.66 o 5 2 4 0.20 0.97 1.18 o -5 3 4 3.51 4.90 0.98 o -4 3 4 125.73 132.58 3.58 o -3 3 4 0.49 1.18 0.42 o -2 3 4 26.82 30.72 0.81 o -1 3 4 61.10 64.66 1.24 o 0 3 4 1.51 2.97 0.26 o 1 3 4 70.80 65.89 1.77 o 2 3 4 4.81 5.56 0.55 o 3 3 4 8.77 11.70 0.86 o 4 3 4 0.36 1.00 0.88 o 5 3 4 96.46 94.04 3.55 o -5 4 4 3.76 3.79 1.16 o -4 4 4 92.03 87.52 3.13 o -3 4 4 106.44 110.85 2.30 o -2 4 4 688.19 698.07 9.95 o -1 4 4 2.23 4.65 0.33 o 0 4 4 643.54 670.87 10.63 o 1 4 4 148.70 135.67 3.79 o 2 4 4 105.65 107.26 4.29 o 3 4 4 386.95 386.26 8.00 o 4 4 4 5.79 5.65 0.81 o 5 4 4 72.52 76.68 4.18 o -5 5 4 22.11 24.18 1.81 o -4 5 4 183.32 195.30 5.70 o -3 5 4 75.20 69.92 1.76 o -2 5 4 95.71 86.26 1.76 o -1 5 4 18.42 22.34 0.87 o 0 5 4 1.56 1.80 0.38 o 1 5 4 95.56 95.24 4.55 o 2 5 4 116.87 110.46 3.62 o 3 5 4 112.65 98.74 3.74 o 4 5 4 36.44 41.49 1.85 o -4 6 4 64.12 59.46 2.66 o -3 6 4 84.31 82.13 2.03 o -2 6 4 54.75 55.55 1.49 o -1 6 4 383.49 377.23 6.46 o 0 6 4 6.03 6.78 0.71 o 1 6 4 318.52 307.06 6.36 o 2 6 4 0.41 0.85 0.61 o 3 6 4 7.90 7.18 0.86 o 4 6 4 57.97 55.30 2.22 o -4 7 4 4.15 3.86 1.02 o -3 7 4 12.20 13.68 0.97 o -2 7 4 0.62 0.26 0.40 o -1 7 4 65.58 66.36 2.03 o 0 7 4 3.35 4.60 0.88 o 1 7 4 27.09 25.66 1.20 o 2 7 4 89.10 89.03 2.67 o 3 7 4 7.60 5.93 0.82 o 4 7 4 0.00 0.44 0.78 o -4 8 4 9.25 10.28 1.33 o -3 8 4 10.23 7.48 1.04 o -2 8 4 0.11 0.20 0.54 o -1 8 4 206.64 197.46 3.96 o 0 8 4 47.14 45.70 1.65 o 1 8 4 417.00 410.18 8.45 o 2 8 4 45.82 42.24 1.78 o 3 8 4 14.67 17.08 2.11 o -3 9 4 1.74 2.44 1.69 o -2 9 4 11.77 12.63 1.02 o -1 9 4 24.69 24.08 1.66 o 0 9 4 2.64 3.94 0.66 o 1 9 4 3.86 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