#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013648.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_2013648_Fobs loop_ _publ_author_name 'Ejsmont, Krzysztof' 'Zaleski, Jacek' 'Joe, Isaac H.' 'Jayakumar, Victor S.' _publ_section_title ; Bis(glycylglycinium) oxalate at 100K ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o553 _journal_page_last o555 _journal_volume 59 _journal_year 2003 _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 94.477 _cell_angle_gamma 90.000 _cell_length_a 8.2384 _cell_length_b 10.0582 _cell_length_c 8.9323 _exptl_crystal_F_000 372.00 _reflns_d_resolution_high 0.8035 _[local]_cod_data_source_file ln1172Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 17 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 132.61 _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 0 199.79 247.83 3.90 o 3 0 0 66.11 61.54 1.66 o 4 0 0 1126.73 1126.62 68.11 o 5 0 0 527.39 493.22 4.59 o 6 0 0 681.64 703.81 9.29 o 7 0 0 442.66 446.40 26.42 o 8 0 0 1256.46 1309.41 36.61 o 9 0 0 87.32 81.39 4.11 o 10 0 0 158.48 162.88 5.95 o 1 1 0 2.52 3.81 0.34 o 2 1 0 22.03 24.77 0.92 o 3 1 0 72.85 62.45 3.32 o 4 1 0 142.11 136.77 2.90 o 5 1 0 0.09 0.32 0.53 o 6 1 0 21.71 18.64 1.36 o 7 1 0 51.33 47.48 2.27 o 8 1 0 145.27 148.31 3.71 o 9 1 0 12.27 13.04 1.97 o 10 1 0 31.10 31.16 2.61 o 0 2 0 238.62 172.75 7.38 o 1 2 0 4655.39 4059.66 36.20 o 2 2 0 346.51 298.18 8.23 o 3 2 0 2504.82 2455.87 65.53 o 4 2 0 5.43 5.07 0.78 o 5 2 0 98.65 107.63 2.68 o 6 2 0 13.19 16.32 1.96 o 7 2 0 188.89 188.40 6.15 o 8 2 0 356.50 359.77 5.86 o 9 2 0 0.51 0.71 0.98 o 10 2 0 0.01 0.40 1.22 o 1 3 0 457.69 357.88 2.89 o 2 3 0 9.37 4.35 1.06 o 3 3 0 240.33 240.05 6.74 o 4 3 0 352.28 353.12 11.07 o 5 3 0 5.73 4.63 0.87 o 6 3 0 101.93 105.10 3.06 o 7 3 0 101.46 99.00 4.57 o 8 3 0 110.92 112.47 3.99 o 9 3 0 28.25 26.00 3.08 o 0 4 0 179.94 199.05 4.18 o 1 4 0 228.94 230.68 3.27 o 2 4 0 631.99 618.88 12.60 o 3 4 0 763.68 776.18 18.79 o 4 4 0 3745.30 3896.18 102.24 o 5 4 0 46.76 43.88 1.41 o 6 4 0 14.36 17.83 1.47 o 7 4 0 247.97 262.34 5.40 o 8 4 0 22.37 22.18 2.78 o 9 4 0 106.95 107.88 4.00 o 1 5 0 827.12 884.23 7.95 o 2 5 0 0.04 0.70 0.55 o 3 5 0 80.50 91.05 2.36 o 4 5 0 131.48 120.90 2.69 o 5 5 0 427.24 419.76 7.23 o 6 5 0 11.95 10.62 1.59 o 7 5 0 0.87 1.19 1.46 o 8 5 0 25.77 24.92 3.27 o 9 5 0 208.96 205.99 5.47 o 0 6 0 1809.65 1931.98 7.34 o 1 6 0 1.34 2.82 0.55 o 2 6 0 558.15 588.45 3.32 o 3 6 0 224.05 243.86 3.89 o 4 6 0 116.08 106.01 2.65 o 5 6 0 104.61 96.72 2.58 o 6 6 0 37.03 35.98 2.28 o 7 6 0 6.30 6.48 1.63 o 8 6 0 56.99 52.39 3.31 o 1 7 0 22.48 17.55 1.38 o 2 7 0 2.41 3.65 0.90 o 3 7 0 201.62 198.49 3.24 o 4 7 0 106.07 98.05 2.46 o 5 7 0 5.00 4.11 1.80 o 6 7 0 97.19 89.83 3.04 o 7 7 0 121.18 119.09 3.93 o 8 7 0 63.25 61.51 4.73 o 0 8 0 1197.85 1142.72 10.11 o 1 8 0 73.58 97.65 3.56 o 2 8 0 41.47 35.84 2.03 o 3 8 0 9.88 9.10 2.12 o 4 8 0 21.38 18.55 1.54 o 5 8 0 309.67 293.96 4.09 o 6 8 0 83.05 73.94 3.19 o 7 8 0 24.24 27.86 2.51 o 1 9 0 524.24 517.11 4.86 o 2 9 0 123.05 121.57 2.82 o 3 9 0 320.35 323.76 5.43 o 4 9 0 55.08 52.13 2.43 o 5 9 0 494.11 502.71 4.37 o 6 9 0 42.47 46.61 3.09 o 7 9 0 16.74 18.00 2.60 o 0 10 0 465.82 436.64 8.45 o 1 10 0 70.98 69.25 2.83 o 2 10 0 245.07 240.49 4.26 o 3 10 0 0.58 1.46 1.55 o 4 10 0 51.59 49.47 3.20 o 5 10 0 11.67 12.58 2.57 o 6 10 0 0.03 0.37 1.27 o 1 11 0 0.50 0.25 1.04 o 2 11 0 7.24 4.94 1.62 o 3 11 0 27.31 22.79 2.52 o 4 11 0 41.62 47.13 3.09 o 0 12 0 9.02 8.04 3.74 o 1 12 0 132.23 125.00 4.82 o 2 12 0 106.24 105.68 3.89 o -10 1 1 6.73 7.16 2.73 o -9 1 1 10.93 11.27 2.71 o -8 1 1 0.01 0.74 0.87 o -7 1 1 54.79 47.01 2.06 o -6 1 1 155.36 165.53 2.74 o -5 1 1 43.14 39.97 1.91 o -4 1 1 587.03 610.06 4.51 o -3 1 1 19.95 23.66 0.80 o -2 1 1 2710.79 2770.68 47.04 o -1 1 1 291.52 292.79 4.50 o 1 1 1 928.78 996.64 9.46 o 2 1 1 6732.36 6167.40 129.00 o 3 1 1 732.99 722.01 22.31 o 4 1 1 7.50 6.19 1.06 o 5 1 1 492.63 492.16 9.16 o 6 1 1 224.51 241.95 3.62 o 7 1 1 68.81 72.19 2.23 o 8 1 1 0.01 0.86 0.90 o 9 1 1 1.31 1.57 1.09 o 10 1 1 12.37 10.66 1.81 o -10 2 1 10.15 10.36 2.23 o -9 2 1 201.51 219.59 8.72 o -8 2 1 95.49 97.03 2.83 o -7 2 1 258.08 255.25 3.56 o -6 2 1 0.11 0.81 0.90 o -5 2 1 1512.73 1544.04 36.78 o -4 2 1 137.34 143.30 3.60 o -3 2 1 5801.05 6126.39 169.29 o -2 2 1 83.66 85.83 2.08 o -1 2 1 772.78 800.54 18.97 o 0 2 1 0.38 4.44 0.69 o 1 2 1 8224.22 7409.31 182.53 o 2 2 1 3740.65 3743.60 87.16 o 3 2 1 2.64 3.93 0.51 o 4 2 1 327.85 318.29 8.82 o 5 2 1 1149.28 1120.20 32.97 o 6 2 1 148.63 145.32 3.79 o 7 2 1 328.36 313.31 3.72 o 8 2 1 201.93 197.38 3.69 o 9 2 1 64.11 63.63 2.96 o -9 3 1 29.00 27.12 3.18 o -8 3 1 7.75 6.98 1.57 o -7 3 1 10.42 7.55 1.35 o -6 3 1 43.19 42.10 1.63 o -5 3 1 33.95 36.01 1.26 o -4 3 1 169.34 182.13 2.49 o -3 3 1 58.28 58.50 1.45 o -2 3 1 75.23 78.00 1.51 o -1 3 1 63.24 65.15 1.53 o 0 3 1 6.45 3.21 0.41 o 1 3 1 2266.80 2261.54 52.36 o 2 3 1 754.14 766.55 17.99 o 3 3 1 22.70 20.92 1.16 o 4 3 1 367.16 401.26 9.48 o 5 3 1 486.24 491.86 8.33 o 6 3 1 189.42 197.38 4.53 o 7 3 1 51.18 50.46 2.96 o 8 3 1 22.21 21.35 2.23 o 9 3 1 79.26 79.48 3.24 o -9 4 1 0.04 1.17 1.33 o -8 4 1 106.73 103.80 3.71 o -7 4 1 211.99 212.55 4.95 o -6 4 1 187.45 174.12 3.15 o -5 4 1 241.02 240.35 2.79 o -4 4 1 1.33 2.23 0.82 o -3 4 1 52.25 50.09 1.33 o -2 4 1 341.73 357.92 7.33 o -1 4 1 57.13 52.64 0.97 o 0 4 1 35.71 37.54 0.79 o 1 4 1 639.41 732.04 5.28 o 2 4 1 27.59 26.41 1.20 o 3 4 1 62.00 60.28 1.11 o 4 4 1 77.59 77.78 1.69 o 5 4 1 234.40 231.52 3.31 o 6 4 1 49.62 51.10 2.67 o 7 4 1 301.33 322.42 5.53 o 8 4 1 47.52 44.26 2.74 o 9 4 1 14.57 13.95 2.33 o -9 5 1 61.64 64.96 4.29 o -8 5 1 153.22 168.49 5.07 o -7 5 1 159.36 167.11 10.46 o -6 5 1 0.23 1.22 0.84 o -5 5 1 213.83 224.43 4.79 o -4 5 1 252.78 230.90 4.97 o -3 5 1 252.60 253.44 2.32 o -2 5 1 390.48 403.47 6.24 o -1 5 1 191.94 183.43 1.62 o 0 5 1 1.68 2.73 0.45 o 1 5 1 161.08 171.81 1.94 o 2 5 1 376.60 402.57 3.17 o 3 5 1 97.03 95.00 2.02 o 4 5 1 4.89 3.44 0.98 o 5 5 1 229.94 244.81 4.72 o 6 5 1 214.65 219.20 4.07 o 7 5 1 74.62 72.68 3.86 o 8 5 1 0.47 1.13 1.03 o 9 5 1 8.99 6.99 2.01 o -8 6 1 107.53 91.64 4.35 o -7 6 1 47.02 49.42 2.97 o -6 6 1 91.70 89.25 3.40 o -5 6 1 378.68 381.70 13.56 o -4 6 1 25.11 20.20 1.20 o -3 6 1 941.08 965.96 16.04 o -2 6 1 23.24 18.34 1.25 o -1 6 1 137.84 157.99 1.66 o 0 6 1 853.53 885.83 7.25 o 1 6 1 773.70 753.92 3.99 o 2 6 1 515.15 542.52 4.14 o 3 6 1 75.21 81.47 2.33 o 4 6 1 280.92 274.55 3.55 o 5 6 1 853.16 843.94 5.29 o 6 6 1 205.69 195.07 3.24 o 7 6 1 467.85 493.98 11.11 o 8 6 1 31.74 30.83 3.26 o -8 7 1 2.70 3.43 2.09 o -7 7 1 196.87 191.36 6.22 o -6 7 1 22.04 15.87 2.16 o -5 7 1 47.99 52.09 2.48 o -4 7 1 0.65 1.21 1.17 o -3 7 1 132.18 120.19 2.37 o -2 7 1 0.39 1.98 0.76 o -1 7 1 0.36 2.18 0.77 o 0 7 1 23.55 20.93 1.24 o 1 7 1 68.39 62.04 2.05 o 2 7 1 144.54 152.65 2.40 o 3 7 1 4.08 2.07 1.00 o 4 7 1 2.10 1.72 0.96 o 5 7 1 350.54 353.56 4.12 o 6 7 1 20.67 19.41 1.62 o 7 7 1 1.22 1.34 1.14 o 8 7 1 11.20 10.16 2.54 o -7 8 1 0.00 0.23 0.95 o -6 8 1 59.99 63.96 3.65 o -5 8 1 258.98 265.57 6.55 o -4 8 1 86.23 83.87 2.33 o -3 8 1 2186.00 2201.28 35.61 o -2 8 1 79.77 84.36 2.95 o -1 8 1 1.93 1.92 1.36 o 0 8 1 14.69 13.37 1.75 o 1 8 1 117.45 117.71 2.32 o 2 8 1 259.32 247.33 3.44 o 3 8 1 13.15 9.94 1.60 o 4 8 1 581.85 589.39 4.32 o 5 8 1 547.13 554.83 8.32 o 6 8 1 256.19 259.47 5.34 o 7 8 1 18.44 22.00 2.55 o -7 9 1 0.31 1.53 1.50 o -6 9 1 17.73 12.83 1.94 o -5 9 1 16.88 13.76 2.76 o -4 9 1 105.81 101.10 3.77 o -3 9 1 0.71 0.52 0.86 o -2 9 1 26.22 22.68 2.53 o -1 9 1 1.02 0.49 0.82 o 0 9 1 62.61 56.35 3.09 o 1 9 1 3.31 4.65 1.47 o 2 9 1 53.37 54.13 2.55 o 3 9 1 20.76 16.19 1.45 o 4 9 1 25.04 27.84 1.90 o 5 9 1 0.59 0.25 1.15 o 6 9 1 14.04 11.04 2.77 o -6 10 1 28.29 34.89 3.61 o -5 10 1 38.31 38.60 3.46 o -4 10 1 222.35 220.73 4.68 o -3 10 1 289.07 295.85 4.55 o -2 10 1 315.61 323.38 4.71 o -1 10 1 127.97 121.74 3.42 o 0 10 1 4.53 2.90 1.82 o 1 10 1 0.36 0.93 1.16 o 2 10 1 19.88 20.85 2.24 o 3 10 1 394.82 382.71 5.67 o 4 10 1 4.76 7.24 2.35 o 5 10 1 0.15 0.55 1.24 o 6 10 1 45.45 41.40 3.07 o -4 11 1 109.30 107.84 4.84 o -3 11 1 32.18 27.20 2.76 o -2 11 1 81.39 85.07 3.61 o -1 11 1 39.37 37.27 3.07 o 0 11 1 107.23 108.24 4.16 o 1 11 1 5.53 7.13 2.45 o 2 11 1 2.96 3.75 1.88 o 3 11 1 58.34 65.83 3.24 o 4 11 1 84.38 83.02 3.58 o -2 12 1 4.15 3.51 1.91 o -1 12 1 24.95 23.19 3.02 o 0 12 1 20.68 20.24 2.78 o 1 12 1 207.83 203.97 5.85 o 2 12 1 0.24 2.06 1.99 o -10 0 2 130.86 127.65 6.78 o -9 0 2 21.00 18.69 2.88 o -8 0 2 442.95 446.90 6.35 o -7 0 2 662.06 672.25 11.17 o -6 0 2 2448.58 2437.19 77.07 o -5 0 2 289.62 316.66 5.75 o -4 0 2 418.24 487.91 10.57 o -3 0 2 1967.52 1982.24 19.58 o -2 0 2 89.17 95.85 4.38 o -1 0 2 1141.13 1156.59 15.87 o 0 0 2 436.51 415.38 17.83 o 1 0 2 11222.29 9953.15 326.14 o 2 0 2 17585.15 15631.01 108.37 o 3 0 2 223.97 214.16 9.99 o 4 0 2 332.75 311.93 3.18 o 5 0 2 262.65 283.21 3.60 o 6 0 2 34.67 38.91 4.54 o 7 0 2 305.10 322.31 6.72 o 8 0 2 4.86 3.76 1.73 o 9 0 2 1095.39 1169.36 13.06 o -10 1 2 71.88 79.92 3.28 o -9 1 2 48.05 47.05 2.50 o -8 1 2 25.21 23.93 2.00 o -7 1 2 45.14 43.67 2.54 o -6 1 2 381.38 383.78 9.20 o -5 1 2 8.54 6.28 1.07 o -4 1 2 19.33 22.77 0.95 o -3 1 2 777.37 820.59 8.08 o -2 1 2 566.90 527.82 13.78 o -1 1 2 15.08 10.78 0.74 o 0 1 2 18.89 10.13 0.63 o 1 1 2 200.22 179.78 4.13 o 2 1 2 1.63 2.14 0.52 o 3 1 2 492.18 477.26 9.32 o 4 1 2 0.82 1.21 0.56 o 5 1 2 24.80 28.04 1.23 o 6 1 2 16.46 15.48 1.44 o 7 1 2 44.44 41.98 1.87 o 8 1 2 1.80 2.06 1.10 o 9 1 2 32.44 33.21 2.65 o -10 2 2 82.63 83.19 3.20 o -9 2 2 43.46 41.65 2.35 o -8 2 2 335.80 326.92 6.21 o -7 2 2 156.29 147.63 3.18 o -6 2 2 37.09 39.38 2.40 o -5 2 2 21.54 26.96 1.08 o -4 2 2 335.03 326.85 9.06 o -3 2 2 2634.28 2926.66 13.79 o -2 2 2 932.69 1012.39 23.82 o -1 2 2 45.90 29.04 0.72 o 0 2 2 2502.95 2377.88 53.89 o 1 2 2 6134.12 5761.81 110.32 o 2 2 2 14.04 20.22 0.82 o 3 2 2 415.45 435.58 7.49 o 4 2 2 1411.88 1457.50 19.56 o 5 2 2 298.57 292.74 2.33 o 6 2 2 48.48 49.95 1.98 o 7 2 2 173.55 168.97 2.82 o 8 2 2 101.37 102.33 2.74 o 9 2 2 242.89 256.52 6.02 o -9 3 2 13.64 8.68 2.52 o -8 3 2 0.08 0.60 0.99 o -7 3 2 155.29 162.80 4.80 o -6 3 2 34.99 38.01 2.78 o -5 3 2 14.73 16.51 1.38 o -4 3 2 2.40 2.59 0.49 o -3 3 2 29.57 29.50 0.88 o -2 3 2 5.66 5.13 0.56 o -1 3 2 102.71 111.56 1.51 o 0 3 2 188.86 194.92 4.57 o 1 3 2 3.16 3.06 0.60 o 2 3 2 358.96 385.95 7.59 o 3 3 2 3.43 2.24 0.40 o 4 3 2 288.34 307.54 4.20 o 5 3 2 28.77 27.35 1.60 o 6 3 2 54.64 51.77 2.33 o 7 3 2 22.85 25.11 2.26 o 8 3 2 252.91 258.77 5.54 o 9 3 2 30.64 28.72 2.99 o -9 4 2 52.07 50.93 3.03 o -8 4 2 516.95 566.81 8.32 o -7 4 2 489.15 485.48 10.39 o -6 4 2 290.71 285.93 6.51 o -5 4 2 118.18 115.54 2.91 o -4 4 2 167.54 176.27 2.21 o -3 4 2 40.75 54.43 2.26 o -2 4 2 3902.68 3996.34 117.21 o -1 4 2 3811.24 3781.85 58.05 o 0 4 2 0.50 0.33 0.36 o 1 4 2 150.06 151.66 2.21 o 2 4 2 1889.76 1895.24 38.19 o 3 4 2 716.59 737.77 9.01 o 4 4 2 495.27 485.81 9.59 o 5 4 2 258.75 250.75 3.93 o 6 4 2 16.52 17.11 1.98 o 7 4 2 0.57 1.69 0.85 o 8 4 2 23.91 25.07 2.92 o 9 4 2 148.13 158.90 5.32 o -9 5 2 9.05 8.11 2.23 o -8 5 2 102.15 104.11 4.39 o -7 5 2 107.63 103.53 3.82 o -6 5 2 192.27 189.65 4.26 o -5 5 2 24.06 23.44 1.86 o -4 5 2 180.22 165.92 2.46 o -3 5 2 300.31 293.74 9.82 o -2 5 2 141.45 149.79 1.83 o -1 5 2 77.74 79.94 1.64 o 0 5 2 188.68 209.02 3.58 o 1 5 2 12.97 11.31 0.87 o 2 5 2 73.23 83.83 1.35 o 3 5 2 5.78 6.49 1.43 o 4 5 2 23.01 24.38 1.77 o 5 5 2 9.26 10.17 1.35 o 6 5 2 3.89 2.63 1.58 o 7 5 2 64.70 61.58 2.90 o 8 5 2 19.55 17.96 2.63 o 9 5 2 0.38 0.85 1.60 o -8 6 2 3.48 3.55 1.61 o -7 6 2 94.35 83.30 3.66 o -6 6 2 374.84 370.45 12.20 o -5 6 2 114.49 120.36 6.01 o -4 6 2 87.55 83.76 2.14 o -3 6 2 47.17 46.30 1.51 o -2 6 2 1.33 1.13 0.49 o -1 6 2 61.15 58.98 1.36 o 0 6 2 50.35 54.27 1.15 o 1 6 2 18.43 24.76 1.35 o 2 6 2 765.11 786.70 7.65 o 3 6 2 262.16 278.57 3.06 o 4 6 2 1.60 2.26 1.43 o 5 6 2 235.50 217.76 4.24 o 6 6 2 64.19 55.77 2.08 o 7 6 2 242.34 245.53 5.25 o 8 6 2 63.40 65.57 4.53 o -8 7 2 106.26 109.64 4.69 o -7 7 2 17.54 16.70 3.32 o -6 7 2 10.72 10.11 1.92 o -5 7 2 22.62 20.64 2.41 o -4 7 2 512.17 511.31 5.11 o -3 7 2 201.52 190.74 2.56 o -2 7 2 182.45 177.95 2.47 o -1 7 2 88.89 87.16 1.99 o 0 7 2 229.36 237.78 2.91 o 1 7 2 248.41 269.91 3.69 o 2 7 2 184.56 185.88 2.68 o 3 7 2 223.56 223.33 3.06 o 4 7 2 280.77 270.26 8.00 o 5 7 2 32.43 29.74 2.04 o 6 7 2 51.90 53.03 2.27 o 7 7 2 3.08 1.29 1.45 o 8 7 2 74.23 72.37 6.12 o -7 8 2 1.47 0.45 1.35 o -6 8 2 231.73 264.87 5.47 o -5 8 2 102.52 96.19 3.10 o -4 8 2 13.87 13.64 1.56 o -3 8 2 76.84 72.35 2.36 o -2 8 2 33.70 31.54 2.58 o -1 8 2 149.60 141.74 3.12 o 0 8 2 11.91 6.43 1.90 o 1 8 2 0.10 0.62 0.80 o 2 8 2 287.96 269.71 3.11 o 3 8 2 32.74 31.09 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