#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/22/2012249.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_2012249_Fobs loop_ _publ_author_name 'Krishnakumar, R. V.' 'Subha Nandhini, M.' 'Natarajan, S.' 'Sivakumar, K.' 'Varghese, Babu' _publ_section_title ; Glycine sodium nitrate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1149 _journal_page_last 1150 _journal_volume 57 _journal_year 2001 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 119.096 _cell_angle_gamma 90.000 _cell_length_a 14.3293 _cell_length_b 5.2662 _cell_length_c 9.1129 _exptl_crystal_F_000 328.00 _reflns_d_resolution_high 0.8426 _[local]_cod_data_source_file fg1628Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Glycine sodium nitrate in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 155.29 _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, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' loop_ _refln_index_h _refln_index_k _refln_index_l 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8 4 0 216.57 222.55 5.68 o 10 4 0 315.50 311.64 4.18 o 1 5 0 20.29 20.44 0.57 o 3 5 0 37.76 37.95 2.19 o 5 5 0 73.51 83.03 1.45 o 7 5 0 143.12 144.72 7.67 o 0 6 0 67.72 68.64 1.97 o 2 6 0 216.63 211.24 3.30 o 4 6 0 157.92 159.40 5.74 o -15 1 1 46.94 48.32 1.10 o -13 1 1 28.50 31.39 0.68 o -11 1 1 212.24 201.54 4.00 o -9 1 1 242.29 204.86 2.29 o -7 1 1 683.00 648.51 6.17 o -5 1 1 117.53 111.79 2.35 o -3 1 1 2641.60 2896.35 32.07 o -1 1 1 708.33 726.76 109.82 o 1 1 1 4175.97 4266.99 40.52 o 3 1 1 738.73 782.81 27.23 o 5 1 1 2306.19 2536.96 97.80 o 7 1 1 393.66 378.66 6.84 o 9 1 1 170.97 182.69 2.36 o 11 1 1 677.38 648.58 16.61 o 13 1 1 23.56 25.97 0.73 o -14 2 1 14.04 13.81 0.63 o -12 2 1 6.24 5.63 0.48 o -10 2 1 77.75 75.63 1.45 o -8 2 1 4.76 5.79 0.35 o -6 2 1 280.69 274.24 8.27 o -4 2 1 1099.44 1125.35 39.28 o -2 2 1 1417.83 1472.30 10.31 o 0 2 1 935.54 908.76 36.66 o 2 2 1 310.24 353.48 3.33 o 4 2 1 199.73 231.47 5.19 o 6 2 1 318.96 361.47 10.05 o 8 2 1 22.93 25.37 0.58 o 10 2 1 9.50 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19.40 19.91 0.65 o 0 6 1 25.72 24.39 0.73 o 2 6 1 37.13 37.98 1.28 o -16 0 2 30.34 29.41 1.12 o -14 0 2 61.96 71.71 2.00 o -12 0 2 426.59 417.28 5.25 o -10 0 2 99.76 91.29 2.36 o -8 0 2 1448.27 1254.42 7.03 o -6 0 2 2983.85 3526.52 38.17 o -4 0 2 12794.19 13585.23 68.15 o -2 0 2 2550.08 2637.01 23.97 o 0 0 2 4271.66 4355.30 23.02 o 2 0 2 2683.19 2813.03 30.93 o 4 0 2 711.31 695.12 4.71 o 6 0 2 979.29 897.50 6.23 o 8 0 2 15.02 14.36 0.68 o 10 0 2 456.97 455.65 5.69 o 12 0 2 62.68 63.35 1.87 o -15 1 2 10.11 10.82 0.95 o -13 1 2 54.08 54.71 1.90 o -11 1 2 7.30 10.69 0.82 o -9 1 2 87.62 98.86 1.59 o -7 1 2 270.33 270.15 5.37 o -5 1 2 223.93 231.19 3.67 o -3 1 2 1189.22 1196.66 3.53 o -1 1 2 1007.99 862.70 61.17 o 1 1 2 54.24 48.21 0.65 o 3 1 2 296.69 316.71 3.52 o 5 1 2 40.52 31.78 1.08 o 7 1 2 223.48 224.24 4.22 o 9 1 2 15.72 16.78 0.85 o 11 1 2 78.83 77.00 1.69 o -14 2 2 93.16 89.62 1.84 o -12 2 2 561.74 557.59 11.32 o -10 2 2 356.65 321.07 3.06 o -8 2 2 1492.98 1478.22 12.98 o -6 2 2 4031.79 4274.42 35.30 o -4 2 2 2786.98 3141.13 27.58 o -2 2 2 6257.41 6840.16 42.28 o 0 2 2 4948.98 5363.20 44.17 o 2 2 2 1447.76 1393.56 21.37 o 4 2 2 3282.38 3655.13 76.81 o 6 2 2 574.48 511.20 12.97 o 8 2 2 225.07 253.84 13.52 o 10 2 2 237.51 228.21 3.73 o 12 2 2 3.15 4.92 0.54 o -13 3 2 66.01 64.67 1.32 o -11 3 2 270.87 268.60 6.23 o -9 3 2 44.98 40.11 0.79 o -7 3 2 4.62 3.56 0.75 o -5 3 2 385.88 458.82 13.01 o -3 3 2 531.07 613.41 4.34 o -1 3 2 248.60 245.01 15.37 o 1 3 2 71.94 68.66 1.31 o 3 3 2 95.89 83.79 1.25 o 5 3 2 36.27 38.77 2.81 o 7 3 2 0.03 -0.36 1.87 o 9 3 2 107.35 111.00 2.13 o 11 3 2 18.44 19.47 1.13 o -12 4 2 64.39 62.96 1.41 o -10 4 2 66.52 69.80 2.31 o -8 4 2 198.72 195.70 3.39 o -6 4 2 121.60 127.43 3.63 o -4 4 2 299.16 322.36 2.53 o -2 4 2 196.23 184.53 20.16 o 0 4 2 195.35 181.95 19.18 o 2 4 2 179.43 189.16 5.78 o 4 4 2 136.40 136.30 1.89 o 6 4 2 43.94 39.75 1.87 o 8 4 2 53.27 51.82 1.11 o -9 5 2 72.36 76.03 1.52 o -7 5 2 18.51 17.07 0.71 o -5 5 2 25.84 30.08 0.57 o -3 5 2 72.37 75.30 1.67 o -1 5 2 28.00 24.82 2.60 o 1 5 2 22.44 22.38 0.61 o 3 5 2 31.70 30.92 0.74 o 5 5 2 16.83 16.49 0.56 o -4 6 2 25.19 25.55 0.75 o -2 6 2 55.33 64.73 2.03 o 0 6 2 1.50 1.77 0.77 o -15 1 3 27.54 30.41 2.23 o -13 1 3 281.30 279.04 3.27 o -11 1 3 263.88 246.20 3.34 o -9 1 3 21.21 19.49 0.41 o -7 1 3 3056.21 3178.29 29.54 o -5 1 3 327.36 396.46 2.43 o -3 1 3 3543.44 3428.45 25.50 o -1 1 3 1598.43 1531.27 34.39 o 1 1 3 38.87 22.41 0.43 o 3 1 3 2671.65 2897.27 33.33 o 5 1 3 406.97 410.65 5.01 o 7 1 3 344.55 339.12 4.10 o 9 1 3 495.48 489.44 4.32 o 11 1 3 81.79 75.23 2.26 o -14 2 3 3.12 1.88 0.85 o -12 2 3 34.00 32.96 0.68 o -10 2 3 39.69 41.63 0.88 o -8 2 3 319.92 320.43 4.95 o -6 2 3 380.12 359.67 11.43 o -4 2 3 113.17 101.76 1.40 o -2 2 3 90.36 75.17 1.71 o 0 2 3 613.99 667.12 5.24 o 2 2 3 316.89 355.18 5.04 o 4 2 3 159.72 175.06 2.11 o 6 2 3 32.36 28.83 0.97 o 8 2 3 123.58 125.65 2.23 o 10 2 3 81.42 84.37 3.04 o -13 3 3 197.96 200.42 7.54 o -11 3 3 66.01 73.66 1.58 o -9 3 3 308.88 317.08 3.29 o -7 3 3 446.80 443.11 4.99 o -5 3 3 615.68 633.41 6.71 o -3 3 3 587.81 593.98 6.22 o -1 3 3 1481.39 1465.52 33.43 o 1 3 3 184.59 193.46 4.80 o 3 3 3 1238.99 1238.52 24.90 o 5 3 3 138.58 143.05 4.60 o 7 3 3 349.20 344.86 3.70 o 9 3 3 94.92 102.87 2.80 o -12 4 3 33.99 35.40 1.06 o -10 4 3 14.45 12.29 0.56 o -8 4 3 36.14 34.11 0.74 o -6 4 3 63.50 57.14 1.21 o -4 4 3 36.02 39.77 1.17 o -2 4 3 252.15 226.80 4.84 o 0 4 3 736.33 737.07 6.17 o 2 4 3 628.25 638.58 14.73 o 4 4 3 197.62 217.12 2.98 o 6 4 3 31.03 32.52 0.73 o 8 4 3 27.90 26.79 0.77 o -9 5 3 151.82 154.41 2.82 o -7 5 3 87.96 87.56 3.80 o -5 5 3 220.71 217.37 3.92 o -3 5 3 277.44 283.40 6.40 o -1 5 3 142.27 121.12 10.08 o 1 5 3 286.51 282.27 6.63 o 3 5 3 110.59 105.51 1.98 o 5 5 3 87.43 84.98 2.84 o -2 6 3 42.08 39.33 1.97 o -16 0 4 20.22 21.57 1.00 o -14 0 4 580.90 555.37 6.52 o -12 0 4 400.02 409.60 5.20 o -10 0 4 1276.57 1298.06 8.21 o -8 0 4 3894.34 4207.35 50.78 o -6 0 4 2815.17 3197.70 40.18 o 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46.12 1.38 o 1 5 5 10.09 8.92 0.58 o -16 0 6 258.21 255.36 5.04 o -14 0 6 152.29 142.78 3.53 o -12 0 6 382.84 384.13 5.22 o -10 0 6 566.45 514.33 5.38 o -8 0 6 493.14 456.98 4.86 o -6 0 6 767.17 793.12 6.12 o -4 0 6 831.42 796.35 5.86 o -2 0 6 186.32 191.37 3.00 o 0 0 6 1339.45 1357.54 8.77 o 2 0 6 389.37 397.85 4.93 o 4 0 6 520.31 516.58 6.05 o 6 0 6 95.11 100.55 2.78 o -15 1 6 29.17 24.01 0.72 o -13 1 6 39.35 43.28 2.52 o -11 1 6 87.96 90.14 1.82 o -9 1 6 56.63 60.29 1.27 o -7 1 6 48.94 52.22 1.11 o -5 1 6 41.05 42.25 0.89 o -3 1 6 60.31 54.62 3.46 o -1 1 6 86.70 91.67 1.36 o 1 1 6 2.64 3.72 0.64 o 3 1 6 173.56 172.79 2.47 o 5 1 6 2.35 0.37 0.62 o 7 1 6 34.82 38.64 0.87 o -16 2 6 201.50 213.79 3.42 o -14 2 6 264.21 272.96 4.17 o -12 2 6 349.39 362.06 3.72 o -10 2 6 976.95 956.52 9.18 o -8 2 6 868.62 833.06 5.05 o -6 2 6 1225.45 1172.94 5.76 o -4 2 6 1397.21 1293.16 5.89 o -2 2 6 773.52 710.78 3.65 o 0 2 6 734.92 707.97 9.61 o 2 2 6 474.37 478.29 3.37 o 4 2 6 249.75 265.32 3.35 o 6 2 6 99.14 107.68 2.10 o -13 3 6 60.93 60.86 1.53 o -11 3 6 32.31 31.39 1.74 o -9 3 6 55.14 54.85 1.12 o -7 3 6 101.37 94.38 1.96 o -5 3 6 207.07 190.18 4.29 o -3 3 6 69.14 64.52 1.11 o -1 3 6 11.41 11.18 0.49 o 1 3 6 79.56 73.32 2.46 o 3 3 6 53.99 54.41 0.95 o 5 3 6 65.21 66.45 1.85 o -12 4 6 83.21 89.04 1.87 o -10 4 6 216.19 212.79 4.46 o -8 4 6 107.79 114.68 2.74 o -6 4 6 300.88 306.74 3.61 o -4 4 6 154.63 155.92 3.29 o -2 4 6 146.45 155.04 2.61 o 0 4 6 152.17 158.51 2.85 o 2 4 6 46.71 46.51 0.97 o -7 5 6 63.79 63.44 1.50 o -5 5 6 109.19 103.13 1.72 o -3 5 6 79.03 75.99 1.68 o -15 1 7 159.14 161.29 4.76 o -13 1 7 24.49 24.03 0.71 o -11 1 7 108.17 119.21 2.17 o -9 1 7 256.98 277.40 10.93 o -7 1 7 67.48 70.84 1.35 o -5 1 7 716.57 708.20 4.46 o -3 1 7 278.48 287.40 5.02 o -1 1 7 98.84 99.83 1.59 o 1 1 7 502.91 502.13 3.45 o 3 1 7 46.18 48.81 1.02 o 5 1 7 101.91 103.05 2.61 o -14 2 7 42.01 40.97 0.91 o -12 2 7 52.38 51.22 1.07 o -10 2 7 32.01 31.39 0.71 o -8 2 7 1.26 2.67 1.08 o -6 2 7 5.69 5.57 0.89 o -4 2 7 0.60 1.04 0.46 o -2 2 7 78.39 81.46 1.29 o 0 2 7 20.05 19.72 1.16 o 2 2 7 56.45 54.18 0.94 o 4 2 7 0.68 -0.70 2.91 o -13 3 7 45.40 43.16 0.91 o -11 3 7 58.47 61.17 2.58 o -9 3 7 361.63 367.15 3.88 o -7 3 7 40.77 35.81 0.79 o -5 3 7 668.02 652.44 4.82 o -3 3 7 74.64 72.11 1.31 o -1 3 7 282.97 265.56 3.46 o 1 3 7 125.30 126.94 2.51 o 3 3 7 89.81 93.39 1.62 o -10 4 7 34.72 34.43 0.86 o -8 4 7 50.56 48.98 1.39 o -6 4 7 31.45 35.55 0.96 o -4 4 7 12.46 12.50 0.47 o -2 4 7 4.87 3.36 1.08 o 0 4 7 14.27 12.83 0.66 o -16 0 8 81.67 86.44 2.48 o -14 0 8 225.23 223.73 4.58 o -12 0 8 128.15 136.81 3.46 o -10 0 8 409.15 382.03 5.42 o -8 0 8 79.57 68.33 2.05 o -6 0 8 747.09 678.84 6.70 o -4 0 8 18.40 22.47 0.80 o -2 0 8 480.77 471.69 5.78 o 0 0 8 66.72 69.79 1.40 o 2 0 8 67.53 65.57 2.07 o -15 1 8 9.00 6.52 0.58 o -13 1 8 9.29 10.05 0.52 o -11 1 8 4.61 5.89 0.47 o -9 1 8 9.53 10.34 0.48 o -7 1 8 11.44 14.08 0.60 o -5 1 8 22.75 22.01 0.58 o -3 1 8 31.01 31.78 1.30 o -1 1 8 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