#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/22/2232235.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_2232235_Fobs loop_ _publ_author_name 'Sarkar, Anindita' 'Cukrowski, Ignacy' _publ_section_title ; N,N-Dimethylethane-1,2-diaminium bis(3-hydroxybenzoate) ; _journal_coeditor_code FJ2425 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2901 _journal_volume 67 _journal_year 2011 _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 114.777 _cell_angle_gamma 90.000 _cell_length_a 14.5439 _cell_length_b 17.5881 _cell_length_c 7.7104 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.7569 _[local]_cod_data_source_file fj2425Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 11m_ic5_0s in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 191.23 _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 _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status -1 1 -9 4.53 13.59 15.20 o 1 1 -9 31.34 27.60 17.45 o 3 1 -9 184.82 159.90 58.68 o 5 1 -9 62.62 74.85 24.74 o 7 1 -9 58.74 58.06 25.12 o 9 1 -9 46.18 36.05 24.08 o 11 1 -9 24.05 15.87 23.22 o 13 1 -9 4.37 44.31 40.04 o 0 2 -9 134.71 154.03 27.32 o 2 2 -9 373.17 414.19 31.67 o 4 2 -9 442.17 447.15 47.21 o 6 2 -9 146.99 112.45 35.45 o 8 2 -9 23.76 -5.69 18.67 o 10 2 -9 270.13 190.06 36.84 o 12 2 -9 29.97 7.48 22.61 o 1 3 -9 384.54 408.55 37.53 o 3 3 -9 259.45 285.80 27.21 o 5 3 -9 25.13 30.78 20.33 o 7 3 -9 129.01 124.27 31.28 o 9 3 -9 397.05 376.26 45.07 o 11 3 -9 181.19 207.77 52.26 o 13 3 -9 328.86 396.99 68.76 o 0 4 -9 0.19 2.09 14.67 o 2 4 -9 22.07 37.70 15.71 o 4 4 -9 51.73 53.04 16.05 o 6 4 -9 2.66 -1.39 18.14 o 8 4 -9 259.34 259.53 39.74 o 10 4 -9 373.87 359.39 45.24 o 12 4 -9 170.04 174.95 37.90 o 1 5 -9 76.92 89.71 28.50 o 3 5 -9 292.12 330.06 29.48 o 5 5 -9 59.67 39.16 19.10 o 7 5 -9 288.91 313.62 32.26 o 9 5 -9 10.52 0.61 21.18 o 11 5 -9 60.89 67.75 30.06 o 13 5 -9 430.07 450.48 73.04 o 2 6 -9 137.64 144.94 25.95 o 4 6 -9 389.92 419.69 32.25 o 6 6 -9 114.60 96.43 24.74 o 8 6 -9 8.95 -1.87 15.94 o 10 6 -9 74.28 68.89 29.55 o 12 6 -9 514.97 587.09 80.38 o 1 7 -9 79.20 123.90 31.76 o 3 7 -9 161.98 189.76 24.80 o 5 7 -9 128.18 112.35 21.44 o 7 7 -9 39.77 46.01 20.33 o 9 7 -9 275.12 280.62 33.12 o 11 7 -9 48.08 26.59 37.59 o 13 7 -9 43.53 -9.78 31.17 o 2 8 -9 59.39 59.88 25.91 o 4 8 -9 15.13 16.40 14.39 o 6 8 -9 103.68 122.72 21.60 o 8 8 -9 113.35 78.12 23.22 o 10 8 -9 103.78 91.05 24.31 o 12 8 -9 36.82 102.69 47.06 o 3 9 -9 254.65 279.86 32.60 o 5 9 -9 151.68 184.19 24.47 o 7 9 -9 145.55 189.32 29.63 o 9 9 -9 58.37 41.60 21.64 o 11 9 -9 10.47 24.68 22.77 o 4 10 -9 419.56 474.15 39.55 o 6 10 -9 198.38 182.12 30.40 o 8 10 -9 23.89 26.39 21.28 o 10 10 -9 95.39 67.85 42.17 o -4 0 -8 167.69 146.93 33.03 o -2 0 -8 147.62 153.55 30.97 o 0 0 -8 181.66 196.39 31.59 o 2 0 -8 68.44 69.81 21.58 o 4 0 -8 306.17 323.10 34.04 o 6 0 -8 1151.03 1123.74 88.02 o 8 0 -8 60.60 34.23 30.87 o 10 0 -8 121.32 121.02 41.87 o 12 0 -8 1460.84 1420.50 106.05 o 14 0 -8 1094.19 1071.48 97.19 o -3 1 -8 40.41 60.71 18.12 o -1 1 -8 31.06 30.43 13.95 o 1 1 -8 119.10 115.46 16.24 o 3 1 -8 128.34 123.41 17.74 o 5 1 -8 178.41 184.86 23.42 o 7 1 -8 262.70 240.67 34.25 o 9 1 -8 86.30 86.55 26.20 o 11 1 -8 27.65 31.10 22.76 o 13 1 -8 69.95 66.32 28.96 o 15 1 -8 0.56 10.59 20.45 o -4 2 -8 181.93 218.29 26.71 o -2 2 -8 33.73 33.65 14.83 o 0 2 -8 189.26 194.87 20.03 o 2 2 -8 602.95 644.34 29.40 o 4 2 -8 371.25 383.62 34.67 o 6 2 -8 139.66 140.38 21.76 o 8 2 -8 171.79 150.34 30.41 o 10 2 -8 44.91 31.22 22.33 o 12 2 -8 469.12 480.70 48.27 o 14 2 -8 68.86 86.84 29.25 o -3 3 -8 112.88 155.07 22.98 o -1 3 -8 84.06 84.12 17.73 o 1 3 -8 241.48 233.91 20.72 o 3 3 -8 53.76 65.78 18.10 o 5 3 -8 14.10 11.49 13.46 o 7 3 -8 65.23 80.53 18.94 o 9 3 -8 495.67 525.92 68.15 o 11 3 -8 92.16 65.88 26.79 o 13 3 -8 340.66 310.69 42.55 o 15 3 -8 107.97 109.72 31.55 o -4 4 -8 2.59 0.74 13.10 o -2 4 -8 82.55 99.50 19.24 o 0 4 -8 85.59 98.96 19.15 o 2 4 -8 239.99 287.41 25.45 o 4 4 -8 699.22 727.31 40.89 o 6 4 -8 774.64 787.15 41.90 o 8 4 -8 44.72 49.60 17.24 o 10 4 -8 26.63 18.48 15.41 o 12 4 -8 171.01 154.45 33.32 o 14 4 -8 131.75 120.84 32.74 o -3 5 -8 124.05 118.29 21.84 o -1 5 -8 150.85 170.78 22.88 o 1 5 -8 27.33 27.99 12.61 o 3 5 -8 86.65 118.28 18.90 o 5 5 -8 346.85 359.79 31.11 o 7 5 -8 51.58 41.88 17.02 o 9 5 -8 0.04 -7.46 14.01 o 11 5 -8 68.04 63.16 27.21 o 13 5 -8 422.72 431.44 48.28 o 15 5 -8 37.75 33.48 27.66 o -2 6 -8 5.19 15.70 16.14 o 0 6 -8 70.36 106.26 18.26 o 2 6 -8 570.07 563.68 32.95 o 4 6 -8 689.29 710.18 35.30 o 6 6 -8 121.14 110.84 21.71 o 8 6 -8 222.01 235.77 27.10 o 10 6 -8 482.92 500.65 36.68 o 12 6 -8 508.82 607.99 40.94 o 14 6 -8 4.60 15.81 16.70 o -3 7 -8 52.37 58.64 21.50 o -1 7 -8 6.56 25.73 13.49 o 1 7 -8 311.54 358.20 28.66 o 3 7 -8 71.62 84.28 17.98 o 5 7 -8 35.02 61.17 16.04 o 7 7 -8 232.87 235.66 34.78 o 9 7 -8 60.83 58.71 19.49 o 11 7 -8 639.54 700.95 42.72 o 13 7 -8 36.97 59.01 17.08 o 15 7 -8 23.39 4.83 18.95 o -2 8 -8 100.63 117.43 25.81 o 0 8 -8 33.22 42.99 14.48 o 2 8 -8 182.22 174.61 22.12 o 4 8 -8 144.40 135.45 20.03 o 6 8 -8 35.13 28.40 13.56 o 8 8 -8 60.89 54.55 19.82 o 10 8 -8 110.43 108.99 23.24 o 12 8 -8 123.08 142.55 21.94 o 14 8 -8 231.02 271.18 31.08 o -1 9 -8 221.97 246.55 27.20 o 1 9 -8 153.92 161.18 21.90 o 3 9 -8 210.80 205.44 23.47 o 5 9 -8 83.74 86.21 17.59 o 7 9 -8 48.65 51.99 14.71 o 9 9 -8 5.27 4.59 15.81 o 11 9 -8 122.37 148.38 22.13 o 13 9 -8 337.35 368.35 30.44 o 0 10 -8 222.45 317.78 28.77 o 2 10 -8 75.19 105.25 22.14 o 4 10 -8 506.69 513.04 32.62 o 6 10 -8 17.73 0.11 12.22 o 8 10 -8 49.76 14.44 18.08 o 10 10 -8 123.19 122.21 20.75 o 12 10 -8 30.43 25.25 15.53 o 14 10 -8 37.73 32.12 19.00 o 1 11 -8 26.58 34.84 23.34 o 3 11 -8 15.61 13.99 13.65 o 5 11 -8 77.70 54.39 22.12 o 7 11 -8 9.86 13.33 17.15 o 9 11 -8 156.03 153.52 23.18 o 11 11 -8 331.00 356.62 40.49 o 13 11 -8 2.36 5.99 19.87 o 2 12 -8 905.00 914.90 50.85 o 4 12 -8 311.89 300.14 32.94 o 6 12 -8 478.08 472.96 38.66 o 8 12 -8 1.46 11.94 15.76 o 10 12 -8 187.69 212.25 31.14 o 12 12 -8 301.70 347.30 36.37 o 3 13 -8 100.15 87.15 30.56 o 5 13 -8 71.30 71.44 22.29 o 7 13 -8 5.07 5.83 16.27 o 9 13 -8 122.54 121.09 26.75 o 4 14 -8 340.31 386.44 38.84 o 6 14 -8 12.42 30.26 20.34 o 8 14 -8 45.49 32.40 20.49 o -7 1 -7 163.60 181.40 25.59 o -5 1 -7 258.14 306.87 28.22 o -3 1 -7 372.97 358.20 27.45 o -1 1 -7 16.07 21.71 11.18 o 1 1 -7 1495.64 1568.46 50.70 o 3 1 -7 551.49 555.94 26.93 o 5 1 -7 373.60 378.24 22.07 o 7 1 -7 807.77 866.70 30.00 o 9 1 -7 1004.39 1035.25 45.41 o 11 1 -7 411.18 436.54 42.73 o 13 1 -7 58.43 34.82 21.93 o 15 1 -7 103.50 78.04 26.97 o 17 1 -7 75.94 102.99 40.65 o -6 2 -7 390.21 473.42 34.59 o -4 2 -7 35.84 32.29 13.18 o -2 2 -7 68.97 68.62 15.49 o 0 2 -7 241.20 246.10 24.25 o 2 2 -7 357.06 357.37 23.30 o 4 2 -7 57.10 45.55 12.32 o 6 2 -7 237.13 236.04 23.05 o 8 2 -7 136.50 137.48 19.49 o 10 2 -7 126.61 125.36 18.85 o 12 2 -7 2809.87 2576.83 92.38 o 14 2 -7 94.22 90.88 27.50 o 16 2 -7 468.75 444.02 47.16 o -5 3 -7 189.68 171.82 23.42 o -3 3 -7 42.14 38.79 13.84 o -1 3 -7 366.95 395.09 26.99 o 1 3 -7 554.90 552.16 28.30 o 3 3 -7 87.85 64.05 13.09 o 5 3 -7 115.94 90.37 17.55 o 7 3 -7 34.48 45.50 15.20 o 9 3 -7 181.56 187.93 22.83 o 11 3 -7 524.87 531.55 33.75 o 13 3 -7 86.86 63.61 24.42 o 15 3 -7 100.52 104.49 28.83 o 17 3 -7 190.86 220.04 53.48 o -6 4 -7 100.78 134.18 22.57 o -4 4 -7 703.73 678.30 37.05 o -2 4 -7 13.70 19.84 11.97 o 0 4 -7 260.74 304.25 32.74 o 2 4 -7 294.11 296.85 19.52 o 4 4 -7 306.13 290.48 25.87 o 6 4 -7 21.77 5.65 11.65 o 8 4 -7 198.76 204.70 23.29 o 10 4 -7 144.96 150.84 21.72 o 12 4 -7 433.97 405.46 31.50 o 14 4 -7 346.55 375.12 26.70 o 16 4 -7 28.26 43.30 26.89 o -5 5 -7 17.40 19.98 13.56 o -3 5 -7 300.54 339.94 27.62 o -1 5 -7 709.25 701.10 38.52 o 1 5 -7 247.55 223.52 20.08 o 3 5 -7 616.20 578.41 34.57 o 5 5 -7 402.43 368.00 28.94 o 7 5 -7 189.53 177.99 22.12 o 9 5 -7 106.08 124.63 20.22 o 11 5 -7 59.67 64.19 18.39 o 13 5 -7 455.78 477.96 29.35 o 15 5 -7 43.48 51.85 15.17 o 17 5 -7 1.37 26.59 28.12 o -6 6 -7 118.71 128.54 22.58 o -4 6 -7 101.81 132.47 20.56 o -2 6 -7 146.96 145.39 20.06 o 0 6 -7 133.70 181.36 19.54 o 2 6 -7 1040.71 1104.51 40.55 o 4 6 -7 299.80 263.12 25.80 o 6 6 -7 394.68 402.64 30.37 o 8 6 -7 371.98 384.02 30.09 o 10 6 -7 66.77 32.74 16.94 o 12 6 -7 350.50 341.93 26.07 o 14 6 -7 141.67 100.71 29.51 o 16 6 -7 97.87 123.87 31.13 o -5 7 -7 3.02 17.58 14.73 o -3 7 -7 45.02 38.11 14.72 o -1 7 -7 24.06 31.92 15.03 o 1 7 -7 308.37 335.59 25.46 o 3 7 -7 144.68 145.43 18.36 o 5 7 -7 174.56 148.81 30.82 o 7 7 -7 118.29 108.38 20.52 o 9 7 -7 512.14 470.10 33.33 o 11 7 -7 221.18 202.96 25.86 o 13 7 -7 42.39 46.42 14.68 o 15 7 -7 129.26 145.79 21.26 o -4 8 -7 3.94 11.38 11.83 o -2 8 -7 222.95 252.69 24.51 o 0 8 -7 190.36 198.96 25.63 o 2 8 -7 1061.26 1030.70 39.87 o 4 8 -7 552.97 513.80 28.87 o 6 8 -7 370.02 311.05 28.10 o 8 8 -7 339.25 380.41 31.19 o 10 8 -7 10.28 18.68 16.11 o 12 8 -7 1098.25 1088.55 43.16 o 14 8 -7 143.91 176.04 22.45 o 16 8 -7 64.73 90.10 26.59 o -5 9 -7 26.91 12.37 13.74 o -3 9 -7 276.82 336.58 34.00 o -1 9 -7 178.66 226.38 27.40 o 1 9 -7 145.42 171.48 20.25 o 3 9 -7 1328.89 1231.80 51.88 o 5 9 -7 221.17 213.97 20.68 o 7 9 -7 58.84 60.41 18.58 o 9 9 -7 521.77 502.48 35.33 o 11 9 -7 55.27 64.94 16.45 o 13 9 -7 273.14 301.09 26.63 o 15 9 -7 187.14 226.15 24.92 o -4 10 -7 33.84 42.42 18.57 o -2 10 -7 284.37 341.76 30.15 o 0 10 -7 142.34 178.92 20.86 o 2 10 -7 323.94 362.47 26.57 o 4 10 -7 17.83 30.46 12.40 o 6 10 -7 14.96 16.53 11.86 o 8 10 -7 530.27 512.75 35.80 o 10 10 -7 268.67 286.71 25.63 o 12 10 -7 76.18 96.79 18.65 o 14 10 -7 10.77 20.81 14.11 o -3 11 -7 36.56 48.01 19.70 o -1 11 -7 323.81 385.87 34.10 o 1 11 -7 108.01 111.80 18.11 o 3 11 -7 69.84 55.78 15.09 o 5 11 -7 214.97 225.10 21.45 o 7 11 -7 144.99 154.45 20.67 o 9 11 -7 16.10 -0.38 12.27 o 11 11 -7 87.62 104.09 19.30 o 13 11 -7 21.42 36.16 15.64 o 15 11 -7 67.21 51.72 24.50 o -2 12 -7 33.71 66.05 16.59 o 0 12 -7 56.61 83.69 17.12 o 2 12 -7 380.68 352.70 26.71 o 4 12 -7 48.43 30.60 16.81 o 6 12 -7 35.88 19.36 14.01 o 8 12 -7 52.55 65.12 17.15 o 10 12 -7 23.56 22.57 14.09 o 12 12 -7 28.39 43.26 18.08 o 14 12 -7 11.52 26.60 17.79 o -1 13 -7 48.67 75.24 21.46 o 1 13 -7 280.07 237.79 28.24 o 3 13 -7 249.67 242.79 29.61 o 5 13 -7 84.97 71.18 20.88 o 7 13 -7 82.60 48.47 19.34 o 9 13 -7 170.45 151.78 26.58 o 11 13 -7 159.37 161.20 27.11 o 13 13 -7 14.08 8.42 16.84 o 0 14 -7 61.20 100.83 29.89 o 2 14 -7 63.11 21.59 27.69 o 4 14 -7 157.87 48.72 64.30 o 6 14 -7 27.76 7.59 15.63 o 8 14 -7 315.73 331.93 34.24 o 10 14 -7 7.32 23.45 18.00 o 12 14 -7 105.48 167.57 27.81 o 1 15 -7 312.80 336.71 62.50 o 3 15 -7 59.39 82.79 28.53 o 5 15 -7 100.92 116.83 30.70 o 7 15 -7 232.40 274.79 62.50 o 9 15 -7 104.10 61.70 31.27 o 11 15 -7 155.27 120.36 26.06 o 2 16 -7 340.57 338.56 46.00 o 4 16 -7 63.55 93.84 30.17 o 6 16 -7 32.47 61.10 28.02 o 8 16 -7 78.67 107.19 31.58 o -8 0 -6 822.54 895.45 63.16 o -6 0 -6 313.32 340.31 40.17 o -4 0 -6 216.65 212.69 31.01 o -2 0 -6 147.32 139.05 26.59 o 0 0 -6 577.12 588.31 52.26 o 2 0 -6 1740.27 1646.68 130.80 o 4 0 -6 437.75 442.67 31.06 o 6 0 -6 1183.81 1234.10 81.45 o 8 0 -6 1024.12 1029.92 72.89 o 10 0 -6 1294.32 1312.00 133.86 o 12 0 -6 1713.42 1876.15 166.56 o 14 0 -6 192.80 191.93 44.62 o 16 0 -6 1.95 16.20 24.75 o -9 1 -6 58.27 46.76 16.57 o -7 1 -6 579.93 585.64 35.59 o -5 1 -6 147.94 157.59 20.32 o -3 1 -6 215.64 181.31 19.36 o -1 1 -6 2503.20 2450.26 54.38 o 1 1 -6 195.43 207.09 23.84 o 3 1 -6 855.37 881.41 27.17 o 5 1 -6 445.96 441.99 21.43 o 7 1 -6 113.74 124.32 13.25 o 9 1 -6 268.10 267.70 17.29 o 11 1 -6 3020.28 3081.12 132.51 o 13 1 -6 488.95 503.41 31.86 o 15 1 -6 39.79 87.52 36.52 o 17 1 -6 105.28 105.09 43.09 o -8 2 -6 292.13 334.72 30.02 o -6 2 -6 66.39 81.27 17.19 o -4 2 -6 25.12 36.42 12.77 o -2 2 -6 232.42 208.86 19.72 o 0 2 -6 74.70 81.03 15.40 o 2 2 -6 106.82 97.28 13.61 o 4 2 -6 245.16 240.73 17.40 o 6 2 -6 680.04 724.87 24.63 o 8 2 -6 549.69 555.88 31.36 o 10 2 -6 282.55 268.05 23.46 o 12 2 -6 503.81 523.32 31.70 o 14 2 -6 0.72 -0.80 9.00 o 16 2 -6 41.00 27.36 18.47 o -9 3 -6 32.88 47.52 20.47 o -7 3 -6 64.74 42.79 15.93 o -5 3 -6 546.25 564.55 32.95 o -3 3 -6 404.82 391.91 26.23 o -1 3 -6 85.39 85.15 16.20 o 1 3 -6 139.97 140.31 17.45 o 3 3 -6 235.30 229.10 17.38 o 5 3 -6 186.98 169.81 14.54 o 7 3 -6 449.88 464.76 20.97 o 9 3 -6 1022.25 970.24 39.55 o 11 3 -6 934.34 944.54 40.22 o 13 3 -6 504.46 497.95 27.14 o 15 3 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