#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016634.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_2016634_Fobs loop_ _publ_author_name 'Janczak, Jan' 'Perp\'etuo, Genivaldo Julio' _publ_section_title ; Hydrogen-bonded networks in crystals of 1-(diaminomethylene)thiouron-1-ium perchlorate, hydrogen sulfate, dihydrogen phosphate and dihydrogen arsenate ; _journal_coeditor_code GA3088 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o330 _journal_page_last o334 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 60.880 _cell_angle_beta 65.990 _cell_angle_gamma 87.540 _cell_length_a 7.8370 _cell_length_b 8.1030 _cell_length_c 8.1040 _exptl_crystal_F_000 224.00 _reflns_d_resolution_high 0.7596 _[local]_cod_data_source_file ga3088Ibsup3.hkl _[local]_cod_data_source_block Ib #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2I4TSO4 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 109.70 _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' 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 0 618.63 592.09 1.06 o 3 0 0 167.40 181.02 0.80 o 4 0 0 556.86 537.52 1.42 o 5 0 0 231.35 226.43 3.28 o 6 0 0 0.80 2.29 0.27 o 7 0 0 26.93 27.89 1.00 o 8 0 0 1.37 2.76 0.81 o 9 0 0 101.92 112.26 2.32 o -9 1 0 0.25 0.26 0.36 o -8 1 0 17.14 19.41 1.07 o -7 1 0 211.74 205.83 1.52 o -6 1 0 30.83 33.24 0.69 o -5 1 0 53.05 58.97 0.90 o -4 1 0 384.27 389.29 1.01 o -3 1 0 1003.00 989.52 1.75 o -2 1 0 2006.92 1899.37 6.21 o -1 1 0 718.77 707.40 0.87 o 1 1 0 244.49 264.52 0.53 o 2 1 0 3841.47 3732.48 8.97 o 3 1 0 1427.02 1423.62 1.67 o 4 1 0 458.30 456.25 1.17 o 5 1 0 220.00 207.82 0.92 o 6 1 0 143.13 138.03 2.44 o 7 1 0 7.03 6.37 0.65 o 8 1 0 0.11 0.28 0.34 o -9 2 0 76.68 71.15 1.72 o -8 2 0 0.00 0.04 0.17 o -7 2 0 5.10 5.79 0.42 o -6 2 0 288.71 286.39 7.21 o -5 2 0 886.59 870.15 2.26 o -4 2 0 90.29 82.11 1.44 o -3 2 0 0.02 0.09 0.13 o -2 2 0 725.11 678.58 0.79 o -1 2 0 168.54 186.41 0.46 o 0 2 0 1559.42 1559.63 1.86 o 1 2 0 340.98 331.09 0.62 o 2 2 0 361.21 357.78 1.11 o 3 2 0 200.54 183.69 1.21 o 4 2 0 576.86 572.91 1.72 o 5 2 0 34.57 35.94 0.49 o 6 2 0 21.99 18.46 0.59 o 7 2 0 119.73 122.85 2.09 o 8 2 0 56.18 63.96 1.84 o -9 3 0 0.88 0.73 0.39 o -8 3 0 154.31 157.75 1.54 o -7 3 0 327.78 326.11 1.89 o -6 3 0 498.80 516.50 2.09 o -5 3 0 141.03 133.83 3.47 o -4 3 0 1325.61 1248.06 1.56 o -3 3 0 1089.42 1056.55 1.90 o -2 3 0 232.89 228.43 0.55 o -1 3 0 965.80 990.54 1.11 o 0 3 0 264.90 252.05 0.62 o 1 3 0 140.30 149.55 0.46 o 2 3 0 38.47 41.88 0.40 o 3 3 0 84.24 82.89 0.59 o 4 3 0 8.67 8.72 0.33 o 5 3 0 489.47 492.44 1.92 o 6 3 0 15.22 17.01 0.66 o 7 3 0 0.11 0.19 0.32 o 8 3 0 3.91 3.66 0.97 o -9 4 0 9.75 12.93 1.12 o -8 4 0 114.41 128.09 2.24 o -7 4 0 11.00 11.47 0.59 o -6 4 0 254.05 252.34 3.70 o -5 4 0 332.98 349.83 1.53 o -4 4 0 170.70 171.78 1.13 o -3 4 0 61.61 66.41 0.53 o -2 4 0 1840.46 1943.65 1.98 o -1 4 0 328.64 344.71 0.90 o 0 4 0 49.93 49.62 0.45 o 1 4 0 535.62 537.47 0.89 o 2 4 0 24.14 30.53 0.50 o 3 4 0 3.26 2.24 0.25 o 4 4 0 34.93 38.32 0.56 o 5 4 0 54.33 49.89 0.88 o 6 4 0 18.61 16.26 0.68 o 7 4 0 89.70 90.56 1.88 o -8 5 0 0.50 0.55 0.62 o -7 5 0 5.84 5.42 1.03 o -6 5 0 310.86 318.90 2.66 o -5 5 0 2.04 2.38 0.41 o -4 5 0 101.79 106.16 1.08 o -3 5 0 123.13 122.33 1.00 o -2 5 0 6.47 7.46 0.23 o -1 5 0 79.03 74.53 0.52 o 0 5 0 282.06 286.26 1.03 o 1 5 0 0.14 0.12 0.18 o 2 5 0 6.66 6.22 0.43 o 3 5 0 266.25 250.89 0.72 o 4 5 0 162.74 149.39 1.17 o 5 5 0 135.41 147.98 2.32 o 6 5 0 0.17 0.52 0.49 o -8 6 0 71.51 72.04 1.89 o -7 6 0 234.20 238.88 2.04 o -6 6 0 13.99 11.97 0.67 o -5 6 0 1.80 0.77 0.33 o -4 6 0 165.78 157.69 1.30 o -3 6 0 3.08 2.38 0.33 o -2 6 0 39.42 46.00 0.72 o -1 6 0 52.37 50.20 0.60 o 0 6 0 34.69 35.39 0.60 o 1 6 0 115.64 106.04 1.09 o 2 6 0 189.12 172.35 1.02 o 3 6 0 25.97 23.93 0.92 o 4 6 0 0.04 0.41 0.42 o 5 6 0 92.28 101.14 2.12 o -7 7 0 19.10 17.05 0.88 o -6 7 0 168.72 172.08 6.12 o -5 7 0 4.47 5.92 0.55 o -4 7 0 66.63 58.19 0.95 o -3 7 0 8.74 7.12 0.41 o -2 7 0 158.35 165.80 1.49 o -1 7 0 8.95 8.87 0.51 o 0 7 0 169.88 177.76 1.46 o 1 7 0 150.73 146.86 3.08 o 2 7 0 0.96 0.60 0.27 o 3 7 0 58.49 59.24 1.68 o 4 7 0 34.05 34.37 1.58 o -6 8 0 2.24 1.24 0.81 o -5 8 0 48.77 51.64 1.15 o -4 8 0 120.13 119.23 1.34 o -3 8 0 0.34 0.12 0.18 o -2 8 0 16.18 18.33 0.74 o -1 8 0 257.25 260.73 1.92 o 0 8 0 15.58 14.74 0.92 o 1 8 0 0.33 0.35 0.36 o 2 8 0 46.38 45.15 1.53 o 3 8 0 24.00 27.11 1.38 o -4 9 0 9.78 9.61 1.20 o -3 9 0 56.58 59.89 3.04 o -2 9 0 96.97 100.00 2.39 o -1 9 0 2.41 2.58 0.66 o 0 9 0 7.08 4.90 0.61 o -1 -8 1 1.44 1.18 0.69 o 0 -8 1 0.02 0.11 0.39 o 1 -8 1 15.35 14.44 0.65 o 2 -8 1 40.78 40.21 0.95 o 3 -8 1 20.26 19.61 0.83 o 4 -8 1 0.09 0.40 0.36 o 5 -8 1 30.50 29.60 0.96 o -3 -7 1 41.19 40.97 1.65 o -2 -7 1 1.34 0.83 0.50 o -1 -7 1 86.11 88.91 1.92 o 0 -7 1 49.46 49.79 1.03 o 1 -7 1 2.27 2.17 0.42 o 2 -7 1 3.42 2.24 0.41 o 3 -7 1 34.67 32.47 0.79 o 4 -7 1 18.14 16.76 0.57 o 5 -7 1 13.78 11.26 0.74 o 6 -7 1 15.88 17.87 0.88 o 7 -7 1 5.99 4.67 0.80 o -4 -6 1 4.61 4.44 0.92 o -3 -6 1 148.83 155.31 2.30 o -2 -6 1 6.69 6.82 0.75 o -1 -6 1 18.27 17.11 0.51 o 0 -6 1 45.80 39.75 1.92 o 1 -6 1 769.87 818.14 6.14 o 2 -6 1 57.51 54.43 0.56 o 3 -6 1 1.29 1.12 0.27 o 4 -6 1 0.83 1.90 0.31 o 5 -6 1 37.04 38.86 1.85 o 6 -6 1 19.04 18.25 0.74 o 7 -6 1 0.06 0.37 0.35 o 8 -6 1 10.62 8.31 1.10 o -5 -5 1 0.18 0.14 0.35 o -4 -5 1 7.13 6.31 0.81 o -3 -5 1 94.20 95.15 1.82 o -2 -5 1 28.36 28.19 0.62 o -1 -5 1 471.16 494.57 8.71 o 0 -5 1 1.22 0.26 0.14 o 1 -5 1 158.24 163.97 0.80 o 2 -5 1 137.79 145.40 0.79 o 3 -5 1 393.31 393.45 1.61 o 4 -5 1 82.58 74.27 1.98 o 5 -5 1 7.62 9.06 0.86 o 6 -5 1 48.44 52.32 0.94 o 7 -5 1 90.68 95.10 1.87 o 8 -5 1 24.61 21.74 1.31 o -6 -4 1 4.95 3.77 0.52 o -5 -4 1 9.55 7.45 0.56 o -4 -4 1 92.36 94.37 2.37 o -3 -4 1 33.30 31.75 1.07 o -2 -4 1 132.95 131.71 0.87 o -1 -4 1 60.10 52.46 0.53 o 0 -4 1 25.50 22.35 0.43 o 1 -4 1 552.73 536.00 0.85 o 2 -4 1 90.23 87.07 0.49 o 3 -4 1 28.72 33.87 0.37 o 4 -4 1 158.04 159.04 2.44 o 5 -4 1 973.06 951.37 2.75 o 6 -4 1 94.38 95.27 1.60 o 7 -4 1 41.17 40.03 1.18 o 8 -4 1 183.44 191.36 2.44 o 9 -4 1 21.65 22.65 1.42 o -7 -3 1 17.49 18.63 1.16 o -6 -3 1 189.96 208.19 1.74 o -5 -3 1 100.25 100.32 3.06 o -4 -3 1 31.69 31.46 1.96 o -3 -3 1 342.76 335.35 2.50 o -2 -3 1 44.46 50.01 0.41 o -1 -3 1 77.77 79.95 0.58 o 0 -3 1 61.50 64.34 0.57 o 1 -3 1 287.44 278.44 1.29 o 2 -3 1 246.61 251.58 0.98 o 3 -3 1 164.83 160.70 0.49 o 4 -3 1 122.10 127.93 0.61 o 5 -3 1 0.73 0.60 0.15 o 6 -3 1 466.11 459.22 1.86 o 7 -3 1 206.10 206.51 2.65 o 8 -3 1 9.49 11.10 0.60 o 9 -3 1 1.02 1.74 0.45 o -7 -2 1 88.12 86.67 1.90 o -6 -2 1 7.31 5.94 0.45 o -5 -2 1 137.28 132.04 1.24 o -4 -2 1 117.16 108.99 1.76 o -3 -2 1 2.82 5.51 0.83 o -2 -2 1 75.30 69.13 0.41 o -1 -2 1 765.04 737.90 1.02 o 0 -2 1 280.25 293.01 0.53 o 1 -2 1 225.41 221.24 0.47 o 2 -2 1 2725.98 2794.68 4.91 o 3 -2 1 284.25 267.47 2.61 o 4 -2 1 106.60 110.08 0.51 o 5 -2 1 359.56 354.42 1.43 o 6 -2 1 131.82 119.77 0.79 o 7 -2 1 4.31 4.53 0.48 o 8 -2 1 77.06 81.69 3.79 o 9 -2 1 84.16 83.97 1.84 o -8 -1 1 10.51 9.73 1.16 o -7 -1 1 1.99 1.46 0.62 o -6 -1 1 16.72 15.34 1.16 o -5 -1 1 284.18 295.64 4.26 o -4 -1 1 38.97 35.09 0.60 o -3 -1 1 169.98 161.02 0.86 o -2 -1 1 97.75 92.08 0.51 o -1 -1 1 32.57 41.75 0.41 o 0 -1 1 3850.43 3868.43 6.40 o 1 -1 1 1598.19 1699.47 2.35 o 2 -1 1 289.84 278.79 0.58 o 3 -1 1 89.22 92.35 0.60 o 4 -1 1 121.51 115.64 0.64 o 5 -1 1 1437.11 1422.64 10.75 o 6 -1 1 95.52 98.40 0.95 o 7 -1 1 58.75 62.98 2.50 o 8 -1 1 17.33 13.93 1.01 o 9 -1 1 0.17 0.29 0.51 o -8 0 1 20.16 21.72 1.22 o -7 0 1 99.38 96.63 1.82 o -6 0 1 207.14 207.03 3.22 o -5 0 1 12.48 11.24 0.89 o -4 0 1 4.59 4.13 0.24 o -3 0 1 620.16 589.34 5.04 o -2 0 1 221.42 210.87 0.78 o -1 0 1 280.57 264.07 0.73 o 0 0 1 77.52 71.13 0.30 o 1 0 1 45.45 42.94 0.20 o 2 0 1 1809.02 1742.94 7.19 o 3 0 1 3779.70 3839.35 7.67 o 4 0 1 23.53 26.38 0.39 o 5 0 1 6.72 4.32 0.26 o 6 0 1 452.10 431.50 1.71 o 7 0 1 11.71 12.37 0.80 o 8 0 1 17.28 14.03 0.90 o 9 0 1 1.03 2.99 0.83 o -8 1 1 38.44 35.55 1.45 o -7 1 1 6.85 6.89 0.57 o -6 1 1 15.52 14.78 0.43 o -5 1 1 1094.49 1069.06 9.16 o -4 1 1 41.45 48.43 0.64 o -3 1 1 155.20 166.43 0.88 o -2 1 1 204.95 195.61 0.75 o -1 1 1 1820.64 1735.91 7.21 o 1 1 1 1971.57 1911.38 8.14 o 2 1 1 85.71 74.94 0.37 o 3 1 1 7.59 8.04 0.16 o 4 1 1 80.58 72.42 0.47 o 5 1 1 806.23 826.31 1.50 o 6 1 1 1.30 0.49 0.31 o 7 1 1 106.67 101.09 1.68 o 8 1 1 85.48 92.09 1.79 o 9 1 1 12.52 10.66 0.98 o -8 2 1 3.41 3.80 0.93 o -7 2 1 60.19 53.41 0.91 o -6 2 1 50.43 43.62 0.78 o -5 2 1 21.15 20.68 0.44 o -4 2 1 541.50 527.45 7.79 o -3 2 1 894.30 845.45 4.33 o -2 2 1 696.52 740.30 1.45 o -1 2 1 1286.20 1227.76 1.52 o 0 2 1 1981.50 1920.25 5.53 o 1 2 1 1511.57 1443.89 1.36 o 2 2 1 31.95 30.44 0.70 o 3 2 1 42.96 47.76 0.52 o 4 2 1 36.99 33.46 0.47 o 5 2 1 73.37 74.97 0.74 o 6 2 1 78.38 77.88 1.38 o 7 2 1 76.20 78.65 1.59 o 8 2 1 0.79 0.70 0.47 o 9 2 1 16.32 15.41 1.20 o -8 3 1 25.77 32.35 0.92 o -7 3 1 49.42 53.97 1.01 o -6 3 1 1.42 1.46 0.27 o -5 3 1 359.53 340.98 7.15 o -4 3 1 1.18 0.55 0.19 o -3 3 1 124.31 135.76 1.12 o -2 3 1 477.54 475.50 1.26 o -1 3 1 2544.01 2473.26 4.57 o 0 3 1 321.05 329.01 0.78 o 1 3 1 686.46 739.23 1.16 o 2 3 1 0.58 1.17 0.13 o 3 3 1 95.01 91.86 0.56 o 4 3 1 1.16 1.33 0.23 o 5 3 1 1.26 2.33 0.26 o 6 3 1 459.90 447.47 1.22 o 7 3 1 130.87 128.73 1.43 o 8 3 1 111.63 113.60 1.93 o -8 4 1 33.98 33.09 1.00 o -7 4 1 0.06 0.38 0.28 o -6 4 1 15.33 14.53 0.84 o -5 4 1 893.39 866.88 5.24 o -4 4 1 220.91 211.94 3.92 o -3 4 1 301.04 277.89 0.96 o -2 4 1 318.54 344.31 0.72 o -1 4 1 663.17 677.57 2.46 o 0 4 1 75.20 69.96 0.43 o 1 4 1 265.23 272.59 2.38 o 2 4 1 607.95 610.02 1.68 o 3 4 1 219.53 211.75 1.09 o 4 4 1 420.02 438.50 1.75 o 5 4 1 135.65 137.69 1.28 o 6 4 1 0.59 0.88 0.31 o 7 4 1 20.53 15.55 1.09 o 8 4 1 96.54 105.89 2.20 o -8 5 1 52.53 57.55 1.65 o -7 5 1 274.78 279.26 3.10 o -6 5 1 0.79 0.22 0.21 o -5 5 1 0.44 0.46 0.28 o -4 5 1 371.13 347.04 1.71 o -3 5 1 412.34 412.65 4.73 o -2 5 1 4.25 4.26 0.22 o -1 5 1 404.47 428.95 1.61 o 0 5 1 0.17 0.42 0.16 o 1 5 1 26.50 27.02 0.56 o 2 5 1 111.30 112.70 0.74 o 3 5 1 120.55 118.03 0.81 o 4 5 1 0.35 0.59 0.19 o 5 5 1 110.25 109.04 0.90 o 6 5 1 121.61 122.02 5.41 o 7 5 1 6.74 4.54 0.79 o -8 6 1 9.01 7.61 1.10 o -7 6 1 3.06 1.94 0.82 o -6 6 1 54.96 51.10 0.97 o -5 6 1 207.09 215.12 1.56 o -4 6 1 12.21 16.26 0.62 o -3 6 1 73.77 67.22 0.83 o -2 6 1 255.51 263.30 1.43 o -1 6 1 373.33 395.77 1.68 o 0 6 1 717.95 731.98 2.27 o 1 6 1 48.15 42.85 0.74 o 2 6 1 117.98 116.37 1.62 o 3 6 1 6.75 5.24 0.46 o 4 6 1 168.59 162.46 0.89 o 5 6 1 72.52 72.41 1.07 o 6 6 1 1.51 1.22 0.77 o -7 7 1 63.92 67.48 1.23 o -6 7 1 45.29 43.58 1.00 o -5 7 1 0.51 0.31 0.25 o -4 7 1 31.90 33.02 0.79 o -3 7 1 39.96 39.42 0.75 o -2 7 1 1.00 0.57 0.21 o -1 7 1 417.86 440.44 6.12 o 0 7 1 359.69 371.93 2.05 o 1 7 1 5.10 3.68 0.43 o 2 7 1 199.74 210.14 1.64 o 3 7 1 13.88 14.44 0.65 o 4 7 1 384.78 404.77 2.32 o 5 7 1 2.43 1.92 0.71 o -6 8 1 2.21 2.63 0.49 o -5 8 1 84.66 86.28 1.22 o -4 8 1 0.48 1.18 0.56 o -3 8 1 20.11 16.90 0.68 o -2 8 1 22.77 23.72 0.72 o -1 8 1 22.75 25.68 1.06 o 0 8 1 30.38 29.62 0.95 o 1 8 1 139.14 138.14 1.32 o 2 8 1 194.70 199.78 3.10 o 3 8 1 0.46 0.59 0.35 o 4 8 1 48.29 52.45 1.65 o -4 9 1 1.15 1.46 0.52 o -3 9 1 29.61 30.64 1.51 o -2 9 1 10.74 10.08 0.70 o -1 9 1 12.12 11.17 0.76 o 0 9 1 92.16 92.99 1.32 o 1 9 1 25.12 26.66 0.93 o 2 9 1 14.38 13.70 0.86 o 1 -8 2 18.28 16.61 0.65 o 2 -8 2 9.92 9.19 1.16 o 3 -8 2 32.74 30.57 0.95 o 4 -8 2 12.43 10.54 1.10 o -2 -7 2 6.35 6.50 1.04 o -1 -7 2 19.01 17.70 1.16 o 0 -7 2 32.90 30.00 0.92 o 1 -7 2 107.32 110.28 3.32 o 2 -7 2 58.88 57.03 1.05 o 3 -7 2 39.18 38.97 0.88 o 4 -7 2 13.93 13.70 0.83 o 5 -7 2 37.62 40.73 1.06 o 6 -7 2 46.62 45.41 1.12 o -3 -6 2 0.20 0.78 0.56 o -2 -6 2 27.01 26.93 1.43 o -1 -6 2 48.15 49.28 1.85 o 0 -6 2 0.89 0.47 0.27 o 1 -6 2 2.00 2.30 0.43 o 2 -6 2 4.19 3.45 0.32 o 3 -6 2 144.39 146.78 1.68 o 4 -6 2 205.26 197.53 1.46 o 5 -6 2 6.83 7.91 0.65 o 6 -6 2 0.35 0.24 0.25 o 7 -6 2 184.83 197.69 3.10 o 8 -6 2 0.02 0.39 0.58 o -4 -5 2 75.55 73.79 1.70 o -3 -5 2 0.25 0.07 0.29 o -2 -5 2 0.44 0.53 0.43 o -1 -5 2 67.52 63.90 1.01 o 0 -5 2 112.00 108.07 0.90 o 1 -5 2 191.71 201.06 4.53 o 2 -5 2 114.10 105.11 0.93 o 3 -5 2 47.56 51.03 1.46 o 4 -5 2 4.18 3.52 0.25 o 5 -5 2 82.49 82.95 0.86 o 6 -5 2 196.14 198.24 1.55 o 7 -5 2 0.28 0.29 0.47 o 8 -5 2 65.58 67.55 1.81 o -5 -4 2 0.17 0.14 0.40 o -4 -4 2 0.83 0.42 0.32 o -3 -4 2 185.35 190.87 2.40 o -2 -4 2 16.53 17.21 0.65 o -1 -4 2 0.01 0.05 0.13 o 0 -4 2 27.36 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