#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/66/2016635.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_2016635_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 88.160 _cell_angle_beta 86.190 _cell_angle_gamma 87.360 _cell_length_a 4.5230 _cell_length_b 8.3240 _cell_length_c 11.5740 _exptl_crystal_F_000 224.00 _reflns_d_resolution_high 0.7571 _[local]_cod_data_source_file ga3088Icsup4.hkl _[local]_cod_data_source_block Ic #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2i4tpo4 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 104.53 _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 1 0 0 271.62 250.28 2.25 o 2 0 0 34.59 28.05 0.45 o 3 0 0 229.03 221.69 1.38 o 4 0 0 71.21 68.88 1.47 o 5 0 0 16.56 15.02 1.41 o -5 1 0 0.18 0.82 0.70 o -4 1 0 35.75 32.23 2.39 o -3 1 0 265.60 270.16 2.87 o -2 1 0 711.18 707.26 1.48 o -1 1 0 1036.59 1012.85 9.07 o 1 1 0 2198.13 2209.16 2.49 o 2 1 0 14.85 14.13 0.43 o 3 1 0 62.69 64.11 1.22 o 4 1 0 58.04 54.82 1.29 o 5 1 0 9.88 8.43 1.00 o -5 2 0 66.31 71.99 2.74 o -4 2 0 14.37 12.49 1.42 o -3 2 0 484.58 485.48 6.41 o -2 2 0 24.23 23.74 0.49 o -1 2 0 2586.16 2479.67 3.32 o 0 2 0 1535.42 1558.92 3.20 o 1 2 0 1361.55 1396.48 2.59 o 2 2 0 13.84 15.73 0.44 o 3 2 0 0.07 0.34 0.24 o 4 2 0 126.33 124.72 3.48 o 5 2 0 2.21 1.71 0.74 o -5 3 0 20.08 23.25 1.87 o -4 3 0 251.62 256.13 14.67 o -3 3 0 114.29 119.23 2.05 o -2 3 0 400.77 395.86 2.25 o -1 3 0 2401.47 2406.48 3.64 o 0 3 0 256.45 247.54 2.88 o 1 3 0 240.22 257.12 1.39 o 2 3 0 0.35 0.85 0.52 o 3 3 0 92.56 86.65 1.25 o 4 3 0 35.40 36.91 1.58 o 5 3 0 0.71 0.49 0.69 o -5 4 0 16.51 18.78 2.32 o -4 4 0 7.43 6.79 1.25 o -3 4 0 205.17 208.29 1.90 o -2 4 0 377.19 388.63 2.51 o -1 4 0 607.71 618.95 2.22 o 0 4 0 440.68 456.14 1.21 o 1 4 0 104.93 110.22 1.94 o 2 4 0 782.95 795.81 3.00 o 3 4 0 12.54 10.90 1.01 o 4 4 0 7.14 8.78 1.28 o 5 4 0 106.28 114.27 2.49 o -5 5 0 0.03 0.48 1.35 o -4 5 0 6.48 6.26 1.36 o -3 5 0 183.47 186.73 4.53 o -2 5 0 115.04 114.74 1.70 o -1 5 0 2.84 3.09 0.59 o 0 5 0 236.14 236.86 1.61 o 1 5 0 417.39 406.48 2.75 o 2 5 0 6.23 6.41 0.70 o 3 5 0 51.40 57.82 1.91 o 4 5 0 1.51 1.38 0.91 o 5 5 0 41.70 38.27 2.58 o -4 6 0 0.98 1.20 1.13 o -3 6 0 7.05 5.96 0.88 o -2 6 0 78.12 81.27 1.71 o -1 6 0 106.15 94.65 1.34 o 0 6 0 336.06 352.76 4.56 o 1 6 0 539.56 516.20 3.88 o 2 6 0 49.70 51.21 1.42 o 3 6 0 40.10 45.20 2.01 o 4 6 0 62.58 64.45 4.17 o 5 6 0 9.66 10.59 2.78 o -4 7 0 0.20 0.55 0.78 o -3 7 0 133.40 142.03 2.57 o -2 7 0 85.13 82.84 2.32 o -1 7 0 173.31 163.73 2.13 o 0 7 0 255.43 259.14 4.20 o 1 7 0 470.80 473.37 9.17 o 2 7 0 348.36 350.77 11.99 o 3 7 0 3.39 3.54 1.23 o 4 7 0 3.03 1.92 1.51 o -3 8 0 6.10 6.38 1.17 o -2 8 0 10.60 8.98 1.04 o -1 8 0 178.68 166.60 2.52 o 0 8 0 220.95 215.94 2.62 o 1 8 0 241.39 238.15 4.29 o 2 8 0 0.01 0.55 0.49 o 3 8 0 67.12 67.15 2.65 o 4 8 0 83.77 85.93 2.97 o -3 9 0 12.02 9.59 4.05 o -2 9 0 35.32 35.85 1.83 o -1 9 0 117.01 106.77 5.12 o 0 9 0 135.98 140.12 2.56 o 1 9 0 2.55 2.21 0.83 o 2 9 0 175.48 163.10 9.99 o 3 9 0 0.27 0.10 0.57 o -2 10 0 142.10 152.04 4.05 o -1 10 0 14.16 14.99 2.30 o 0 10 0 12.31 13.03 1.54 o 1 10 0 49.54 51.14 2.16 o 2 10 0 38.42 37.00 3.28 o -2 -10 1 36.44 32.82 3.17 o -1 -10 1 11.30 7.93 1.50 o 0 -10 1 4.08 5.54 1.73 o 1 -10 1 3.37 3.16 1.17 o 2 -10 1 15.92 19.00 2.61 o -3 -9 1 145.49 164.50 13.06 o -2 -9 1 0.07 0.30 0.66 o -1 -9 1 9.40 7.82 1.21 o 0 -9 1 36.57 36.88 1.65 o 1 -9 1 3.23 3.02 1.01 o 2 -9 1 23.97 25.42 1.75 o 3 -9 1 16.17 16.71 2.04 o -4 -8 1 4.12 2.47 1.73 o -3 -8 1 59.32 60.53 2.32 o -2 -8 1 6.23 6.31 1.20 o -1 -8 1 2.58 2.14 0.67 o 0 -8 1 0.10 -0.29 0.45 o 1 -8 1 10.58 8.52 1.10 o 2 -8 1 15.74 13.45 1.26 o 3 -8 1 59.26 62.95 2.09 o -4 -7 1 6.17 8.22 1.45 o -3 -7 1 0.73 0.42 0.56 o -2 -7 1 75.73 73.77 1.99 o -1 -7 1 521.37 519.83 3.74 o 0 -7 1 122.42 120.47 2.43 o 1 -7 1 46.42 46.63 1.56 o 2 -7 1 19.88 19.65 1.35 o 3 -7 1 0.20 0.19 0.48 o 4 -7 1 67.70 69.51 3.72 o -5 -6 1 12.91 10.98 2.46 o -4 -6 1 10.61 8.81 1.89 o -3 -6 1 15.92 13.09 1.39 o -2 -6 1 345.55 353.56 3.51 o -1 -6 1 3.70 3.39 0.50 o 0 -6 1 171.11 176.82 4.22 o 1 -6 1 157.75 154.70 1.97 o 2 -6 1 8.03 7.32 0.71 o 3 -6 1 193.96 199.50 3.59 o 4 -6 1 17.19 16.58 1.43 o -5 -5 1 58.40 56.53 4.20 o -4 -5 1 18.45 16.69 1.46 o -3 -5 1 0.12 0.18 0.42 o -2 -5 1 249.27 255.38 2.75 o -1 -5 1 1378.43 1283.38 4.94 o 0 -5 1 133.01 148.47 2.82 o 1 -5 1 513.97 528.37 7.26 o 2 -5 1 302.64 292.61 4.55 o 3 -5 1 12.80 11.92 0.85 o 4 -5 1 124.10 132.26 2.39 o 5 -5 1 1.11 3.70 2.18 o -5 -4 1 49.40 44.87 2.59 o -4 -4 1 9.29 8.54 0.98 o -3 -4 1 188.71 186.79 3.88 o -2 -4 1 419.96 459.51 5.52 o -1 -4 1 9.54 6.99 0.55 o 0 -4 1 657.70 640.76 1.84 o 1 -4 1 5.44 6.45 0.47 o 2 -4 1 1175.72 1188.48 7.43 o 3 -4 1 326.88 325.24 2.23 o 4 -4 1 2.33 1.44 0.72 o 5 -4 1 8.14 6.48 2.35 o -5 -3 1 1.26 3.08 2.07 o -4 -3 1 213.05 209.03 3.83 o -3 -3 1 23.44 25.59 0.80 o -2 -3 1 974.78 996.82 3.28 o -1 -3 1 887.60 842.84 2.12 o 0 -3 1 827.63 883.18 1.87 o 1 -3 1 111.79 109.47 0.66 o 2 -3 1 20.75 22.39 0.62 o 3 -3 1 108.41 111.33 1.93 o 4 -3 1 1.26 0.65 0.45 o 5 -3 1 30.71 28.71 3.00 o -5 -2 1 70.11 69.76 1.82 o -4 -2 1 283.29 283.82 2.32 o -3 -2 1 1218.62 1249.57 4.31 o -2 -2 1 749.60 731.94 0.98 o -1 -2 1 2751.13 2683.35 3.04 o 0 -2 1 288.75 310.92 3.66 o 1 -2 1 361.78 329.25 2.57 o 2 -2 1 47.29 44.77 0.99 o 3 -2 1 31.79 30.99 0.77 o 4 -2 1 21.50 18.06 0.68 o 5 -2 1 10.67 11.39 1.83 o -5 -1 1 18.67 16.93 1.21 o -4 -1 1 139.32 143.57 5.23 o -3 -1 1 466.92 475.85 6.76 o -2 -1 1 935.58 911.05 1.78 o -1 -1 1 421.49 404.04 1.36 o 0 -1 1 77.97 79.85 1.88 o 1 -1 1 201.16 216.36 1.68 o 2 -1 1 1150.22 1173.96 1.96 o 3 -1 1 2.13 1.64 0.37 o 4 -1 1 146.76 150.71 4.19 o 5 -1 1 1.21 1.48 0.91 o -5 0 1 9.60 8.85 0.88 o -4 0 1 570.18 609.54 7.53 o -3 0 1 27.98 23.61 0.76 o -2 0 1 133.53 122.02 0.79 o -1 0 1 32.40 36.70 0.74 o 1 0 1 1211.01 1147.65 1.59 o 2 0 1 17.64 22.13 0.48 o 3 0 1 22.54 26.06 0.70 o 4 0 1 5.32 4.07 0.64 o 5 0 1 109.16 118.76 3.72 o -5 1 1 93.21 97.52 2.73 o -4 1 1 27.06 24.13 1.25 o -3 1 1 26.74 25.31 0.63 o -2 1 1 15.00 15.74 0.42 o -1 1 1 2.16 3.86 0.29 o 0 1 1 368.96 353.31 5.04 o 1 1 1 422.74 399.84 1.40 o 2 1 1 31.94 32.37 0.61 o 3 1 1 178.32 189.47 2.97 o 4 1 1 112.39 119.07 1.91 o 5 1 1 35.89 31.33 1.52 o -5 2 1 65.11 65.66 2.42 o -4 2 1 236.20 224.61 2.80 o -3 2 1 16.46 19.60 0.83 o -2 2 1 167.50 173.81 0.94 o -1 2 1 64.32 61.42 0.65 o 0 2 1 677.62 637.77 3.28 o 1 2 1 2487.86 2481.76 2.82 o 2 2 1 873.92 857.89 1.41 o 3 2 1 54.77 58.39 1.37 o 4 2 1 174.37 178.37 2.23 o 5 2 1 26.27 30.16 1.37 o -5 3 1 5.58 3.49 1.22 o -4 3 1 31.37 31.64 1.71 o -3 3 1 8.80 7.50 0.87 o -2 3 1 204.24 203.07 3.13 o -1 3 1 44.98 43.36 0.63 o 0 3 1 4.19 3.17 0.16 o 1 3 1 326.70 326.72 1.64 o 2 3 1 1735.12 1735.36 2.65 o 3 3 1 270.01 287.89 2.32 o 4 3 1 2.65 1.56 0.68 o 5 3 1 78.94 79.73 2.20 o -5 4 1 3.02 3.23 1.42 o -4 4 1 40.84 34.39 1.83 o -3 4 1 97.81 102.98 2.03 o -2 4 1 291.54 276.88 4.07 o -1 4 1 971.12 990.78 2.73 o 0 4 1 837.46 900.16 1.99 o 1 4 1 733.28 722.91 11.40 o 2 4 1 51.67 48.95 1.54 o 3 4 1 200.46 211.94 5.55 o 4 4 1 73.52 73.07 6.61 o 5 4 1 29.30 29.22 2.11 o -5 5 1 1.86 0.97 0.96 o -4 5 1 2.00 1.14 0.79 o -3 5 1 631.21 651.61 10.64 o -2 5 1 31.26 29.05 0.99 o -1 5 1 399.17 366.41 2.42 o 0 5 1 88.86 82.03 1.79 o 1 5 1 25.61 26.43 0.72 o 2 5 1 397.06 383.08 2.55 o 3 5 1 39.95 39.50 3.20 o 4 5 1 31.86 30.39 2.23 o 5 5 1 11.38 10.77 0.82 o -4 6 1 25.51 25.38 2.27 o -3 6 1 93.42 93.94 2.19 o -2 6 1 535.82 528.76 4.29 o -1 6 1 59.09 56.51 1.31 o 0 6 1 645.91 661.44 3.37 o 1 6 1 575.65 547.57 3.64 o 2 6 1 2.32 1.42 0.74 o 3 6 1 24.49 22.31 1.44 o 4 6 1 0.12 0.05 0.66 o 5 6 1 64.99 67.21 3.16 o -4 7 1 38.67 40.51 2.42 o -3 7 1 127.42 128.31 2.31 o -2 7 1 54.93 49.58 1.65 o -1 7 1 186.09 188.63 2.46 o 0 7 1 0.01 0.09 0.35 o 1 7 1 181.26 174.26 4.18 o 2 7 1 479.44 495.02 15.71 o 3 7 1 49.06 47.75 2.94 o 4 7 1 0.19 0.19 0.54 o -3 8 1 43.21 44.44 2.03 o -2 8 1 14.86 16.11 1.31 o -1 8 1 35.25 35.04 2.01 o 0 8 1 200.52 207.42 3.23 o 1 8 1 6.83 5.07 0.81 o 2 8 1 9.83 7.39 0.99 o 3 8 1 1.98 2.68 1.45 o 4 8 1 18.49 17.31 2.08 o -3 9 1 23.09 20.47 2.33 o -2 9 1 100.20 104.26 2.53 o -1 9 1 18.60 20.23 1.85 o 0 9 1 0.05 -0.03 0.71 o 1 9 1 26.80 24.82 1.79 o 2 9 1 23.01 19.80 1.93 o 3 9 1 6.27 3.48 1.17 o -2 10 1 0.76 1.42 1.14 o -1 10 1 58.65 62.62 2.06 o 0 10 1 3.35 3.06 0.97 o 1 10 1 40.80 44.29 3.58 o 2 10 1 17.65 16.14 2.05 o -2 -10 2 4.00 3.21 1.99 o -1 -10 2 8.30 6.58 1.11 o 0 -10 2 134.42 141.68 3.60 o 1 -10 2 4.35 2.78 1.15 o 2 -10 2 7.05 4.43 1.46 o -3 -9 2 30.24 32.92 3.75 o -2 -9 2 3.36 2.34 1.05 o -1 -9 2 104.09 101.39 3.66 o 0 -9 2 27.39 27.36 1.65 o 1 -9 2 188.28 189.80 2.90 o 2 -9 2 37.27 33.59 1.70 o 3 -9 2 29.42 29.22 3.88 o -4 -8 2 1.08 2.38 2.15 o -3 -8 2 64.96 67.30 3.55 o -2 -8 2 63.27 59.66 1.76 o -1 -8 2 135.88 135.07 2.33 o 0 -8 2 87.27 85.97 1.93 o 1 -8 2 119.61 114.73 2.04 o 2 -8 2 104.04 102.68 2.91 o 3 -8 2 5.93 3.71 1.25 o -4 -7 2 99.55 104.39 5.06 o -3 -7 2 33.78 30.13 1.71 o -2 -7 2 117.99 116.30 3.55 o -1 -7 2 564.79 567.63 3.89 o 0 -7 2 581.78 598.84 4.59 o 1 -7 2 95.05 83.63 2.17 o 2 -7 2 16.42 13.36 1.69 o 3 -7 2 44.49 42.49 2.43 o 4 -7 2 5.48 5.70 1.64 o -4 -6 2 10.76 11.95 2.39 o -3 -6 2 89.45 94.55 2.23 o -2 -6 2 13.37 12.25 1.06 o -1 -6 2 872.87 861.80 3.23 o 0 -6 2 405.10 395.29 3.59 o 1 -6 2 7.17 7.51 0.78 o 2 -6 2 75.56 71.71 1.62 o 3 -6 2 18.80 17.79 1.57 o 4 -6 2 0.99 1.28 1.02 o -5 -5 2 81.57 82.49 4.15 o -4 -5 2 40.33 38.37 2.91 o -3 -5 2 33.19 33.01 1.60 o -2 -5 2 333.36 348.73 3.11 o -1 -5 2 172.74 176.72 5.07 o 0 -5 2 355.79 349.98 5.78 o 1 -5 2 165.14 174.35 1.81 o 2 -5 2 2.36 1.18 0.43 o 3 -5 2 12.88 9.65 0.77 o 4 -5 2 0.50 0.32 0.62 o 5 -5 2 0.35 -0.14 0.97 o -5 -4 2 16.79 15.79 1.95 o -4 -4 2 259.87 274.52 4.38 o -3 -4 2 4.43 3.99 0.66 o -2 -4 2 6.78 4.52 0.59 o -1 -4 2 772.29 725.19 5.01 o 0 -4 2 147.25 145.73 1.16 o 1 -4 2 699.01 746.62 9.13 o 2 -4 2 0.24 0.18 0.28 o 3 -4 2 225.51 226.00 4.71 o 4 -4 2 4.40 4.94 1.20 o 5 -4 2 0.07 0.23 1.08 o -5 -3 2 23.92 26.96 2.00 o -4 -3 2 15.74 15.86 1.03 o -3 -3 2 248.40 246.88 3.96 o -2 -3 2 13.46 14.62 0.75 o -1 -3 2 205.58 207.85 1.21 o 0 -3 2 861.43 865.54 1.92 o 1 -3 2 45.92 46.81 1.03 o 2 -3 2 363.54 384.37 2.82 o 3 -3 2 36.70 35.54 0.96 o 4 -3 2 24.80 25.09 1.62 o 5 -3 2 47.50 45.13 3.22 o -5 -2 2 15.08 14.88 1.43 o -4 -2 2 14.55 16.29 0.93 o -3 -2 2 331.73 334.10 2.52 o -2 -2 2 53.05 50.37 0.64 o -1 -2 2 639.11 645.01 1.95 o 0 -2 2 4.51 4.32 0.35 o 1 -2 2 867.73 912.80 3.13 o 2 -2 2 37.12 34.76 0.65 o 3 -2 2 30.28 33.19 1.27 o 4 -2 2 252.61 261.75 2.10 o 5 -2 2 6.62 7.90 1.41 o -5 -1 2 6.34 4.80 0.92 o -4 -1 2 10.57 9.84 0.84 o -3 -1 2 75.22 70.84 1.10 o -2 -1 2 17.43 20.77 0.38 o -1 -1 2 57.40 57.95 0.68 o 0 -1 2 5157.31 5142.48 7.98 o 1 -1 2 706.12 720.40 6.72 o 2 -1 2 0.61 0.35 0.25 o 3 -1 2 14.99 13.03 0.59 o 4 -1 2 248.01 261.88 2.23 o 5 -1 2 107.16 113.25 5.61 o -5 0 2 1.51 1.70 1.16 o -4 0 2 12.38 11.73 0.99 o -3 0 2 122.03 117.36 1.02 o -2 0 2 1596.93 1668.81 1.77 o -1 0 2 244.06 243.37 2.11 o 0 0 2 7.81 6.73 0.53 o 1 0 2 10927.52 10406.42 7.77 o 2 0 2 452.93 451.92 5.38 o 3 0 2 12.06 9.79 0.83 o 4 0 2 110.73 107.99 2.23 o 5 0 2 16.24 15.77 1.59 o -5 1 2 9.28 7.32 1.27 o -4 1 2 12.54 9.67 0.99 o -3 1 2 41.91 39.99 0.88 o -2 1 2 238.38 253.72 2.29 o -1 1 2 5409.70 5100.33 5.48 o 0 1 2 1233.30 1343.85 2.42 o 1 1 2 1977.62 1938.31 3.51 o 2 1 2 19.97 21.57 0.43 o 3 1 2 85.17 82.56 1.46 o 4 1 2 130.69 129.94 1.90 o 5 1 2 18.80 16.59 1.33 o -5 2 2 48.03 48.27 2.64 o -4 2 2 186.84 182.54 4.68 o -3 2 2 69.87 74.10 1.81 o -2 2 2 1232.35 1241.10 2.34 o -1 2 2 463.24 458.37 4.03 o 0 2 2 3166.39 3032.31 4.25 o 1 2 2 40.66 37.87 0.49 o 2 2 2 619.42 633.98 1.72 o 3 2 2 302.75 275.17 6.85 o 4 2 2 89.11 91.08 2.16 o 5 2 2 32.13 29.75 3.60 o -5 3 2 0.21 0.49 0.73 o -4 3 2 29.07 27.88 2.79 o -3 3 2 452.68 444.29 3.29 o -2 3 2 1030.31 1046.64 3.52 o -1 3 2 94.01 85.43 0.80 o 0 3 2 706.87 722.42 1.88 o 1 3 2 166.48 163.18 1.28 o 2 3 2 113.61 126.98 2.89 o 3 3 2 1.79 1.35 0.54 o 4 3 2 259.30 268.12 3.78 o 5 3 2 18.40 21.37 2.29 o -5 4 2 96.78 96.58 4.56 o -4 4 2 32.27 33.92 1.97 o -3 4 2 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