#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016488.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_2016488_Fobs loop_ _publ_author_name 'Janczak, Jan' 'Perp\'etuo, Genivaldo J\'ulio' _publ_section_title ; 1-(Diaminomethylene)thiourea: a tautomer of 2-imino-4-thiobiuret ; _journal_coeditor_code GD3190 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o114 _journal_page_last o116 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.050 _cell_angle_gamma 90.000 _cell_length_a 13.5050 _cell_length_b 5.3800 _cell_length_c 14.1110 _exptl_crystal_F_000 496.00 _reflns_d_resolution_high 0.7499 _[local]_cod_data_source_file gd3190Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c2c in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 189.62 _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' '-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 4 0 0 2133.11 2163.15 6.52 o 6 0 0 13564.38 14045.43 14.13 o 8 0 0 1002.10 973.31 6.96 o 10 0 0 0.08 1.66 1.24 o 12 0 0 2153.75 2140.21 16.37 o 14 0 0 549.56 565.27 11.65 o 16 0 0 65.17 48.91 8.68 o 1 1 0 4246.25 4098.76 13.30 o 3 1 0 1199.56 1141.77 3.74 o 5 1 0 151.82 144.98 3.76 o 7 1 0 95.98 87.40 1.61 o 9 1 0 313.44 304.05 3.91 o 11 1 0 16.03 10.69 1.97 o 13 1 0 510.36 493.03 10.66 o 15 1 0 119.32 115.57 11.57 o 17 1 0 2.73 4.98 3.54 o 0 2 0 358.03 340.66 3.25 o 2 2 0 6016.61 6024.75 6.88 o 4 2 0 4093.74 4160.84 9.14 o 6 2 0 298.25 292.62 4.65 o 8 2 0 1159.10 1192.83 9.71 o 10 2 0 1217.82 1174.94 9.19 o 12 2 0 14.62 10.21 3.61 o 14 2 0 103.81 101.39 7.20 o 16 2 0 92.70 85.65 9.18 o 1 3 0 1512.53 1473.90 5.93 o 3 3 0 765.07 784.72 6.93 o 5 3 0 1959.25 1950.14 14.84 o 7 3 0 1659.20 1712.35 16.07 o 9 3 0 17.91 14.47 2.86 o 11 3 0 102.73 98.29 6.05 o 13 3 0 503.06 531.79 10.78 o 15 3 0 389.83 367.13 6.93 o 0 4 0 76.10 70.90 6.45 o 2 4 0 1087.20 1079.93 11.07 o 4 4 0 136.32 124.04 4.12 o 6 4 0 917.39 915.75 10.54 o 8 4 0 417.95 396.41 8.22 o 10 4 0 220.21 209.20 8.88 o 12 4 0 0.20 2.61 2.66 o 14 4 0 286.69 311.92 11.21 o 1 5 0 130.82 135.54 5.08 o 3 5 0 2.58 2.24 2.08 o 5 5 0 486.70 485.85 9.48 o 7 5 0 196.23 185.00 5.95 o 9 5 0 162.87 149.75 7.78 o 11 5 0 12.55 7.45 3.82 o 0 6 0 1567.36 1614.46 19.48 o 2 6 0 98.81 96.65 5.42 o 4 6 0 301.52 290.91 7.57 o 6 6 0 301.50 294.06 9.17 o 8 6 0 86.67 86.90 7.55 o 1 7 0 78.46 79.29 6.88 o 3 7 0 12.82 11.65 3.69 o -17 1 1 153.61 140.26 3.70 o -15 1 1 1.94 3.37 2.59 o -13 1 1 336.46 349.70 6.68 o -11 1 1 990.49 1001.56 6.91 o -9 1 1 534.70 567.78 4.41 o -7 1 1 690.26 654.31 3.13 o -5 1 1 9319.51 9402.92 6.73 o -3 1 1 722.67 724.66 2.87 o -1 1 1 734.36 705.03 3.21 o 1 1 1 3022.37 3139.53 14.87 o 3 1 1 3803.87 3954.76 4.12 o 5 1 1 297.69 298.92 2.07 o 7 1 1 224.13 218.17 2.55 o 9 1 1 5566.34 5731.83 7.29 o 11 1 1 307.07 294.85 4.50 o 13 1 1 1182.24 1219.10 11.22 o 15 1 1 1048.90 1049.36 11.27 o 17 1 1 56.06 45.95 4.20 o -16 2 1 21.52 17.22 6.32 o -14 2 1 20.86 23.26 7.00 o -12 2 1 2846.75 2869.84 71.26 o -10 2 1 932.29 911.56 8.70 o -8 2 1 1057.75 1033.34 6.40 o -6 2 1 5320.86 5548.15 6.58 o -4 2 1 3998.01 4000.96 30.73 o -2 2 1 4587.08 4710.52 35.95 o 0 2 1 4341.45 4151.84 11.63 o 2 2 1 2007.59 2008.88 4.16 o 4 2 1 283.07 300.91 3.52 o 6 2 1 201.80 188.37 2.16 o 8 2 1 2775.30 2801.70 35.13 o 10 2 1 114.56 104.58 3.48 o 12 2 1 97.42 93.97 5.95 o 14 2 1 587.26 593.32 10.90 o 16 2 1 299.32 291.28 9.98 o -15 3 1 42.73 38.36 2.79 o -13 3 1 9.97 9.05 3.79 o -11 3 1 143.66 141.65 5.84 o -9 3 1 422.53 411.02 7.57 o -7 3 1 255.55 271.19 5.08 o -5 3 1 284.45 286.31 5.89 o -3 3 1 49.21 53.83 2.69 o -1 3 1 123.78 114.95 2.58 o 1 3 1 501.22 515.05 4.54 o 3 3 1 10.20 15.51 2.24 o 5 3 1 20.20 29.29 2.43 o 7 3 1 31.96 31.90 2.71 o 9 3 1 25.34 25.98 3.84 o 11 3 1 32.23 26.46 3.98 o 13 3 1 143.65 138.29 7.01 o 15 3 1 75.44 72.27 3.27 o -14 4 1 8.57 5.55 4.28 o -12 4 1 734.57 775.29 14.10 o -10 4 1 895.90 907.20 10.63 o -8 4 1 535.69 544.92 8.34 o -6 4 1 1282.63 1308.37 8.89 o -4 4 1 738.33 764.59 7.20 o -2 4 1 135.06 144.32 4.40 o 0 4 1 2619.72 2675.06 17.04 o 2 4 1 13.24 17.90 2.27 o 4 4 1 201.97 191.92 4.77 o 6 4 1 377.23 366.93 5.49 o 8 4 1 538.53 557.87 7.90 o 10 4 1 45.31 55.78 3.18 o 12 4 1 19.30 12.88 4.28 o 14 4 1 380.61 389.54 11.06 o -11 5 1 110.56 104.26 8.76 o -9 5 1 96.48 82.40 2.49 o -7 5 1 454.53 488.99 11.58 o -5 5 1 229.90 214.60 6.48 o -3 5 1 330.04 314.15 7.45 o -1 5 1 191.10 198.45 5.74 o 1 5 1 308.41 301.33 6.53 o 3 5 1 635.13 653.75 10.70 o 5 5 1 1.07 2.70 2.25 o 7 5 1 239.90 236.61 6.64 o 9 5 1 585.38 589.83 11.12 o 11 5 1 123.13 138.11 8.99 o -8 6 1 0.25 3.39 3.65 o -6 6 1 31.36 27.93 5.40 o -4 6 1 0.05 2.02 2.46 o -2 6 1 0.09 0.15 1.89 o 0 6 1 5.05 6.23 3.03 o 2 6 1 222.96 235.18 7.78 o 4 6 1 34.53 27.72 4.44 o 6 6 1 1.72 3.97 4.32 o 8 6 1 0.59 1.57 3.58 o -3 7 1 0.45 2.33 3.05 o -1 7 1 0.32 5.20 3.63 o 1 7 1 57.95 49.42 6.30 o 3 7 1 39.51 25.29 4.33 o -18 0 2 241.92 234.91 4.84 o -16 0 2 1125.11 1096.97 7.87 o -14 0 2 176.71 159.33 7.67 o -12 0 2 1739.39 1728.10 16.63 o -10 0 2 4366.43 4428.24 19.51 o -8 0 2 4523.19 4518.70 11.36 o -6 0 2 10.54 19.38 2.35 o -4 0 2 2923.33 2974.36 5.00 o -2 0 2 397.25 415.01 2.97 o 0 0 2 42.21 36.28 1.21 o 2 0 2 3713.93 3865.98 11.28 o 4 0 2 13479.37 13496.59 16.40 o 6 0 2 4556.59 4715.16 5.68 o 8 0 2 328.34 318.40 3.99 o 10 0 2 1171.03 1133.78 9.74 o 12 0 2 129.19 121.68 4.44 o 14 0 2 251.77 255.79 7.87 o 16 0 2 397.94 377.13 6.85 o -17 1 2 173.18 163.74 3.83 o -15 1 2 18.31 14.95 3.25 o -13 1 2 11.63 7.45 2.62 o -11 1 2 1414.25 1446.39 9.70 o -9 1 2 342.57 328.46 3.53 o -7 1 2 260.66 247.13 2.76 o -5 1 2 33.65 31.36 1.58 o -3 1 2 2695.40 2664.14 5.19 o -1 1 2 7658.76 7503.55 8.68 o 1 1 2 4963.52 5030.09 28.23 o 3 1 2 6690.63 6594.14 5.81 o 5 1 2 985.93 1000.53 2.47 o 7 1 2 1761.82 1802.68 3.74 o 9 1 2 137.65 125.42 3.39 o 11 1 2 1679.26 1669.01 7.93 o 13 1 2 614.54 592.32 7.94 o 15 1 2 44.07 50.77 5.34 o 17 1 2 236.82 241.04 9.98 o -16 2 2 61.97 43.22 7.29 o -14 2 2 25.77 21.07 5.04 o -12 2 2 1506.13 1584.82 17.18 o -10 2 2 186.89 183.10 4.54 o -8 2 2 453.05 460.99 5.08 o -6 2 2 372.09 373.71 6.36 o -4 2 2 749.74 754.61 5.50 o -2 2 2 0.06 0.28 1.57 o 0 2 2 36.52 41.47 1.75 o 2 2 2 25.48 31.75 1.90 o 4 2 2 2385.97 2440.61 7.34 o 6 2 2 12.23 9.41 1.34 o 8 2 2 1689.09 1687.32 12.00 o 10 2 2 6.05 3.01 1.99 o 12 2 2 14.03 17.59 4.12 o 14 2 2 40.10 41.60 4.84 o 16 2 2 0.04 0.94 3.87 o -15 3 2 139.77 133.23 6.41 o -13 3 2 401.17 400.21 10.30 o -11 3 2 208.31 195.57 5.20 o -9 3 2 1778.97 1773.05 10.68 o -7 3 2 25.21 28.49 2.76 o -5 3 2 490.53 465.90 5.13 o -3 3 2 5365.99 5375.34 46.77 o -1 3 2 410.75 405.93 3.84 o 1 3 2 473.36 455.45 4.09 o 3 3 2 8305.58 8548.04 57.63 o 5 3 2 779.39 745.30 6.13 o 7 3 2 365.37 384.94 5.35 o 9 3 2 6327.38 6447.11 23.26 o 11 3 2 2.82 1.29 2.21 o 13 3 2 122.04 111.48 8.97 o 15 3 2 262.36 267.27 6.01 o -14 4 2 93.99 85.44 7.69 o -12 4 2 290.65 263.48 20.95 o -10 4 2 17.52 16.14 3.81 o -8 4 2 92.21 86.27 4.82 o -6 4 2 544.39 528.26 6.86 o -4 4 2 450.87 454.84 8.48 o -2 4 2 97.87 85.25 3.88 o 0 4 2 574.15 577.62 7.43 o 2 4 2 0.37 1.22 1.17 o 4 4 2 592.72 588.74 9.54 o 6 4 2 10.33 7.02 2.07 o 8 4 2 272.29 250.22 7.09 o 10 4 2 248.81 272.88 10.41 o 12 4 2 8.35 6.82 3.65 o 14 4 2 0.14 3.64 3.69 o -11 5 2 171.79 177.07 9.60 o -9 5 2 21.35 17.02 3.61 o -7 5 2 3.63 2.05 2.69 o -5 5 2 67.41 60.25 4.25 o -3 5 2 102.16 100.02 4.70 o -1 5 2 2184.02 2294.52 21.86 o 1 5 2 1206.37 1234.55 10.68 o 3 5 2 82.50 83.10 4.98 o 5 5 2 47.12 44.37 4.58 o 7 5 2 125.25 120.87 5.96 o 9 5 2 78.65 71.02 3.81 o 11 5 2 30.60 34.69 7.23 o -8 6 2 46.97 30.12 5.53 o -6 6 2 81.58 82.06 6.61 o -4 6 2 120.97 129.43 6.52 o -2 6 2 41.68 37.15 4.24 o 0 6 2 18.70 15.29 3.72 o 2 6 2 698.03 702.20 10.47 o 4 6 2 46.32 50.73 5.73 o 6 6 2 0.21 1.86 2.49 o 8 6 2 136.28 155.05 11.53 o -3 7 2 1.51 4.81 6.37 o -1 7 2 123.58 116.55 13.51 o 1 7 2 187.78 179.96 11.90 o 3 7 2 39.34 41.25 17.45 o -17 1 3 311.09 302.90 7.09 o -15 1 3 313.01 333.85 8.35 o -13 1 3 197.01 184.51 4.82 o -11 1 3 317.09 290.00 5.01 o -9 1 3 4121.07 4260.55 20.87 o -7 1 3 1375.29 1403.00 4.98 o -5 1 3 1319.66 1292.92 8.53 o -3 1 3 17639.34 17496.04 16.08 o -1 1 3 13760.17 13234.48 11.32 o 1 1 3 20058.63 19774.70 28.24 o 3 1 3 4430.11 4383.85 4.48 o 5 1 3 2067.89 2019.81 4.48 o 7 1 3 143.70 148.31 2.17 o 9 1 3 1356.33 1419.05 7.29 o 11 1 3 368.64 392.45 4.50 o 13 1 3 241.64 250.37 6.40 o 15 1 3 121.72 133.76 7.60 o 17 1 3 486.82 487.27 16.56 o -16 2 3 217.56 227.48 15.05 o -14 2 3 69.67 64.89 7.77 o -12 2 3 310.35 310.50 6.45 o -10 2 3 58.68 49.66 3.39 o -8 2 3 1972.38 1976.06 8.15 o -6 2 3 7.66 7.93 1.43 o -4 2 3 2053.81 1968.85 4.96 o -2 2 3 2833.37 2769.13 11.46 o 0 2 3 612.85 644.07 6.13 o 2 2 3 1633.14 1590.32 7.13 o 4 2 3 1401.39 1403.55 5.86 o 6 2 3 993.78 1010.76 9.20 o 8 2 3 38.39 31.35 3.92 o 10 2 3 154.78 157.13 5.19 o 12 2 3 1930.49 2021.36 14.81 o 14 2 3 1.95 3.41 2.59 o 16 2 3 134.29 133.10 11.13 o -15 3 3 93.99 104.77 11.16 o -13 3 3 117.83 113.63 8.75 o -11 3 3 17.92 18.70 4.22 o -9 3 3 1.14 4.27 1.97 o -7 3 3 45.25 45.55 3.15 o -5 3 3 472.95 455.29 6.14 o -3 3 3 323.69 338.59 4.82 o -1 3 3 241.08 249.80 3.34 o 1 3 3 80.48 71.28 2.77 o 3 3 3 77.49 70.10 2.61 o 5 3 3 460.15 444.81 5.31 o 7 3 3 120.92 128.84 4.07 o 9 3 3 3.83 7.24 2.95 o 11 3 3 56.24 47.25 4.98 o 13 3 3 0.18 3.45 3.09 o 15 3 3 10.55 4.93 4.89 o -14 4 3 14.51 19.05 8.53 o -12 4 3 9.27 7.85 3.48 o -10 4 3 62.42 65.85 5.47 o -8 4 3 451.96 472.92 12.06 o -6 4 3 206.96 189.63 4.70 o -4 4 3 1175.91 1168.34 10.39 o -2 4 3 508.40 482.35 7.02 o 0 4 3 150.55 151.00 6.52 o 2 4 3 158.12 148.59 4.42 o 4 4 3 1497.22 1512.88 12.34 o 6 4 3 25.56 21.51 2.88 o 8 4 3 238.03 221.30 6.62 o 10 4 3 424.36 422.00 10.88 o 12 4 3 345.93 360.80 10.25 o 14 4 3 45.68 37.10 7.09 o -11 5 3 200.61 219.41 9.50 o -9 5 3 590.87 610.37 11.58 o -7 5 3 195.09 186.89 2.74 o -5 5 3 182.41 172.79 7.38 o -3 5 3 1546.24 1611.52 17.96 o -1 5 3 293.89 290.24 6.63 o 1 5 3 84.26 76.17 4.61 o 3 5 3 1368.87 1435.21 17.69 o 5 5 3 164.14 163.05 6.84 o 7 5 3 0.94 3.89 2.70 o 9 5 3 324.70 306.25 6.13 o 11 5 3 116.64 119.66 8.79 o -8 6 3 0.50 1.57 4.29 o -6 6 3 94.00 83.04 6.52 o -4 6 3 37.14 33.80 4.65 o -2 6 3 67.12 63.98 5.40 o 0 6 3 14.67 9.24 3.02 o 2 6 3 0.13 2.01 3.25 o 4 6 3 2.84 3.54 2.92 o 6 6 3 31.24 39.98 5.71 o 8 6 3 9.90 5.10 4.26 o -1 7 3 50.53 48.33 10.97 o 1 7 3 61.47 55.70 10.65 o -16 0 4 200.03 194.96 4.45 o -14 0 4 573.79 598.82 15.54 o -12 0 4 1206.67 1224.35 13.98 o -10 0 4 808.39 788.02 10.23 o -8 0 4 4688.41 4683.28 44.52 o -6 0 4 3012.28 2897.12 6.31 o -4 0 4 6512.06 6457.74 20.23 o -2 0 4 4416.21 4245.67 17.88 o 0 0 4 35956.71 34846.02 35.69 o 2 0 4 313.59 294.17 2.68 o 4 0 4 1648.97 1675.92 6.14 o 6 0 4 8300.33 8391.93 13.31 o 8 0 4 1255.81 1247.32 10.55 o 10 0 4 1094.03 1121.79 9.91 o 12 0 4 3546.99 3606.56 40.87 o 14 0 4 188.00 196.40 11.93 o 16 0 4 247.51 243.92 4.33 o -17 1 4 35.53 33.49 9.44 o -15 1 4 182.40 169.32 9.38 o -13 1 4 283.18 283.05 6.51 o -11 1 4 0.31 1.46 1.54 o -9 1 4 3240.55 3221.39 20.83 o -7 1 4 18.60 14.33 1.63 o -5 1 4 46.13 45.92 2.18 o -3 1 4 5313.81 5394.52 10.78 o -1 1 4 2575.28 2510.94 5.77 o 1 1 4 5786.13 5828.21 11.16 o 3 1 4 4488.97 4590.27 31.09 o 5 1 4 63.61 54.83 1.90 o 7 1 4 373.25 361.08 3.99 o 9 1 4 268.22 280.14 4.62 o 11 1 4 4.29 6.57 1.94 o 13 1 4 522.06 496.81 5.24 o 15 1 4 0.09 3.11 3.05 o 17 1 4 199.87 210.24 10.56 o -16 2 4 77.72 62.01 11.62 o -14 2 4 361.14 355.09 11.23 o -12 2 4 2.32 4.15 3.32 o -10 2 4 42.11 34.57 3.53 o -8 2 4 1118.78 1137.18 6.89 o -6 2 4 14.19 16.76 1.93 o -4 2 4 388.82 402.30 2.39 o -2 2 4 2389.55 2411.44 20.47 o 0 2 4 52.51 51.28 2.10 o 2 2 4 925.31 945.05 4.82 o 4 2 4 260.81 277.74 3.42 o 6 2 4 334.36 328.00 3.57 o 8 2 4 1877.01 1971.81 20.71 o 10 2 4 1791.38 1865.82 12.66 o 12 2 4 268.46 268.72 7.35 o 14 2 4 4.80 6.08 2.98 o 16 2 4 23.92 16.62 7.10 o -15 3 4 558.81 595.95 19.23 o -13 3 4 1461.93 1499.51 15.68 o -11 3 4 1056.45 1115.47 16.94 o -9 3 4 1030.53 1038.09 10.59 o -7 3 4 1623.10 1638.03 16.84 o -5 3 4 93.78 87.25 3.35 o -3 3 4 2514.47 2613.27 33.23 o -1 3 4 2110.53 2057.22 22.41 o 1 3 4 956.40 1010.77 6.44 o 3 3 4 217.17 221.78 4.65 o 5 3 4 1597.46 1523.79 10.23 o 7 3 4 951.69 944.50 9.47 o 9 3 4 83.48 84.01 6.26 o 11 3 4 880.49 880.96 48.73 o 13 3 4 195.31 188.71 8.40 o 15 3 4 11.38 9.08 4.34 o -14 4 4 148.78 147.03 13.17 o -12 4 4 2.70 4.02 3.15 o -10 4 4 147.10 151.19 6.66 o -8 4 4 52.14 54.01 4.20 o -6 4 4 343.47 316.85 6.84 o -4 4 4 5.90 8.51 2.41 o -2 4 4 1448.50 1509.02 27.08 o 0 4 4 10.46 15.67 3.56 o 2 4 4 43.08 36.54 3.07 o 4 4 4 270.89 268.48 5.92 o 6 4 4 221.04 229.31 5.88 o 8 4 4 652.86 616.80 9.82 o 10 4 4 657.47 674.39 11.92 o 12 4 4 48.41 55.18 6.93 o 14 4 4 160.71 201.61 22.14 o -11 5 4 91.89 75.80 8.46 o -9 5 4 661.61 676.98 14.09 o -7 5 4 12.00 9.26 3.19 o -5 5 4 4.69 3.36 2.38 o -3 5 4 78.39 83.08 4.85 o -1 5 4 5.48 6.00 2.25 o 1 5 4 26.51 22.49 3.27 o 3 5 4 66.22 67.38 4.85 o 5 5 4 389.17 376.06 9.14 o 7 5 4 10.84 8.53 2.91 o 9 5 4 2.18 4.12 3.23 o 11 5 4 1.79 2.69 3.78 o -8 6 4 606.18 654.32 17.80 o -6 6 4 4.42 2.84 2.43 o -4 6 4 7.88 10.62 3.48 o -2 6 4 52.20 49.00 5.06 o 0 6 4 536.45 538.07 8.58 o 2 6 4 28.90 29.94 4.76 o 4 6 4 187.48 189.86 7.94 o 6 6 4 558.82 542.91 13.63 o 8 6 4 0.01 3.13 4.51 o -1 7 4 29.86 44.84 10.97 o -17 1 5 3.19 8.91 6.20 o -15 1 5 722.28 696.96 12.28 o -13 1 5 570.92 598.03 8.90 o -11 1 5 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