#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209262.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_2209262_Fobs loop_ _publ_author_name 'Boechat, N\'ubia' 'Lages, Adriana' 'Kover, W. Bruce' 'Wardell, Solange M. S. V.' 'Skakle, Janet M. S.' _publ_section_title ; 1-(4-Nitrobenzoyl)thiosemicarbazide monohydrate: a three-dimensional hydrogen-bonded framework structure ; _journal_coeditor_code LH2086 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2563 _journal_page_last o2565 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 75.968 _cell_angle_beta 85.112 _cell_angle_gamma 88.903 _cell_length_a 6.0621 _cell_length_b 7.3991 _cell_length_c 12.2661 _exptl_crystal_F_000 268.00 _reflns_d_resolution_high 0.7662 _[local]_cod_data_source_file lh2086Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pasl41' _shelx_refln_list_code 4 _shelx_f_calc_maximum 86.81 _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 1177.04 914.27 33.98 o 2 0 0 2471.58 2284.35 22.18 o 3 0 0 2.34 0.26 0.26 o 4 0 0 274.34 289.76 3.04 o 5 0 0 6.86 4.37 0.27 o 7 0 0 3.36 4.25 1.58 o -7 1 0 144.81 152.92 8.15 o -6 1 0 15.67 15.24 1.34 o -5 1 0 139.86 142.38 3.26 o -4 1 0 307.73 168.85 6.41 o -3 1 0 16.31 21.08 0.51 o -2 1 0 313.99 306.91 4.41 o -1 1 0 406.21 378.41 8.58 o 1 1 0 537.53 503.43 8.47 o 2 1 0 62.75 65.06 0.78 o 3 1 0 2.91 -0.28 0.28 o 4 1 0 44.11 43.63 0.83 o 5 1 0 2.38 1.77 0.34 o 6 1 0 4.05 2.36 0.34 o -7 2 0 190.78 211.12 11.18 o -6 2 0 87.73 82.49 3.19 o -5 2 0 130.00 133.19 3.47 o -4 2 0 404.40 409.55 5.63 o -3 2 0 2.16 2.31 0.19 o -2 2 0 221.94 231.01 2.64 o -1 2 0 392.25 426.11 9.94 o 0 2 0 7536.28 6869.49 60.67 o 1 2 0 3800.17 3513.56 23.84 o 2 2 0 53.86 48.67 0.82 o 3 2 0 1392.48 1523.98 14.35 o 4 2 0 310.14 291.83 4.17 o 5 2 0 25.04 19.20 0.79 o 6 2 0 326.12 305.95 7.54 o 7 2 0 176.41 188.05 6.21 o -7 3 0 93.49 95.19 3.66 o -6 3 0 48.13 52.79 2.35 o -5 3 0 297.16 297.12 9.45 o -4 3 0 18.94 14.07 0.48 o -3 3 0 212.72 210.57 2.94 o -2 3 0 692.65 712.91 10.16 o -1 3 0 392.70 368.91 3.57 o 0 3 0 799.00 786.95 6.50 o 1 3 0 56.31 57.10 1.32 o 2 3 0 516.33 524.72 10.49 o 3 3 0 0.02 1.13 0.49 o 4 3 0 51.67 51.92 1.16 o 5 3 0 143.22 132.33 2.72 o 6 3 0 25.03 19.29 1.78 o 7 3 0 36.35 41.58 3.39 o -7 4 0 154.93 159.56 8.24 o -6 4 0 0.15 2.17 2.11 o -5 4 0 70.61 67.14 1.58 o -4 4 0 34.91 30.45 0.72 o -3 4 0 34.18 29.63 0.92 o -2 4 0 15.78 16.50 0.59 o -1 4 0 680.97 725.13 14.40 o 0 4 0 677.77 643.09 6.17 o 1 4 0 160.51 167.78 2.53 o 2 4 0 486.17 475.96 8.22 o 3 4 0 227.96 259.30 5.08 o 4 4 0 98.53 95.51 1.73 o 5 4 0 1.40 4.80 1.00 o 6 4 0 101.04 88.46 3.85 o 7 4 0 1.54 1.58 1.86 o -6 5 0 48.33 48.72 3.58 o -5 5 0 17.82 18.20 0.82 o -4 5 0 373.42 375.02 6.83 o -3 5 0 0.97 0.65 0.39 o -2 5 0 67.10 61.82 1.25 o -1 5 0 596.67 614.87 8.18 o 0 5 0 58.09 53.21 1.35 o 1 5 0 372.96 384.01 5.51 o 2 5 0 239.03 240.02 4.50 o 3 5 0 139.32 135.42 2.76 o 4 5 0 178.41 179.36 3.53 o 5 5 0 72.19 63.96 2.57 o 6 5 0 38.40 33.98 2.16 o -6 6 0 110.90 110.17 7.63 o -5 6 0 3.40 1.68 0.91 o -4 6 0 159.21 154.35 3.07 o -3 6 0 55.82 58.47 1.64 o -2 6 0 55.31 60.31 2.63 o -1 6 0 114.70 126.31 4.09 o 0 6 0 307.79 321.17 5.33 o 1 6 0 45.43 45.81 1.58 o 2 6 0 18.27 17.52 1.51 o 3 6 0 140.12 136.90 2.82 o 4 6 0 1.11 1.88 1.15 o 5 6 0 2.73 2.55 1.68 o 6 6 0 14.83 10.39 3.10 o -5 7 0 94.99 100.40 10.10 o -4 7 0 2.24 0.79 0.72 o -3 7 0 239.95 251.73 6.74 o -2 7 0 34.44 31.97 1.60 o -1 7 0 8.61 7.35 1.11 o 0 7 0 305.43 322.65 6.94 o 1 7 0 11.59 12.92 1.43 o 2 7 0 64.00 67.34 2.67 o 3 7 0 67.60 67.37 2.41 o 4 7 0 22.86 22.12 2.36 o 5 7 0 21.76 23.28 2.45 o -4 8 0 61.26 52.11 4.26 o -3 8 0 5.44 5.84 1.36 o -2 8 0 37.21 40.60 3.18 o -1 8 0 2.67 1.68 1.37 o 0 8 0 28.77 29.10 2.27 o 1 8 0 44.23 45.49 2.80 o 2 8 0 5.93 5.84 3.70 o 3 8 0 115.89 104.02 5.25 o -2 9 0 49.07 36.35 4.35 o -1 9 0 24.45 21.51 2.21 o 0 9 0 1.32 -0.18 2.71 o 1 9 0 68.47 67.46 5.23 o 2 9 0 23.57 23.08 4.08 o -1 -9 1 193.86 190.78 13.73 o 0 -9 1 0.25 2.57 2.80 o 1 -9 1 2.42 4.90 4.08 o -3 -8 1 115.21 110.69 4.78 o -2 -8 1 29.18 33.27 2.61 o -1 -8 1 620.17 639.44 23.58 o 0 -8 1 1.81 4.12 2.62 o 1 -8 1 42.85 41.26 2.28 o 2 -8 1 1.01 1.43 1.03 o 3 -8 1 106.82 104.92 4.71 o -4 -7 1 125.34 108.24 3.83 o -3 -7 1 43.41 37.40 2.25 o -2 -7 1 124.50 128.48 4.15 o -1 -7 1 94.29 96.05 3.20 o 0 -7 1 119.77 119.56 5.74 o 1 -7 1 40.75 39.93 2.02 o 2 -7 1 24.61 25.49 1.46 o 3 -7 1 123.96 125.27 3.42 o 4 -7 1 8.41 10.17 1.23 o 5 -7 1 0.14 0.90 1.00 o -5 -6 1 0.01 1.84 4.44 o -4 -6 1 140.57 136.08 3.35 o -3 -6 1 177.98 185.85 3.68 o -2 -6 1 86.21 81.47 1.87 o -1 -6 1 172.90 182.14 3.54 o 0 -6 1 0.25 0.42 1.14 o 1 -6 1 5.43 4.54 0.88 o 2 -6 1 1.53 1.70 0.58 o 3 -6 1 28.85 28.43 0.93 o 4 -6 1 79.29 81.41 2.08 o 5 -6 1 108.44 100.43 7.18 o -6 -5 1 42.34 41.78 3.84 o -5 -5 1 25.26 28.07 3.22 o -4 -5 1 0.18 -0.08 0.81 o -3 -5 1 351.58 354.23 5.90 o -2 -5 1 32.61 32.05 0.97 o -1 -5 1 425.89 447.65 5.62 o 0 -5 1 159.57 157.21 2.85 o 1 -5 1 242.50 259.61 4.28 o 2 -5 1 117.06 114.13 2.80 o 3 -5 1 120.76 120.15 2.16 o 4 -5 1 159.57 153.29 3.30 o 5 -5 1 38.57 38.28 1.57 o 6 -5 1 2.64 1.99 1.72 o -6 -4 1 27.43 26.78 3.75 o -5 -4 1 17.75 18.98 1.15 o -4 -4 1 272.02 285.56 4.84 o -3 -4 1 1.22 0.85 0.57 o -2 -4 1 361.51 368.27 4.03 o -1 -4 1 749.37 784.73 12.72 o 0 -4 1 26.44 25.05 0.94 o 1 -4 1 19.70 25.54 1.00 o 2 -4 1 7.91 10.31 0.47 o 3 -4 1 532.39 529.88 6.53 o 4 -4 1 45.06 46.72 1.00 o 5 -4 1 132.18 129.90 4.05 o 6 -4 1 2.57 1.97 0.79 o -7 -3 1 70.61 68.48 4.41 o -6 -3 1 62.24 52.35 2.44 o -5 -3 1 130.18 134.42 2.55 o -4 -3 1 61.22 64.91 1.47 o -3 -3 1 14.06 11.16 0.69 o -2 -3 1 1079.87 1037.11 8.72 o -1 -3 1 140.88 142.37 2.63 o 0 -3 1 717.77 714.80 7.63 o 1 -3 1 625.27 605.70 6.89 o 2 -3 1 95.49 109.11 1.69 o 3 -3 1 98.79 89.15 1.66 o 4 -3 1 238.75 235.95 5.66 o 5 -3 1 26.60 24.50 0.78 o 6 -3 1 23.96 27.60 1.63 o 7 -3 1 69.47 72.22 4.51 o -7 -2 1 136.75 114.94 8.05 o -6 -2 1 0.27 2.15 0.70 o -5 -2 1 0.85 0.67 0.45 o -4 -2 1 388.45 397.87 5.62 o -3 -2 1 498.25 493.11 6.18 o -2 -2 1 18.36 13.51 0.48 o -1 -2 1 5376.05 5002.27 47.32 o 0 -2 1 767.75 817.28 8.22 o 1 -2 1 101.06 91.54 1.18 o 2 -2 1 178.76 173.78 2.03 o 3 -2 1 524.92 473.97 5.83 o 4 -2 1 11.65 8.16 0.45 o 5 -2 1 38.33 36.16 1.05 o 6 -2 1 121.38 120.23 4.40 o 7 -2 1 0.08 4.71 1.65 o -6 -1 1 267.55 253.68 6.57 o -5 -1 1 42.45 44.71 1.34 o -4 -1 1 38.75 49.67 0.91 o -3 -1 1 223.94 230.47 2.26 o -2 -1 1 44.61 45.83 0.70 o -1 -1 1 1506.59 1359.95 9.56 o 0 -1 1 161.09 52.16 7.42 o 1 -1 1 841.15 767.42 10.28 o 2 -1 1 836.15 771.76 8.62 o 3 -1 1 58.76 73.14 1.30 o 4 -1 1 13.02 9.57 0.36 o 5 -1 1 121.61 124.96 2.24 o 6 -1 1 32.95 32.09 2.11 o 7 -1 1 0.10 -1.07 1.47 o -7 0 1 431.08 441.00 19.54 o -6 0 1 46.35 46.42 2.96 o -5 0 1 152.85 79.05 2.71 o -4 0 1 1333.37 1425.07 19.92 o -3 0 1 341.64 330.83 5.64 o -2 0 1 693.43 667.22 7.67 o -1 0 1 1741.90 1505.45 43.73 o 1 0 1 471.84 404.17 5.46 o 2 0 1 205.15 178.28 1.83 o 3 0 1 1364.50 1443.54 11.32 o 4 0 1 313.29 300.74 4.61 o 5 0 1 13.16 13.49 0.71 o 6 0 1 659.71 674.00 17.64 o 7 0 1 22.58 28.94 2.75 o -7 1 1 7.68 5.08 1.71 o -6 1 1 172.69 184.32 5.61 o -5 1 1 82.46 77.55 2.97 o -4 1 1 25.52 33.11 1.12 o -3 1 1 475.93 491.50 9.61 o -2 1 1 109.95 126.33 6.68 o -1 1 1 1314.12 1216.61 17.02 o 1 1 1 379.06 371.59 13.28 o 2 1 1 0.04 0.41 0.22 o 3 1 1 465.75 460.14 5.40 o 4 1 1 0.66 0.27 0.53 o 5 1 1 48.65 41.71 0.91 o 6 1 1 153.34 146.53 4.52 o 7 1 1 16.35 21.48 3.96 o -7 2 1 17.47 14.35 2.13 o -6 2 1 93.04 89.32 3.04 o -5 2 1 47.66 50.33 2.12 o -4 2 1 15.16 28.35 1.61 o -3 2 1 1856.14 1917.47 39.81 o -2 2 1 69.08 57.24 1.12 o 0 2 1 293.96 277.95 3.40 o 1 2 1 3153.81 2786.43 21.50 o 2 2 1 148.51 177.92 1.96 o 3 2 1 1378.53 1448.09 16.14 o 4 2 1 21.95 14.92 0.69 o 5 2 1 0.05 0.86 0.57 o 6 2 1 108.32 95.24 2.95 o 7 2 1 19.34 19.75 3.41 o -7 3 1 9.46 14.23 1.80 o -6 3 1 16.25 14.27 3.96 o -5 3 1 501.28 519.96 13.16 o -4 3 1 39.67 37.35 0.95 o -3 3 1 4.49 6.22 0.38 o -2 3 1 470.94 473.39 5.46 o -1 3 1 39.39 46.68 1.24 o 0 3 1 221.04 230.25 2.34 o 1 3 1 192.59 180.04 2.27 o 2 3 1 9.90 5.62 0.71 o 3 3 1 111.84 112.99 1.93 o 4 3 1 7.52 9.13 0.65 o 5 3 1 91.94 76.96 1.79 o 6 3 1 99.26 85.62 2.99 o 7 3 1 37.07 35.58 3.00 o -7 4 1 43.83 47.98 2.81 o -6 4 1 0.00 1.77 2.74 o -5 4 1 208.03 205.79 6.29 o -4 4 1 7.17 6.00 0.38 o -3 4 1 262.98 282.24 3.96 o -2 4 1 0.10 1.79 0.38 o -1 4 1 2275.62 2411.02 34.27 o 0 4 1 504.68 543.70 7.04 o 1 4 1 335.75 350.28 3.67 o 2 4 1 1414.38 1554.27 19.65 o 3 4 1 19.84 14.42 1.04 o 4 4 1 98.79 88.62 1.85 o 5 4 1 434.99 409.55 7.41 o 6 4 1 39.75 50.27 2.88 o 7 4 1 10.85 9.97 2.25 o -6 5 1 149.41 156.51 7.80 o -5 5 1 22.33 19.22 0.77 o -4 5 1 376.03 396.06 8.41 o -3 5 1 64.51 67.08 1.65 o -2 5 1 10.51 10.68 0.62 o -1 5 1 404.55 402.22 5.12 o 0 5 1 43.01 48.69 1.40 o 1 5 1 54.67 59.31 1.54 o 2 5 1 113.87 107.13 2.13 o 3 5 1 15.67 13.98 1.10 o 4 5 1 69.14 67.83 1.90 o 5 5 1 7.92 4.87 1.68 o 6 5 1 7.44 3.23 1.44 o -6 6 1 34.48 38.30 3.39 o -5 6 1 14.40 13.82 1.56 o -4 6 1 17.15 14.88 0.76 o -3 6 1 30.86 32.17 1.32 o -2 6 1 207.97 214.49 3.58 o -1 6 1 27.39 22.10 1.28 o 0 6 1 23.39 26.89 1.29 o 1 6 1 10.87 13.58 1.21 o 2 6 1 359.10 393.82 11.14 o 3 6 1 83.04 80.71 2.28 o 4 6 1 17.98 13.83 1.23 o 5 6 1 159.38 148.80 8.60 o 6 6 1 0.20 -2.73 2.73 o -5 7 1 104.00 110.08 6.61 o -4 7 1 41.47 41.43 4.05 o -3 7 1 101.95 96.92 3.62 o -2 7 1 129.44 134.01 3.41 o -1 7 1 15.15 15.68 1.14 o 0 7 1 207.23 226.87 4.76 o 1 7 1 131.32 139.79 5.12 o 2 7 1 1.06 2.04 1.20 o 3 7 1 250.81 253.47 5.66 o 4 7 1 48.96 48.30 2.85 o 5 7 1 16.70 12.89 2.28 o -4 8 1 63.35 64.04 3.85 o -3 8 1 72.00 72.28 3.08 o -2 8 1 138.87 133.08 6.32 o -1 8 1 74.90 73.55 3.19 o 0 8 1 3.63 4.12 1.58 o 1 8 1 10.99 10.06 3.03 o 2 8 1 3.92 6.05 2.06 o 3 8 1 4.12 5.02 2.03 o 4 8 1 1.16 2.86 3.06 o -2 9 1 19.82 19.78 2.24 o -1 9 1 36.35 34.56 3.15 o 0 9 1 31.11 37.26 5.91 o 1 9 1 13.78 18.08 2.58 o 2 9 1 22.41 20.52 5.67 o -3 -8 2 105.90 99.65 5.30 o -2 -8 2 133.12 123.04 5.18 o -1 -8 2 112.26 112.42 5.16 o 0 -8 2 0.64 2.44 1.76 o 1 -8 2 220.70 216.63 10.41 o 2 -8 2 180.39 166.31 9.16 o 3 -8 2 53.72 54.91 3.13 o -4 -7 2 245.79 229.34 7.69 o -3 -7 2 0.06 0.02 1.29 o -2 -7 2 381.85 388.79 9.38 o -1 -7 2 2.66 1.69 0.91 o 0 -7 2 11.80 14.66 1.77 o 1 -7 2 16.83 14.58 1.46 o 2 -7 2 167.83 161.39 4.05 o 3 -7 2 21.04 19.94 1.43 o 4 -7 2 59.97 57.94 2.76 o -5 -6 2 27.76 29.67 2.29 o -4 -6 2 95.87 84.85 3.70 o -3 -6 2 84.04 86.20 2.64 o -2 -6 2 957.63 1011.61 13.94 o -1 -6 2 12.30 14.13 0.86 o 0 -6 2 24.08 26.42 1.26 o 1 -6 2 65.70 71.62 2.07 o 2 -6 2 407.43 426.76 8.29 o 3 -6 2 0.92 1.64 0.54 o 4 -6 2 15.35 10.35 0.76 o 5 -6 2 106.84 105.77 4.48 o -6 -5 2 60.99 75.74 5.14 o -5 -5 2 85.49 87.33 5.80 o -4 -5 2 12.42 11.11 1.44 o -3 -5 2 344.81 353.35 6.07 o -2 -5 2 239.16 251.47 4.50 o -1 -5 2 74.78 80.62 1.91 o 0 -5 2 221.06 217.40 4.28 o 1 -5 2 11.12 9.56 0.85 o 2 -5 2 1.56 1.24 0.39 o 3 -5 2 311.86 325.46 5.31 o 4 -5 2 5.66 5.93 0.54 o 5 -5 2 43.40 47.39 1.79 o 6 -5 2 215.67 219.06 14.89 o -6 -4 2 24.94 22.42 1.82 o -5 -4 2 159.95 161.74 3.83 o -4 -4 2 225.78 232.26 5.63 o -3 -4 2 3.63 4.31 0.63 o -2 -4 2 729.14 753.76 7.67 o -1 -4 2 1.67 2.23 0.38 o 0 -4 2 40.75 40.46 1.12 o 1 -4 2 48.04 54.70 1.19 o 2 -4 2 11.01 10.95 0.41 o 3 -4 2 38.73 37.96 0.84 o 4 -4 2 118.63 121.05 2.73 o 5 -4 2 1.52 0.84 0.66 o 6 -4 2 0.03 0.05 0.70 o -7 -3 2 52.88 49.28 3.23 o -6 -3 2 19.23 22.08 1.49 o -5 -3 2 10.75 10.49 0.87 o -4 -3 2 180.03 184.18 3.36 o -3 -3 2 10.38 10.51 0.59 o -2 -3 2 811.61 815.13 7.64 o -1 -3 2 46.91 45.33 0.76 o 0 -3 2 110.62 126.60 2.27 o 1 -3 2 428.48 402.54 4.37 o 2 -3 2 97.77 85.54 1.24 o 3 -3 2 18.86 22.93 0.60 o 4 -3 2 375.06 374.72 5.98 o 5 -3 2 38.93 39.87 1.06 o 6 -3 2 0.12 0.00 0.38 o 7 -3 2 328.40 331.45 13.06 o -7 -2 2 3.07 2.84 0.77 o -6 -2 2 2.87 2.97 0.56 o -5 -2 2 489.42 532.19 8.31 o -4 -2 2 4.41 3.34 0.49 o -3 -2 2 35.41 38.71 1.04 o -2 -2 2 6.18 13.08 0.44 o -1 -2 2 115.43 108.49 1.44 o 0 -2 2 14.23 16.92 0.53 o 1 -2 2 68.75 71.32 1.00 o 2 -2 2 1460.75 1436.76 17.82 o 3 -2 2 231.12 225.28 2.33 o 4 -2 2 16.87 16.16 0.53 o 5 -2 2 92.27 96.07 1.97 o 6 -2 2 74.47 73.29 1.92 o 7 -2 2 21.52 20.39 2.82 o -6 -1 2 78.59 80.04 2.20 o -5 -1 2 0.99 1.00 0.41 o -4 -1 2 24.72 23.99 0.56 o -3 -1 2 388.25 382.48 5.17 o -2 -1 2 575.88 596.46 5.44 o -1 -1 2 1329.03 1231.31 12.20 o 0 -1 2 182.76 215.40 3.90 o 1 -1 2 20.66 18.69 0.38 o 2 -1 2 230.21 218.62 2.33 o 3 -1 2 29.16 24.83 0.48 o 4 -1 2 210.88 212.17 3.26 o 5 -1 2 160.98 174.63 3.59 o 6 -1 2 128.43 138.35 2.86 o 7 -1 2 0.72 -0.50 1.34 o -7 0 2 53.30 59.58 4.39 o -6 0 2 5.30 2.07 2.48 o -4 0 2 693.42 670.91 9.20 o -3 0 2 35.84 36.15 1.18 o -2 0 2 1793.77 1749.10 23.46 o -1 0 2 3774.22 3572.08 199.49 o 0 0 2 0.09 -0.11 0.11 o 1 0 2 41.21 47.64 0.90 o 2 0 2 3064.55 2861.32 26.83 o 3 0 2 3.56 0.95 0.23 o 4 0 2 10.17 9.27 0.41 o 5 0 2 1.36 1.63 0.34 o 6 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