#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214822.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_2214822_Fobs loop_ _publ_author_name 'Brito, Iv\'an' 'Mundaca, Aldo' 'C\'ardenas, Alejandro' 'L\'opez-Rodr\'iguez, Mat\'ias' 'Vargas, Danitza' _publ_section_title ; 5,5'-Dinitro-2,2'-dithiodipyridine ; _journal_coeditor_code OM2142 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3351 _journal_page_last o3352 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.839 _cell_angle_gamma 90.000 _cell_length_a 5.2610 _cell_length_b 6.0440 _cell_length_c 18.8070 _exptl_crystal_F_000 316.00 _reflns_d_resolution_high 0.7690 _[local]_cod_data_source_file om2142Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ditiobis5nitropiridina' _shelx_refln_list_code 4 _shelx_f_calc_maximum 50.59 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 595.75 536.82 19.84 o 4 0 0 446.65 426.22 31.68 o 6 0 0 28.15 42.47 5.26 o 1 1 0 0.47 2.00 2.23 o 2 1 0 334.72 337.53 7.64 o 3 1 0 299.69 271.91 8.25 o 4 1 0 7.73 49.81 7.10 o 5 1 0 7.32 25.34 4.34 o 6 1 0 0.02 8.53 2.86 o 1 2 0 974.01 1122.41 49.79 o 2 2 0 55.62 65.50 2.37 o 3 2 0 98.98 167.45 11.99 o 4 2 0 525.77 534.86 13.81 o 5 2 0 11.22 11.36 0.68 o 6 2 0 0.81 2.55 0.93 o 1 3 0 768.53 896.87 39.86 o 2 3 0 55.70 66.79 2.47 o 3 3 0 731.20 786.19 32.71 o 4 3 0 68.96 183.50 24.63 o 5 3 0 31.77 32.78 1.69 o 6 3 0 39.71 58.29 5.81 o 0 4 0 16.85 19.92 1.92 o 1 4 0 62.55 192.86 44.99 o 2 4 0 0.01 9.65 3.03 o 3 4 0 393.27 442.04 16.45 o 4 4 0 7.76 19.09 1.74 o 5 4 0 72.36 79.77 7.02 o 1 5 0 67.39 104.82 6.39 o 2 5 0 29.91 33.61 2.85 o 3 5 0 186.70 203.05 8.11 o 4 5 0 2.87 12.81 3.03 o 0 6 0 189.37 223.88 15.80 o 1 6 0 69.05 72.24 4.14 o 2 6 0 188.03 209.37 9.79 o 3 6 0 24.85 48.35 21.11 o 4 6 0 28.01 32.03 4.66 o 1 7 0 0.01 4.93 1.51 o 2 7 0 19.11 20.46 2.19 o 3 7 0 0.08 2.48 3.21 o -1 0 1 1136.40 1096.79 78.00 o 3 0 1 1614.72 1579.50 69.88 o 5 0 1 190.91 189.77 16.17 o -6 1 1 13.91 17.75 1.77 o -5 1 1 4.03 7.86 2.92 o -4 1 1 385.07 389.35 11.87 o -3 1 1 1.80 164.32 17.50 o -2 1 1 6.75 15.30 1.87 o -1 1 1 427.93 422.93 12.00 o 0 1 1 222.99 232.58 8.48 o 1 1 1 898.15 837.58 23.41 o 2 1 1 160.92 175.72 4.67 o 3 1 1 201.23 254.88 8.06 o 4 1 1 167.83 179.98 5.58 o 5 1 1 43.78 47.86 3.17 o 6 1 1 109.04 127.32 7.13 o -6 2 1 2.33 4.37 1.19 o -5 2 1 105.20 109.09 3.57 o -4 2 1 59.08 127.77 18.67 o -3 2 1 560.35 550.53 13.57 o -2 2 1 72.17 72.79 2.52 o -1 2 1 232.26 237.32 15.61 o 0 2 1 1901.85 1844.82 114.49 o 1 2 1 38.60 57.98 4.83 o 2 2 1 19.49 19.02 1.42 o 3 2 1 396.31 403.36 9.86 o 4 2 1 173.08 218.29 15.10 o 5 2 1 8.46 78.54 19.72 o 6 2 1 11.17 24.99 3.32 o -6 3 1 163.59 154.01 10.00 o -5 3 1 78.17 77.23 2.94 o -4 3 1 814.05 826.75 27.94 o -3 3 1 14.19 69.51 38.70 o -2 3 1 65.50 76.57 2.85 o -1 3 1 731.98 840.20 37.69 o 1 3 1 21.29 39.64 7.93 o 2 3 1 116.01 118.64 4.35 o 3 3 1 0.21 14.90 16.75 o 4 3 1 110.90 156.85 14.30 o 5 3 1 1.33 6.12 2.07 o 6 3 1 130.91 120.53 10.91 o -5 4 1 23.41 24.11 2.77 o -4 4 1 71.58 70.88 3.09 o -3 4 1 242.14 275.19 19.39 o -2 4 1 585.15 659.01 21.77 o -1 4 1 1118.85 1150.68 46.85 o 0 4 1 182.77 210.25 16.82 o 1 4 1 0.15 8.86 2.56 o 2 4 1 11.96 26.31 10.00 o 3 4 1 258.30 297.90 19.50 o 4 4 1 0.09 2.75 1.08 o 5 4 1 11.36 12.30 1.34 o -4 5 1 83.35 92.36 4.06 o -3 5 1 0.02 16.96 8.82 o -2 5 1 90.28 102.16 5.25 o -1 5 1 227.93 248.23 13.20 o 0 5 1 134.98 146.09 11.80 o 1 5 1 179.31 210.85 15.76 o 2 5 1 9.43 35.97 36.67 o 3 5 1 10.34 11.73 4.65 o 4 5 1 72.54 86.39 4.70 o -4 6 1 16.71 16.56 1.93 o -3 6 1 29.58 37.93 2.19 o -2 6 1 120.86 148.23 7.70 o -1 6 1 104.62 111.85 5.78 o 0 6 1 31.09 46.91 6.50 o 1 6 1 12.42 15.15 1.67 o 2 6 1 126.22 129.79 8.14 o 3 6 1 482.24 510.41 23.97 o 4 6 1 9.36 14.77 2.44 o -3 7 1 0.03 15.95 10.50 o -2 7 1 22.36 27.22 3.46 o -1 7 1 84.50 88.60 9.32 o 0 7 1 2.00 10.01 3.94 o 1 7 1 84.13 90.54 11.34 o 2 7 1 0.01 -0.95 1.18 o 3 7 1 97.94 86.91 9.73 o -6 0 2 197.37 186.03 12.80 o -4 0 2 1.73 4.32 0.77 o -2 0 2 25.79 29.17 1.63 o 2 0 2 2559.23 2355.83 146.64 o 4 0 2 187.53 189.57 8.97 o 6 0 2 141.21 151.42 10.50 o -6 1 2 63.59 52.91 3.03 o -5 1 2 127.39 118.40 4.83 o -4 1 2 27.04 107.19 9.60 o -3 1 2 1118.87 1060.42 33.10 o -2 1 2 134.59 274.11 57.39 o -1 1 2 1418.65 1472.49 91.35 o 0 1 2 52.66 56.16 1.71 o 1 1 2 92.36 101.11 3.03 o 2 1 2 118.45 122.67 6.01 o 3 1 2 46.22 53.55 6.11 o 4 1 2 52.33 65.62 4.75 o 5 1 2 47.84 50.09 2.77 o 6 1 2 51.19 48.21 4.76 o -6 2 2 8.94 11.34 1.61 o -5 2 2 0.29 14.24 3.18 o -4 2 2 230.58 240.05 6.40 o -3 2 2 272.72 299.69 23.34 o -2 2 2 13.35 35.77 16.82 o -1 2 2 175.57 186.58 6.52 o 0 2 2 506.93 537.47 19.83 o 1 2 2 94.62 116.08 4.48 o 3 2 2 1.41 50.76 33.64 o 4 2 2 3.69 14.41 6.73 o 5 2 2 401.13 413.39 15.57 o 6 2 2 94.75 105.98 6.31 o -5 3 2 3.97 13.05 3.85 o -4 3 2 44.61 174.84 21.31 o -3 3 2 1134.02 1124.65 40.89 o -2 3 2 163.34 166.50 6.08 o 0 3 2 1127.77 1228.23 76.52 o 1 3 2 3.48 6.18 0.69 o 2 3 2 215.73 257.23 9.88 o 3 3 2 262.92 280.13 21.69 o 4 3 2 31.62 38.33 2.83 o 5 3 2 3.75 4.42 0.95 o -5 4 2 45.14 41.41 4.15 o -4 4 2 130.08 127.40 3.74 o -3 4 2 43.19 64.18 9.81 o -2 4 2 381.45 460.78 27.23 o -1 4 2 86.37 131.71 13.60 o 0 4 2 891.58 1030.25 46.01 o 1 4 2 218.63 239.63 11.40 o 2 4 2 289.29 306.58 11.81 o 3 4 2 279.33 333.00 27.74 o 4 4 2 15.16 18.18 0.83 o 5 4 2 9.58 14.28 1.49 o -4 5 2 66.06 67.99 7.81 o -3 5 2 58.14 63.99 2.97 o -2 5 2 80.02 87.49 6.70 o -1 5 2 138.83 126.87 10.03 o 0 5 2 2.05 6.54 2.39 o 1 5 2 123.95 159.66 12.66 o 2 5 2 485.08 518.97 43.00 o 3 5 2 167.81 174.47 11.61 o 4 5 2 69.58 77.58 3.52 o -4 6 2 111.62 106.53 12.87 o -3 6 2 55.04 58.62 2.70 o -2 6 2 7.86 24.60 4.34 o -1 6 2 11.72 24.42 8.45 o 0 6 2 110.03 134.86 9.71 o 1 6 2 5.54 6.42 1.88 o 2 6 2 45.18 44.92 2.91 o 3 6 2 1.70 11.56 11.11 o 4 6 2 29.99 32.81 5.41 o -3 7 2 1.87 4.32 2.12 o -2 7 2 59.66 61.41 3.43 o -1 7 2 106.71 108.74 8.41 o 0 7 2 2.50 3.59 1.61 o 1 7 2 2.58 4.62 1.86 o 2 7 2 55.19 61.20 7.34 o 3 7 2 21.77 22.26 2.34 o -5 0 3 18.93 19.64 2.44 o -3 0 3 398.03 415.67 19.16 o -1 0 3 177.23 169.32 6.48 o 1 0 3 15.86 14.22 0.60 o 3 0 3 746.31 722.18 26.18 o 5 0 3 97.28 119.91 9.53 o -6 1 3 1.70 11.47 4.71 o -5 1 3 38.71 60.30 4.15 o -4 1 3 520.54 522.02 20.73 o -3 1 3 31.98 41.25 20.89 o -2 1 3 994.13 1063.08 40.82 o 0 1 3 1113.54 1008.62 62.51 o 1 1 3 95.15 90.63 2.45 o 3 1 3 38.93 60.16 13.69 o 4 1 3 215.97 216.30 6.13 o 5 1 3 27.22 29.90 2.07 o 6 1 3 158.09 164.71 7.48 o -6 2 3 3.64 3.45 1.10 o -5 2 3 101.66 100.08 2.96 o -4 2 3 2.95 30.55 7.60 o -3 2 3 127.16 138.95 11.03 o -2 2 3 379.21 410.16 10.75 o -1 2 3 172.78 175.19 5.17 o 0 2 3 202.41 184.34 5.97 o 1 2 3 5.04 5.52 0.68 o 2 2 3 803.65 1274.03 81.52 o 3 2 3 967.11 898.04 25.30 o 4 2 3 63.78 67.28 2.53 o 5 2 3 306.92 330.08 12.59 o 6 2 3 29.75 57.46 5.61 o -5 3 3 3.65 3.97 0.60 o -4 3 3 20.89 38.31 8.84 o -3 3 3 10.53 199.01 49.00 o -2 3 3 8.32 14.63 5.80 o -1 3 3 110.85 115.41 12.02 o 1 3 3 52.02 49.50 2.07 o 2 3 3 252.70 267.03 10.18 o 3 3 3 488.25 543.27 20.03 o 4 3 3 8.48 7.59 1.92 o 5 3 3 22.74 27.40 1.42 o -5 4 3 39.41 35.61 2.68 o -4 4 3 8.21 25.02 6.00 o -3 4 3 96.60 91.70 3.30 o -2 4 3 110.85 141.92 15.24 o -1 4 3 317.07 320.08 14.76 o 0 4 3 600.54 612.25 27.45 o 1 4 3 27.04 25.44 1.66 o 2 4 3 3.21 4.12 0.93 o 3 4 3 567.83 566.52 21.12 o 4 4 3 42.18 40.33 2.22 o 5 4 3 57.46 59.04 2.64 o -4 5 3 164.32 163.04 14.11 o -3 5 3 0.01 6.22 1.65 o -2 5 3 41.63 50.02 2.92 o -1 5 3 131.39 119.69 9.29 o 0 5 3 286.93 274.72 20.29 o 1 5 3 855.17 945.83 69.45 o 2 5 3 9.21 13.50 2.65 o 4 5 3 30.15 40.86 3.75 o -4 6 3 31.87 32.82 6.07 o -3 6 3 5.39 10.75 2.46 o -2 6 3 60.26 60.51 2.82 o -1 6 3 17.80 23.44 2.50 o 0 6 3 87.51 76.48 5.80 o 1 6 3 1.75 -0.27 1.08 o 2 6 3 92.90 94.85 7.22 o 3 6 3 3.84 0.83 1.50 o 4 6 3 16.99 19.08 2.11 o -3 7 3 263.93 242.93 23.07 o -2 7 3 27.48 32.91 6.01 o -1 7 3 22.77 23.05 6.18 o 0 7 3 74.49 74.12 6.48 o 1 7 3 30.16 26.62 2.22 o 2 7 3 24.15 24.56 2.32 o -4 0 4 304.47 300.03 29.60 o -2 0 4 533.61 483.11 15.32 o 0 0 4 655.57 633.39 28.18 o 2 0 4 471.68 446.48 14.15 o 4 0 4 1.65 0.83 0.47 o 6 0 4 55.85 57.63 5.27 o -6 1 4 3.85 6.69 1.43 o -5 1 4 144.36 143.73 7.06 o -4 1 4 29.94 119.79 10.07 o -3 1 4 57.02 62.26 1.86 o -2 1 4 16.74 23.15 0.67 o 1 1 4 809.36 788.49 20.06 o 2 1 4 5.27 475.59 35.08 o 3 1 4 998.31 1008.06 28.18 o 4 1 4 104.74 126.16 7.74 o 5 1 4 1.53 1.84 0.88 o 6 1 4 0.78 2.18 0.82 o -6 2 4 3.27 7.94 2.40 o -5 2 4 85.16 89.63 12.76 o -4 2 4 505.52 486.90 12.72 o -3 2 4 29.45 34.22 2.67 o -2 2 4 203.90 223.67 6.89 o 0 2 4 795.52 780.50 25.14 o 1 2 4 282.40 331.83 16.08 o 2 2 4 296.90 252.05 9.36 o 3 2 4 0.29 9.64 12.62 o 4 2 4 37.01 34.45 1.69 o 5 2 4 42.41 58.26 10.11 o 6 2 4 160.41 163.49 10.31 o -5 3 4 79.15 78.78 3.46 o -4 3 4 363.24 337.32 14.18 o -3 3 4 51.97 52.31 1.98 o -2 3 4 215.14 208.10 6.93 o -1 3 4 68.01 54.69 1.85 o 0 3 4 514.08 501.19 18.33 o 1 3 4 24.58 32.71 1.99 o 2 3 4 220.93 231.73 11.76 o 3 3 4 421.97 406.69 15.13 o 4 3 4 85.61 87.56 4.57 o 5 3 4 37.10 39.81 1.99 o -5 4 4 2.98 7.87 5.48 o -4 4 4 254.29 242.32 8.08 o -3 4 4 2.59 11.05 3.02 o -2 4 4 137.64 136.75 5.21 o -1 4 4 4.37 37.12 20.78 o 0 4 4 160.12 156.67 7.35 o 1 4 4 116.64 115.91 6.44 o 2 4 4 384.29 403.31 21.12 o 3 4 4 28.65 25.01 1.31 o 4 4 4 4.25 6.62 0.73 o 5 4 4 2.36 2.39 1.25 o -4 5 4 1.55 2.56 1.08 o -3 5 4 35.30 36.94 1.55 o -2 5 4 32.80 38.90 3.14 o -1 5 4 176.05 167.77 14.17 o 0 5 4 21.78 19.36 2.14 o 1 5 4 257.19 227.35 19.12 o 2 5 4 580.62 614.94 51.79 o 3 5 4 13.28 13.27 1.97 o 4 5 4 207.66 205.22 10.27 o -4 6 4 39.07 36.52 4.51 o -3 6 4 38.90 33.56 2.14 o -2 6 4 23.90 27.13 4.39 o -1 6 4 7.07 8.11 3.56 o 0 6 4 2.94 15.97 2.70 o 1 6 4 69.40 68.87 5.37 o 2 6 4 1.92 3.55 1.91 o 3 6 4 117.17 106.40 8.63 o 4 6 4 2.50 2.62 2.00 o -2 7 4 92.14 84.88 7.17 o -1 7 4 78.63 71.95 5.96 o 0 7 4 14.17 25.45 3.50 o 1 7 4 17.85 26.84 3.65 o 2 7 4 0.94 -0.27 1.07 o -5 0 5 128.78 127.29 9.22 o -3 0 5 40.70 37.97 1.64 o -1 0 5 840.96 773.57 34.41 o 1 0 5 8.05 8.66 0.47 o 3 0 5 1033.34 949.71 24.20 o 5 0 5 33.41 39.55 4.40 o -6 1 5 1.48 -0.56 0.99 o -5 1 5 27.82 41.32 4.58 o -4 1 5 450.73 430.10 12.06 o -3 1 5 39.73 36.67 1.09 o -2 1 5 51.87 41.24 1.23 o 2 1 5 1227.27 1206.07 43.43 o 3 1 5 150.04 160.61 4.40 o 4 1 5 390.36 389.09 10.10 o 5 1 5 21.77 39.67 25.57 o 6 1 5 17.86 19.58 1.77 o -6 2 5 0.82 0.77 0.81 o -5 2 5 337.46 323.84 15.32 o -4 2 5 79.77 151.03 14.97 o -3 2 5 1.44 2.95 0.65 o -2 2 5 365.11 374.94 24.12 o 0 2 5 23.91 16.49 0.63 o 1 2 5 59.96 72.94 2.49 o 2 2 5 130.38 143.67 3.88 o 3 2 5 111.65 103.65 2.90 o 4 2 5 8.32 7.78 1.32 o 5 2 5 315.41 292.47 19.78 o 6 2 5 0.62 4.11 1.84 o -4 3 5 20.62 59.24 19.55 o -3 3 5 681.79 632.39 26.50 o -2 3 5 272.29 259.00 8.32 o -1 3 5 80.18 68.76 2.12 o 0 3 5 30.92 32.89 1.53 o 1 3 5 31.84 28.78 1.56 o 2 3 5 533.16 545.59 19.91 o 3 3 5 22.39 18.77 0.86 o 4 3 5 88.43 80.16 3.69 o 5 3 5 1.54 2.55 1.72 o -5 4 5 108.72 97.97 5.95 o -4 4 5 29.83 63.28 9.72 o -3 4 5 72.10 76.98 3.44 o -2 4 5 90.95 88.60 8.47 o -1 4 5 307.72 297.82 9.73 o 0 4 5 28.74 29.19 1.26 o 1 4 5 148.28 144.61 7.17 o 2 4 5 6.64 11.79 3.58 o 3 4 5 91.67 93.42 5.86 o 4 4 5 0.44 1.53 0.86 o 5 4 5 63.97 55.28 2.93 o -4 5 5 2.46 3.57 1.24 o -3 5 5 18.18 25.95 1.45 o -2 5 5 296.95 271.68 16.24 o -1 5 5 87.02 95.78 10.89 o 0 5 5 21.88 27.66 2.83 o 1 5 5 33.71 29.01 3.12 o 3 5 5 1.67 1.74 1.29 o 4 5 5 6.62 21.09 9.91 o -4 6 5 37.91 42.81 7.89 o -3 6 5 0.00 0.33 1.55 o -2 6 5 223.62 204.57 9.79 o -1 6 5 41.53 35.01 2.23 o 0 6 5 222.53 189.88 8.95 o 1 6 5 1.71 6.52 1.78 o 3 6 5 4.64 10.02 2.31 o 4 6 5 35.63 30.53 4.02 o -2 7 5 51.13 50.96 10.20 o -1 7 5 7.06 9.03 4.51 o 0 7 5 0.11 1.21 1.51 o 1 7 5 40.23 41.39 4.01 o -6 0 6 102.39 96.11 8.01 o -4 0 6 283.42 269.44 11.55 o -2 0 6 41.43 35.82 1.80 o 0 0 6 720.96 702.77 31.21 o 2 0 6 203.96 191.73 6.27 o 4 0 6 57.78 53.05 2.23 o 6 0 6 108.16 114.32 9.48 o -6 1 6 15.26 12.13 2.89 o -5 1 6 51.70 56.87 4.71 o -4 1 6 166.68 200.96 12.64 o -3 1 6 0.67 0.62 0.27 o -2 1 6 0.01 -0.21 0.21 o -1 1 6 3.46 7.49 0.54 o 0 1 6 8.49 16.16 1.38 o 3 1 6 5.54 5.74 0.47 o 4 1 6 339.08 345.24 9.08 o 5 1 6 556.90 558.83 25.39 o 6 1 6 1.21 0.82 1.07 o -6 2 6 4.82 4.66 1.32 o -5 2 6 22.84 53.63 31.03 o -4 2 6 505.06 493.67 20.72 o -3 2 6 18.57 25.61 0.92 o -1 2 6 404.27 442.12 27.90 o 0 2 6 46.66 56.80 1.96 o 1 2 6 108.18 113.63 4.42 o 2 2 6 39.73 21.96 0.78 o 3 2 6 9.85 15.05 0.56 o 4 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