#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:54:57 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181118 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/98/2219831.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_2219831_Fobs loop_ _publ_author_name 'Wang, Li-Jin' _publ_section_title ; 2,2'-Dinitro-5,5'-dithiodibenzoic acid ; _journal_coeditor_code DN2385 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2051 _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 111.480 _cell_angle_beta 101.182 _cell_angle_gamma 90.572 _cell_length_a 7.8749 _cell_length_b 14.6948 _cell_length_c 15.1165 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.8378 _cod_data_source_file dn2385Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xb2356m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 234.02 _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 0 390.45 338.02 9.69 o 2 0 0 5898.11 6212.57 123.81 o 3 0 0 230.23 236.86 12.81 o 4 0 0 108.51 126.99 11.89 o 5 0 0 146.75 123.31 12.69 o 6 0 0 17.60 22.31 11.74 o 7 0 0 0.11 5.18 15.32 o 8 0 0 1.23 4.97 21.42 o 9 0 0 58.95 61.60 27.72 o -9 1 0 68.64 89.89 29.26 o -8 1 0 26.57 27.67 22.14 o -7 1 0 26.86 24.80 15.88 o -6 1 0 8.90 14.10 11.51 o -5 1 0 159.59 170.80 15.94 o -4 1 0 1.58 4.51 8.20 o -3 1 0 3097.76 3033.57 66.26 o -2 1 0 14125.19 14261.75 274.78 o 0 1 0 26.03 14.14 2.36 o 1 1 0 546.09 450.21 9.27 o 2 1 0 367.87 249.75 8.11 o 3 1 0 1693.92 1535.90 39.31 o 4 1 0 1208.56 1409.82 63.39 o 5 1 0 15.84 14.21 10.37 o 6 1 0 420.56 443.89 27.98 o 7 1 0 34.25 41.05 17.47 o 8 1 0 27.12 18.14 21.73 o 9 1 0 20.50 31.77 25.06 o -9 2 0 1.99 6.61 25.78 o -8 2 0 63.74 92.65 23.93 o -7 2 0 16.22 1.08 15.28 o -6 2 0 5.15 2.41 11.58 o -5 2 0 1113.49 1049.06 34.44 o -4 2 0 128.10 172.19 12.97 o -3 2 0 2873.53 -0.72 5.53 o -2 2 0 16835.34 16814.80 448.15 o -1 2 0 6948.17 6424.91 95.67 o 0 2 0 3692.88 3520.60 70.36 o 1 2 0 2091.75 2005.24 32.39 o 2 2 0 22.01 10.29 4.19 o 3 2 0 13.29 10.92 4.72 o 4 2 0 35.84 31.05 6.67 o 5 2 0 142.70 124.72 12.86 o 6 2 0 17.07 8.35 13.68 o 7 2 0 12.05 6.56 18.19 o 8 2 0 84.63 88.71 23.27 o 9 2 0 2.17 -2.97 26.96 o -8 3 0 0.30 -1.29 19.06 o -7 3 0 191.48 205.10 48.89 o -6 3 0 131.76 161.94 38.69 o -4 3 0 2776.80 3039.54 74.05 o -3 3 0 6140.18 6282.44 124.55 o -2 3 0 4536.21 4624.22 72.26 o -1 3 0 2033.28 1951.61 55.14 o 0 3 0 585.67 581.42 11.79 o 1 3 0 61.07 91.59 9.33 o 2 3 0 367.92 363.88 11.66 o 3 3 0 147.10 133.41 6.59 o 4 3 0 1711.62 1731.02 62.31 o 5 3 0 647.94 770.18 23.91 o 6 3 0 384.91 338.33 24.80 o 7 3 0 87.17 64.01 19.58 o 8 3 0 50.92 34.85 21.98 o -8 4 0 60.14 45.97 48.74 o -7 4 0 347.53 372.92 54.94 o -6 4 0 62.98 61.59 12.73 o -5 4 0 0.36 3.58 9.04 o -4 4 0 111.64 112.51 9.99 o -3 4 0 6815.82 7422.62 114.98 o -2 4 0 557.82 694.24 15.16 o -1 4 0 2302.10 2155.52 61.60 o 0 4 0 1429.52 1478.91 25.88 o 1 4 0 1813.90 1677.73 30.10 o 2 4 0 23.26 16.82 5.22 o 4 4 0 512.69 594.91 19.27 o 5 4 0 1268.55 1360.55 33.03 o 6 4 0 77.45 55.35 18.50 o 7 4 0 148.74 171.06 23.93 o 8 4 0 149.97 142.26 26.29 o -8 5 0 102.89 196.68 60.57 o -7 5 0 425.21 487.61 57.40 o -6 5 0 14.54 9.40 22.45 o -5 5 0 362.50 390.76 18.03 o -4 5 0 33.99 25.18 11.12 o -3 5 0 633.15 731.82 18.22 o -2 5 0 379.82 356.56 9.49 o -1 5 0 46.37 45.63 6.10 o 0 5 0 1415.26 1417.02 26.09 o 1 5 0 7619.00 7629.17 121.38 o 2 5 0 2981.68 3038.21 87.96 o 3 5 0 7305.65 7585.96 119.10 o 4 5 0 571.79 490.32 19.38 o 5 5 0 550.64 482.69 27.57 o 6 5 0 475.00 503.27 30.24 o 7 5 0 56.64 49.04 22.60 o 8 5 0 320.77 322.39 33.26 o -8 6 0 14.59 8.15 54.58 o -7 6 0 105.82 33.26 40.43 o -6 6 0 3.30 -0.81 23.14 o -5 6 0 601.36 633.15 48.99 o -4 6 0 216.81 209.44 31.88 o -3 6 0 27.48 28.41 5.80 o -2 6 0 487.99 430.78 29.52 o -1 6 0 786.19 927.01 50.76 o 0 6 0 171.13 226.36 12.47 o 1 6 0 6531.80 6908.02 89.46 o 2 6 0 347.64 347.27 14.64 o 3 6 0 419.27 440.89 17.13 o 4 6 0 6.30 5.09 8.76 o 5 6 0 358.35 406.88 20.89 o 6 6 0 290.65 270.81 20.50 o 7 6 0 55.18 66.82 21.22 o 8 6 0 25.58 8.25 26.34 o -8 7 0 15.68 -13.79 49.45 o -7 7 0 57.11 46.63 48.22 o -6 7 0 2.32 0.10 36.49 o -5 7 0 175.29 194.43 38.18 o -4 7 0 208.20 166.09 31.47 o -3 7 0 327.92 290.92 31.41 o -2 7 0 435.22 451.94 31.47 o -1 7 0 1725.48 1714.34 34.69 o 0 7 0 11.77 12.40 8.94 o 1 7 0 3525.60 3759.29 53.58 o 2 7 0 1468.19 1521.20 33.22 o 3 7 0 4004.57 3701.51 66.62 o 4 7 0 270.04 253.83 19.01 o 5 7 0 172.15 170.14 16.35 o 6 7 0 368.61 394.03 22.36 o 7 7 0 148.06 161.20 20.33 o -8 8 0 15.78 15.32 58.93 o -7 8 0 0.32 -3.95 44.74 o -6 8 0 1068.97 1004.01 76.10 o -5 8 0 29.84 20.70 33.51 o -4 8 0 11.55 9.17 27.67 o -3 8 0 326.11 306.61 33.00 o -2 8 0 572.47 557.35 38.74 o -1 8 0 1869.81 1913.34 39.36 o 0 8 0 778.52 735.70 24.09 o 1 8 0 1289.92 1246.65 25.07 o 2 8 0 1403.97 1286.69 30.96 o 3 8 0 808.36 750.22 25.10 o 4 8 0 12.79 6.04 11.36 o 5 8 0 484.41 589.93 27.54 o 6 8 0 153.77 162.92 20.27 o 7 8 0 112.28 122.46 24.70 o -8 9 0 17.82 30.34 57.75 o -7 9 0 13.06 2.66 53.19 o -6 9 0 17.08 3.07 40.59 o -5 9 0 127.90 89.07 38.43 o -4 9 0 38.54 43.05 30.08 o -3 9 0 39.13 54.06 27.01 o -2 9 0 610.45 593.69 38.64 o -1 9 0 43.22 45.87 17.83 o 0 9 0 1020.89 1022.48 28.71 o 1 9 0 47.66 50.83 9.51 o 2 9 0 4.45 5.77 9.70 o 3 9 0 290.91 313.67 18.00 o 4 9 0 478.61 476.72 24.07 o 5 9 0 76.03 46.63 15.65 o 6 9 0 159.35 153.56 21.14 o 7 9 0 23.02 14.41 20.96 o -7 10 0 126.16 140.93 57.86 o -6 10 0 73.98 88.09 48.58 o -5 10 0 12.55 9.41 27.55 o -4 10 0 18.46 43.97 30.90 o -3 10 0 1142.85 1200.29 59.60 o -2 10 0 438.62 384.86 35.41 o -1 10 0 1125.11 1017.95 190.76 o 0 10 0 725.54 679.37 89.71 o 1 10 0 390.85 367.49 22.67 o 2 10 0 80.63 73.60 13.18 o 3 10 0 18.36 13.21 12.53 o 4 10 0 466.32 394.74 22.89 o 5 10 0 38.93 15.64 16.29 o 6 10 0 2.47 6.57 20.03 o -7 11 0 13.66 -14.30 60.32 o -6 11 0 47.32 46.33 52.12 o -5 11 0 20.71 12.18 29.12 o -4 11 0 363.87 313.98 34.13 o -3 11 0 0.44 2.76 22.13 o -2 11 0 866.36 833.31 51.45 o -1 11 0 545.03 298.89 193.71 o 0 11 0 725.36 720.01 44.23 o 1 11 0 23.39 33.98 20.19 o 2 11 0 165.95 169.41 14.05 o 3 11 0 943.72 933.30 32.35 o 4 11 0 439.72 500.37 26.74 o 5 11 0 440.53 402.46 195.97 o 6 11 0 144.36 164.04 25.15 o -6 12 0 214.40 120.94 65.29 o -5 12 0 92.65 126.34 50.53 o -4 12 0 3.72 8.62 25.97 o -3 12 0 193.53 203.94 28.90 o -2 12 0 6.74 10.08 20.69 o -1 12 0 4.38 6.21 18.80 o 0 12 0 181.05 183.67 29.47 o 1 12 0 686.06 619.98 45.10 o 2 12 0 631.49 701.15 49.15 o 3 12 0 85.49 82.67 17.78 o 4 12 0 45.11 38.43 18.63 o 5 12 0 119.88 115.23 24.65 o -6 13 0 3.28 7.69 61.34 o -5 13 0 133.39 198.50 58.91 o -4 13 0 1.56 16.77 27.94 o -3 13 0 5.15 11.15 25.93 o -2 13 0 2.00 -0.53 21.89 o -1 13 0 149.24 140.67 30.29 o 0 13 0 23.96 16.40 23.11 o 1 13 0 946.55 878.67 55.14 o 2 13 0 60.26 65.29 29.26 o 3 13 0 6.57 3.48 31.21 o 4 13 0 217.29 243.57 40.79 o -5 14 0 31.87 46.38 62.42 o -4 14 0 0.18 2.53 29.53 o -3 14 0 40.94 34.80 29.58 o -2 14 0 21.13 29.11 25.38 o -1 14 0 85.37 111.72 34.95 o 0 14 0 106.31 110.03 32.23 o 1 14 0 222.99 258.08 38.54 o 2 14 0 140.79 153.84 37.15 o 3 14 0 178.14 233.22 45.76 o 4 14 0 7.70 0.46 35.67 o -4 15 0 81.93 105.17 40.13 o -3 15 0 86.14 64.40 45.38 o -2 15 0 167.88 169.68 38.90 o -1 15 0 1.61 1.08 30.44 o 0 15 0 114.03 84.40 33.67 o 1 15 0 1.93 16.04 34.74 o 2 15 0 114.78 93.58 35.15 o -2 16 0 9.98 20.75 40.59 o -1 16 0 10.71 19.37 39.05 o 0 16 0 0.18 -1.02 34.49 o 1 16 0 19.97 28.29 37.10 o -1 -16 1 81.37 98.29 36.90 o 0 -16 1 57.68 87.63 36.13 o 1 -16 1 54.68 46.53 34.64 o 2 -16 1 167.93 142.00 38.23 o 3 -16 1 73.09 48.51 36.11 o -3 -15 1 14.62 -1.18 34.59 o -2 -15 1 4.82 5.43 30.95 o -1 -15 1 15.11 6.10 29.67 o 0 -15 1 300.83 265.87 39.36 o 1 -15 1 9.83 21.27 29.83 o 2 -15 1 3.57 -1.13 29.01 o 3 -15 1 46.34 30.44 31.65 o 4 -15 1 46.38 36.78 34.73 o -4 -14 1 105.70 91.99 36.44 o -3 -14 1 681.70 695.92 55.50 o -2 -14 1 14.52 11.48 28.13 o -1 -14 1 1.57 5.18 24.91 o 0 -14 1 140.47 94.65 29.77 o 1 -14 1 10.39 2.77 25.62 o 2 -14 1 93.60 49.18 24.31 o 3 -14 1 7.38 -2.01 27.76 o 4 -14 1 11.05 11.40 31.26 o 5 -14 1 0.27 -2.51 57.34 o -5 -13 1 103.73 91.83 37.36 o -4 -13 1 61.60 38.28 24.56 o -3 -13 1 19.13 8.97 27.26 o -2 -13 1 151.50 127.65 30.24 o -1 -13 1 420.77 497.09 42.12 o 0 -13 1 9.05 2.05 21.32 o 1 -13 1 685.93 555.56 235.04 o 2 -13 1 575.88 491.07 35.61 o 3 -13 1 2.01 2.07 23.95 o 4 -13 1 45.98 24.58 28.37 o 5 -13 1 1.11 0.41 53.24 o 6 -13 1 2.52 1.28 59.34 o -5 -12 1 211.12 238.58 25.35 o -4 -12 1 218.01 199.24 27.46 o -3 -12 1 345.18 351.53 26.56 o -2 -12 1 4.19 -2.20 21.27 o -1 -12 1 0.08 0.46 20.75 o 0 -12 1 1048.73 964.09 51.40 o 1 -12 1 400.23 207.85 134.78 o 2 -12 1 703.75 690.80 113.56 o 3 -12 1 59.99 61.42 24.39 o 4 -12 1 656.80 624.65 41.52 o 5 -12 1 172.17 164.09 56.42 o 6 -12 1 6.51 14.91 53.71 o -6 -11 1 9.45 6.09 19.69 o -5 -11 1 94.22 101.52 20.80 o -4 -11 1 306.50 321.87 22.41 o -3 -11 1 33.73 29.24 18.11 o -2 -11 1 66.35 56.46 17.11 o -1 -11 1 27.26 34.80 20.70 o 0 -11 1 174.58 156.61 19.87 o 1 -11 1 106.19 82.83 19.60 o 2 -11 1 395.38 333.64 29.57 o 3 -11 1 877.99 862.47 112.23 o 4 -11 1 667.47 718.42 67.80 o 5 -11 1 276.91 179.98 52.01 o 6 -11 1 218.85 275.96 61.55 o 7 -11 1 43.98 66.31 62.93 o -7 -10 1 15.94 22.43 21.34 o -6 -10 1 223.22 287.44 24.86 o -5 -10 1 161.62 158.40 19.40 o -4 -10 1 450.66 463.97 24.42 o -3 -10 1 30.25 19.39 12.04 o -2 -10 1 284.61 215.94 131.91 o -1 -10 1 1733.93 1723.66 64.16 o 0 -10 1 245.26 221.77 20.24 o 1 -10 1 482.27 526.55 28.14 o 2 -10 1 11.47 19.29 16.50 o 3 -10 1 2550.44 2497.34 66.67 o 4 -10 1 14.15 17.80 22.35 o 5 -10 1 0.20 -6.51 40.74 o 6 -10 1 0.01 -8.71 48.02 o 7 -10 1 7.71 11.48 49.71 o -7 -9 1 25.27 28.50 19.42 o -6 -9 1 20.59 16.20 17.17 o -5 -9 1 84.43 83.46 15.62 o -4 -9 1 111.18 97.51 27.95 o -3 -9 1 1438.90 1434.91 36.09 o -2 -9 1 517.88 515.43 20.32 o -1 -9 1 974.60 951.61 62.56 o 0 -9 1 1438.42 1218.82 28.54 o 1 -9 1 1092.47 1228.31 39.30 o 2 -9 1 1661.42 1596.91 46.43 o 3 -9 1 2063.80 1916.50 55.51 o 4 -9 1 765.94 717.26 37.84 o 5 -9 1 335.44 358.23 33.58 o 6 -9 1 4.55 -2.97 39.05 o 7 -9 1 0.29 -1.43 47.51 o 8 -9 1 22.58 14.30 62.62 o -7 -8 1 32.57 9.24 16.93 o -6 -8 1 256.15 332.47 22.71 o -5 -8 1 10.30 0.13 11.85 o -4 -8 1 9.05 12.84 11.17 o -3 -8 1 694.09 748.55 23.91 o -2 -8 1 885.65 841.15 23.85 o -1 -8 1 292.71 314.39 21.61 o 0 -8 1 143.38 128.85 11.29 o 1 -8 1 674.73 788.09 21.11 o 2 -8 1 275.41 218.92 19.34 o 3 -8 1 690.42 718.38 87.84 o 4 -8 1 0.39 -2.23 18.90 o 5 -8 1 1.95 0.88 22.33 o 6 -8 1 4.81 3.13 39.46 o 7 -8 1 36.15 30.95 47.04 o 8 -8 1 0.01 -0.51 53.30 o -8 -7 1 0.30 -5.79 22.19 o -7 -7 1 33.09 38.64 21.47 o -6 -7 1 18.04 13.86 13.44 o -5 -7 1 3.26 1.28 11.87 o -4 -7 1 909.09 929.44 27.92 o -3 -7 1 1370.85 1372.32 36.41 o -2 -7 1 519.50 451.26 15.00 o -1 -7 1 12.90 13.21 7.87 o 0 -7 1 4410.80 4728.87 67.78 o 1 -7 1 26.46 15.53 7.53 o 2 -7 1 638.75 606.72 27.72 o 3 -7 1 480.43 405.62 20.00 o 4 -7 1 31.47 11.48 18.09 o 5 -7 1 0.03 3.13 20.93 o 6 -7 1 1.94 -1.54 35.97 o 7 -7 1 2.49 10.35 42.53 o 8 -7 1 30.02 7.99 56.32 o -8 -6 1 41.33 45.61 24.75 o -7 -6 1 15.81 15.73 19.78 o -6 -6 1 231.89 275.37 19.70 o -5 -6 1 442.08 406.56 68.52 o -4 -6 1 294.67 269.30 28.29 o -3 -6 1 1287.36 1257.51 29.53 o -2 -6 1 280.66 253.26 8.63 o -1 -6 1 10610.33 11156.98 139.00 o 0 -6 1 14645.55 14648.95 334.64 o 1 -6 1 280.03 218.19 10.06 o 2 -6 1 129.79 136.52 8.00 o 3 -6 1 1.80 3.06 6.09 o 4 -6 1 65.24 53.54 8.21 o 5 -6 1 123.00 119.96 24.83 o 6 -6 1 0.92 0.72 33.21 o 7 -6 1 89.97 99.21 48.63 o 8 -6 1 0.63 2.15 53.19 o -8 -5 1 1.53 -0.97 20.75 o -7 -5 1 49.47 35.00 19.73 o -6 -5 1 8.13 7.99 16.81 o -5 -5 1 495.56 589.82 21.75 o -4 -5 1 2002.24 2031.96 71.80 o -3 -5 1 40.01 42.52 8.07 o -2 -5 1 165.02 191.62 21.40 o -1 -5 1 3344.90 3378.41 45.94 o 0 -5 1 123.31 136.87 9.00 o 1 -5 1 397.61 404.54 11.76 o 2 -5 1 64.44 66.42 5.59 o 3 -5 1 3.85 13.64 6.61 o 4 -5 1 218.47 258.08 12.88 o 5 -5 1 120.25 141.56 17.57 o 6 -5 1 183.44 168.57 16.99 o 7 -5 1 177.50 173.57 45.40 o 8 -5 1 203.11 160.66 54.37 o -8 -4 1 3.36 3.48 21.11 o -7 -4 1 15.62 3.48 17.42 o -6 -4 1 373.42 437.23 30.08 o -5 -4 1 626.60 646.00 22.08 o -4 -4 1 47.58 55.96 8.59 o -3 -4 1 347.45 310.56 12.95 o -2 -4 1 1919.66 1916.80 39.97 o -1 -4 1 74.03 74.16 4.71 o 0 -4 1 0.66 1.41 4.11 o 1 -4 1 9.74 5.11 3.87 o 2 -4 1 30.97 33.63 6.10 o 3 -4 1 1214.21 1256.17 26.64 o 4 -4 1 336.73 287.34 14.81 o 5 -4 1 894.08 875.82 45.76 o 6 -4 1 432.62 571.55 52.07 o 7 -4 1 25.21 23.54 15.94 o 8 -4 1 137.02 185.41 58.83 o -9 -3 1 41.44 41.61 28.90 o -8 -3 1 12.15 14.50 20.09 o -7 -3 1 259.26 369.28 28.70 o -6 -3 1 688.26 737.12 35.51 o -5 -3 1 204.71 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