#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:08:24 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/48/2204871.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_2204871_Fobs loop_ _publ_author_name 'Xu, Liang-Zhong' 'Xu, Hai-Zhen' 'Yang, Shuang-Hua' 'Li, Chun-Li' 'Zhou, Kai' _publ_section_title ; 1,2-Bis(1,3-dithiolan-2-ylidene)hydrazine ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o31 _journal_page_last o32 _journal_volume 61 _journal_year 2005 _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 106.712 _cell_angle_gamma 90.000 _cell_length_a 6.2997 _cell_length_b 7.7369 _cell_length_c 10.3864 _exptl_crystal_F_000 244.00 _reflns_d_resolution_high 0.7998 _cod_data_source_file cv6424Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 041002D in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 92.35 _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 0 372.91 316.40 6.63 o 4 0 0 3099.75 2909.46 51.90 o 6 0 0 318.10 314.91 7.36 o 1 1 0 0.05 0.29 0.13 o 2 1 0 5072.35 4708.50 134.31 o 3 1 0 313.43 311.34 4.46 o 4 1 0 124.35 95.81 1.96 o 5 1 0 0.31 0.01 0.51 o 6 1 0 305.35 279.57 4.76 o 7 1 0 1.86 1.47 0.99 o 0 2 0 3449.16 3091.79 128.58 o 1 2 0 9.11 12.80 0.37 o 2 2 0 2.68 -0.19 0.19 o 3 2 0 474.20 465.31 5.52 o 4 2 0 1419.16 1267.40 23.43 o 5 2 0 35.39 28.94 1.15 o 6 2 0 76.01 78.05 2.08 o 7 2 0 31.42 31.26 1.58 o 1 3 0 24.97 29.68 0.65 o 2 3 0 3956.57 3750.02 69.73 o 3 3 0 17.23 22.49 0.72 o 4 3 0 367.71 353.48 5.28 o 5 3 0 99.53 84.49 2.02 o 6 3 0 369.62 373.53 6.00 o 7 3 0 0.39 1.55 1.24 o 0 4 0 3156.97 3059.06 50.41 o 1 4 0 287.20 356.20 4.72 o 2 4 0 346.12 331.48 3.68 o 3 4 0 225.26 212.78 2.94 o 4 4 0 972.61 928.95 14.40 o 5 4 0 2.64 4.50 0.92 o 6 4 0 85.02 105.69 2.98 o 1 5 0 106.17 106.63 1.97 o 2 5 0 823.75 764.75 9.60 o 3 5 0 3.93 3.45 0.71 o 4 5 0 18.70 24.98 1.56 o 5 5 0 12.69 10.02 1.44 o 6 5 0 171.68 186.79 5.27 o 0 6 0 354.41 336.02 6.80 o 1 6 0 158.99 166.84 2.83 o 2 6 0 0.06 0.68 0.64 o 3 6 0 84.91 72.50 2.08 o 4 6 0 77.37 82.82 2.96 o 5 6 0 2.43 -1.16 1.16 o 1 7 0 181.37 160.90 3.54 o 2 7 0 574.79 568.37 9.11 o 3 7 0 25.33 20.90 1.44 o 4 7 0 21.73 27.91 1.96 o 5 7 0 67.19 69.96 4.53 o 0 8 0 104.03 92.02 3.08 o 1 8 0 0.34 0.04 0.70 o 2 8 0 0.56 0.61 0.94 o 3 8 0 46.47 43.23 2.33 o 4 8 0 31.99 38.38 3.09 o 1 9 0 24.96 28.12 2.22 o 2 9 0 5.09 4.85 1.51 o -7 0 1 79.99 62.12 2.91 o -5 0 1 95.52 99.68 3.05 o -3 0 1 400.48 459.85 8.89 o -1 0 1 42.28 85.04 2.55 o 1 0 1 1295.49 1269.33 31.35 o 3 0 1 122.28 108.47 3.50 o 5 0 1 1.92 1.58 0.81 o 7 0 1 7.80 7.96 1.61 o -7 1 1 31.58 40.12 1.97 o -6 1 1 1.44 -0.22 0.67 o -5 1 1 599.64 563.41 8.04 o -4 1 1 5.48 3.27 0.53 o -3 1 1 175.65 159.01 2.97 o -2 1 1 8.48 6.68 0.38 o -1 1 1 4111.59 3664.89 49.74 o 0 1 1 123.57 126.82 1.92 o 1 1 1 33.18 33.31 0.59 o 2 1 1 43.98 52.01 0.90 o 3 1 1 274.16 234.91 3.01 o 4 1 1 199.09 192.28 3.21 o 5 1 1 18.03 14.67 0.97 o 6 1 1 5.48 5.36 0.88 o 7 1 1 11.37 11.67 1.29 o -7 2 1 63.48 54.17 2.67 o -6 2 1 3.01 7.29 1.12 o -5 2 1 172.05 170.59 3.14 o -4 2 1 1.97 1.45 0.53 o -3 2 1 1021.73 1100.77 12.30 o -2 2 1 891.98 958.03 13.94 o -1 2 1 66.61 64.51 1.24 o 0 2 1 1121.69 1233.14 19.43 o 1 2 1 2044.98 1996.34 38.40 o 2 2 1 312.58 336.38 4.03 o 3 2 1 44.37 34.04 1.55 o 4 2 1 0.03 0.54 0.57 o 5 2 1 21.04 21.94 1.09 o 6 2 1 62.76 65.32 1.93 o 7 2 1 0.16 -0.26 1.09 o -7 3 1 17.99 21.31 2.08 o -6 3 1 25.43 22.22 1.53 o -5 3 1 158.06 141.18 2.78 o -4 3 1 0.89 5.16 0.94 o -3 3 1 6.44 5.34 0.45 o -2 3 1 505.58 550.48 8.05 o -1 3 1 215.47 245.96 4.37 o 0 3 1 134.62 131.96 1.96 o 1 3 1 40.48 28.57 0.78 o 2 3 1 438.03 494.83 5.81 o 3 3 1 169.40 142.11 2.12 o 4 3 1 114.30 130.63 2.50 o 5 3 1 2.94 1.79 0.81 o 6 3 1 0.05 0.19 0.81 o -7 4 1 60.38 58.85 2.92 o -6 4 1 4.31 6.64 1.33 o -5 4 1 19.52 20.11 1.50 o -4 4 1 124.30 142.24 3.81 o -3 4 1 110.36 111.26 2.29 o -2 4 1 113.12 136.20 2.21 o -1 4 1 55.29 47.57 1.76 o 0 4 1 16.54 12.88 0.60 o 1 4 1 306.90 290.28 3.58 o 2 4 1 169.11 186.48 2.56 o 3 4 1 17.46 19.39 0.74 o 4 4 1 26.86 29.77 1.03 o 5 4 1 16.21 17.43 2.48 o 6 4 1 31.48 39.51 4.17 o -6 5 1 46.74 44.77 2.46 o -5 5 1 31.40 29.73 1.91 o -4 5 1 6.31 2.05 0.91 o -3 5 1 106.32 108.84 2.41 o -2 5 1 208.96 226.08 3.98 o -1 5 1 327.38 318.91 4.46 o 0 5 1 3.44 1.38 0.42 o 1 5 1 0.66 1.56 0.84 o 2 5 1 66.54 60.83 1.42 o 3 5 1 63.02 56.05 1.86 o 4 5 1 70.00 87.91 1.99 o 5 5 1 0.24 -0.27 0.95 o 6 5 1 25.35 26.35 2.93 o -6 6 1 1.50 -0.28 1.65 o -5 6 1 51.69 54.00 2.53 o -4 6 1 132.81 135.35 4.79 o -3 6 1 248.80 226.42 4.20 o -2 6 1 9.42 8.28 0.87 o -1 6 1 200.39 204.49 3.84 o 0 6 1 215.45 212.62 5.20 o 1 6 1 215.30 201.90 3.84 o 2 6 1 339.39 341.51 5.83 o 3 6 1 22.72 18.12 1.19 o 4 6 1 28.58 29.59 1.28 o 5 6 1 56.41 56.60 3.88 o -5 7 1 8.81 5.94 2.54 o -4 7 1 19.39 16.16 1.71 o -3 7 1 2.50 1.34 0.86 o -2 7 1 84.94 87.83 2.37 o -1 7 1 0.08 0.99 0.76 o 0 7 1 159.98 142.48 3.16 o 1 7 1 48.28 45.56 1.67 o 2 7 1 41.35 35.08 1.55 o 3 7 1 1.08 -0.53 0.84 o 4 7 1 95.50 117.69 3.76 o 5 7 1 0.62 -1.70 1.98 o -4 8 1 27.08 32.11 2.32 o -3 8 1 31.87 24.77 4.43 o -2 8 1 10.26 8.30 1.18 o -1 8 1 68.01 68.34 2.20 o 0 8 1 74.36 68.65 2.18 o 1 8 1 26.62 31.93 1.60 o 2 8 1 0.24 1.20 0.98 o 3 8 1 8.81 6.52 1.16 o 4 8 1 13.97 15.68 2.86 o -2 9 1 35.14 46.55 4.06 o -1 9 1 30.30 27.57 3.01 o 0 9 1 47.06 48.66 2.73 o 1 9 1 29.58 27.23 2.67 o 2 9 1 38.57 37.79 1.99 o -6 0 2 199.81 202.23 7.44 o -4 0 2 551.62 571.59 11.03 o -2 0 2 3086.33 2658.52 46.23 o 0 0 2 722.92 860.55 18.13 o 2 0 2 1694.90 1820.02 41.73 o 4 0 2 877.80 805.85 15.39 o 6 0 2 133.18 110.61 3.70 o -7 1 2 14.02 17.79 1.92 o -6 1 2 41.56 38.21 2.05 o -5 1 2 30.78 33.42 2.74 o -4 1 2 1240.85 1139.37 20.81 o -3 1 2 25.95 32.63 1.32 o -2 1 2 9.05 4.26 0.46 o -1 1 2 1899.50 1973.92 34.28 o 0 1 2 8527.90 8875.21 142.39 o 1 1 2 537.95 606.71 6.80 o 2 1 2 167.97 151.21 2.02 o 3 1 2 0.43 -0.01 0.30 o 4 1 2 765.81 740.89 10.46 o 5 1 2 142.87 139.26 2.76 o 6 1 2 184.83 179.15 4.11 o 7 1 2 0.86 0.66 1.49 o -7 2 2 0.00 -1.14 1.14 o -6 2 2 111.89 119.51 3.69 o -5 2 2 68.61 70.65 2.55 o -4 2 2 109.53 104.10 2.93 o -3 2 2 8.13 5.59 0.46 o -2 2 2 2594.36 2548.99 41.85 o -1 2 2 147.24 133.67 1.91 o 0 2 2 483.86 510.39 5.76 o 1 2 2 549.63 588.68 6.66 o 2 2 2 1592.75 1652.52 18.16 o 3 2 2 11.13 10.29 1.59 o 4 2 2 332.34 299.58 4.61 o 5 2 2 20.23 14.50 0.97 o 6 2 2 123.05 115.55 3.14 o -7 3 2 59.04 67.27 3.02 o -6 3 2 0.32 0.51 1.06 o -5 3 2 2.85 4.56 1.02 o -4 3 2 514.36 476.30 9.56 o -3 3 2 641.75 675.48 9.86 o -2 3 2 68.94 74.67 1.90 o -1 3 2 426.17 510.08 9.12 o 0 3 2 1246.54 1263.38 15.45 o 1 3 2 141.47 196.55 2.53 o 2 3 2 713.10 709.99 8.15 o 3 3 2 213.44 197.18 2.77 o 4 3 2 690.36 677.12 9.35 o 5 3 2 10.36 7.56 1.55 o 6 3 2 141.67 158.31 4.47 o -7 4 2 9.92 16.39 2.10 o -6 4 2 188.01 188.70 5.15 o -5 4 2 21.15 27.74 1.67 o -4 4 2 1.66 0.56 0.78 o -3 4 2 11.90 10.70 0.79 o -2 4 2 530.70 477.64 7.25 o -1 4 2 254.74 267.97 4.36 o 0 4 2 392.03 443.85 5.22 o 1 4 2 4.26 2.63 0.35 o 2 4 2 992.47 984.00 11.18 o 3 4 2 126.46 138.79 2.19 o 4 4 2 245.29 242.95 4.02 o 5 4 2 34.96 24.81 1.89 o 6 4 2 92.98 101.49 3.77 o -6 5 2 2.42 2.72 1.31 o -5 5 2 18.90 21.35 5.84 o -4 5 2 134.71 131.70 3.81 o -3 5 2 286.86 279.37 4.82 o -2 5 2 46.86 52.91 1.52 o -1 5 2 0.04 0.85 0.50 o 0 5 2 478.89 467.57 7.25 o 1 5 2 707.53 734.47 9.49 o 2 5 2 328.91 334.96 4.82 o 3 5 2 3.93 2.95 0.70 o 4 5 2 85.15 87.91 2.39 o 5 5 2 27.18 23.38 4.56 o 6 5 2 53.18 71.12 4.67 o -6 6 2 21.75 32.23 2.23 o -5 6 2 96.20 101.59 3.59 o -4 6 2 0.04 1.09 1.00 o -3 6 2 39.62 36.94 1.46 o -2 6 2 348.17 340.87 5.78 o -1 6 2 354.73 315.03 5.40 o 0 6 2 1.79 1.32 0.61 o 1 6 2 122.43 126.02 2.79 o 2 6 2 226.38 225.43 4.22 o 3 6 2 9.61 9.79 1.19 o 4 6 2 30.07 33.14 2.03 o 5 6 2 17.67 20.84 4.05 o -5 7 2 0.83 3.38 2.47 o -4 7 2 26.82 30.97 1.96 o -3 7 2 93.94 88.63 2.75 o -2 7 2 147.82 139.22 3.71 o -1 7 2 7.72 8.20 0.99 o 0 7 2 65.28 56.23 1.83 o 1 7 2 70.14 68.53 2.04 o 2 7 2 52.40 57.70 1.95 o 3 7 2 40.93 43.14 2.26 o 4 7 2 7.00 9.89 2.61 o -4 8 2 11.35 8.89 1.69 o -3 8 2 26.78 32.12 1.87 o -2 8 2 70.78 75.03 2.38 o -1 8 2 142.42 136.53 3.30 o 0 8 2 32.65 26.81 1.50 o 1 8 2 0.26 1.74 0.91 o 2 8 2 20.77 20.51 1.92 o 3 8 2 118.18 125.77 4.10 o -2 9 2 2.40 1.58 1.20 o -1 9 2 1.91 1.15 1.12 o 0 9 2 10.58 8.22 1.32 o 1 9 2 4.88 2.17 1.65 o 2 9 2 16.27 12.52 1.84 o -7 0 3 29.83 32.58 3.24 o -5 0 3 1356.09 1301.72 33.95 o -3 0 3 181.39 145.68 4.79 o -1 0 3 4038.38 4416.47 156.25 o 1 0 3 680.40 630.22 12.27 o 3 0 3 540.65 514.79 8.97 o 5 0 3 135.61 117.15 3.54 o -7 1 3 358.73 365.44 8.65 o -6 1 3 20.73 18.75 1.37 o -5 1 3 20.08 23.01 1.76 o -4 1 3 166.82 176.70 4.21 o -3 1 3 3171.52 2947.93 72.83 o -2 1 3 0.49 0.53 0.34 o -1 1 3 959.49 1162.23 16.80 o 0 1 3 3010.19 3527.43 50.78 o 1 1 3 2516.00 2625.21 32.77 o 2 1 3 47.30 45.45 0.90 o 3 1 3 1209.29 1112.23 14.71 o 4 1 3 26.26 23.72 1.05 o 5 1 3 231.33 218.00 4.52 o 6 1 3 26.75 29.41 1.81 o -7 2 3 12.10 12.61 1.98 o -6 2 3 2.66 5.77 2.00 o -5 2 3 1197.08 1113.38 33.40 o -4 2 3 3.32 5.38 0.58 o -3 2 3 91.05 112.78 2.16 o -2 2 3 29.81 38.52 1.03 o -1 2 3 5144.76 5215.88 95.57 o 0 2 3 226.60 299.52 4.03 o 1 2 3 573.20 551.82 6.33 o 2 2 3 0.54 1.12 0.63 o 3 2 3 1423.35 1422.72 15.91 o 4 2 3 4.63 3.24 0.63 o 5 2 3 276.70 281.00 5.50 o 6 2 3 0.12 1.36 1.08 o -7 3 3 172.39 165.86 4.98 o -6 3 3 8.50 10.11 1.42 o -5 3 3 8.90 14.58 2.17 o -4 3 3 25.64 27.23 1.07 o -3 3 3 1531.00 1535.44 21.48 o -2 3 3 212.89 230.99 3.80 o -1 3 3 687.71 769.09 8.67 o 0 3 3 14.44 20.40 0.86 o 1 3 3 1971.73 2098.15 22.99 o 2 3 3 29.52 25.78 0.76 o 3 3 3 189.05 176.96 2.59 o 4 3 3 7.50 4.74 0.89 o 5 3 3 62.90 55.62 2.08 o 6 3 3 26.77 34.33 1.89 o -7 4 3 12.85 21.63 2.96 o -6 4 3 16.41 13.48 1.61 o -5 4 3 277.49 267.62 6.32 o -4 4 3 165.24 133.31 3.70 o -3 4 3 64.96 62.85 1.65 o -2 4 3 316.03 360.03 4.90 o -1 4 3 1489.51 1498.35 16.58 o 0 4 3 0.00 1.32 0.40 o 1 4 3 251.86 237.60 3.11 o 2 4 3 171.54 168.13 2.45 o 3 4 3 294.14 281.91 4.31 o 4 4 3 43.74 56.72 2.03 o 5 4 3 60.10 79.30 3.08 o 6 4 3 6.45 1.15 1.52 o -6 5 3 20.18 17.80 1.87 o -5 5 3 6.00 9.70 1.38 o -4 5 3 186.49 180.92 4.69 o -3 5 3 692.18 635.50 9.69 o -2 5 3 26.11 21.93 1.07 o -1 5 3 0.31 0.53 0.43 o 0 5 3 281.50 285.28 4.79 o 1 5 3 1014.41 947.33 12.07 o 2 5 3 179.91 169.66 2.86 o 3 5 3 39.52 42.47 1.60 o 4 5 3 124.25 100.06 3.92 o 5 5 3 133.06 138.14 4.46 o -6 6 3 17.79 9.43 1.73 o -5 6 3 219.08 214.79 5.73 o -4 6 3 2.20 0.47 1.25 o -3 6 3 12.07 11.07 2.86 o -2 6 3 4.07 6.01 2.85 o -1 6 3 464.34 420.77 6.87 o 0 6 3 8.94 5.05 0.80 o 1 6 3 142.77 145.19 3.05 o 2 6 3 33.78 26.02 1.65 o 3 6 3 158.84 162.75 4.34 o 4 6 3 21.10 31.70 2.09 o 5 6 3 62.24 87.98 3.59 o -5 7 3 25.14 29.78 2.50 o -4 7 3 14.27 13.91 1.73 o -3 7 3 212.06 194.67 4.00 o -2 7 3 4.86 3.65 0.95 o -1 7 3 17.33 17.02 1.21 o 0 7 3 61.02 63.37 1.99 o 1 7 3 78.76 79.95 2.28 o 2 7 3 10.43 13.87 3.37 o 3 7 3 8.74 12.66 1.58 o 4 7 3 7.61 4.66 1.52 o -4 8 3 4.71 2.37 1.54 o -3 8 3 7.27 8.71 1.31 o -2 8 3 175.24 183.54 4.01 o -1 8 3 51.56 49.97 1.94 o 0 8 3 11.58 10.65 1.80 o 1 8 3 0.01 0.03 1.13 o 2 8 3 101.08 99.55 3.52 o 3 8 3 38.76 52.24 2.68 o -2 9 3 1.50 0.22 1.23 o -1 9 3 0.81 1.63 1.14 o 0 9 3 26.85 28.97 2.32 o 1 9 3 55.82 63.36 2.94 o -6 0 4 0.97 1.41 1.46 o -4 0 4 0.12 0.46 0.85 o -2 0 4 11.16 13.66 1.06 o 0 0 4 144.20 146.13 2.99 o 2 0 4 4.77 6.26 0.65 o 4 0 4 33.26 37.80 1.81 o 6 0 4 10.52 7.22 2.24 o -7 1 4 0.63 -1.36 1.36 o -6 1 4 7.25 1.82 1.37 o -5 1 4 152.97 158.32 4.22 o -4 1 4 30.42 22.26 1.27 o -3 1 4 77.30 82.26 2.28 o -2 1 4 84.34 69.65 1.86 o -1 1 4 6.91 9.25 0.42 o 0 1 4 34.77 49.97 2.97 o 1 1 4 560.15 583.96 9.00 o 2 1 4 46.08 51.13 1.13 o 3 1 4 30.83 32.08 0.90 o 4 1 4 171.02 164.39 3.58 o 5 1 4 7.10 7.52 1.42 o 6 1 4 10.38 10.37 1.76 o -7 2 4 15.77 23.83 1.81 o -6 2 4 5.50 3.09 2.05 o -5 2 4 89.23 88.14 2.90 o -4 2 4 8.26 8.85 0.72 o -3 2 4 27.39 34.99 1.47 o -2 2 4 112.93 141.04 3.18 o -1 2 4 100.72 109.24 2.16 o 0 2 4 202.31 190.48 2.75 o 1 2 4 249.72 279.65 3.46 o 2 2 4 7.93 9.13 0.61 o 3 2 4 3.93 2.56 0.53 o 4 2 4 118.46 122.17 5.57 o 5 2 4 41.84 42.43 1.84 o 6 2 4 32.80 31.87 2.34 o -7 3 4 0.00 1.63 1.39 o -6 3 4 3.83 4.30 1.18 o -5 3 4 0.07 0.82 0.90 o -4 3 4 0.64 0.82 0.54 o -3 3 4 20.77 24.22 1.00 o -2 3 4 60.73 83.74 1.75 o -1 3 4 11.80 8.08 0.69 o 0 3 4 442.39 511.65 5.98 o 1 3 4 20.30 23.39 0.67 o 2 3 4 0.57 0.97 0.45 o 3 3 4 49.56 57.44 1.50 o 4 3 4 18.07 15.14 1.83 o 5 3 4 14.99 15.98 1.42 o 6 3 4 0.36 -1.49 1.49 o -7 4 4 39.11 49.08 2.72 o -6 4 4 3.06 2.31 1.94 o -5 4 4 20.65 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