#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:00:44 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180941 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/21/2202125.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_2202125_Fobs loop_ _publ_author_name 'Cheng, Xin-Guo' 'Li, Yi-Zhi' 'Fu, Xing-Guo' 'Cao, Lei' 'Hu, Zhi-De' _publ_section_title ; 3-Carbazoyl-5-methylpyridazin-6(1H)-one ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o601 _journal_page_last o602 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.300 _cell_angle_gamma 90.000 _cell_length_a 7.3590 _cell_length_b 10.2610 _cell_length_c 10.0050 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file ob6228Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' OB6228 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 112.50 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 981.46 1003.95 6.20 o 2 0 0 282.48 304.96 3.86 o 3 0 0 132.40 126.19 2.90 o 4 0 0 14.19 9.53 0.65 o 5 0 0 191.93 213.61 2.47 o 6 0 0 36.86 36.72 1.55 o 7 0 0 26.69 24.92 2.22 o 8 0 0 1.70 2.25 1.07 o 1 1 0 7.90 10.06 0.32 o 2 1 0 2880.86 2807.67 55.89 o 3 1 0 100.54 119.62 1.76 o 4 1 0 540.81 542.52 5.39 o 5 1 0 31.60 31.61 1.06 o 6 1 0 69.59 63.78 2.11 o 7 1 0 67.98 60.57 2.38 o 8 1 0 19.19 17.85 2.02 o 0 2 0 0.37 4.79 0.63 o 1 2 0 3068.00 2677.47 49.97 o 2 2 0 4765.50 4390.79 102.81 o 3 2 0 646.06 661.29 11.05 o 4 2 0 98.14 117.51 1.80 o 5 2 0 124.15 116.43 2.07 o 6 2 0 35.27 33.11 1.10 o 7 2 0 15.83 14.89 1.00 o 8 2 0 41.50 43.42 2.25 o 1 3 0 114.23 90.83 1.89 o 2 3 0 4.19 2.71 0.18 o 3 3 0 125.69 138.20 2.73 o 4 3 0 555.59 566.52 3.35 o 5 3 0 21.89 19.05 0.92 o 6 3 0 20.78 19.20 1.52 o 7 3 0 20.89 18.06 1.12 o 8 3 0 87.29 85.90 3.15 o 0 4 0 47.06 46.12 1.14 o 1 4 0 2.78 7.74 0.34 o 2 4 0 1368.42 1474.46 26.15 o 3 4 0 375.46 442.72 8.01 o 4 4 0 47.93 45.44 1.34 o 5 4 0 40.04 34.90 1.29 o 6 4 0 55.53 50.44 1.65 o 7 4 0 11.20 10.49 0.91 o 8 4 0 0.27 0.73 0.58 o 1 5 0 101.99 123.35 2.82 o 2 5 0 434.43 486.39 11.61 o 3 5 0 18.92 17.34 0.72 o 4 5 0 2.91 3.56 0.63 o 5 5 0 125.66 124.27 3.94 o 6 5 0 3.01 2.75 0.57 o 7 5 0 1.94 2.95 0.67 o 0 6 0 762.07 807.68 44.43 o 1 6 0 11.10 6.77 0.44 o 2 6 0 55.82 57.51 1.77 o 3 6 0 23.19 17.39 1.14 o 4 6 0 7.47 7.63 0.70 o 5 6 0 35.76 27.82 1.29 o 6 6 0 12.26 9.56 0.87 o 7 6 0 4.83 6.02 0.81 o 1 7 0 4.44 5.15 0.43 o 2 7 0 71.46 76.29 4.63 o 3 7 0 101.14 94.46 2.66 o 4 7 0 2.24 1.43 0.56 o 5 7 0 86.65 88.35 3.10 o 6 7 0 4.23 4.75 0.76 o 7 7 0 14.97 14.91 1.19 o 0 8 0 7.21 7.22 0.76 o 1 8 0 7.60 8.31 0.56 o 2 8 0 22.08 23.50 1.39 o 3 8 0 1.62 1.42 0.51 o 4 8 0 193.80 175.25 4.13 o 5 8 0 1.76 0.75 0.61 o 6 8 0 1.96 3.15 0.82 o 1 9 0 0.33 0.00 0.34 o 2 9 0 7.58 7.12 0.86 o 3 9 0 16.76 12.72 1.18 o 4 9 0 24.68 20.80 1.96 o 5 9 0 5.56 6.46 1.00 o 0 10 0 2.73 3.31 0.64 o 1 10 0 48.76 45.09 2.02 o 2 10 0 11.33 10.15 1.09 o 3 10 0 98.44 92.07 3.11 o 4 10 0 4.03 5.08 0.88 o 1 11 0 55.37 56.58 3.20 o 2 11 0 1.84 2.33 0.72 o 3 11 0 136.75 147.03 4.12 o 1 12 0 1.50 3.00 0.78 o -8 1 1 9.11 9.29 1.11 o -7 1 1 0.06 0.24 0.40 o -6 1 1 13.76 14.22 0.71 o -5 1 1 41.50 46.27 1.06 o -4 1 1 4.51 3.40 0.31 o -3 1 1 0.16 0.23 0.20 o -2 1 1 12655.23 9304.36 614.32 o -1 1 1 123.02 114.61 0.82 o 0 1 1 3627.85 2575.07 119.20 o 1 1 1 510.86 518.78 8.70 o 2 1 1 26.08 20.92 0.38 o 3 1 1 25.87 26.71 0.49 o 4 1 1 58.23 60.90 0.82 o 5 1 1 27.37 26.89 0.88 o 6 1 1 3.01 3.40 0.50 o 7 1 1 0.35 0.40 0.53 o 8 1 1 15.87 15.76 1.47 o -8 2 1 4.73 4.00 0.89 o -7 2 1 2.76 2.86 0.54 o -6 2 1 25.13 22.97 1.04 o -5 2 1 37.40 36.51 0.97 o -4 2 1 612.49 666.22 11.64 o -3 2 1 36.30 31.55 0.82 o -2 2 1 6339.27 5647.76 98.51 o -1 2 1 300.22 261.89 3.73 o 0 2 1 10.19 3.94 0.23 o 1 2 1 1424.67 1395.91 28.45 o 2 2 1 47.46 38.17 0.92 o 3 2 1 175.37 211.40 5.51 o 4 2 1 195.19 208.03 3.79 o 5 2 1 378.98 362.65 14.15 o 6 2 1 108.60 109.14 2.36 o 7 2 1 127.05 122.42 3.47 o 8 2 1 43.63 44.19 2.48 o -8 3 1 8.03 10.77 0.99 o -7 3 1 1.39 1.69 0.64 o -6 3 1 41.81 40.11 1.75 o -5 3 1 5.52 8.34 0.54 o -4 3 1 299.37 280.60 2.45 o -3 3 1 944.14 1012.81 19.77 o -2 3 1 140.76 143.86 2.81 o -1 3 1 1963.15 1961.02 71.06 o 0 3 1 424.79 427.36 10.71 o 1 3 1 1422.97 1371.02 19.15 o 2 3 1 3.12 5.15 0.41 o 3 3 1 5.68 7.09 0.32 o 4 3 1 4.81 5.44 0.53 o 5 3 1 9.62 7.62 0.64 o 6 3 1 6.93 7.91 0.73 o 7 3 1 1.04 1.65 0.58 o 8 3 1 28.26 29.65 1.98 o -8 4 1 34.59 32.42 2.72 o -7 4 1 19.45 18.01 1.10 o -6 4 1 73.22 69.74 1.90 o -5 4 1 61.33 58.58 1.62 o -4 4 1 202.61 220.91 3.19 o -3 4 1 288.77 338.47 5.23 o -2 4 1 407.15 421.59 8.97 o -1 4 1 51.90 48.69 0.86 o 0 4 1 0.69 1.25 0.20 o 1 4 1 260.90 276.03 7.21 o 2 4 1 29.61 42.30 0.81 o 3 4 1 955.93 990.25 7.06 o 4 4 1 9.57 7.36 0.62 o 5 4 1 0.04 0.27 0.37 o 6 4 1 115.26 113.67 2.50 o 7 4 1 89.41 93.49 3.05 o -7 5 1 0.68 0.57 0.53 o -6 5 1 78.31 71.24 2.02 o -5 5 1 124.32 113.25 2.34 o -4 5 1 423.41 424.06 13.48 o -3 5 1 72.48 63.06 1.08 o -2 5 1 24.58 34.04 1.38 o -1 5 1 545.09 555.94 13.34 o 0 5 1 412.98 441.13 10.57 o 1 5 1 911.97 957.92 22.81 o 2 5 1 6.87 7.18 0.36 o 3 5 1 571.78 584.26 11.28 o 4 5 1 4.83 4.57 0.55 o 5 5 1 36.66 38.32 1.44 o 6 5 1 63.40 62.48 1.95 o 7 5 1 24.28 25.46 1.38 o -7 6 1 13.70 15.80 1.40 o -6 6 1 5.99 5.46 0.73 o -5 6 1 117.57 115.98 2.49 o -4 6 1 8.90 9.83 0.75 o -3 6 1 195.56 176.41 9.35 o -2 6 1 2.70 2.87 0.34 o -1 6 1 523.45 567.13 13.25 o 0 6 1 512.58 558.62 16.24 o 1 6 1 172.00 196.21 5.22 o 2 6 1 5.05 5.48 0.37 o 3 6 1 86.58 90.60 2.48 o 4 6 1 157.79 145.86 2.71 o 5 6 1 62.43 64.05 1.94 o 6 6 1 0.31 1.12 0.55 o 7 6 1 0.13 1.18 0.60 o -7 7 1 13.72 16.64 1.54 o -6 7 1 157.51 144.85 3.92 o -5 7 1 5.50 4.35 0.84 o -4 7 1 32.54 33.99 1.73 o -3 7 1 4.76 4.21 0.64 o -2 7 1 141.91 150.82 2.28 o -1 7 1 183.64 191.60 4.44 o 0 7 1 90.32 97.94 1.77 o 1 7 1 90.73 95.48 3.30 o 2 7 1 46.21 45.35 1.78 o 3 7 1 92.80 96.04 4.64 o 4 7 1 0.00 0.18 0.73 o 5 7 1 44.13 42.40 1.66 o 6 7 1 3.45 4.22 0.75 o -6 8 1 13.20 14.17 1.36 o -5 8 1 13.45 9.74 1.14 o -4 8 1 21.31 16.38 1.32 o -3 8 1 184.82 176.59 3.80 o -2 8 1 34.22 32.55 1.23 o -1 8 1 113.35 114.94 2.23 o 0 8 1 84.60 85.07 2.44 o 1 8 1 43.05 37.02 1.06 o 2 8 1 29.79 28.87 1.52 o 3 8 1 0.37 1.89 0.75 o 4 8 1 78.91 65.39 2.55 o 5 8 1 8.74 7.40 1.14 o 6 8 1 0.06 0.10 0.69 o -5 9 1 3.76 6.04 0.98 o -4 9 1 6.34 3.47 0.76 o -3 9 1 13.97 11.13 1.11 o -2 9 1 0.40 0.18 0.43 o -1 9 1 30.10 27.82 1.02 o 0 9 1 0.55 0.85 0.35 o 1 9 1 365.58 369.60 13.78 o 2 9 1 109.42 98.56 4.86 o 3 9 1 56.51 48.89 2.77 o 4 9 1 36.20 35.07 1.99 o 5 9 1 0.01 0.58 0.67 o -5 10 1 0.55 1.02 0.76 o -4 10 1 3.90 5.60 0.91 o -3 10 1 0.23 0.04 0.51 o -2 10 1 14.43 12.02 2.10 o -1 10 1 71.64 63.54 2.72 o 0 10 1 43.20 46.68 1.60 o 1 10 1 107.08 119.56 3.43 o 2 10 1 201.42 192.93 8.00 o 3 10 1 60.49 68.97 2.73 o 4 10 1 22.62 22.51 1.66 o -3 11 1 6.20 6.22 0.94 o -2 11 1 1.91 2.13 0.68 o -1 11 1 6.92 7.90 1.04 o 0 11 1 35.82 34.86 3.90 o 1 11 1 37.76 37.31 2.79 o 2 11 1 8.58 9.83 1.54 o 3 11 1 87.19 87.55 3.28 o -1 12 1 0.44 1.24 0.91 o 1 12 1 8.36 9.77 1.14 o -8 0 2 20.43 18.56 2.00 o -7 0 2 0.35 0.65 0.52 o -6 0 2 24.97 24.62 1.32 o -5 0 2 108.25 104.77 2.32 o -4 0 2 293.21 315.12 6.29 o -3 0 2 1028.62 1075.92 8.56 o -2 0 2 403.81 405.01 4.58 o -1 0 2 5775.04 4781.57 12.10 o 0 0 2 3266.54 2696.76 52.43 o 1 0 2 120.84 126.91 3.33 o 2 0 2 17.59 26.56 0.65 o 3 0 2 1298.41 1352.89 7.08 o 4 0 2 279.97 326.09 2.82 o 5 0 2 152.53 150.77 4.47 o 6 0 2 67.82 66.87 3.43 o 7 0 2 1.76 1.65 1.02 o 8 0 2 54.95 61.10 3.95 o -8 1 2 10.71 10.33 1.15 o -7 1 2 122.74 123.99 3.18 o -6 1 2 104.77 105.44 2.00 o -5 1 2 57.05 59.71 1.44 o -4 1 2 145.94 146.97 1.98 o -3 1 2 40.32 44.89 1.22 o -2 1 2 3979.66 3834.58 70.60 o -1 1 2 0.71 0.33 0.16 o 0 1 2 440.93 423.91 6.54 o 1 1 2 30.12 44.95 0.69 o 2 1 2 886.95 950.07 7.15 o 3 1 2 123.99 120.15 1.04 o 4 1 2 298.84 304.53 2.90 o 5 1 2 140.01 134.80 2.25 o 6 1 2 1.03 1.40 0.58 o 7 1 2 4.20 3.55 1.14 o 8 1 2 2.83 3.00 0.96 o -8 2 2 2.57 2.33 0.75 o -7 2 2 1.28 1.74 0.50 o -6 2 2 38.05 39.46 1.14 o -5 2 2 253.05 262.11 5.10 o -4 2 2 384.58 385.64 5.77 o -3 2 2 311.87 351.51 5.14 o -2 2 2 2540.69 2581.61 45.25 o -1 2 2 38.49 36.05 0.75 o 0 2 2 1139.46 1089.93 47.50 o 1 2 2 654.29 659.04 14.86 o 2 2 2 406.74 384.22 11.11 o 3 2 2 0.74 1.37 0.15 o 4 2 2 23.35 19.00 0.89 o 5 2 2 158.69 167.86 3.19 o 6 2 2 7.02 8.06 0.76 o 7 2 2 48.09 49.89 2.33 o 8 2 2 50.54 48.52 2.50 o -8 3 2 5.15 3.79 0.84 o -7 3 2 5.40 4.70 0.63 o -6 3 2 36.02 34.31 1.30 o -5 3 2 140.77 149.61 3.22 o -4 3 2 3682.21 3871.37 65.85 o -3 3 2 0.07 0.20 0.20 o -2 3 2 14.93 15.57 0.57 o -1 3 2 325.85 364.99 6.57 o 0 3 2 359.63 373.16 10.56 o 1 3 2 492.91 511.61 12.80 o 2 3 2 202.51 191.22 6.45 o 3 3 2 511.64 509.96 9.38 o 4 3 2 4.62 5.01 0.53 o 5 3 2 57.04 51.87 1.55 o 6 3 2 147.95 155.51 3.06 o 7 3 2 127.50 123.90 5.13 o -8 4 2 13.03 14.63 1.95 o -7 4 2 12.28 12.43 1.19 o -6 4 2 54.58 50.70 1.64 o -5 4 2 6.89 8.16 0.82 o -4 4 2 12.31 11.49 0.60 o -3 4 2 52.05 59.27 1.02 o -2 4 2 63.75 56.91 1.14 o -1 4 2 171.09 164.77 2.23 o 0 4 2 87.00 82.96 2.22 o 1 4 2 670.18 680.67 13.77 o 2 4 2 812.01 843.42 23.97 o 3 4 2 97.37 102.81 1.95 o 4 4 2 64.98 59.16 1.60 o 5 4 2 120.71 120.31 2.44 o 6 4 2 213.11 215.40 3.48 o 7 4 2 19.88 20.29 1.48 o -7 5 2 11.15 14.66 1.30 o -6 5 2 86.15 85.73 2.79 o -5 5 2 112.58 109.18 2.26 o -4 5 2 1.89 1.60 0.34 o -3 5 2 360.17 380.19 6.55 o -2 5 2 209.54 216.08 4.42 o -1 5 2 119.66 109.62 2.99 o 0 5 2 297.98 308.74 10.57 o 1 5 2 483.19 526.88 8.08 o 2 5 2 130.56 141.84 6.37 o 3 5 2 20.38 26.83 1.10 o 4 5 2 101.97 99.57 2.18 o 5 5 2 131.41 126.24 2.62 o 6 5 2 15.29 19.22 1.17 o 7 5 2 1.72 3.74 0.92 o -7 6 2 73.53 65.86 2.71 o -6 6 2 34.67 32.78 1.85 o -5 6 2 0.52 1.12 0.50 o -4 6 2 14.74 12.68 1.02 o -3 6 2 7.25 8.05 0.62 o -2 6 2 131.15 129.31 2.91 o -1 6 2 0.01 0.38 0.25 o 0 6 2 119.27 131.40 2.04 o 1 6 2 24.96 29.25 0.80 o 2 6 2 7.98 8.27 0.82 o 3 6 2 100.37 99.03 2.40 o 4 6 2 74.89 70.26 1.95 o 5 6 2 5.89 7.47 0.78 o 6 6 2 3.32 3.76 0.71 o 7 6 2 2.41 1.80 0.67 o -7 7 2 1.93 2.24 0.83 o -6 7 2 0.90 2.90 2.74 o -5 7 2 49.40 48.53 2.17 o -4 7 2 0.15 0.54 0.47 o -3 7 2 23.12 21.54 1.01 o -2 7 2 526.40 548.22 16.20 o -1 7 2 132.23 133.26 3.56 o 0 7 2 123.73 115.20 3.57 o 1 7 2 122.85 111.09 9.98 o 2 7 2 3.43 4.32 0.67 o 3 7 2 18.20 18.10 1.26 o 4 7 2 0.79 1.20 0.54 o 5 7 2 37.38 34.90 1.56 o 6 7 2 5.04 5.99 0.81 o -6 8 2 1.03 2.08 0.71 o -5 8 2 63.49 58.51 2.50 o -4 8 2 57.74 51.50 2.20 o -3 8 2 11.65 15.11 1.65 o -2 8 2 120.97 124.04 3.63 o -1 8 2 273.80 279.68 6.41 o 0 8 2 2.92 3.34 0.43 o 1 8 2 252.21 268.99 11.64 o 2 8 2 5.95 6.93 1.22 o 3 8 2 2.81 5.65 0.95 o 4 8 2 19.61 23.47 1.58 o 5 8 2 32.94 35.49 2.04 o 6 8 2 7.39 11.89 1.09 o -5 9 2 8.33 6.87 1.03 o -4 9 2 4.51 4.86 0.82 o -3 9 2 66.33 65.14 2.46 o -2 9 2 2.59 1.72 0.47 o -1 9 2 107.10 113.36 2.47 o 0 9 2 25.69 29.71 1.45 o 1 9 2 74.68 74.52 5.04 o 2 9 2 2.81 2.32 1.06 o 3 9 2 0.00 0.28 0.51 o 4 9 2 0.05 0.79 0.63 o 5 9 2 0.07 0.85 0.73 o -4 10 2 3.97 6.14 0.90 o -3 10 2 3.70 3.97 0.77 o -2 10 2 6.08 6.46 0.86 o -1 10 2 13.80 13.35 0.80 o 0 10 2 51.79 52.80 2.46 o 1 10 2 412.77 418.76 18.78 o 2 10 2 62.37 60.91 3.68 o 3 10 2 7.26 7.77 1.05 o 4 10 2 0.74 0.91 1.41 o -3 11 2 4.91 5.41 0.89 o -2 11 2 26.78 27.55 1.72 o -1 11 2 9.74 9.74 1.48 o 0 11 2 123.08 128.29 8.54 o 1 11 2 1.48 2.35 0.70 o 2 11 2 24.69 26.77 1.78 o 3 11 2 81.38 80.17 3.14 o 0 12 2 8.79 10.48 1.16 o -8 1 3 32.39 29.82 1.75 o -7 1 3 8.00 7.56 0.62 o -6 1 3 32.88 35.17 1.26 o -5 1 3 25.31 35.49 7.81 o -4 1 3 5.32 8.12 0.53 o -3 1 3 340.59 385.90 6.31 o -2 1 3 83.73 81.04 1.94 o -1 1 3 154.34 140.87 3.29 o 0 1 3 1414.88 1353.23 19.93 o 1 1 3 1231.50 1174.49 17.49 o 2 1 3 1117.91 1190.48 12.47 o 3 1 3 976.34 1038.04 7.01 o 4 1 3 0.02 0.49 0.26 o 5 1 3 46.91 48.99 1.47 o 6 1 3 3.08 3.74 0.76 o 7 1 3 4.86 4.64 0.98 o -8 2 3 5.71 6.98 1.00 o -7 2 3 8.69 8.18 1.32 o -6 2 3 251.17 258.64 4.97 o -5 2 3 1.39 2.52 0.42 o -4 2 3 326.53 344.03 9.93 o -3 2 3 118.07 132.45 2.01 o -2 2 3 542.55 572.67 9.12 o -1 2 3 597.57 574.23 11.13 o 0 2 3 216.39 246.20 11.32 o 1 2 3 461.47 470.89 8.21 o 2 2 3 50.11 35.05 1.01 o 3 2 3 81.76 87.79 1.36 o 4 2 3 56.87 53.78 1.82 o 5 2 3 59.71 61.59 1.45 o 6 2 3 44.25 45.44 2.11 o 7 2 3 38.72 39.06 2.14 o -8 3 3 0.87 2.00 0.91 o -7 3 3 3.55 2.78 0.67 o -6 3 3 26.37 20.80 1.29 o -5 3 3 11.75 11.18 0.73 o -4 3 3 952.99 989.42 16.37 o -3 3 3 9.48 9.20 0.43 o -2 3 3 29.29 27.69 0.83 o -1 3 3 1073.64 1123.39 26.06 o 0 3 3 1175.31 1260.72 58.51 o 1 3 3 78.88 91.72 3.71 o 2 3 3 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