#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/97/2209780.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_2209780_Fobs loop_ _publ_author_name 'Yan, Liqun' 'Wu, Li' 'Shi, Xuefang' 'Zhang, Wenqin' _publ_section_title ; p-Phenylenedimethylene bis(N-phenylcarbamate) ; _journal_coeditor_code CF2039 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3292 _journal_page_last o3293 _journal_volume 62 _journal_year 2006 _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 95.944 _cell_angle_gamma 90.000 _cell_length_a 18.9732 _cell_length_b 5.0236 _cell_length_c 9.9148 _exptl_crystal_F_000 396.00 _reflns_d_resolution_high 0.8018 _[local]_cod_data_source_file cf2039Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 60303C in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 189.56 _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 0 502.77 351.66 9.05 o 2 0 0 1193.46 1157.37 27.35 o 3 0 0 702.91 682.31 16.13 o 4 0 0 316.27 263.10 10.40 o 5 0 0 1447.55 1316.58 21.30 o 6 0 0 490.45 435.02 7.52 o 7 0 0 112.11 101.97 1.86 o 8 0 0 77.38 79.80 2.00 o 9 0 0 560.32 541.01 7.72 o 10 0 0 50.36 50.77 1.40 o 11 0 0 743.34 762.64 18.73 o 12 0 0 0.42 1.15 0.69 o 13 0 0 257.87 246.51 6.53 o 14 0 0 244.80 250.98 5.41 o 15 0 0 69.40 72.65 3.92 o 16 0 0 78.30 70.72 4.02 o 17 0 0 9.77 6.87 2.28 o 18 0 0 1.30 -1.42 2.03 o 19 0 0 171.39 147.40 6.41 o 20 0 0 0.24 3.06 2.24 o 21 0 0 19.27 22.61 3.56 o 22 0 0 20.33 24.11 3.63 o 23 0 0 2.62 -2.74 2.74 o 1 1 0 1429.50 1542.94 25.34 o 2 1 0 1661.43 1632.35 21.96 o 3 1 0 341.06 332.60 4.25 o 4 1 0 2526.10 2487.07 32.22 o 5 1 0 10.90 7.99 0.60 o 6 1 0 30.93 33.87 1.05 o 7 1 0 83.84 79.21 1.75 o 8 1 0 359.16 383.58 4.91 o 9 1 0 9.43 12.10 1.44 o 10 1 0 147.71 136.93 2.77 o 11 1 0 32.67 36.08 1.00 o 12 1 0 20.78 20.69 1.08 o 13 1 0 328.27 334.99 5.67 o 14 1 0 165.24 172.80 3.42 o 15 1 0 129.72 143.63 2.97 o 16 1 0 137.26 139.02 3.31 o 17 1 0 61.20 62.82 2.27 o 18 1 0 7.62 6.04 1.77 o 19 1 0 13.88 11.83 2.05 o 20 1 0 19.48 21.22 2.55 o 21 1 0 0.22 0.80 1.87 o 22 1 0 2.21 1.48 2.07 o 23 1 0 1.35 -1.36 2.13 o 0 2 0 1.63 -0.04 0.75 o 1 2 0 0.06 -0.17 0.44 o 2 2 0 523.24 600.44 8.47 o 3 2 0 736.64 812.35 11.23 o 4 2 0 501.10 552.26 7.85 o 5 2 0 106.87 122.57 2.24 o 6 2 0 197.69 198.87 3.33 o 7 2 0 57.53 69.07 1.82 o 8 2 0 307.29 328.85 9.26 o 9 2 0 142.04 151.81 4.16 o 10 2 0 298.93 306.02 5.19 o 11 2 0 71.94 76.12 2.18 o 12 2 0 96.89 94.11 2.19 o 13 2 0 167.81 162.15 3.22 o 14 2 0 3.38 3.82 1.05 o 15 2 0 54.53 54.31 1.87 o 16 2 0 5.50 4.73 1.13 o 17 2 0 1.14 -0.33 1.14 o 18 2 0 7.75 4.22 1.53 o 19 2 0 3.75 2.63 1.55 o 20 2 0 5.83 5.45 1.72 o 21 2 0 1.22 4.06 3.15 o 22 2 0 6.69 8.90 2.44 o 1 3 0 131.81 133.98 2.71 o 2 3 0 64.71 71.78 1.90 o 3 3 0 59.61 65.06 2.32 o 4 3 0 251.43 278.89 8.02 o 5 3 0 43.28 42.21 1.47 o 6 3 0 150.20 153.93 3.29 o 7 3 0 255.60 271.71 5.96 o 8 3 0 24.26 27.56 1.90 o 9 3 0 13.44 14.29 1.78 o 10 3 0 17.34 20.25 1.93 o 11 3 0 0.90 -0.04 1.07 o 12 3 0 47.38 45.40 2.07 o 13 3 0 24.30 24.81 1.62 o 14 3 0 51.28 50.94 1.92 o 15 3 0 53.47 55.13 2.08 o 16 3 0 8.48 13.02 1.51 o 17 3 0 39.72 44.49 1.93 o 18 3 0 37.20 43.57 2.25 o 19 3 0 6.82 10.15 2.59 o 20 3 0 0.41 -0.82 1.77 o 0 4 0 8.97 9.08 1.51 o 1 4 0 60.63 63.04 2.08 o 2 4 0 2.81 1.34 1.05 o 3 4 0 22.78 26.56 2.42 o 4 4 0 15.31 15.74 1.42 o 5 4 0 122.91 127.18 3.83 o 6 4 0 11.42 11.18 1.81 o 7 4 0 341.42 343.41 7.57 o 8 4 0 17.56 18.09 2.02 o 9 4 0 26.72 29.79 2.02 o 10 4 0 20.46 18.99 2.64 o 11 4 0 7.66 11.82 1.68 o 12 4 0 40.83 40.96 2.45 o 13 4 0 1.39 0.99 1.57 o 14 4 0 55.58 55.73 2.61 o 15 4 0 16.02 22.62 2.22 o 16 4 0 19.23 19.87 2.29 o 17 4 0 1.81 3.62 2.10 o 18 4 0 13.19 12.17 2.36 o 1 5 0 40.03 40.72 1.66 o 2 5 0 17.12 20.23 2.13 o 3 5 0 47.83 49.18 3.15 o 4 5 0 5.69 3.75 2.23 o 5 5 0 148.84 149.27 3.91 o 6 5 0 96.40 96.85 3.20 o 7 5 0 1.59 -1.03 1.49 o 8 5 0 40.43 37.37 3.13 o 9 5 0 2.58 1.20 1.70 o 10 5 0 1.46 -1.57 2.09 o 11 5 0 5.28 4.51 2.36 o 12 5 0 2.17 -2.22 2.22 o 13 5 0 8.06 7.43 2.62 o 14 5 0 1.73 -1.94 1.94 o 0 6 0 5.32 2.03 3.31 o 1 6 0 59.54 60.22 4.99 o 2 6 0 1.54 -3.10 3.10 o 3 6 0 44.32 46.33 5.27 o 4 6 0 0.84 2.17 3.24 o 5 6 0 3.70 5.84 2.39 o 6 6 0 1.79 -2.34 2.34 o -23 1 1 5.78 4.42 2.18 o -22 1 1 0.32 -1.66 1.96 o -21 1 1 11.03 6.86 2.04 o -20 1 1 0.37 1.39 1.72 o -19 1 1 59.97 62.30 2.98 o -18 1 1 82.86 83.92 2.66 o -17 1 1 0.01 0.35 1.15 o -16 1 1 16.62 15.69 1.50 o -15 1 1 107.63 114.07 2.44 o -14 1 1 53.60 57.93 1.69 o -13 1 1 24.65 26.18 1.22 o -12 1 1 144.88 153.16 3.19 o -11 1 1 60.27 63.97 1.55 o -10 1 1 293.79 332.05 6.58 o -9 1 1 6.06 5.08 0.52 o -8 1 1 123.30 120.61 1.77 o -7 1 1 321.95 333.36 3.87 o -6 1 1 47.39 50.79 1.00 o -5 1 1 319.35 293.42 3.10 o -4 1 1 102.60 103.09 1.41 o -3 1 1 1177.91 1108.73 12.89 o -2 1 1 6343.03 6339.59 84.19 o -1 1 1 5529.83 5594.36 74.39 o 0 1 1 941.49 882.24 14.68 o 1 1 1 2222.93 2379.37 31.27 o 2 1 1 0.37 -0.15 0.40 o 3 1 1 41.22 26.99 0.63 o 4 1 1 5.01 3.85 0.55 o 5 1 1 358.00 364.32 5.32 o 6 1 1 3.80 4.11 0.66 o 7 1 1 1056.34 1054.98 20.72 o 8 1 1 443.46 456.22 5.74 o 9 1 1 869.81 912.98 19.94 o 10 1 1 75.56 61.62 1.53 o 11 1 1 213.20 232.05 4.12 o 12 1 1 8.57 6.63 0.95 o 13 1 1 6.21 6.08 1.03 o 14 1 1 29.25 30.33 1.72 o 15 1 1 145.15 141.39 2.84 o 16 1 1 39.96 41.14 1.95 o 17 1 1 13.66 10.00 1.49 o 18 1 1 80.58 74.48 2.60 o 19 1 1 13.64 21.71 2.33 o 20 1 1 14.70 18.91 2.33 o 21 1 1 19.88 22.04 2.61 o 22 1 1 0.45 1.65 2.85 o -22 2 1 2.44 3.00 2.74 o -21 2 1 0.24 0.22 3.29 o -20 2 1 20.43 21.80 2.04 o -19 2 1 14.59 14.78 2.12 o -18 2 1 9.13 6.86 1.35 o -17 2 1 0.04 -0.47 1.12 o -16 2 1 2.16 -0.44 1.07 o -15 2 1 178.17 185.31 3.48 o -14 2 1 1.78 2.63 1.03 o -13 2 1 1.33 -0.26 1.76 o -12 2 1 113.28 115.74 2.45 o -11 2 1 0.74 0.31 0.73 o -10 2 1 56.89 55.25 1.56 o -9 2 1 346.74 352.78 7.32 o -8 2 1 12.93 9.27 0.60 o -7 2 1 3.25 1.20 0.46 o -6 2 1 473.72 487.07 6.18 o -5 2 1 43.53 48.06 1.30 o -4 2 1 727.12 784.46 9.48 o -3 2 1 921.26 1017.58 12.08 o -2 2 1 43.41 49.13 1.09 o -1 2 1 0.20 0.28 0.39 o 0 2 1 236.11 244.94 4.79 o 1 2 1 267.82 292.71 3.92 o 2 2 1 130.23 148.50 2.26 o 3 2 1 424.97 433.94 5.49 o 4 2 1 260.02 266.84 3.59 o 5 2 1 113.70 125.65 1.74 o 6 2 1 654.21 696.31 12.49 o 7 2 1 59.33 68.05 2.20 o 8 2 1 74.78 84.91 2.12 o 9 2 1 177.85 185.15 3.54 o 10 2 1 0.33 0.32 0.76 o 11 2 1 22.45 19.44 1.37 o 12 2 1 237.19 238.67 4.77 o 13 2 1 39.65 38.17 1.77 o 14 2 1 21.56 23.35 1.73 o 15 2 1 47.40 46.90 2.04 o 16 2 1 0.06 -1.09 1.09 o 17 2 1 81.30 81.74 2.39 o 18 2 1 3.87 2.37 1.57 o 19 2 1 16.52 18.63 1.99 o 20 2 1 0.14 -1.47 1.98 o 21 2 1 0.08 -1.97 2.10 o 22 2 1 1.50 0.49 2.32 o -20 3 1 6.35 6.05 1.77 o -19 3 1 7.31 8.19 1.66 o -18 3 1 0.02 -1.09 1.61 o -17 3 1 2.30 2.03 1.41 o -16 3 1 22.28 22.57 2.98 o -15 3 1 0.96 -0.33 1.42 o -14 3 1 103.52 104.17 3.06 o -13 3 1 2.96 5.85 1.40 o -12 3 1 32.99 34.88 2.19 o -11 3 1 15.75 14.77 1.43 o -10 3 1 5.80 6.26 1.18 o -9 3 1 57.55 53.34 1.97 o -8 3 1 39.28 38.28 1.64 o -7 3 1 157.48 186.04 3.71 o -6 3 1 6.06 6.16 1.01 o -5 3 1 1.89 1.06 0.65 o -4 3 1 308.66 326.08 4.58 o -3 3 1 27.65 30.12 1.12 o -2 3 1 1.28 2.05 0.63 o -1 3 1 12.58 16.99 1.01 o 0 3 1 21.19 23.80 1.18 o 1 3 1 582.75 667.67 10.86 o 2 3 1 0.00 0.02 0.57 o 3 3 1 6.64 8.07 0.78 o 4 3 1 664.19 761.34 9.48 o 5 3 1 175.52 186.30 2.93 o 6 3 1 53.59 48.36 1.65 o 7 3 1 0.05 -0.18 1.04 o 8 3 1 3.78 3.22 1.48 o 9 3 1 54.64 49.91 2.38 o 10 3 1 0.71 2.49 2.49 o 11 3 1 19.24 15.68 1.80 o 12 3 1 27.96 32.87 3.09 o 13 3 1 204.14 221.17 4.60 o 14 3 1 12.41 11.39 1.72 o 15 3 1 24.17 27.94 2.08 o 16 3 1 13.25 13.62 1.53 o 17 3 1 8.75 7.49 1.83 o 18 3 1 10.33 11.63 1.63 o 19 3 1 1.74 0.76 1.53 o 20 3 1 4.34 2.88 1.86 o -18 4 1 0.04 0.82 2.25 o -17 4 1 0.01 -0.62 2.54 o -16 4 1 0.67 1.55 1.87 o -15 4 1 28.98 28.93 2.88 o -14 4 1 0.09 -0.93 1.55 o -13 4 1 1.52 2.37 1.59 o -12 4 1 0.95 -0.50 1.81 o -11 4 1 1.52 1.31 1.21 o -10 4 1 130.01 130.95 4.82 o -9 4 1 184.50 179.35 4.08 o -8 4 1 5.23 4.24 1.44 o -7 4 1 258.62 244.75 4.85 o -6 4 1 0.91 0.92 1.15 o -5 4 1 96.77 90.40 2.61 o -4 4 1 21.27 20.14 2.71 o -3 4 1 14.44 15.22 1.53 o -2 4 1 75.00 71.75 1.92 o -1 4 1 30.15 29.53 1.46 o 0 4 1 57.01 57.37 1.56 o 1 4 1 209.59 208.24 3.56 o 2 4 1 17.46 16.66 1.58 o 3 4 1 211.98 208.53 4.15 o 4 4 1 383.29 358.44 6.18 o 5 4 1 11.09 16.00 2.01 o 6 4 1 99.37 89.47 3.32 o 7 4 1 56.00 51.91 3.61 o 8 4 1 2.72 1.08 1.52 o 9 4 1 9.14 7.52 1.74 o 10 4 1 1.00 -0.06 1.54 o 11 4 1 1.30 -1.58 1.66 o 12 4 1 79.27 79.64 3.50 o 13 4 1 0.23 1.66 1.82 o 14 4 1 1.37 -0.28 1.67 o 15 4 1 8.49 7.98 1.90 o 16 4 1 47.70 55.82 2.82 o 17 4 1 8.14 13.20 2.30 o -14 5 1 1.92 6.03 2.74 o -13 5 1 11.30 11.57 3.69 o -12 5 1 0.12 1.34 2.32 o -11 5 1 81.25 68.33 5.80 o -10 5 1 2.58 2.71 2.14 o -9 5 1 4.30 10.70 2.36 o -8 5 1 0.10 1.07 1.92 o -7 5 1 8.01 11.62 4.13 o -6 5 1 83.41 84.35 10.27 o -5 5 1 36.99 38.36 2.76 o -4 5 1 0.34 1.59 3.97 o -3 5 1 175.45 184.62 5.29 o -2 5 1 55.99 57.51 2.47 o -1 5 1 18.44 25.42 3.54 o 0 5 1 287.14 285.81 6.95 o 1 5 1 3.25 3.75 1.49 o 2 5 1 21.38 22.03 1.93 o 3 5 1 47.59 43.15 2.81 o 4 5 1 21.21 17.83 2.47 o 5 5 1 3.20 -1.01 1.92 o 6 5 1 1.27 -0.83 3.63 o 7 5 1 53.80 55.86 3.21 o 8 5 1 212.66 209.98 9.94 o 9 5 1 0.00 1.85 2.25 o 10 5 1 0.39 -0.36 1.67 o 11 5 1 18.11 21.28 3.10 o 12 5 1 5.95 9.01 2.69 o 13 5 1 0.00 -0.57 2.04 o -6 6 1 60.16 59.84 3.75 o -5 6 1 12.87 17.89 3.94 o -4 6 1 2.01 1.00 3.31 o -3 6 1 16.66 13.64 3.88 o -2 6 1 3.03 -0.25 3.28 o -1 6 1 1.59 3.53 3.21 o 0 6 1 1.09 0.28 2.99 o 1 6 1 4.77 0.43 3.28 o 2 6 1 12.58 5.59 3.31 o 3 6 1 36.39 39.42 4.95 o 4 6 1 0.21 -2.96 3.17 o 5 6 1 0.60 -2.32 2.32 o 6 6 1 1.14 -2.02 2.58 o -23 0 2 0.50 2.03 3.13 o -22 0 2 28.08 20.94 3.63 o -21 0 2 38.52 41.42 4.27 o -20 0 2 1.19 -0.43 2.24 o -19 0 2 20.29 19.59 3.03 o -18 0 2 187.04 193.69 7.30 o -17 0 2 127.74 135.57 5.70 o -16 0 2 48.53 43.05 3.17 o -15 0 2 111.48 124.09 3.51 o -14 0 2 64.91 65.97 2.44 o -13 0 2 13.40 11.18 1.17 o -12 0 2 57.64 51.03 1.55 o -11 0 2 108.74 123.26 2.47 o -10 0 2 79.88 81.94 1.85 o -9 0 2 501.62 514.60 7.46 o -8 0 2 16.48 13.54 1.44 o -7 0 2 0.54 1.94 0.50 o -6 0 2 3596.69 3403.78 90.34 o -5 0 2 3592.69 3635.35 47.64 o -4 0 2 1155.60 1123.04 15.06 o -3 0 2 35933.20 34713.84 452.39 o -2 0 2 2.89 0.68 0.60 o -1 0 2 543.93 564.90 13.67 o 0 0 2 734.08 671.91 16.10 o 1 0 2 92.38 82.58 2.60 o 2 0 2 3141.48 3016.15 70.94 o 3 0 2 280.89 256.73 6.36 o 4 0 2 5.39 2.79 0.89 o 5 0 2 34.44 35.35 1.53 o 6 0 2 1536.96 1498.09 24.35 o 7 0 2 256.47 243.03 4.69 o 8 0 2 3092.00 3438.22 55.03 o 9 0 2 485.98 510.01 11.32 o 10 0 2 86.05 86.38 6.59 o 11 0 2 37.81 28.97 2.21 o 12 0 2 25.85 24.26 1.63 o 13 0 2 0.51 1.98 1.04 o 14 0 2 117.35 118.31 3.43 o 15 0 2 238.45 246.11 8.12 o 16 0 2 294.92 282.29 9.26 o 17 0 2 96.79 93.98 4.99 o 18 0 2 3.37 4.13 2.42 o 19 0 2 29.64 37.46 4.02 o 20 0 2 1.03 3.81 2.78 o 21 0 2 0.92 3.92 3.17 o 22 0 2 0.18 0.68 2.92 o -23 1 2 4.72 6.00 2.25 o -22 1 2 4.98 5.31 3.72 o -21 1 2 14.71 12.96 2.20 o -20 1 2 8.03 3.75 3.24 o -19 1 2 2.78 1.14 1.94 o -18 1 2 0.07 -0.91 1.19 o -17 1 2 48.61 48.33 2.00 o -16 1 2 109.65 112.91 2.51 o -15 1 2 0.67 -0.32 0.84 o -14 1 2 0.25 -0.80 0.80 o -13 1 2 20.32 18.96 1.16 o -12 1 2 12.99 13.23 0.85 o -11 1 2 55.91 61.00 1.33 o -10 1 2 15.11 18.50 0.83 o -9 1 2 65.80 72.02 1.54 o -8 1 2 10.87 8.07 0.64 o -7 1 2 1851.77 1813.86 18.71 o -6 1 2 792.70 755.22 8.10 o -5 1 2 47.09 40.50 0.95 o -4 1 2 140.40 131.67 1.95 o -3 1 2 987.06 953.40 13.17 o -2 1 2 11995.59 12140.58 161.16 o -1 1 2 3446.02 3360.77 66.72 o 0 1 2 1.56 0.00 0.35 o 1 1 2 886.59 881.09 11.03 o 2 1 2 5.12 4.93 0.55 o 3 1 2 280.50 280.89 4.17 o 4 1 2 0.00 0.65 0.34 o 5 1 2 156.15 132.46 1.99 o 6 1 2 0.72 3.29 1.17 o 7 1 2 502.17 512.56 6.36 o 8 1 2 181.32 176.77 2.63 o 9 1 2 5.14 4.63 0.59 o 10 1 2 219.88 224.91 3.69 o 11 1 2 9.97 11.57 1.23 o 12 1 2 274.73 280.64 7.15 o 13 1 2 131.41 121.02 2.88 o 14 1 2 52.67 55.80 2.51 o 15 1 2 0.05 -0.75 1.04 o 16 1 2 8.13 4.45 1.36 o 17 1 2 106.93 106.07 3.06 o 18 1 2 0.40 0.04 1.67 o 19 1 2 17.00 19.85 2.32 o 20 1 2 0.14 0.30 1.77 o 21 1 2 1.05 -0.62 2.01 o 22 1 2 0.51 -0.05 2.24 o -22 2 2 3.29 1.57 2.30 o -21 2 2 0.12 -1.69 1.69 o -20 2 2 0.04 -1.96 1.96 o -19 2 2 0.43 -1.17 1.47 o -18 2 2 1.77 1.56 1.23 o -17 2 2 0.01 0.61 1.15 o -16 2 2 96.75 102.51 2.55 o -15 2 2 122.88 129.15 2.76 o -14 2 2 25.02 25.85 1.48 o -13 2 2 1.02 -0.04 0.85 o -12 2 2 1.05 1.56 0.82 o -11 2 2 12.10 12.20 1.05 o -10 2 2 70.73 80.42 1.86 o -9 2 2 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