#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/39/2013900.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_2013900_Fobs loop_ _publ_author_name 'Doriguetto, Antonio C.' 'de Paula Silva, Carlos H. T.' 'Rando, Daniela G.' 'Ferreira, Elizabeth I.' 'Ellena, Javier' _publ_section_title ; A new monoclinic polymorph of methyl p-aminobenzoate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o69 _journal_page_last o71 _journal_volume 60 _journal_year 2004 _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 96.172 _cell_angle_gamma 90.000 _cell_length_a 8.5969 _cell_length_b 5.6053 _cell_length_c 15.5397 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file ty1003Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tomich2 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 109.78 _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 2 0 0 1817.17 1618.02 22.43 o 3 0 0 0.03 -0.95 0.89 o 4 0 0 283.49 292.66 5.67 o 5 0 0 25.44 23.23 1.83 o 6 0 0 1205.17 1218.09 22.09 o 7 0 0 884.16 915.42 20.21 o 8 0 0 78.56 80.76 4.07 o 9 0 0 42.03 49.91 3.99 o 10 0 0 1.36 10.35 3.14 o 1 1 0 3288.98 2825.43 25.75 o 2 1 0 9.69 11.63 0.65 o 3 1 0 46.78 47.89 0.98 o 4 1 0 823.93 821.99 8.60 o 5 1 0 55.45 50.73 1.52 o 6 1 0 60.21 61.76 2.72 o 7 1 0 1230.87 1313.13 17.57 o 8 1 0 7.50 7.18 1.70 o 9 1 0 8.31 6.73 1.93 o 10 1 0 11.82 13.05 2.62 o 0 2 0 309.36 280.06 5.22 o 1 2 0 0.15 1.03 0.49 o 2 2 0 527.84 517.71 6.48 o 3 2 0 1556.61 1665.06 15.93 o 4 2 0 250.81 270.78 3.78 o 5 2 0 183.20 189.62 3.04 o 6 2 0 84.83 77.94 2.13 o 7 2 0 106.33 106.40 2.84 o 8 2 0 141.54 129.54 4.17 o 9 2 0 1.53 -0.11 1.94 o 1 3 0 429.73 460.49 5.23 o 2 3 0 44.32 48.87 1.61 o 3 3 0 17.99 18.23 0.78 o 4 3 0 48.19 53.61 2.02 o 5 3 0 238.13 258.48 4.36 o 6 3 0 37.38 37.05 1.95 o 7 3 0 1.87 2.48 1.64 o 8 3 0 57.50 58.42 2.95 o 9 3 0 13.50 18.66 3.30 o 0 4 0 48.48 48.22 2.38 o 1 4 0 61.04 64.06 1.90 o 2 4 0 131.57 133.00 2.48 o 3 4 0 1.79 2.50 0.79 o 4 4 0 254.21 279.94 4.90 o 5 4 0 184.03 190.68 4.56 o 6 4 0 1.25 -1.43 1.18 o 7 4 0 12.84 14.51 1.98 o 8 4 0 0.01 8.84 3.37 o 1 5 0 26.89 26.48 2.42 o 2 5 0 223.60 244.74 7.07 o 3 5 0 185.01 196.82 6.29 o 4 5 0 204.80 224.90 6.48 o 5 5 0 24.16 20.49 1.83 o 6 5 0 25.73 26.82 3.09 o 0 6 0 0.06 1.28 2.53 o 1 6 0 10.75 7.57 2.12 o 2 6 0 25.97 25.06 3.26 o 3 6 0 30.07 23.08 3.79 o 4 6 0 1.60 1.83 2.75 o -10 1 1 47.29 54.87 3.84 o -9 1 1 25.21 25.14 2.47 o -8 1 1 25.54 27.65 2.21 o -7 1 1 413.99 439.32 7.06 o -6 1 1 38.99 39.33 1.69 o -5 1 1 61.88 50.77 1.30 o -4 1 1 1012.27 1057.16 11.86 o -3 1 1 212.55 231.16 3.27 o -2 1 1 437.40 389.51 4.88 o -1 1 1 922.69 789.26 8.33 o 0 1 1 2953.28 2231.64 213.61 o 1 1 1 376.76 322.24 3.56 o 2 1 1 4.42 3.66 0.48 o 3 1 1 1.05 -0.14 0.57 o 4 1 1 102.04 100.81 1.78 o 5 1 1 51.00 43.44 1.28 o 6 1 1 0.29 -0.38 1.13 o 7 1 1 307.63 325.49 5.48 o 8 1 1 98.85 92.23 3.22 o 9 1 1 32.82 36.09 2.60 o -9 2 1 13.87 14.08 2.60 o -8 2 1 30.45 27.91 2.07 o -7 2 1 3.12 2.02 1.06 o -6 2 1 9.16 7.92 1.35 o -5 2 1 145.53 150.40 2.50 o -4 2 1 214.98 209.18 3.18 o -3 2 1 212.12 219.56 3.00 o -2 2 1 8.96 8.70 0.67 o -1 2 1 198.66 200.27 2.26 o 0 2 1 59.08 61.22 0.87 o 1 2 1 2323.94 2264.35 21.55 o 2 2 1 50.13 44.75 0.93 o 3 2 1 571.96 567.58 6.13 o 4 2 1 45.06 53.83 1.33 o 5 2 1 3.30 2.96 0.79 o 6 2 1 59.49 51.30 1.67 o 7 2 1 6.95 9.81 1.42 o 8 2 1 23.68 19.45 2.05 o 9 2 1 4.48 4.43 2.13 o -9 3 1 43.38 44.02 3.84 o -8 3 1 20.74 20.57 2.54 o -7 3 1 4.65 3.98 1.41 o -6 3 1 232.36 224.36 4.62 o -5 3 1 14.13 12.69 1.18 o -4 3 1 3.00 1.93 0.83 o -3 3 1 0.51 1.54 0.67 o -2 3 1 75.10 69.38 1.24 o -1 3 1 164.22 166.48 2.63 o 0 3 1 368.83 384.04 5.26 o 1 3 1 591.27 647.73 6.49 o 2 3 1 255.56 218.15 10.36 o 3 3 1 26.51 27.63 1.03 o 4 3 1 195.64 206.79 3.25 o 5 3 1 108.46 111.82 2.13 o 6 3 1 0.48 0.02 1.17 o 7 3 1 70.88 57.01 2.66 o 8 3 1 0.01 -0.54 1.97 o 9 3 1 3.94 2.74 3.34 o -8 4 1 3.78 1.96 3.14 o -7 4 1 68.16 60.29 2.83 o -6 4 1 103.53 98.13 3.52 o -5 4 1 200.17 213.34 6.69 o -4 4 1 152.20 162.37 3.28 o -3 4 1 39.13 42.08 1.66 o -2 4 1 535.47 548.88 6.98 o -1 4 1 0.07 0.23 0.92 o 0 4 1 178.33 189.95 3.51 o 1 4 1 3.84 2.89 1.19 o 2 4 1 124.28 134.05 2.04 o 3 4 1 40.20 35.59 2.11 o 4 4 1 516.49 562.35 7.04 o 5 4 1 208.08 217.87 5.17 o 6 4 1 7.29 8.90 2.02 o 7 4 1 0.03 1.30 1.97 o 8 4 1 2.25 1.86 3.18 o -6 5 1 0.57 -0.59 2.63 o -5 5 1 3.11 4.85 1.49 o -4 5 1 14.43 14.63 1.70 o -3 5 1 546.59 593.81 15.34 o -2 5 1 116.63 117.09 4.85 o -1 5 1 36.96 35.68 1.90 o 0 5 1 2.70 3.98 1.47 o 1 5 1 1.57 -1.09 1.25 o 2 5 1 81.07 80.41 3.86 o 3 5 1 107.50 110.02 3.89 o 4 5 1 112.53 119.67 3.49 o 5 5 1 40.32 34.48 2.95 o 6 5 1 1.90 3.04 4.69 o -4 6 1 0.00 -1.84 4.17 o -3 6 1 75.32 72.49 5.38 o -2 6 1 60.87 58.97 4.66 o -1 6 1 27.15 23.78 2.35 o 0 6 1 12.79 10.66 2.08 o 1 6 1 14.73 8.75 2.02 o 2 6 1 39.79 39.20 3.38 o 3 6 1 41.83 32.09 5.86 o 4 6 1 23.53 24.51 2.66 o -10 0 2 46.05 53.92 5.08 o -9 0 2 6.17 7.81 3.11 o -8 0 2 1.34 -0.71 2.31 o -7 0 2 3.11 1.35 3.33 o -6 0 2 0.49 0.89 1.39 o -5 0 2 208.89 217.37 6.54 o -4 0 2 210.00 220.52 6.94 o -3 0 2 790.41 766.70 16.49 o -2 0 2 1517.31 1318.54 25.49 o 1 0 2 198.71 125.96 29.13 o 2 0 2 1183.72 1092.75 16.22 o 3 0 2 209.89 187.77 3.83 o 4 0 2 1115.21 1160.15 17.39 o 5 0 2 177.76 181.78 4.81 o 6 0 2 180.68 194.21 4.57 o 7 0 2 0.18 0.55 1.90 o 8 0 2 31.73 31.00 2.74 o 9 0 2 35.18 40.84 4.15 o -10 1 2 4.21 2.64 2.68 o -9 1 2 24.74 26.01 2.42 o -8 1 2 34.37 36.66 2.18 o -7 1 2 11.82 13.50 1.39 o -6 1 2 138.61 147.12 2.83 o -5 1 2 225.48 219.91 3.62 o -4 1 2 744.95 799.37 10.37 o -3 1 2 897.36 860.73 9.76 o -2 1 2 617.44 535.03 6.71 o -1 1 2 143.73 125.78 1.44 o 0 1 2 31.97 34.67 0.60 o 1 1 2 307.30 272.78 2.93 o 2 1 2 837.64 725.15 7.74 o 3 1 2 136.36 143.88 2.05 o 4 1 2 763.10 800.12 8.71 o 5 1 2 283.80 302.74 4.20 o 6 1 2 33.49 38.06 2.12 o 7 1 2 6.39 3.60 1.38 o 8 1 2 14.57 11.53 1.66 o 9 1 2 0.75 0.03 2.26 o -9 2 2 2.89 1.90 1.79 o -8 2 2 40.84 37.41 2.33 o -7 2 2 11.88 9.30 1.04 o -6 2 2 60.17 59.04 1.70 o -5 2 2 137.69 142.55 2.80 o -4 2 2 25.09 24.28 1.15 o -3 2 2 0.47 0.20 0.73 o -2 2 2 189.91 180.40 2.18 o -1 2 2 939.17 906.82 8.65 o 0 2 2 573.57 553.36 5.32 o 1 2 2 161.79 163.82 2.26 o 2 2 2 56.16 56.30 1.13 o 3 2 2 75.17 91.43 1.59 o 4 2 2 237.51 247.22 3.66 o 5 2 2 11.57 7.60 0.88 o 6 2 2 16.77 15.20 1.08 o 7 2 2 92.15 84.24 2.91 o 8 2 2 1.51 -1.95 1.75 o 9 2 2 26.42 22.36 2.62 o -9 3 2 6.78 7.49 2.68 o -8 3 2 6.46 14.18 2.36 o -7 3 2 119.42 102.01 3.66 o -6 3 2 29.38 27.12 1.51 o -5 3 2 18.03 15.75 1.11 o -4 3 2 14.34 14.47 1.02 o -3 3 2 2.95 2.63 0.67 o -2 3 2 9.04 7.08 0.95 o -1 3 2 89.10 92.22 1.43 o 0 3 2 545.04 579.34 6.12 o 1 3 2 8.74 11.60 0.57 o 2 3 2 127.77 126.14 3.77 o 3 3 2 124.55 137.60 2.26 o 4 3 2 0.89 0.90 0.86 o 5 3 2 0.84 0.92 1.12 o 6 3 2 42.03 38.16 1.81 o 7 3 2 11.90 16.91 1.79 o 8 3 2 8.82 11.49 2.06 o -8 4 2 4.40 3.16 3.08 o -7 4 2 55.22 50.01 2.77 o -6 4 2 24.81 20.53 1.76 o -5 4 2 0.96 -0.28 1.09 o -4 4 2 17.02 19.03 1.10 o -3 4 2 56.25 55.37 1.21 o -2 4 2 23.05 23.91 1.02 o -1 4 2 42.45 41.87 1.29 o 0 4 2 58.81 57.18 2.11 o 1 4 2 65.60 60.59 2.12 o 2 4 2 5.71 5.24 0.74 o 3 4 2 15.28 13.95 1.22 o 4 4 2 75.94 77.25 2.25 o 5 4 2 4.44 4.06 0.76 o 6 4 2 116.67 115.91 3.78 o 7 4 2 24.42 24.31 3.40 o -6 5 2 0.23 -0.25 2.33 o -5 5 2 4.71 4.37 1.42 o -4 5 2 13.78 12.78 1.68 o -3 5 2 4.26 2.37 1.19 o -2 5 2 3.60 2.95 1.71 o -1 5 2 5.63 5.96 1.32 o 0 5 2 10.56 10.90 1.48 o 1 5 2 4.03 3.71 1.28 o 2 5 2 22.25 19.47 1.74 o 3 5 2 14.61 13.17 1.58 o 4 5 2 0.25 1.01 0.96 o 5 5 2 4.91 5.76 2.14 o 6 5 2 12.32 11.91 2.93 o -4 6 2 0.12 -2.56 1.71 o -3 6 2 0.40 4.50 2.72 o -2 6 2 18.69 14.23 3.21 o -1 6 2 8.97 7.24 2.02 o 0 6 2 0.61 1.27 1.90 o 1 6 2 0.82 -1.25 2.13 o 2 6 2 0.05 2.31 3.08 o 3 6 2 19.19 19.70 3.91 o 4 6 2 0.34 0.94 2.95 o -10 1 3 4.81 0.94 2.71 o -9 1 3 0.01 1.07 1.90 o -8 1 3 45.48 41.71 2.13 o -7 1 3 193.83 191.41 3.58 o -6 1 3 18.91 20.47 1.28 o -5 1 3 2.51 6.05 1.02 o -4 1 3 187.90 199.80 3.19 o -3 1 3 309.45 357.69 5.77 o -2 1 3 218.25 228.79 3.35 o -1 1 3 6.00 4.53 0.40 o 0 1 3 5061.97 4617.45 50.80 o 1 1 3 17.71 20.08 0.61 o 2 1 3 230.12 207.70 2.63 o 3 1 3 1233.63 1251.92 12.35 o 4 1 3 181.90 195.31 2.79 o 5 1 3 330.95 344.81 4.79 o 6 1 3 108.48 112.97 2.48 o 7 1 3 136.59 148.78 3.80 o 8 1 3 23.87 24.04 2.05 o 9 1 3 0.14 -0.14 2.05 o -9 2 3 4.07 0.39 2.26 o -8 2 3 69.84 62.60 4.17 o -7 2 3 43.25 37.06 1.50 o -6 2 3 21.41 20.86 1.30 o -5 2 3 0.96 0.87 0.93 o -4 2 3 172.55 209.28 3.38 o -3 2 3 288.73 310.67 3.96 o -2 2 3 384.74 398.60 4.33 o -1 2 3 2.88 1.36 0.40 o 0 2 3 0.89 2.49 0.50 o 1 2 3 216.33 190.18 2.61 o 2 2 3 1.58 1.63 0.61 o 3 2 3 24.75 21.17 1.00 o 4 2 3 6.11 8.06 0.56 o 5 2 3 57.53 58.34 1.61 o 6 2 3 8.35 7.35 1.02 o 7 2 3 310.18 314.52 7.67 o 8 2 3 12.16 9.29 1.62 o 9 2 3 1.00 1.64 2.23 o -9 3 3 11.34 14.89 2.69 o -8 3 3 88.61 77.00 4.00 o -7 3 3 9.14 9.23 1.96 o -6 3 3 33.67 32.96 1.63 o -5 3 3 21.42 19.85 1.23 o -4 3 3 7.55 6.84 0.89 o -3 3 3 14.04 12.51 0.91 o -2 3 3 67.86 65.37 2.14 o -1 3 3 1051.65 1086.82 10.22 o 0 3 3 135.26 132.81 3.80 o 1 3 3 244.16 208.84 10.87 o 2 3 3 225.27 224.08 3.28 o 3 3 3 6.81 6.33 0.81 o 4 3 3 38.39 40.42 1.68 o 5 3 3 235.99 226.09 3.70 o 6 3 3 2.12 1.86 1.51 o 7 3 3 0.60 2.17 1.58 o 8 3 3 0.33 0.25 1.49 o -8 4 3 0.43 3.02 2.74 o -7 4 3 14.56 13.32 1.79 o -6 4 3 10.42 10.66 1.32 o -5 4 3 397.91 445.31 9.19 o -4 4 3 5.30 7.73 0.86 o -3 4 3 193.19 196.93 7.14 o -2 4 3 174.37 180.87 2.49 o -1 4 3 403.86 436.40 6.59 o 0 4 3 40.90 47.25 1.35 o 1 4 3 3.79 3.65 0.61 o 2 4 3 0.08 0.34 0.68 o 3 4 3 87.09 90.54 2.27 o 4 4 3 128.36 131.28 2.71 o 5 4 3 0.76 1.77 1.14 o 6 4 3 156.22 157.47 4.74 o 7 4 3 2.34 2.13 2.19 o -6 5 3 25.63 21.82 2.93 o -5 5 3 120.18 128.06 6.02 o -4 5 3 296.40 330.38 10.11 o -3 5 3 21.63 19.70 1.81 o -2 5 3 2.31 1.58 1.26 o -1 5 3 1.11 0.72 1.41 o 0 5 3 20.95 23.79 1.64 o 1 5 3 24.43 17.11 1.82 o 2 5 3 535.22 592.55 13.81 o 3 5 3 4.82 4.40 0.87 o 4 5 3 5.06 4.35 1.30 o 5 5 3 6.00 7.13 2.13 o 6 5 3 44.04 44.85 3.31 o -4 6 3 37.17 35.23 5.40 o -3 6 3 3.86 1.71 3.57 o -2 6 3 3.13 7.76 2.48 o -1 6 3 0.39 -3.02 2.02 o 0 6 3 29.14 30.68 2.57 o 1 6 3 133.74 121.61 8.04 o 2 6 3 75.03 78.98 4.96 o 3 6 3 165.62 164.14 13.99 o -10 0 4 3.35 1.14 5.16 o -9 0 4 122.70 136.73 6.85 o -8 0 4 320.08 324.64 10.38 o -7 0 4 3573.08 3885.38 89.86 o -6 0 4 0.00 2.17 1.82 o -5 0 4 181.69 167.87 4.81 o -4 0 4 14.58 14.28 1.88 o -3 0 4 117.93 130.69 3.30 o -2 0 4 499.98 467.29 7.66 o 0 0 4 7290.68 6897.26 130.55 o 1 0 4 1700.66 1576.25 18.34 o 2 0 4 285.11 255.89 4.31 o 3 0 4 848.61 924.08 13.08 o 4 0 4 1113.05 1141.56 17.41 o 5 0 4 1.52 0.71 1.25 o 6 0 4 24.14 21.98 2.17 o 7 0 4 75.09 74.42 3.22 o 8 0 4 2.10 2.53 2.34 o 9 0 4 10.69 6.60 3.06 o -10 1 4 11.96 6.93 2.87 o -9 1 4 0.07 -0.16 2.75 o -8 1 4 260.01 267.66 8.05 o -7 1 4 1.43 0.43 1.50 o -6 1 4 195.32 197.61 4.30 o -5 1 4 57.74 54.17 1.77 o -4 1 4 24.77 33.45 1.98 o -3 1 4 579.47 597.74 7.64 o -2 1 4 72.50 65.74 1.26 o -1 1 4 842.30 819.30 7.54 o 0 1 4 12051.05 11382.79 155.93 o 1 1 4 33.46 29.73 0.69 o 2 1 4 4.54 5.86 0.65 o 3 1 4 598.50 616.78 6.60 o 4 1 4 5.58 4.04 0.78 o 5 1 4 28.20 24.70 1.12 o 6 1 4 952.44 975.92 11.55 o 7 1 4 107.82 106.81 2.76 o 8 1 4 77.28 66.27 3.83 o 9 1 4 7.40 5.39 2.29 o -9 2 4 20.18 28.72 2.25 o -8 2 4 4.04 2.60 1.75 o -7 2 4 13.94 13.17 1.21 o -6 2 4 10.88 12.35 0.95 o -5 2 4 13.54 13.81 0.75 o -4 2 4 1398.84 1496.79 14.65 o -3 2 4 0.00 -0.72 0.61 o -2 2 4 481.61 464.97 5.25 o -1 2 4 233.28 231.14 2.54 o 0 2 4 1131.97 1156.37 11.37 o 1 2 4 235.05 253.50 2.98 o 2 2 4 0.51 0.54 0.62 o 3 2 4 196.11 199.48 2.91 o 4 2 4 16.32 18.78 1.08 o 5 2 4 0.31 0.09 0.54 o 6 2 4 25.84 24.09 1.24 o 7 2 4 739.00 782.96 17.35 o 8 2 4 17.70 16.54 1.81 o 9 2 4 8.83 9.45 3.30 o -9 3 4 29.62 25.95 3.39 o -8 3 4 53.52 48.93 2.80 o -7 3 4 39.56 40.30 2.06 o -6 3 4 34.99 28.37 1.49 o -5 3 4 0.26 1.64 0.86 o -4 3 4 25.26 24.09 0.99 o -3 3 4 2.66 2.28 0.82 o -2 3 4 142.72 134.28 1.97 o -1 3 4 60.34 60.23 2.10 o 0 3 4 219.27 218.88 7.50 o 1 3 4 249.94 258.51 3.21 o 2 3 4 1.40 1.54 0.63 o 3 3 4 421.63 453.11 5.61 o 4 3 4 493.88 521.25 7.43 o 5 3 4 231.61 232.61 4.32 o 6 3 4 26.40 26.00 2.12 o 7 3 4 10.06 10.96 1.83 o 8 3 4 0.24 -1.42 2.11 o -8 4 4 14.20 16.32 2.77 o -7 4 4 9.17 8.58 1.55 o -6 4 4 13.44 12.68 1.39 o -5 4 4 80.30 87.33 3.28 o -4 4 4 0.15 -0.65 1.05 o -3 4 4 361.16 357.47 11.34 o -2 4 4 240.73 255.17 3.55 o -1 4 4 32.92 34.92 1.92 o 0 4 4 9.24 9.27 0.79 o 1 4 4 1.12 -0.34 0.55 o 2 4 4 41.86 41.16 1.53 o 3 4 4 69.98 69.29 1.76 o 4 4 4 441.36 470.95 8.43 o 5 4 4 0.08 -0.34 1.35 o 6 4 4 6.39 5.85 1.73 o 7 4 4 0.22 1.92 2.46 o -6 5 4 9.73 8.93 2.19 o -5 5 4 226.05 240.82 7.82 o -4 5 4 43.12 47.87 1.78 o -3 5 4 303.51 327.50 8.42 o -2 5 4 7.30 6.38 1.11 o -1 5 4 50.17 51.72 1.60 o 0 5 4 4.31 2.58 1.73 o 1 5 4 5.33 3.42 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