#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:41:11 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180799 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/30/2013042.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_2013042_Fobs loop_ _publ_author_name 'Ramos Silva, Manuela' 'Matos Beja, Ana' 'Paix\~ao, Jos\'e Ant\'onio' 'Sobral, Ab\'ilio J. F. N.' 'Lopes, Susana H.' 'd Rocha Gonsalves, A. M.' _publ_section_title ; Hydrogen-bonding and C---H···\p interactions in ethyl 4-acetyl-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate monohydrate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o685 _journal_page_last o687 _journal_volume 58 _journal_year 2002 _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 105.859 _cell_angle_gamma 90.000 _cell_length_a 8.9102 _cell_length_b 17.1911 _cell_length_c 10.4861 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.8085 _cod_data_source_file ln1152Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shl435' _shelx_refln_list_code 4 _shelx_f_calc_maximum 119.42 _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 3344.14 3209.18 5.15 o 2 0 0 13716.45 14108.76 122.09 o 3 0 0 599.18 569.49 1.65 o 4 0 0 87.73 62.73 0.67 o 5 0 0 40.85 37.71 0.32 o 6 0 0 23.60 19.81 0.47 o 7 0 0 63.05 74.12 1.02 o 8 0 0 11.67 14.17 0.37 o 9 0 0 65.31 71.22 0.56 o 10 0 0 43.67 54.99 0.42 o 1 1 0 45.21 39.55 0.61 o 2 1 0 58.97 50.33 2.11 o 3 1 0 1094.78 986.09 8.13 o 4 1 0 525.93 504.29 5.12 o 5 1 0 0.61 -0.01 0.55 o 6 1 0 109.58 115.38 2.47 o 7 1 0 264.32 270.21 1.89 o 8 1 0 27.80 28.77 0.41 o 9 1 0 0.03 0.25 0.50 o 10 1 0 31.35 30.16 0.34 o 0 2 0 6816.45 7302.54 5.27 o 1 2 0 2989.06 2779.51 64.67 o 2 2 0 5137.30 4977.20 91.93 o 3 2 0 643.51 564.33 4.00 o 4 2 0 168.75 184.90 1.18 o 5 2 0 38.16 35.42 1.04 o 6 2 0 220.15 189.22 1.32 o 7 2 0 23.91 24.94 1.21 o 8 2 0 106.62 101.35 0.71 o 9 2 0 64.04 77.47 0.57 o 10 2 0 50.46 56.11 0.47 o 1 3 0 959.04 887.75 15.94 o 2 3 0 6625.36 6299.59 165.58 o 3 3 0 1914.35 1780.36 3.12 o 4 3 0 64.64 56.51 2.39 o 5 3 0 215.87 227.69 1.55 o 6 3 0 61.00 49.87 0.61 o 7 3 0 599.39 548.51 8.10 o 8 3 0 12.18 11.74 0.53 o 9 3 0 2.19 2.08 0.25 o 0 4 0 444.63 462.10 1.67 o 1 4 0 0.10 1.61 0.24 o 2 4 0 13.82 6.46 0.16 o 3 4 0 1751.71 1648.18 14.97 o 4 4 0 117.89 104.35 2.42 o 5 4 0 76.98 72.95 0.51 o 6 4 0 40.03 34.49 0.37 o 7 4 0 19.98 17.97 0.36 o 8 4 0 125.66 120.19 1.47 o 9 4 0 0.19 -0.38 0.48 o 10 4 0 18.00 15.62 0.48 o 1 5 0 2204.83 2124.18 11.37 o 2 5 0 230.25 245.10 3.63 o 3 5 0 1263.54 1282.09 10.17 o 4 5 0 38.61 49.36 0.59 o 5 5 0 60.62 56.07 0.40 o 6 5 0 94.77 103.31 2.74 o 7 5 0 742.55 746.77 4.11 o 8 5 0 55.08 54.44 0.52 o 9 5 0 23.11 27.66 0.37 o 10 5 0 5.63 6.33 0.22 o 0 6 0 1292.67 1191.84 3.36 o 1 6 0 783.77 748.17 3.62 o 2 6 0 639.66 587.42 5.92 o 3 6 0 100.70 108.72 0.78 o 4 6 0 68.40 73.66 0.71 o 5 6 0 418.67 391.63 2.21 o 6 6 0 25.67 31.31 0.48 o 7 6 0 147.49 139.74 1.11 o 8 6 0 134.59 131.00 1.41 o 9 6 0 2.07 1.54 0.24 o 10 6 0 37.46 40.26 2.43 o 1 7 0 0.86 3.33 1.58 o 2 7 0 599.04 629.12 6.72 o 3 7 0 761.84 735.36 8.39 o 4 7 0 49.24 45.18 0.58 o 5 7 0 348.24 335.91 2.13 o 6 7 0 689.77 702.99 3.36 o 7 7 0 4.77 6.58 0.68 o 8 7 0 11.73 9.14 0.38 o 9 7 0 0.10 0.10 0.55 o 10 7 0 0.51 0.84 0.59 o 0 8 0 402.68 398.04 2.36 o 1 8 0 14.67 10.43 0.58 o 2 8 0 101.27 88.18 0.62 o 3 8 0 193.65 231.47 2.35 o 4 8 0 479.79 483.85 3.09 o 5 8 0 53.34 53.73 0.86 o 6 8 0 5.51 6.01 0.29 o 7 8 0 25.44 28.23 0.40 o 8 8 0 0.04 -0.28 0.51 o 9 8 0 28.04 24.30 0.75 o 1 9 0 16.11 16.17 1.27 o 2 9 0 47.05 51.62 0.36 o 3 9 0 131.04 131.05 0.93 o 4 9 0 252.20 221.17 1.55 o 5 9 0 113.22 106.23 0.75 o 6 9 0 0.90 1.04 0.33 o 7 9 0 54.06 63.64 1.68 o 8 9 0 102.16 104.10 2.52 o 9 9 0 0.99 0.71 0.20 o 0 10 0 698.97 702.36 3.67 o 1 10 0 635.77 655.54 2.55 o 2 10 0 7.90 13.80 0.27 o 3 10 0 0.09 0.22 0.27 o 4 10 0 327.51 330.40 3.49 o 5 10 0 109.65 117.97 0.85 o 6 10 0 16.54 16.70 0.35 o 7 10 0 3.03 2.23 0.26 o 8 10 0 0.42 0.18 0.44 o 9 10 0 5.39 4.80 0.28 o 1 11 0 15.16 15.20 0.28 o 2 11 0 549.19 535.95 2.86 o 3 11 0 68.34 72.60 0.99 o 4 11 0 4.77 4.97 0.43 o 5 11 0 338.54 338.67 4.51 o 6 11 0 160.68 156.80 1.09 o 7 11 0 131.85 121.14 3.55 o 8 11 0 10.68 7.14 0.56 o 9 11 0 5.93 5.77 0.93 o 0 12 0 5.59 4.45 0.35 o 1 12 0 93.34 88.68 0.93 o 2 12 0 46.31 42.92 0.62 o 3 12 0 637.30 661.24 3.19 o 4 12 0 13.87 12.41 0.34 o 5 12 0 166.39 176.90 1.48 o 6 12 0 0.25 1.44 0.64 o 7 12 0 8.43 9.02 0.30 o 8 12 0 0.38 1.13 0.21 o 1 13 0 6.21 8.45 0.30 o 2 13 0 342.82 342.84 4.37 o 3 13 0 6.37 3.77 0.28 o 4 13 0 447.07 449.96 6.61 o 5 13 0 34.00 33.96 0.84 o 6 13 0 121.47 124.32 4.73 o 7 13 0 1.14 1.02 0.51 o 8 13 0 0.09 0.17 0.35 o 0 14 0 33.84 42.99 0.65 o 1 14 0 59.16 60.01 1.73 o 2 14 0 47.48 44.37 0.51 o 3 14 0 50.78 53.47 1.26 o 4 14 0 6.74 5.00 0.30 o 5 14 0 23.46 20.53 0.38 o 6 14 0 58.60 63.79 1.90 o 7 14 0 6.31 6.00 0.24 o 1 15 0 2.61 3.76 0.29 o 2 15 0 186.75 187.71 1.32 o 3 15 0 139.28 138.54 1.09 o 4 15 0 24.44 26.64 0.51 o 5 15 0 22.87 21.18 0.47 o 6 15 0 80.02 77.86 1.63 o 7 15 0 0.12 0.02 0.24 o 0 16 0 186.36 217.13 2.17 o 1 16 0 93.65 99.17 0.69 o 2 16 0 160.55 168.84 1.32 o 3 16 0 0.20 0.85 0.38 o 4 16 0 45.74 44.78 0.46 o 5 16 0 1.25 1.09 0.55 o 6 16 0 0.04 -0.07 0.25 o 1 17 0 38.08 37.06 0.46 o 2 17 0 15.26 15.75 0.35 o 3 17 0 57.35 59.27 1.06 o 4 17 0 89.36 85.82 2.13 o 5 17 0 0.86 -0.07 1.07 o 6 17 0 0.42 0.31 0.25 o 0 18 0 396.66 397.25 3.66 o 1 18 0 146.33 146.01 1.15 o 2 18 0 5.11 5.68 0.28 o 3 18 0 3.88 2.79 0.25 o 4 18 0 16.92 14.88 0.30 o 5 18 0 0.09 0.27 0.23 o 1 19 0 28.72 28.89 0.90 o 2 19 0 0.92 1.02 0.23 o 3 19 0 48.53 51.57 1.23 o 4 19 0 3.57 2.06 0.20 o 0 20 0 141.75 136.21 1.37 o 1 20 0 41.07 38.52 0.41 o 2 20 0 0.72 -0.41 0.41 o 3 20 0 7.51 7.30 0.39 o 1 21 0 0.28 -0.06 0.38 o -10 1 1 5.42 4.57 0.46 o -9 1 1 1.01 1.04 0.64 o -8 1 1 71.00 71.39 0.56 o -7 1 1 198.90 196.37 1.44 o -6 1 1 99.73 95.73 0.68 o -5 1 1 69.29 80.36 1.18 o -4 1 1 2502.60 2575.27 6.27 o -3 1 1 166.58 169.05 0.92 o -2 1 1 1556.53 1482.75 3.73 o -1 1 1 405.45 381.03 5.63 o 0 1 1 12.46 14.25 0.51 o 1 1 1 48.96 32.14 0.43 o 2 1 1 3504.16 3236.49 3.55 o 3 1 1 101.71 84.06 0.59 o 4 1 1 3.96 10.17 4.95 o 5 1 1 741.21 800.15 2.90 o 6 1 1 129.21 115.22 0.80 o 7 1 1 2.72 2.91 0.27 o 8 1 1 4.36 3.94 0.64 o 9 1 1 7.44 8.22 0.29 o 10 1 1 18.73 16.84 0.27 o -10 2 1 101.08 105.69 1.14 o -9 2 1 27.99 28.80 0.39 o -8 2 1 137.85 137.35 0.98 o -7 2 1 174.00 170.18 1.20 o -6 2 1 25.63 24.64 0.32 o -5 2 1 61.19 62.05 0.45 o -4 2 1 638.08 655.35 2.11 o -3 2 1 1723.80 1707.15 16.86 o -2 2 1 220.93 171.97 1.27 o -1 2 1 1708.47 1319.44 254.13 o 0 2 1 1505.14 1450.67 14.95 o 1 2 1 218.19 202.01 1.25 o 2 2 1 109.82 100.91 0.95 o 3 2 1 193.29 183.47 1.05 o 4 2 1 1335.24 1326.07 3.99 o 5 2 1 1403.82 1420.50 3.91 o 6 2 1 201.96 200.15 1.40 o 7 2 1 119.14 104.57 0.74 o 8 2 1 3.21 3.87 0.47 o 9 2 1 14.40 15.93 0.32 o 10 2 1 8.16 7.47 0.22 o -10 3 1 13.61 15.67 0.29 o -9 3 1 7.13 7.68 0.44 o -8 3 1 93.32 91.58 0.65 o -7 3 1 51.48 47.25 0.47 o -6 3 1 383.58 382.21 2.23 o -5 3 1 278.54 281.14 2.38 o -4 3 1 818.94 811.60 4.04 o -3 3 1 202.83 162.24 1.64 o -2 3 1 13085.23 13814.84 394.24 o -1 3 1 3237.12 3000.57 53.19 o 0 3 1 8260.01 8672.67 53.16 o 1 3 1 300.17 273.19 0.96 o 2 3 1 1143.98 1068.17 8.97 o 3 3 1 740.38 698.20 6.80 o 4 3 1 53.13 58.78 2.03 o 5 3 1 131.84 151.94 2.13 o 6 3 1 0.02 1.28 0.26 o 7 3 1 161.88 157.42 1.12 o 8 3 1 20.38 16.64 0.66 o 9 3 1 7.69 6.52 0.33 o 10 3 1 14.84 16.34 0.54 o -10 4 1 4.46 5.40 0.23 o -9 4 1 8.10 7.07 0.29 o -8 4 1 395.39 401.34 2.67 o -7 4 1 0.47 2.09 0.54 o -6 4 1 39.58 40.61 0.39 o -5 4 1 57.13 58.83 1.52 o -4 4 1 1427.63 1441.89 14.07 o -3 4 1 0.32 6.86 2.80 o -2 4 1 3796.23 3674.68 54.22 o -1 4 1 271.19 276.74 1.01 o 0 4 1 979.73 848.36 4.25 o 1 4 1 10.71 15.25 3.88 o 2 4 1 4.02 5.14 0.15 o 3 4 1 682.43 670.76 6.85 o 4 4 1 152.71 171.93 1.19 o 5 4 1 72.20 78.92 0.56 o 6 4 1 13.79 18.21 2.91 o 7 4 1 166.82 163.03 1.85 o 8 4 1 1.51 3.62 0.31 o 9 4 1 4.48 2.93 0.24 o 10 4 1 0.01 -0.33 0.33 o -10 5 1 25.04 23.67 0.66 o -9 5 1 2.38 2.59 0.25 o -8 5 1 28.23 29.03 0.42 o -7 5 1 21.86 15.02 0.34 o -6 5 1 414.44 433.88 2.48 o -5 5 1 486.94 547.05 2.45 o -4 5 1 469.91 409.24 1.86 o -3 5 1 71.73 70.10 0.50 o -2 5 1 409.76 398.73 1.43 o -1 5 1 5488.68 5472.19 101.39 o 0 5 1 4886.25 4745.45 4.56 o 1 5 1 1089.60 990.37 10.25 o 2 5 1 533.13 513.53 4.87 o 3 5 1 3209.48 3300.69 31.07 o 4 5 1 363.56 405.30 5.86 o 5 5 1 17.69 19.46 0.30 o 6 5 1 99.86 108.76 0.77 o 7 5 1 363.01 365.68 4.66 o 8 5 1 162.54 159.36 2.88 o 9 5 1 12.30 12.63 0.29 o 10 5 1 0.33 0.85 0.34 o -10 6 1 16.69 15.64 0.55 o -9 6 1 16.61 18.98 0.56 o -8 6 1 145.66 153.67 1.09 o -7 6 1 412.13 408.89 2.67 o -6 6 1 69.48 76.24 0.70 o -5 6 1 116.64 118.27 0.84 o -4 6 1 293.34 231.42 1.49 o -3 6 1 33.62 29.81 0.26 o -2 6 1 88.30 87.91 1.69 o -1 6 1 49.17 47.98 0.34 o 0 6 1 1167.07 1130.41 6.26 o 1 6 1 183.22 161.18 0.98 o 2 6 1 859.13 904.23 12.77 o 3 6 1 3.02 7.01 0.20 o 4 6 1 23.47 33.50 0.43 o 5 6 1 277.47 242.10 1.71 o 6 6 1 25.43 22.52 0.36 o 7 6 1 5.58 4.53 0.29 o 8 6 1 9.59 8.32 0.31 o 9 6 1 48.62 41.39 0.84 o -10 7 1 12.58 9.72 0.56 o -9 7 1 1.82 2.16 0.22 o -8 7 1 244.30 245.16 1.75 o -7 7 1 28.69 23.40 1.03 o -6 7 1 27.14 33.32 0.83 o -5 7 1 222.58 207.71 1.49 o -4 7 1 1.40 4.70 0.29 o -3 7 1 2926.26 3018.04 45.93 o -2 7 1 492.83 477.40 4.76 o -1 7 1 7.81 6.37 0.68 o 0 7 1 15.52 19.33 0.21 o 1 7 1 702.52 649.28 3.50 o 2 7 1 2.95 1.99 0.43 o 3 7 1 108.05 119.87 1.33 o 4 7 1 457.00 459.29 2.30 o 5 7 1 11.57 12.23 0.62 o 6 7 1 142.82 132.84 2.38 o 7 7 1 101.54 101.93 1.57 o 8 7 1 0.33 0.59 0.59 o 9 7 1 0.20 -0.29 0.29 o -10 8 1 1.16 0.63 0.21 o -9 8 1 25.40 27.64 0.52 o -8 8 1 249.49 246.14 1.75 o -7 8 1 15.62 17.13 0.35 o -6 8 1 111.54 108.21 0.74 o -5 8 1 847.46 834.89 3.39 o -4 8 1 0.88 0.58 0.45 o -3 8 1 609.40 567.22 2.31 o -2 8 1 14.74 11.31 0.21 o -1 8 1 233.98 225.25 1.30 o 0 8 1 372.27 393.61 1.68 o 1 8 1 673.50 642.77 3.29 o 2 8 1 107.07 117.87 1.13 o 3 8 1 212.45 212.61 1.43 o 4 8 1 143.44 130.58 0.94 o 5 8 1 532.89 530.27 2.83 o 6 8 1 144.70 132.06 0.93 o 7 8 1 59.29 61.73 0.86 o 8 8 1 0.40 1.18 0.24 o 9 8 1 2.26 1.70 0.20 o -9 9 1 10.89 12.43 0.39 o -8 9 1 8.29 11.59 0.32 o -7 9 1 117.08 109.50 1.36 o -6 9 1 389.66 371.13 2.55 o -5 9 1 1.53 1.54 0.64 o -4 9 1 288.51 279.50 3.63 o -3 9 1 5.91 10.87 0.25 o -2 9 1 1003.87 1078.14 7.02 o -1 9 1 37.06 31.23 0.29 o 0 9 1 11.95 15.75 0.24 o 1 9 1 272.59 244.82 3.09 o 2 9 1 20.53 31.33 1.73 o 3 9 1 809.55 847.11 3.12 o 4 9 1 4.28 5.72 0.64 o 5 9 1 354.10 356.69 2.42 o 6 9 1 54.17 56.07 0.52 o 7 9 1 28.97 28.54 0.88 o 8 9 1 5.32 7.06 0.26 o 9 9 1 0.58 0.76 0.32 o -9 10 1 0.24 -0.38 0.38 o -8 10 1 4.30 4.91 0.27 o -7 10 1 179.55 173.69 3.60 o -6 10 1 149.67 156.27 1.57 o -5 10 1 244.33 239.21 1.93 o -4 10 1 66.68 56.16 0.45 o -3 10 1 166.74 178.40 1.27 o -2 10 1 122.72 115.50 1.66 o -1 10 1 449.71 446.58 2.12 o 0 10 1 227.39 262.09 2.33 o 1 10 1 45.70 58.73 0.41 o 2 10 1 112.44 115.54 2.45 o 3 10 1 0.90 13.78 7.06 o 4 10 1 8.76 8.56 0.95 o 5 10 1 1.75 2.23 0.28 o 6 10 1 99.68 97.44 0.68 o 7 10 1 4.41 3.31 0.40 o 8 10 1 10.00 10.25 0.27 o 9 10 1 0.69 0.33 0.21 o -9 11 1 1.32 0.09 0.35 o -8 11 1 16.28 17.00 0.69 o -7 11 1 12.00 12.03 0.33 o -6 11 1 5.79 8.96 0.67 o -5 11 1 34.08 34.93 0.43 o -4 11 1 360.30 372.04 4.49 o -3 11 1 24.69 27.43 0.35 o -2 11 1 28.92 27.30 0.34 o -1 11 1 147.89 140.21 1.48 o 0 11 1 437.03 441.72 3.23 o 1 11 1 158.17 163.30 1.13 o 2 11 1 259.09 258.34 2.06 o 3 11 1 68.47 82.16 0.92 o 4 11 1 0.44 0.37 0.33 o 5 11 1 8.48 7.09 0.77 o 6 11 1 38.06 36.45 0.46 o 7 11 1 23.90 25.62 0.38 o 8 11 1 1.05 0.74 0.47 o -8 12 1 45.85 46.68 0.98 o -7 12 1 0.04 -0.51 0.51 o -6 12 1 6.66 5.92 0.35 o -5 12 1 34.16 34.67 0.44 o -4 12 1 79.74 81.72 0.59 o -3 12 1 22.37 21.84 0.35 o -2 12 1 56.98 53.17 0.45 o -1 12 1 142.62 124.72 0.89 o 0 12 1 51.41 63.18 0.46 o 1 12 1 133.14 151.80 1.27 o 2 12 1 475.75 463.69 7.30 o 3 12 1 13.25 11.29 0.65 o 4 12 1 243.13 234.98 1.68 o 5 12 1 134.67 138.24 0.96 o 6 12 1 34.86 36.97 0.94 o 7 12 1 0.00 -0.15 0.46 o 8 12 1 3.45 2.67 0.31 o -8 13 1 3.05 1.82 0.86 o -7 13 1 1.31 0.42 0.30 o -6 13 1 32.93 31.23 0.42 o -5 13 1 2.16 3.51 0.29 o -4 13 1 62.01 66.32 0.65 o -3 13 1 6.68 7.04 0.29 o -2 13 1 5.60 6.69 0.56 o -1 13 1 36.47 36.60 0.53 o 0 13 1 26.73 28.90 0.58 o 1 13 1 21.39 17.48 0.63 o 2 13 1 84.64 80.06 0.85 o 3 13 1 150.03 153.50 1.18 o 4 13 1 234.43 242.45 1.77 o 5 13 1 49.85 51.56 0.51 o 6 13 1 10.34 10.27 0.34 o 7 13 1 94.60 104.31 0.95 o 8 13 1 25.80 24.80 4.07 o -8 14 1 2.55 1.84 0.66 o -7 14 1 34.59 34.33 1.67 o -6 14 1 0.19 0.23 0.51 o -5 14 1 73.72 72.51 0.69 o -4 14 1 124.99 120.98 3.21 o -3 14 1 18.10 20.92 0.38 o -2 14 1 3.54 3.35 0.28 o -1 14 1 6.73 7.29 0.31 o 0 14 1 138.44 150.45 2.26 o 1 14 1 38.60 40.88 0.56 o 2 14 1 44.75 48.53 0.90 o 3 14 1 20.71 21.78 0.39 o 4 14 1 12.94 15.32 0.37 o 5 14 1 0.91 0.54 0.54 o 6 14 1 0.01 0.47 0.45 o 7 14 1 0.91 1.35 0.50 o -7 15 1 0.02 0.43 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