#------------------------------------------------------------------------------ #$Date: 2010-05-06 17:22:57 +0300 (Thu, 06 May 2010) $ #$Revision: 1157 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017610.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_2017610_Fobs loop_ _publ_author_name 'Quiroga, Jairo' 'Portilla, Jaime' 'Hursthouse, Michael B.' 'Cobo, Justo' 'Glidewell, Christopher' _publ_section_title ; 5-Amino-1-benzoyl-3-methylpyrazole: complex sheets built from N---H···N, C---H···O and C---H···\p(arene) hydrogen bonds ; _journal_coeditor_code GG3230 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o159 _journal_page_last o162 _journal_volume 66 _journal_year 2010 _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 106.119 _cell_angle_gamma 90.000 _cell_length_a 14.7443 _cell_length_b 5.7669 _cell_length_c 12.0082 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file gg3230Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pjp1t' _shelx_refln_list_code 4 _shelx_f_calc_maximum 101.64 _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 3 0 0 115.78 92.61 3.94 o 4 0 0 5595.95 5875.76 162.77 o 5 0 0 44.57 38.04 2.03 o 6 0 0 147.42 155.80 4.40 o 7 0 0 118.75 115.43 3.41 o 8 0 0 1877.73 1897.04 52.82 o 9 0 0 86.28 87.74 3.34 o 10 0 0 369.71 381.01 10.51 o 11 0 0 394.09 449.62 11.61 o 12 0 0 0.00 0.25 1.23 o 13 0 0 80.88 89.94 4.73 o 14 0 0 8.74 10.73 2.34 o 15 0 0 75.62 73.61 5.98 o 16 0 0 114.96 116.83 7.31 o 17 0 0 1.64 -3.27 3.27 o 2 1 0 183.52 150.42 2.51 o 3 1 0 50.14 55.47 1.33 o 4 1 0 8103.17 8416.99 145.09 o 5 1 0 618.75 587.74 9.72 o 6 1 0 268.06 256.30 4.80 o 7 1 0 289.32 290.50 5.09 o 8 1 0 12.30 13.88 0.99 o 9 1 0 27.51 33.75 1.61 o 10 1 0 29.79 31.31 2.05 o 11 1 0 28.60 30.36 1.75 o 12 1 0 313.04 342.57 8.41 o 13 1 0 27.46 26.44 1.72 o 14 1 0 14.94 13.47 1.95 o 15 1 0 2.81 6.52 1.58 o 16 1 0 4.51 2.86 2.13 o 17 1 0 13.95 12.93 2.36 o 0 2 0 708.94 671.52 11.84 o 1 2 0 73.65 62.73 2.49 o 2 2 0 585.19 562.45 8.60 o 3 2 0 260.96 246.93 3.79 o 4 2 0 719.24 764.86 10.55 o 5 2 0 525.51 538.79 7.84 o 6 2 0 137.84 150.20 2.46 o 7 2 0 122.74 121.44 2.66 o 8 2 0 369.59 397.47 6.93 o 9 2 0 6.53 9.53 1.12 o 10 2 0 151.97 157.98 4.03 o 11 2 0 78.43 75.31 2.55 o 12 2 0 27.64 34.09 2.02 o 13 2 0 118.26 127.73 4.45 o 14 2 0 466.09 488.57 19.09 o 15 2 0 1.53 1.94 1.88 o 16 2 0 4.26 4.40 2.32 o 1 3 0 74.83 82.57 2.34 o 2 3 0 214.96 197.85 3.41 o 3 3 0 469.28 468.20 6.02 o 4 3 0 0.03 1.78 0.79 o 5 3 0 11.83 13.61 1.17 o 6 3 0 168.43 172.26 3.30 o 7 3 0 19.03 18.75 1.19 o 8 3 0 40.55 46.51 1.96 o 9 3 0 16.72 17.63 1.38 o 10 3 0 504.11 518.68 13.93 o 11 3 0 76.22 77.71 3.10 o 12 3 0 98.27 97.67 3.48 o 13 3 0 138.74 142.07 5.95 o 14 3 0 14.45 9.26 2.40 o 15 3 0 109.10 100.65 5.62 o 0 4 0 71.18 71.37 3.03 o 1 4 0 220.01 223.88 3.80 o 2 4 0 107.34 110.59 2.80 o 3 4 0 273.24 277.33 5.85 o 4 4 0 41.76 44.40 1.75 o 5 4 0 98.54 100.86 2.57 o 6 4 0 9.39 5.77 1.01 o 7 4 0 250.49 275.39 6.10 o 8 4 0 0.02 -0.25 1.12 o 9 4 0 48.26 55.95 2.36 o 10 4 0 30.97 27.14 1.72 o 11 4 0 26.65 21.59 2.57 o 12 4 0 0.08 0.05 2.03 o 13 4 0 9.35 7.49 4.53 o 14 4 0 13.56 8.76 2.51 o 1 5 0 72.49 83.84 2.52 o 2 5 0 244.79 257.20 5.44 o 3 5 0 89.10 86.80 3.41 o 4 5 0 857.29 878.72 17.99 o 5 5 0 11.39 11.83 1.82 o 6 5 0 4.25 3.14 1.35 o 7 5 0 13.68 17.11 1.36 o 8 5 0 142.30 127.32 3.91 o 9 5 0 50.58 56.23 2.49 o 10 5 0 91.97 96.14 4.49 o 11 5 0 14.45 11.45 5.49 o 12 5 0 103.03 130.06 7.14 o 0 6 0 601.96 642.45 19.06 o 1 6 0 115.74 123.55 3.64 o 2 6 0 73.77 71.45 2.89 o 3 6 0 355.85 372.93 8.22 o 4 6 0 75.41 77.33 2.71 o 5 6 0 2.72 2.36 1.75 o 6 6 0 34.23 32.80 2.85 o 7 6 0 155.19 134.00 6.66 o 8 6 0 319.81 363.53 24.31 o 9 6 0 95.24 101.04 7.58 o 1 7 0 55.64 53.72 7.30 o 2 7 0 11.66 11.71 2.89 o 3 7 0 0.35 2.38 2.43 o -17 1 1 191.37 194.19 9.29 o -16 1 1 2.08 1.55 1.60 o -15 1 1 0.04 -0.81 2.07 o -14 1 1 50.01 49.82 2.57 o -13 1 1 77.62 72.76 3.13 o -12 1 1 23.05 29.38 2.81 o -11 1 1 6.15 8.34 2.31 o -10 1 1 209.60 198.72 4.89 o -9 1 1 0.11 2.01 2.19 o -8 1 1 1511.77 1575.59 26.27 o -7 1 1 12.63 14.83 1.37 o -6 1 1 225.22 203.32 4.51 o -5 1 1 2070.46 2016.94 32.33 o -3 1 1 2739.22 2677.49 37.59 o -2 1 1 2266.97 2093.93 26.63 o -1 1 1 252.05 221.18 3.47 o 0 1 1 57.15 54.88 1.26 o 1 1 1 1199.17 1144.36 13.79 o 2 1 1 246.66 214.67 4.40 o 3 1 1 563.77 543.46 110.04 o 4 1 1 34.81 36.77 1.29 o 5 1 1 215.86 208.87 5.09 o 6 1 1 93.23 101.07 2.08 o 7 1 1 917.35 932.23 23.81 o 8 1 1 0.00 1.05 0.70 o 9 1 1 80.01 87.28 3.42 o 10 1 1 217.11 219.00 4.64 o 11 1 1 97.21 98.75 3.84 o 12 1 1 29.05 28.71 2.04 o 13 1 1 19.66 19.29 1.96 o 14 1 1 385.72 399.43 15.12 o 15 1 1 52.85 46.19 3.13 o 16 1 1 308.71 295.91 10.98 o -17 2 1 3.13 4.24 2.06 o -16 2 1 233.28 242.15 11.01 o -15 2 1 12.91 11.42 1.94 o -14 2 1 39.86 33.39 3.23 o -13 2 1 0.16 -0.56 1.02 o -12 2 1 0.51 -0.36 1.16 o -11 2 1 0.12 1.72 1.35 o -10 2 1 48.48 48.87 2.71 o -9 2 1 12.64 17.61 1.30 o -8 2 1 186.10 164.29 3.39 o -7 2 1 5.15 3.02 0.82 o -6 2 1 25.14 20.13 1.28 o -5 2 1 1508.20 1515.61 21.09 o -4 2 1 54.78 53.46 1.47 o -3 2 1 299.48 303.19 4.38 o -2 2 1 5.63 9.13 0.74 o -1 2 1 570.44 564.25 8.80 o 0 2 1 438.96 385.77 5.78 o 1 2 1 12.80 14.12 0.95 o 2 2 1 0.65 1.31 0.74 o 3 2 1 160.91 160.92 2.50 o 4 2 1 118.81 119.36 12.80 o 5 2 1 449.66 472.40 8.40 o 6 2 1 39.52 35.36 1.39 o 7 2 1 50.09 41.34 2.74 o 8 2 1 2.69 4.96 1.07 o 9 2 1 321.10 308.25 5.88 o 10 2 1 203.56 207.40 4.54 o 11 2 1 207.40 211.33 5.26 o 12 2 1 0.13 0.77 1.02 o 13 2 1 0.30 0.31 1.65 o 14 2 1 182.79 187.32 7.48 o 15 2 1 101.16 96.99 4.26 o 16 2 1 1.27 2.34 2.85 o -16 3 1 0.12 1.31 2.33 o -15 3 1 23.37 17.23 2.27 o -14 3 1 68.69 71.61 4.44 o -13 3 1 0.87 0.52 1.75 o -12 3 1 20.14 16.89 1.41 o -11 3 1 56.86 53.30 2.47 o -10 3 1 107.45 107.00 3.13 o -9 3 1 0.02 1.12 0.88 o -8 3 1 5.72 5.43 1.35 o -7 3 1 149.73 153.52 3.39 o -6 3 1 36.87 39.71 2.22 o -5 3 1 0.60 3.42 0.95 o -4 3 1 96.86 86.94 1.94 o -3 3 1 305.08 327.78 5.25 o -2 3 1 2.78 3.27 0.77 o -1 3 1 77.52 82.03 2.07 o 0 3 1 361.05 388.68 5.64 o 1 3 1 213.82 219.18 3.27 o 2 3 1 365.09 394.02 5.78 o 3 3 1 230.90 230.52 3.83 o 4 3 1 35.52 43.14 1.37 o 5 3 1 256.79 259.30 3.86 o 6 3 1 90.22 110.62 2.83 o 7 3 1 96.95 85.45 3.37 o 8 3 1 0.53 1.90 0.87 o 9 3 1 107.36 111.00 3.29 o 10 3 1 2.53 0.44 1.23 o 11 3 1 7.18 5.05 1.77 o 12 3 1 4.77 3.79 1.13 o 13 3 1 22.38 19.90 2.28 o 14 3 1 0.55 0.88 2.34 o 15 3 1 4.22 4.05 3.05 o -14 4 1 17.78 16.44 6.86 o -13 4 1 127.46 123.37 6.86 o -12 4 1 212.55 200.34 7.51 o -11 4 1 23.41 21.56 1.64 o -10 4 1 2.11 0.68 1.15 o -9 4 1 168.00 170.38 5.24 o -8 4 1 145.44 146.59 5.38 o -7 4 1 62.04 63.81 4.29 o -6 4 1 9.96 8.17 0.94 o -5 4 1 132.13 128.70 3.13 o -4 4 1 5.78 8.90 1.74 o -3 4 1 0.03 0.27 1.01 o -2 4 1 73.46 76.80 2.04 o -1 4 1 175.64 170.84 3.34 o 0 4 1 22.38 17.99 1.51 o 1 4 1 50.85 58.72 1.82 o 2 4 1 0.13 3.12 1.03 o 3 4 1 86.71 87.52 2.22 o 4 4 1 2.57 5.25 1.02 o 5 4 1 0.81 0.31 1.00 o 6 4 1 286.45 281.57 5.33 o 7 4 1 241.21 233.66 4.96 o 8 4 1 247.62 245.76 7.02 o 9 4 1 8.63 8.14 1.22 o 10 4 1 77.62 79.00 3.45 o 11 4 1 4.00 4.77 1.57 o 12 4 1 31.15 27.84 2.64 o 13 4 1 1.90 0.71 2.00 o 14 4 1 14.02 11.82 3.28 o -12 5 1 58.37 48.84 10.22 o -11 5 1 22.61 16.36 2.24 o -10 5 1 1.71 1.71 1.57 o -9 5 1 0.27 0.50 1.24 o -8 5 1 1.26 1.61 1.17 o -7 5 1 78.41 83.20 2.73 o -6 5 1 108.22 110.11 4.72 o -5 5 1 143.40 140.24 4.28 o -4 5 1 62.73 64.44 5.50 o -3 5 1 45.92 47.63 2.67 o -2 5 1 63.39 69.05 2.29 o -1 5 1 250.07 255.92 5.18 o 0 5 1 109.14 116.09 4.02 o 1 5 1 1.44 3.06 1.30 o 2 5 1 129.90 139.38 3.45 o 3 5 1 486.16 519.22 11.31 o 4 5 1 4.36 6.90 1.92 o 5 5 1 189.24 202.27 8.09 o 6 5 1 42.39 39.46 2.42 o 7 5 1 214.16 200.13 5.73 o 8 5 1 16.42 11.48 1.37 o 9 5 1 46.09 33.73 3.11 o 10 5 1 16.36 19.89 3.07 o 11 5 1 40.36 37.90 4.04 o 12 5 1 14.68 14.06 3.63 o -9 6 1 15.39 13.18 2.98 o -8 6 1 37.90 28.38 5.51 o -7 6 1 14.86 10.66 1.92 o -6 6 1 128.19 132.56 5.05 o -5 6 1 46.20 49.89 2.27 o -4 6 1 15.95 17.01 1.99 o -3 6 1 6.54 11.15 2.22 o -2 6 1 0.36 0.62 1.10 o -1 6 1 108.67 108.35 3.55 o 0 6 1 0.39 1.31 1.34 o 1 6 1 3.79 3.52 1.51 o 2 6 1 249.78 256.34 6.45 o 3 6 1 11.56 9.67 1.47 o 4 6 1 0.27 0.91 1.74 o 5 6 1 45.72 46.25 3.35 o 6 6 1 166.24 164.67 7.36 o 7 6 1 3.37 4.86 2.45 o 8 6 1 25.99 36.06 4.15 o -3 7 1 58.46 58.11 5.56 o -2 7 1 28.69 23.75 4.11 o -1 7 1 50.12 49.78 4.61 o 0 7 1 2.29 2.01 2.76 o 1 7 1 4.79 5.36 2.19 o 2 7 1 24.50 25.41 3.98 o -17 0 2 92.22 93.39 7.14 o -16 0 2 79.38 71.32 5.52 o -15 0 2 61.60 65.01 5.10 o -14 0 2 91.21 92.17 6.02 o -13 0 2 26.27 23.84 2.01 o -12 0 2 865.22 866.09 27.90 o -11 0 2 16.17 21.90 2.95 o -10 0 2 242.46 249.89 7.76 o -9 0 2 22.35 22.54 1.84 o -8 0 2 169.59 158.82 4.92 o -7 0 2 460.33 445.42 18.49 o -6 0 2 62.73 44.83 2.68 o -5 0 2 2450.72 2309.56 62.30 o -4 0 2 10329.82 11005.73 427.13 o -3 0 2 4566.21 4847.33 112.90 o -1 0 2 106.70 85.75 3.56 o 0 0 2 398.27 289.77 31.58 o 1 0 2 7652.95 8147.93 185.51 o 2 0 2 120.20 98.99 3.95 o 3 0 2 1808.52 1746.14 232.85 o 4 0 2 8.03 253.88 171.11 o 5 0 2 58.34 51.40 2.27 o 6 0 2 784.48 799.99 19.01 o 7 0 2 64.31 70.65 2.58 o 8 0 2 0.14 0.14 1.35 o 9 0 2 581.72 595.64 15.62 o 10 0 2 389.08 396.45 13.89 o 11 0 2 49.81 55.62 8.56 o 12 0 2 146.51 136.13 7.70 o 13 0 2 35.27 30.73 3.37 o 14 0 2 316.06 337.49 16.91 o 15 0 2 57.62 62.59 6.60 o 16 0 2 174.50 169.53 11.73 o -17 1 2 31.30 23.50 3.27 o -16 1 2 8.88 10.02 2.34 o -15 1 2 42.19 40.03 3.10 o -14 1 2 5.99 3.99 1.42 o -13 1 2 27.02 29.79 1.97 o -12 1 2 95.27 96.33 3.31 o -11 1 2 103.05 110.35 4.04 o -10 1 2 33.20 27.70 1.79 o -9 1 2 103.78 106.79 2.96 o -8 1 2 486.80 456.57 8.85 o -7 1 2 547.41 514.31 10.35 o -6 1 2 6.71 4.12 0.91 o -5 1 2 580.85 533.22 9.82 o -4 1 2 872.93 822.70 12.00 o -3 1 2 9199.19 9976.36 191.46 o -2 1 2 133.41 143.01 2.57 o -1 1 2 216.71 204.18 4.07 o 0 1 2 211.95 186.72 3.10 o 1 1 2 108.62 120.86 2.94 o 2 1 2 12.52 6.51 1.34 o 3 1 2 8.69 11.36 5.25 o 4 1 2 591.98 592.39 11.41 o 5 1 2 246.80 244.63 4.19 o 6 1 2 312.53 313.55 6.28 o 7 1 2 160.02 168.16 4.40 o 8 1 2 0.66 1.49 0.74 o 9 1 2 3.87 2.39 0.89 o 10 1 2 49.45 47.52 2.01 o 11 1 2 55.85 51.80 2.43 o 12 1 2 0.25 -0.95 0.95 o 13 1 2 23.65 21.79 1.79 o 14 1 2 125.41 136.40 5.53 o 15 1 2 175.22 187.43 8.27 o 16 1 2 79.27 73.99 5.05 o -17 2 2 52.05 51.97 4.54 o -16 2 2 0.22 -1.30 1.53 o -15 2 2 1.93 3.78 1.67 o -14 2 2 8.63 9.58 2.02 o -13 2 2 31.33 26.06 1.99 o -12 2 2 31.71 29.64 2.42 o -11 2 2 209.26 216.02 6.03 o -10 2 2 0.53 2.02 1.23 o -9 2 2 405.55 397.63 6.23 o -8 2 2 600.96 573.95 8.08 o -7 2 2 2942.15 2999.57 34.40 o -6 2 2 12.84 15.56 1.02 o -5 2 2 4.32 2.81 0.66 o -4 2 2 417.85 407.32 5.71 o -3 2 2 118.41 128.21 2.27 o -2 2 2 6.06 5.10 0.63 o -1 2 2 19.95 16.92 0.69 o 0 2 2 892.09 873.37 11.30 o 1 2 2 43.27 43.31 1.30 o 2 2 2 198.10 193.81 3.80 o 3 2 2 118.30 114.26 2.97 o 4 2 2 311.52 320.27 4.84 o 5 2 2 617.63 636.53 9.67 o 6 2 2 3.68 190.38 266.32 o 7 2 2 43.09 53.14 3.17 o 8 2 2 48.48 50.45 2.22 o 9 2 2 11.96 12.74 1.40 o 10 2 2 0.25 0.72 0.83 o 11 2 2 492.18 497.98 12.91 o 12 2 2 21.42 24.39 2.11 o 13 2 2 0.48 1.27 1.32 o 14 2 2 16.19 16.50 2.06 o 15 2 2 307.41 319.56 18.01 o -16 3 2 56.17 50.88 4.26 o -15 3 2 9.84 5.24 2.11 o -14 3 2 64.60 57.81 4.27 o -13 3 2 47.19 47.36 2.97 o -12 3 2 10.30 8.64 1.14 o -11 3 2 336.16 328.13 7.51 o -10 3 2 119.22 114.18 3.27 o -9 3 2 132.96 134.85 3.29 o -8 3 2 123.24 132.43 3.23 o -7 3 2 17.03 20.77 1.37 o -6 3 2 15.54 22.46 1.31 o -5 3 2 17.02 15.56 1.58 o -4 3 2 97.27 93.24 2.25 o -3 3 2 29.32 33.39 1.48 o -2 3 2 483.73 497.98 8.20 o -1 3 2 85.93 98.15 2.64 o 0 3 2 474.23 510.66 7.66 o 1 3 2 550.83 586.00 7.82 o 2 3 2 57.78 61.35 1.55 o 3 3 2 52.04 53.75 1.55 o 4 3 2 179.32 183.51 4.30 o 5 3 2 31.13 33.39 1.15 o 6 3 2 204.47 194.50 4.23 o 7 3 2 146.36 154.06 3.62 o 8 3 2 4.48 6.78 1.01 o 9 3 2 35.86 34.01 1.72 o 10 3 2 301.00 290.17 7.47 o 11 3 2 217.81 204.21 5.95 o 12 3 2 10.51 12.57 1.62 o 13 3 2 34.03 34.75 2.57 o 14 3 2 0.05 4.74 2.06 o -14 4 2 5.04 8.56 2.28 o -13 4 2 0.01 0.90 1.32 o -12 4 2 2.79 2.45 1.12 o -11 4 2 11.04 12.38 1.76 o -10 4 2 17.85 16.01 1.58 o -9 4 2 58.54 55.32 3.50 o -8 4 2 0.07 0.54 1.02 o -7 4 2 181.12 161.51 3.55 o -6 4 2 362.46 346.41 6.23 o -5 4 2 407.31 446.34 9.16 o -4 4 2 0.01 0.67 0.95 o -3 4 2 389.80 394.39 5.86 o -2 4 2 291.90 283.12 5.52 o -1 4 2 242.82 265.94 4.45 o 0 4 2 23.05 27.65 1.60 o 1 4 2 715.94 750.43 10.59 o 2 4 2 104.34 104.32 7.50 o 3 4 2 5.31 3.90 1.04 o 4 4 2 109.93 103.39 3.37 o 5 4 2 3.97 7.83 1.41 o 6 4 2 41.28 48.36 1.77 o 7 4 2 57.96 45.92 1.92 o 8 4 2 0.21 0.86 1.18 o 9 4 2 88.54 80.58 3.73 o 10 4 2 7.42 8.89 1.37 o 11 4 2 20.77 15.69 1.92 o 12 4 2 29.42 28.50 2.92 o 13 4 2 5.03 5.96 1.98 o -12 5 2 22.24 25.56 3.41 o -11 5 2 6.48 5.80 1.47 o -10 5 2 8.28 9.65 1.52 o -9 5 2 3.19 4.89 1.20 o -8 5 2 27.56 29.56 2.12 o -7 5 2 7.30 6.28 2.16 o -6 5 2 127.14 117.98 3.68 o -5 5 2 31.86 25.80 1.70 o 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