#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/25/2212596.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_2212596_Fobs loop_ _publ_author_name 'Gasser, Gilles' 'Stoeckli-Evans, Helen' _publ_section_title ; 2-Carbamoyl-3-pyridyl benzoate ; _journal_coeditor_code HG2186 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1421 _journal_page_last o1422 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 104.457 _cell_angle_beta 100.951 _cell_angle_gamma 102.729 _cell_length_a 8.1955 _cell_length_b 10.5805 _cell_length_c 14.6556 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.8366 _[local]_cod_data_source_file hg2186Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' GG6-6 STADI4 -100DEGC' _shelx_refln_list_code 4 _shelx_f_calc_maximum 155.25 _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, -z' 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 1.25 1.19 0.09 o 2 0 0 167.65 174.84 0.92 o 3 0 0 22.30 15.20 0.34 o 4 0 0 61.15 57.29 0.79 o 5 0 0 58.00 51.57 0.90 o 6 0 0 22.13 19.42 0.65 o 7 0 0 30.24 22.32 0.73 o 8 0 0 99.03 72.62 1.24 o 9 0 0 0.91 0.37 0.16 o -8 1 0 36.87 39.41 0.94 o -7 1 0 1.72 2.29 0.34 o -6 1 0 18.12 20.60 0.66 o -5 1 0 65.23 65.37 0.99 o -4 1 0 838.69 797.89 3.12 o -3 1 0 290.99 275.36 1.41 o -2 1 0 2937.98 2840.23 13.04 o -1 1 0 24.42 23.02 0.24 o 0 1 0 40.12 50.43 0.30 o 1 1 0 1408.48 1310.21 5.94 o 2 1 0 421.16 361.60 1.49 o 3 1 0 230.39 207.94 1.32 o 4 1 0 254.15 236.37 1.70 o 5 1 0 246.43 225.82 1.95 o 6 1 0 259.18 215.49 2.17 o 7 1 0 76.85 64.04 1.22 o 8 1 0 0.41 0.03 0.18 o -9 2 0 0.11 0.35 0.16 o -8 2 0 50.59 62.17 1.19 o -7 2 0 36.63 44.17 1.03 o -6 2 0 11.79 16.03 0.59 o -5 2 0 279.14 280.38 2.01 o -4 2 0 337.13 324.69 1.86 o -3 2 0 362.68 355.69 1.66 o -2 2 0 2952.42 2913.83 13.53 o -1 2 0 79.57 76.41 0.53 o 0 2 0 9378.42 13340.84 76.86 o 1 2 0 4297.26 4940.25 20.94 o 2 2 0 2739.92 2859.72 12.84 o 3 2 0 98.00 89.36 0.94 o 4 2 0 767.98 670.76 3.18 o 5 2 0 14.10 16.41 0.57 o 6 2 0 1.58 2.81 0.32 o 7 2 0 40.99 31.82 0.87 o 8 2 0 9.90 9.64 0.43 o -9 3 0 13.57 10.97 0.44 o -8 3 0 177.86 207.44 2.17 o -7 3 0 139.53 164.14 1.94 o -6 3 0 17.46 16.57 0.60 o -5 3 0 15.49 12.30 0.44 o -4 3 0 275.45 260.14 1.70 o -3 3 0 261.43 268.30 1.51 o -2 3 0 351.78 305.23 1.42 o -1 3 0 377.58 366.90 1.50 o 0 3 0 24.36 25.99 0.38 o 1 3 0 198.65 196.68 1.16 o 2 3 0 64.58 59.85 0.74 o 3 3 0 112.90 106.03 1.13 o 4 3 0 140.48 146.77 1.56 o 5 3 0 88.83 82.40 1.31 o 6 3 0 3.68 2.73 0.34 o 7 3 0 4.39 2.95 0.29 o 8 3 0 1.06 0.53 0.16 o -9 4 0 10.91 10.68 0.44 o -8 4 0 4.15 4.44 0.38 o -7 4 0 1.80 2.42 0.32 o -6 4 0 121.64 133.53 1.63 o -5 4 0 274.87 268.36 2.07 o -4 4 0 122.68 152.14 1.37 o -3 4 0 221.77 252.56 1.57 o -2 4 0 3020.02 3320.43 15.19 o -1 4 0 281.56 274.29 1.46 o 0 4 0 78.19 72.75 0.75 o 1 4 0 652.48 746.76 2.88 o 2 4 0 399.60 439.98 2.32 o 3 4 0 45.18 55.69 0.91 o 4 4 0 0.46 0.88 0.19 o 5 4 0 15.50 14.82 0.60 o 6 4 0 51.70 50.51 1.10 o 7 4 0 5.85 3.22 0.29 o -9 5 0 20.29 19.95 0.57 o -8 5 0 85.39 95.04 1.44 o -7 5 0 524.77 571.06 3.73 o -6 5 0 9.26 10.83 0.53 o -5 5 0 8.03 8.77 0.43 o -4 5 0 438.61 468.97 2.63 o -3 5 0 425.25 465.43 2.41 o -2 5 0 218.25 237.29 1.58 o -1 5 0 133.22 128.48 1.14 o 0 5 0 74.92 91.01 0.99 o 1 5 0 46.83 59.80 0.87 o 2 5 0 0.14 0.15 0.15 o 3 5 0 16.31 20.04 0.63 o 4 5 0 0.91 0.94 0.23 o 5 5 0 4.64 4.36 0.38 o 6 5 0 1.85 1.73 0.25 o -9 6 0 0.18 0.00 0.16 o -8 6 0 2.09 1.81 0.26 o -7 6 0 209.03 229.08 2.32 o -6 6 0 121.14 128.93 1.69 o -5 6 0 72.55 79.38 1.25 o -4 6 0 1.35 1.62 0.25 o -3 6 0 12.45 16.22 0.51 o -2 6 0 2.14 3.97 0.28 o -1 6 0 220.02 234.53 1.77 o 0 6 0 214.55 213.75 1.74 o 1 6 0 382.05 390.83 2.52 o 2 6 0 146.08 161.55 1.74 o 3 6 0 14.35 12.68 0.56 o 4 6 0 9.71 10.62 0.53 o 5 6 0 0.01 0.00 0.22 o 6 6 0 9.23 9.11 0.41 o -8 7 0 53.42 58.49 1.04 o -7 7 0 247.57 262.01 2.45 o -6 7 0 6.34 6.30 0.46 o -5 7 0 12.12 14.75 0.59 o -4 7 0 14.85 14.97 0.57 o -3 7 0 45.13 46.17 0.91 o -2 7 0 200.44 227.27 1.98 o -1 7 0 4.23 4.16 0.31 o 0 7 0 15.03 14.94 0.54 o 1 7 0 67.27 73.19 1.22 o 2 7 0 142.12 157.67 1.87 o 3 7 0 56.06 50.55 1.10 o 4 7 0 33.05 26.19 0.79 o 5 7 0 20.19 17.04 0.60 o 6 7 0 20.48 15.20 0.43 o -8 8 0 77.73 75.72 1.10 o -7 8 0 34.38 41.63 0.94 o -6 8 0 233.93 245.20 2.40 o -5 8 0 8.58 6.01 0.43 o -4 8 0 83.84 98.67 1.49 o -3 8 0 5.62 7.74 0.46 o -2 8 0 48.71 48.33 1.01 o -1 8 0 255.96 273.91 2.39 o 0 8 0 0.08 1.28 0.28 o 1 8 0 20.50 22.76 0.76 o 2 8 0 0.93 1.44 0.26 o 3 8 0 13.48 15.84 0.62 o 4 8 0 5.33 4.36 0.32 o 5 8 0 11.50 6.67 0.32 o -7 9 0 12.57 11.60 0.47 o -6 9 0 23.06 21.48 0.71 o -5 9 0 2.16 2.76 0.32 o -4 9 0 1.25 1.22 0.28 o -3 9 0 23.39 23.44 0.76 o -2 9 0 11.10 15.10 0.63 o -1 9 0 634.49 702.68 4.15 o 0 9 0 281.32 301.54 2.70 o 1 9 0 14.99 19.48 0.69 o 2 9 0 11.75 11.97 0.54 o 3 9 0 0.90 1.20 0.21 o 4 9 0 0.84 0.59 0.15 o -7 10 0 2.86 2.38 0.22 o -6 10 0 8.51 5.39 0.35 o -5 10 0 0.02 0.84 0.22 o -4 10 0 66.97 66.36 1.22 o -3 10 0 26.43 28.40 0.82 o -2 10 0 42.05 44.31 1.03 o -1 10 0 19.27 24.77 0.78 o 0 10 0 76.53 83.22 1.35 o 1 10 0 0.00 -0.19 0.19 o 2 10 0 1.77 2.72 0.25 o 3 10 0 4.73 3.92 0.25 o -6 11 0 0.08 0.40 0.15 o -5 11 0 6.99 5.61 0.34 o -4 11 0 15.31 11.15 0.47 o -3 11 0 25.59 24.05 0.69 o -2 11 0 2.88 2.32 0.29 o -1 11 0 88.54 89.59 1.28 o 0 11 0 4.64 3.80 0.31 o 1 11 0 10.12 13.40 0.44 o -4 12 0 15.72 10.17 0.37 o -3 12 0 2.49 1.73 0.19 o -2 12 0 6.16 4.70 0.26 o -1 12 0 72.15 67.75 0.88 o 1 -12 1 10.02 6.57 0.32 o 2 -12 1 0.65 0.79 0.18 o 3 -12 1 11.61 10.37 0.41 o 4 -12 1 16.64 15.15 0.46 o -2 -11 1 2.05 1.67 0.18 o -1 -11 1 3.29 2.16 0.25 o 0 -11 1 7.40 5.57 0.35 o 1 -11 1 1.35 1.41 0.23 o 2 -11 1 11.58 12.71 0.53 o 3 -11 1 5.92 4.77 0.37 o 4 -11 1 0.26 0.22 0.19 o 5 -11 1 72.40 65.90 1.04 o 6 -11 1 11.95 12.10 0.41 o -3 -10 1 2.30 1.26 0.21 o -2 -10 1 4.69 3.50 0.29 o -1 -10 1 1.47 1.85 0.29 o 0 -10 1 43.54 49.94 1.07 o 1 -10 1 93.65 106.15 1.59 o 2 -10 1 21.22 22.21 0.76 o 3 -10 1 0.01 0.25 0.21 o 4 -10 1 0.33 0.51 0.23 o 5 -10 1 68.07 61.71 1.16 o 6 -10 1 7.38 6.39 0.37 o -4 -9 1 4.51 3.55 0.28 o -3 -9 1 34.43 38.19 0.88 o -2 -9 1 13.57 13.93 0.60 o -1 -9 1 65.71 69.89 1.29 o 0 -9 1 39.08 41.89 1.03 o 1 -9 1 1.79 2.03 0.34 o 2 -9 1 209.52 224.17 2.29 o 3 -9 1 11.25 13.46 0.59 o 4 -9 1 39.16 34.42 0.91 o 5 -9 1 1.69 1.06 0.25 o 6 -9 1 2.90 3.85 0.35 o 7 -9 1 67.80 66.81 1.10 o -5 -8 1 0.04 0.65 0.15 o -4 -8 1 20.86 21.88 0.69 o -3 -8 1 4.85 4.63 0.41 o -2 -8 1 15.06 15.26 0.65 o -1 -8 1 38.90 46.24 1.03 o 0 -8 1 30.13 30.76 0.84 o 1 -8 1 63.55 74.16 1.24 o 2 -8 1 160.99 167.22 1.84 o 3 -8 1 18.33 25.77 0.75 o 4 -8 1 107.25 117.41 1.62 o 5 -8 1 42.03 37.16 0.94 o 6 -8 1 288.77 286.08 2.63 o 7 -8 1 89.71 93.94 1.40 o -5 -7 1 28.32 31.68 0.79 o -4 -7 1 0.15 0.35 0.21 o -3 -7 1 0.14 -0.19 0.19 o -2 -7 1 133.49 150.59 1.81 o -1 -7 1 96.01 90.89 1.32 o 0 -7 1 173.08 169.52 1.71 o 1 -7 1 45.49 52.58 0.93 o 2 -7 1 100.53 111.50 1.35 o 3 -7 1 99.02 112.55 1.41 o 4 -7 1 0.83 5.92 0.38 o 5 -7 1 1.79 0.19 0.25 o 6 -7 1 187.85 199.84 2.17 o 7 -7 1 29.51 31.62 0.87 o 8 -7 1 68.57 76.47 1.18 o -6 -6 1 0.47 0.56 0.21 o -5 -6 1 48.24 45.16 1.04 o -4 -6 1 10.11 9.25 0.50 o -3 -6 1 21.94 24.30 0.73 o -2 -6 1 33.63 38.01 0.84 o -1 -6 1 235.49 229.87 1.86 o 0 -6 1 7.79 7.29 0.34 o 1 -6 1 0.37 0.98 0.18 o 2 -6 1 882.75 984.56 3.89 o 3 -6 1 135.82 148.63 1.46 o 4 -6 1 28.42 24.69 0.66 o 5 -6 1 37.38 38.31 0.88 o 6 -6 1 1438.56 1487.80 6.21 o 7 -6 1 208.30 221.30 2.27 o 8 -6 1 0.24 0.38 0.21 o -7 -5 1 6.73 6.80 0.37 o -6 -5 1 10.59 13.82 0.57 o -5 -5 1 26.04 24.74 0.79 o -4 -5 1 0.72 -0.21 0.21 o -3 -5 1 192.08 189.92 1.83 o -2 -5 1 100.23 109.35 1.25 o -1 -5 1 22.99 20.88 0.50 o 0 -5 1 135.21 134.48 1.17 o 1 -5 1 203.33 210.11 1.44 o 2 -5 1 205.22 217.48 1.49 o 3 -5 1 318.05 314.88 1.94 o 4 -5 1 0.26 0.93 0.18 o 5 -5 1 0.22 0.81 0.19 o 6 -5 1 185.59 194.88 2.04 o 7 -5 1 0.14 0.19 0.23 o 8 -5 1 0.02 1.51 0.25 o 9 -5 1 1.25 2.16 0.22 o -7 -4 1 5.88 6.77 0.41 o -6 -4 1 23.53 24.18 0.78 o -5 -4 1 143.02 128.66 1.69 o -4 -4 1 50.96 46.69 0.94 o -3 -4 1 1.97 2.28 0.23 o -2 -4 1 7.34 4.92 0.28 o -1 -4 1 193.41 193.16 1.30 o 0 -4 1 3.18 1.12 0.16 o 1 -4 1 681.87 692.35 2.56 o 2 -4 1 26.75 23.92 0.44 o 3 -4 1 15.99 17.03 0.43 o 4 -4 1 88.63 85.65 1.03 o 5 -4 1 115.74 112.93 1.36 o 6 -4 1 352.53 368.24 2.77 o 7 -4 1 617.78 651.28 3.94 o 8 -4 1 16.45 21.70 0.71 o 9 -4 1 3.99 4.60 0.29 o -8 -3 1 10.98 10.19 0.41 o -7 -3 1 2.64 2.16 0.29 o -6 -3 1 5.03 5.38 0.43 o -5 -3 1 25.99 24.03 0.72 o -4 -3 1 0.44 0.32 0.16 o -3 -3 1 1522.95 1458.43 5.00 o 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231.93 144.45 0.88 o -1 -1 1 6094.99 5785.86 25.71 o 0 -1 1 29.80 21.81 0.21 o 1 -1 1 871.89 831.90 3.82 o 2 -1 1 384.14 351.15 1.41 o 3 -1 1 7.75 5.66 0.24 o 4 -1 1 212.16 214.72 1.54 o 5 -1 1 1.53 5.45 0.31 o 6 -1 1 0.40 1.63 0.23 o 7 -1 1 256.27 246.10 2.39 o 8 -1 1 5.31 4.19 0.34 o 9 -1 1 17.13 16.53 0.50 o -8 0 1 12.36 11.90 0.56 o -7 0 1 1.62 0.60 0.26 o -6 0 1 20.25 17.84 0.63 o -5 0 1 37.36 38.19 0.76 o -4 0 1 5.33 5.88 0.28 o -3 0 1 46.81 37.00 0.52 o -2 0 1 530.53 313.17 1.26 o -1 0 1 363.71 201.53 0.75 o 0 0 1 541.20 555.73 2.51 o 1 0 1 27.63 21.22 0.25 o 2 0 1 111.72 89.79 0.68 o 3 0 1 0.03 0.06 0.12 o 4 0 1 822.23 741.46 3.15 o 5 0 1 187.48 168.44 1.65 o 6 0 1 244.87 212.53 2.14 o 7 0 1 19.55 20.04 0.71 o 8 0 1 53.17 43.83 0.93 o -8 1 1 0.75 0.63 0.25 o -7 1 1 2.98 4.23 0.38 o -6 1 1 1.83 2.09 0.28 o -5 1 1 0.92 1.44 0.21 o -4 1 1 294.48 275.11 1.68 o -3 1 1 205.18 185.39 1.14 o -2 1 1 1337.40 1090.87 4.79 o -1 1 1 8407.57 9244.11 52.36 o 0 1 1 821.62 798.46 3.67 o 1 1 1 2091.50 2137.46 9.92 o 2 1 1 182.78 148.32 0.96 o 3 1 1 54.18 53.70 0.69 o 4 1 1 757.36 706.58 3.19 o 5 1 1 118.42 121.14 1.46 o 6 1 1 320.91 294.33 2.59 o 7 1 1 216.52 177.44 2.04 o 8 1 1 17.40 13.43 0.53 o -8 2 1 93.71 111.16 1.60 o -7 2 1 98.76 116.59 1.63 o -6 2 1 118.59 130.41 1.58 o -5 2 1 49.06 47.47 0.82 o -4 2 1 481.45 514.18 2.38 o -3 2 1 689.20 604.09 2.33 o -2 2 1 989.79 866.94 3.27 o -1 2 1 2063.41 2113.07 9.78 o 0 2 1 505.30 561.57 2.09 o 1 2 1 168.33 162.55 0.95 o 2 2 1 27.31 24.17 0.44 o 3 2 1 288.81 278.22 1.75 o 4 2 1 137.04 121.95 1.36 o 5 2 1 164.86 152.54 1.73 o 6 2 1 2.75 2.64 0.32 o 7 2 1 0.47 0.95 0.22 o 8 2 1 10.92 9.19 0.40 o -9 3 1 8.53 6.58 0.40 o -8 3 1 0.04 0.50 0.25 o -7 3 1 70.66 78.44 1.34 o -6 3 1 0.48 0.82 0.22 o -5 3 1 118.80 123.94 1.36 o -4 3 1 992.34 960.35 3.63 o -3 3 1 885.73 894.89 3.23 o -2 3 1 546.90 533.51 2.07 o -1 3 1 1046.61 1099.66 4.86 o 0 3 1 132.61 127.24 0.89 o 1 3 1 17.06 17.50 0.38 o 2 3 1 543.63 541.50 2.41 o 3 3 1 58.85 62.48 0.91 o 4 3 1 194.54 190.18 1.83 o 5 3 1 251.87 229.53 2.23 o 6 3 1 218.63 205.61 2.20 o 7 3 1 39.49 34.71 0.84 o -9 4 1 6.24 6.30 0.35 o -8 4 1 36.85 44.07 1.00 o -7 4 1 25.99 27.74 0.84 o -6 4 1 89.69 89.11 1.34 o -5 4 1 85.46 85.98 1.16 o -4 4 1 135.65 137.64 1.30 o -3 4 1 202.64 189.88 1.38 o -2 4 1 590.43 603.82 2.44 o -1 4 1 510.60 494.84 2.12 o 0 4 1 125.30 123.36 1.03 o 1 4 1 260.57 280.74 1.70 o 2 4 1 366.30 383.83 2.24 o 3 4 1 1.31 3.23 0.28 o 4 4 1 7.68 6.40 0.41 o 5 4 1 31.90 31.33 0.88 o 6 4 1 0.11 0.29 0.19 o -9 5 1 0.62 1.03 0.21 o -8 5 1 6.17 7.48 0.46 o -7 5 1 2.66 6.02 0.44 o -6 5 1 158.49 162.37 1.86 o -5 5 1 15.78 18.10 0.57 o -4 5 1 20.18 13.58 0.47 o -3 5 1 1429.43 1574.92 5.54 o -2 5 1 82.22 88.84 0.99 o -1 5 1 2.16 1.82 0.19 o 0 5 1 113.22 124.27 1.19 o 1 5 1 271.89 289.05 1.97 o 2 5 1 50.84 65.74 1.03 o 3 5 1 25.61 25.66 0.73 o 4 5 1 6.83 6.61 0.44 o 5 5 1 78.69 74.92 1.34 o 6 5 1 3.98 4.04 0.32 o -9 6 1 0.20 0.04 0.16 o -8 6 1 0.22 0.87 0.22 o -7 6 1 23.81 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