#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/00/2200033.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_2200033_Fobs loop_ _publ_author_name 'Slouf, Miroslav' _publ_section_title ; 3-Carboxypyridinium chloride ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o61 _journal_page_last o62 _journal_volume 57 _journal_year 2001 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.555 _cell_angle_gamma 90.000 _cell_length_a 7.1704 _cell_length_b 6.6685 _cell_length_c 7.4937 _exptl_crystal_F_000 164.00 _reflns_d_resolution_high 0.8399 _[local]_cod_data_source_file cf6022Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NIKCL in P21/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 47.07 _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' '-x, -y, -z' 'x, -y-1/2, 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 0 188.71 169.82 4.13 o 2 0 0 613.05 602.34 13.08 o 3 0 0 1139.97 1190.60 29.07 o 4 0 0 215.60 211.23 5.65 o 5 0 0 286.57 298.92 8.27 o 6 0 0 88.31 84.90 2.61 o 7 0 0 140.59 132.40 5.66 o 8 0 0 3.64 -0.67 1.56 o 1 1 0 575.04 513.26 11.93 o 2 1 0 9.27 10.51 0.36 o 3 1 0 80.28 70.96 1.19 o 4 1 0 161.55 195.20 2.73 o 5 1 0 72.78 78.37 1.60 o 6 1 0 64.29 66.85 1.85 o 7 1 0 34.43 25.58 1.12 o 8 1 0 13.39 14.15 1.45 o 1 2 0 108.74 102.99 3.94 o 2 2 0 357.93 353.52 7.88 o 3 2 0 658.24 688.87 13.78 o 4 2 0 133.15 130.03 1.95 o 5 2 0 198.35 207.64 3.07 o 6 2 0 63.94 61.82 1.49 o 7 2 0 100.18 98.74 2.51 o 8 2 0 3.17 2.24 1.17 o 1 3 0 72.40 83.22 2.58 o 2 3 0 6.80 6.13 0.33 o 3 3 0 69.52 67.11 1.47 o 4 3 0 39.33 44.00 0.88 o 5 3 0 42.74 44.89 0.95 o 6 3 0 43.96 43.35 1.32 o 7 3 0 18.56 13.32 0.90 o 0 4 0 2215.24 2387.66 109.68 o 1 4 0 24.41 23.93 0.68 o 2 4 0 117.37 127.43 2.87 o 3 4 0 193.29 205.63 4.78 o 4 4 0 40.63 40.20 1.03 o 5 4 0 78.83 80.66 1.85 o 6 4 0 27.20 27.58 0.94 o 7 4 0 39.99 41.39 1.89 o 1 5 0 2.28 1.10 0.50 o 2 5 0 2.17 2.57 0.35 o 3 5 0 39.70 40.34 1.21 o 4 5 0 3.10 1.66 0.38 o 5 5 0 14.94 13.74 0.60 o 6 5 0 18.02 16.49 0.75 o 0 6 0 375.89 389.60 19.19 o 1 6 0 4.09 3.71 1.06 o 2 6 0 35.94 42.27 1.68 o 3 6 0 46.98 43.90 2.13 o 4 6 0 8.94 7.04 0.68 o 5 6 0 22.77 18.97 1.01 o 1 7 0 0.09 -0.35 0.49 o 2 7 0 0.25 0.55 0.64 o 3 7 0 12.05 11.52 1.26 o -8 0 1 5.21 8.38 1.89 o -7 0 1 67.54 70.79 3.51 o -6 0 1 54.55 52.37 2.69 o -5 0 1 221.31 235.47 8.48 o -4 0 1 15.87 23.11 1.36 o -3 0 1 94.39 88.60 2.67 o -2 0 1 281.48 277.45 5.76 o -1 0 1 429.74 395.91 10.63 o 0 0 1 41.33 36.84 1.00 o 1 0 1 1744.34 1717.16 38.06 o 2 0 1 977.98 951.17 17.52 o 3 0 1 8.63 8.25 0.25 o 4 0 1 191.59 197.70 3.99 o 5 0 1 16.40 15.91 0.48 o 6 0 1 32.13 30.66 1.40 o 7 0 1 0.07 0.00 0.55 o 8 0 1 13.91 10.48 2.12 o -8 1 1 2.76 3.09 0.91 o -7 1 1 8.71 12.02 1.10 o -6 1 1 10.30 11.37 0.91 o -5 1 1 92.43 92.25 2.13 o -4 1 1 600.97 591.37 12.78 o -3 1 1 165.44 171.72 3.48 o -2 1 1 1057.02 1058.14 24.85 o -1 1 1 17.96 12.46 0.40 o 0 1 1 1.82 0.22 0.12 o 1 1 1 1118.56 1135.27 17.82 o 2 1 1 644.74 627.58 8.74 o 3 1 1 347.97 335.30 4.79 o 4 1 1 8.57 10.82 0.29 o 5 1 1 89.98 85.76 1.47 o 6 1 1 9.66 9.36 0.43 o 7 1 1 78.43 75.52 2.47 o 8 1 1 32.25 30.25 2.86 o -8 2 1 5.97 5.76 1.11 o -7 2 1 57.40 58.01 2.65 o -6 2 1 45.48 40.40 1.47 o -5 2 1 174.99 181.51 3.90 o -4 2 1 15.04 17.68 0.72 o -3 2 1 93.07 83.88 1.90 o -2 2 1 148.71 140.97 2.63 o -1 2 1 295.79 273.07 5.27 o 0 2 1 5.25 6.47 0.33 o 1 2 1 985.72 965.93 17.00 o 2 2 1 613.97 588.45 10.16 o 3 2 1 1.21 1.77 0.15 o 4 2 1 162.76 167.07 2.73 o 5 2 1 10.09 10.80 0.48 o 6 2 1 31.36 31.16 0.80 o 7 2 1 0.12 0.71 0.88 o -7 3 1 4.51 5.60 0.74 o -6 3 1 5.65 6.80 0.58 o -5 3 1 33.95 31.92 1.01 o -4 3 1 254.06 260.37 6.03 o -3 3 1 65.46 71.92 1.43 o -2 3 1 330.90 320.24 6.77 o -1 3 1 0.37 0.52 0.22 o 0 3 1 0.04 0.22 0.33 o 1 3 1 315.32 315.95 8.06 o 2 3 1 182.02 177.88 3.24 o 3 3 1 128.32 119.02 1.84 o 4 3 1 3.10 2.81 0.26 o 5 3 1 48.05 47.83 1.19 o 6 3 1 2.96 2.76 0.34 o 7 3 1 40.62 37.27 1.35 o -7 4 1 33.21 33.23 1.78 o -6 4 1 24.31 25.57 1.06 o -5 4 1 86.69 91.17 2.98 o -4 4 1 10.27 9.15 0.58 o -3 4 1 60.31 58.67 1.58 o -2 4 1 30.92 28.65 0.65 o -1 4 1 150.92 156.95 4.63 o 0 4 1 2.94 2.83 0.68 o 1 4 1 296.64 310.02 11.86 o 2 4 1 204.27 205.72 5.92 o 3 4 1 1.17 0.88 0.25 o 4 4 1 93.00 97.50 2.65 o 5 4 1 2.91 3.69 0.37 o 6 4 1 22.00 21.19 0.85 o 7 4 1 0.17 0.06 1.06 o -6 5 1 2.07 2.37 0.58 o -5 5 1 6.17 3.97 0.65 o -4 5 1 68.39 71.88 2.78 o -3 5 1 16.35 18.35 0.79 o -2 5 1 76.89 82.12 2.35 o -1 5 1 1.69 1.83 0.29 o 0 5 1 0.02 -0.44 0.44 o 1 5 1 67.25 65.41 2.77 o 2 5 1 27.89 26.30 0.95 o 3 5 1 28.66 27.85 0.83 o 4 5 1 0.30 0.06 0.35 o 5 5 1 17.62 17.43 0.70 o 6 5 1 0.21 0.14 0.40 o -5 6 1 27.05 23.69 1.74 o -4 6 1 4.23 2.70 0.83 o -3 6 1 21.20 23.91 1.44 o -2 6 1 3.89 3.18 0.50 o -1 6 1 57.53 60.83 2.48 o 0 6 1 4.36 5.35 0.82 o 1 6 1 73.51 82.13 3.51 o 2 6 1 50.18 53.66 1.59 o 3 6 1 1.65 1.66 0.40 o 4 6 1 32.69 33.27 1.26 o 5 6 1 0.59 0.82 0.48 o -4 7 1 14.28 9.63 2.17 o -3 7 1 3.34 2.66 1.33 o -2 7 1 15.93 11.31 1.55 o -1 7 1 1.60 2.49 0.99 o 0 7 1 0.01 0.06 0.84 o 1 7 1 13.00 12.60 1.37 o 2 7 1 3.42 3.07 0.74 o 3 7 1 5.18 5.35 0.82 o -8 0 2 104.20 102.46 6.18 o -7 0 2 0.14 1.33 0.82 o -6 0 2 30.85 28.24 1.98 o -5 0 2 7.74 6.82 0.27 o -4 0 2 563.42 544.71 12.64 o -3 0 2 29.66 24.95 0.74 o -2 0 2 770.48 774.17 23.73 o -1 0 2 2054.34 2120.23 52.98 o 0 0 2 0.23 0.88 0.17 o 1 0 2 738.66 709.07 17.05 o 2 0 2 0.54 0.39 0.17 o 3 0 2 649.27 631.36 12.89 o 4 0 2 36.15 40.13 1.04 o 5 0 2 1.05 0.39 0.22 o 6 0 2 105.99 110.81 3.76 o 7 0 2 25.19 23.33 2.30 o -8 1 2 5.44 6.37 1.06 o -7 1 2 60.48 63.76 2.73 o -6 1 2 19.66 20.16 0.94 o -5 1 2 41.15 41.42 1.20 o -4 1 2 5.16 4.28 0.20 o -3 1 2 121.87 121.53 2.80 o -2 1 2 763.25 785.43 14.32 o -1 1 2 7.22 8.00 0.25 o 0 1 2 37.85 46.78 0.94 o 1 1 2 156.02 141.23 2.46 o 2 1 2 7.36 6.22 0.27 o 3 1 2 3.18 2.85 0.17 o 4 1 2 480.76 488.88 7.05 o 5 1 2 65.01 66.31 1.25 o 6 1 2 7.56 8.14 0.37 o 7 1 2 16.88 15.18 1.43 o -8 2 2 77.43 72.86 4.18 o -7 2 2 0.01 -0.27 0.70 o -6 2 2 22.78 23.69 0.80 o -5 2 2 8.40 7.99 0.45 o -4 2 2 348.09 347.53 5.93 o -3 2 2 24.08 21.57 0.62 o -2 2 2 409.21 403.68 8.43 o -1 2 2 1116.40 1111.70 26.91 o 0 2 2 0.16 1.08 0.28 o 1 2 2 438.75 419.50 8.36 o 2 2 2 2.80 3.32 0.21 o 3 2 2 391.80 386.71 6.91 o 4 2 2 29.69 30.39 0.79 o 5 2 2 0.18 0.33 0.24 o 6 2 2 78.99 82.14 1.82 o 7 2 2 17.17 16.30 0.86 o -7 3 2 40.83 39.46 1.87 o -6 3 2 6.11 5.25 0.34 o -5 3 2 43.99 45.89 1.21 o -4 3 2 5.46 5.94 0.47 o -3 3 2 88.69 87.80 1.92 o -2 3 2 302.51 287.92 5.71 o -1 3 2 1.95 2.85 0.34 o 0 3 2 39.75 39.94 1.30 o 1 3 2 66.84 63.60 1.85 o 2 3 2 22.10 21.85 0.61 o 3 3 2 0.78 1.11 0.22 o 4 3 2 281.98 295.87 6.38 o 5 3 2 32.65 36.58 0.96 o 6 3 2 11.10 10.60 0.64 o 7 3 2 13.17 14.70 1.22 o -7 4 2 0.07 0.69 0.59 o -6 4 2 10.59 11.41 0.65 o -5 4 2 6.85 7.54 0.57 o -4 4 2 106.28 112.89 3.16 o -3 4 2 11.82 12.42 0.61 o -2 4 2 92.40 87.45 2.96 o -1 4 2 279.14 287.87 7.81 o 0 4 2 0.29 0.06 0.28 o 1 4 2 146.96 147.54 4.08 o 2 4 2 6.91 7.39 0.42 o 3 4 2 113.81 117.33 2.45 o 4 4 2 16.11 13.52 0.50 o 5 4 2 0.14 0.08 0.33 o 6 4 2 34.46 33.65 1.26 o -6 5 2 0.58 1.16 0.50 o -5 5 2 28.10 29.43 1.29 o -4 5 2 4.41 2.83 0.50 o -3 5 2 39.12 42.06 1.46 o -2 5 2 81.65 77.90 4.47 o -1 5 2 7.43 4.88 1.12 o 0 5 2 25.47 28.00 1.34 o 1 5 2 19.48 16.69 1.10 o 2 5 2 19.96 21.43 0.95 o 3 5 2 0.13 0.22 0.29 o 4 5 2 104.96 118.80 3.33 o 5 5 2 9.48 9.24 0.70 o -5 6 2 3.00 2.00 0.84 o -4 6 2 22.56 22.83 1.42 o -3 6 2 3.48 2.66 1.16 o -2 6 2 16.51 14.26 0.81 o -1 6 2 54.16 55.76 3.67 o 0 6 2 0.00 0.67 0.72 o 1 6 2 42.93 41.27 2.01 o 2 6 2 4.42 3.68 0.44 o 3 6 2 23.60 26.60 1.03 o 4 6 2 6.02 4.57 0.56 o -3 7 2 10.53 10.86 1.37 o -2 7 2 18.04 9.49 1.61 o -1 7 2 3.30 2.21 1.04 o 0 7 2 8.18 8.81 1.11 o 1 7 2 4.05 1.60 1.11 o 2 7 2 7.02 4.53 1.33 o 3 7 2 0.01 -0.12 0.81 o -8 0 3 9.59 8.95 1.74 o -7 0 3 23.48 25.38 1.95 o -6 0 3 372.87 380.27 9.04 o -5 0 3 77.13 73.38 1.91 o -4 0 3 316.97 310.23 8.96 o -3 0 3 88.59 91.60 2.71 o -2 0 3 28.35 35.65 1.06 o -1 0 3 190.58 185.91 4.49 o 0 0 3 588.18 572.57 13.03 o 1 0 3 1643.19 1758.71 42.81 o 2 0 3 94.00 87.39 2.23 o 3 0 3 131.59 128.33 2.87 o 4 0 3 104.76 104.84 2.59 o 5 0 3 247.86 254.00 5.95 o 6 0 3 63.18 63.23 2.01 o 7 0 3 10.42 8.51 1.09 o -8 1 3 9.61 6.71 1.07 o -7 1 3 0.67 0.30 0.64 o -6 1 3 441.28 452.50 9.36 o -5 1 3 0.39 0.61 0.16 o -4 1 3 98.97 95.98 1.87 o -3 1 3 435.34 421.64 8.62 o -2 1 3 661.93 702.29 12.34 o -1 1 3 1450.18 1458.97 25.84 o 0 1 3 5.37 7.65 0.30 o 1 1 3 146.40 137.49 2.47 o 2 1 3 3.07 6.79 0.30 o 3 1 3 111.10 107.91 1.70 o 4 1 3 7.80 8.80 0.36 o 5 1 3 476.77 497.33 8.98 o 6 1 3 38.17 40.74 1.08 o 7 1 3 0.03 0.00 0.40 o -8 2 3 7.47 7.40 1.42 o -7 2 3 19.69 20.20 0.80 o -6 2 3 274.37 288.63 7.45 o -5 2 3 43.35 44.44 1.05 o -4 2 3 229.40 229.60 5.66 o -3 2 3 40.58 42.53 1.12 o -2 2 3 5.87 7.96 0.35 o -1 2 3 97.99 101.18 2.02 o 0 2 3 405.72 407.77 7.31 o 1 2 3 948.37 1009.07 16.71 o 2 2 3 89.48 89.23 1.85 o 3 2 3 103.79 106.47 1.79 o 4 2 3 65.53 66.01 1.37 o 5 2 3 191.52 196.49 4.81 o 6 2 3 45.38 42.63 1.48 o 7 2 3 8.92 7.52 0.64 o -7 3 3 0.18 0.06 0.28 o -6 3 3 231.57 242.80 6.79 o -5 3 3 0.06 -0.08 0.22 o -4 3 3 46.99 48.19 1.34 o -3 3 3 225.09 234.71 4.80 o -2 3 3 199.64 207.14 4.44 o -1 3 3 556.18 556.17 11.13 o 0 3 3 0.18 1.71 0.34 o 1 3 3 54.06 46.94 1.43 o 2 3 3 0.02 0.42 0.34 o 3 3 3 49.57 49.09 1.33 o 4 3 3 6.62 5.86 0.47 o 5 3 3 241.91 262.34 8.25 o 6 3 3 20.76 22.51 1.00 o -7 4 3 10.56 9.39 1.14 o -6 4 3 119.31 127.89 3.87 o -5 4 3 9.88 9.52 0.63 o -4 4 3 99.31 100.86 3.33 o -3 4 3 5.07 4.55 0.43 o -2 4 3 0.79 0.80 0.33 o -1 4 3 22.60 22.13 0.95 o 0 4 3 161.67 175.01 5.35 o 1 4 3 255.54 277.95 7.92 o 2 4 3 63.66 69.59 2.48 o 3 4 3 55.93 59.36 2.10 o 4 4 3 21.10 21.32 0.90 o 5 4 3 91.33 98.71 2.99 o 6 4 3 19.34 16.75 1.16 o -6 5 3 74.98 71.54 3.90 o -5 5 3 0.01 -0.33 0.45 o -4 5 3 17.21 15.71 0.84 o -3 5 3 82.32 88.90 3.65 o -2 5 3 31.59 29.01 1.32 o -1 5 3 141.12 146.73 4.95 o 0 5 3 0.06 -0.11 0.40 o 1 5 3 12.41 10.84 0.79 o 2 5 3 0.47 0.45 0.67 o 3 5 3 15.81 16.53 0.73 o 4 5 3 3.28 3.17 0.49 o 5 5 3 75.93 70.87 3.98 o -5 6 3 1.67 0.67 0.67 o -4 6 3 29.65 28.05 1.49 o -3 6 3 0.45 0.03 0.54 o -2 6 3 1.81 4.16 0.82 o -1 6 3 5.23 5.15 0.88 o 0 6 3 44.58 48.23 2.58 o 1 6 3 52.15 52.25 2.80 o 2 6 3 25.85 29.51 2.02 o 3 6 3 21.69 21.23 1.43 o 4 6 3 5.48 2.84 0.82 o -3 7 3 21.22 9.91 1.59 o -2 7 3 4.39 2.49 1.38 o -1 7 3 29.57 25.61 2.41 o 0 7 3 0.00 0.72 1.27 o 1 7 3 2.34 3.83 1.60 o 2 7 3 0.14 -0.06 1.57 o -8 0 4 24.86 25.83 2.80 o -7 0 4 16.73 16.51 0.79 o -6 0 4 0.00 0.22 0.22 o -5 0 4 647.97 650.62 19.92 o -4 0 4 0.90 1.54 0.39 o -3 0 4 112.24 100.10 2.98 o -2 0 4 345.08 367.53 9.48 o -1 0 4 60.38 61.76 1.76 o 0 0 4 44.14 41.40 1.34 o 1 0 4 305.99 303.61 8.08 o 2 0 4 451.89 457.44 12.19 o 3 0 4 1.37 2.04 0.45 o 4 0 4 78.00 81.75 2.29 o 5 0 4 22.90 23.33 1.08 o 6 0 4 77.15 72.56 3.17 o -8 1 4 30.98 32.25 2.42 o -7 1 4 7.19 6.71 0.96 o -6 1 4 0.47 0.91 0.22 o -5 1 4 14.06 14.31 0.65 o -4 1 4 98.61 97.93 1.98 o -3 1 4 101.95 93.88 1.94 o -2 1 4 151.66 152.05 2.93 o -1 1 4 19.48 15.42 0.49 o 0 1 4 121.21 118.26 2.62 o 1 1 4 136.74 121.22 2.38 o 2 1 4 34.59 42.91 1.01 o 3 1 4 190.62 187.58 3.11 o 4 1 4 7.70 7.30 0.37 o 5 1 4 0.71 0.60 0.33 o 6 1 4 1.91 2.01 0.39 o -7 2 4 16.38 16.76 1.26 o -6 2 4 0.34 0.27 0.22 o -5 2 4 480.60 484.55 12.11 o -4 2 4 3.02 3.53 0.38 o -3 2 4 79.82 74.43 1.64 o -2 2 4 252.93 264.50 5.16 o -1 2 4 35.11 34.50 0.86 o 0 2 4 49.36 49.52 1.15 o 1 2 4 175.82 182.76 3.29 o 2 2 4 321.41 335.03 6.11 o 3 2 4 0.16 0.80 0.32 o 4 2 4 63.05 64.67 1.44 o 5 2 4 22.44 21.02 0.77 o 6 2 4 56.79 56.80 2.46 o -7 3 4 6.65 5.34 0.78 o -6 3 4 0.48 0.89 0.29 o -5 3 4 12.72 11.54 0.56 o -4 3 4 54.54 52.32 1.46 o -3 3 4 31.38 27.15 0.89 o -2 3 4 108.62 114.23 3.07 o -1 3 4 8.39 7.38 0.52 o 0 3 4 77.33 77.59 1.98 o 1 3 4 66.09 67.36 1.39 o 2 3 4 7.43 10.00 0.56 o 3 3 4 102.06 106.50 3.26 o 4 3 4 0.92 1.24 0.37 o 5 3 4 0.02 -0.20 0.46 o 6 3 4 0.62 1.57 1.33 o -6 4 4 1.47 0.69 0.57 o -5 4 4 211.34 229.49 5.83 o -4 4 4 5.75 4.83 0.45 o -3 4 4 34.16 32.96 1.15 o -2 4 4 109.72 112.83 3.56 o -1 4 4 10.50 8.93 0.66 o 0 4 4 43.26 46.10 1.68 o 1 4 4 45.12 43.72 1.61 o 2 4 4 131.74 136.91 4.15 o 3 4 4 0.18 0.30 0.53 o 4 4 4 34.39 33.88 1.42 o 5 4 4 16.40 13.79 1.18 o -5 5 4 7.07 5.27 0.76 o -4 5 4 18.06 17.87 1.16 o -3 5 4 4.24 3.81 0.68 o -2 5 4 51.99 53.28 1.96 o -1 5 4 2.97 2.58 0.68 o 0 5 4 29.63 32.42 1.55 o 1 5 4 20.42 22.23 1.34 o 2 5 4 0.51 0.13 0.59 o 3 5 4 32.48 33.23 1.72 o 4 5 4 0.07 -0.17 0.63 o -4 6 4 3.72 3.40 0.71 o 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