#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/28/2222846.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_2222846_Fobs loop_ _publ_author_name 'Boer\'e, Ren\'e T.' 'Hassan, Mohammad R.' _publ_section_title ; 4-Hydrazinopyridinium chloride ; _journal_coeditor_code PV2178 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1833 _journal_volume 65 _journal_year 2009 _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 95.316 _cell_angle_gamma 90.000 _cell_length_a 6.9526 _cell_length_b 6.4340 _cell_length_c 7.7432 _exptl_crystal_F_000 152.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file pv2178Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 4-PyNHNH2Cl (RB09002) in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 104.20 _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 0 871.25 811.06 6.82 o 2 0 0 344.99 350.29 2.59 o 3 0 0 685.95 697.74 5.27 o 4 0 0 94.82 91.75 0.77 o 5 0 0 270.73 269.51 2.08 o 6 0 0 17.83 17.17 0.43 o 7 0 0 89.64 91.91 1.43 o 8 0 0 42.91 43.45 0.88 o 1 1 0 461.33 438.51 2.80 o 2 1 0 822.71 842.87 4.70 o 3 1 0 78.61 79.77 0.47 o 4 1 0 129.58 128.34 0.73 o 5 1 0 167.02 162.84 1.13 o 6 1 0 113.52 115.09 0.95 o 7 1 0 183.42 179.70 1.71 o 8 1 0 39.21 38.16 0.57 o 0 2 0 10857.03 10346.67 240.54 o 1 2 0 426.38 450.66 2.37 o 2 2 0 165.86 169.73 0.88 o 3 2 0 437.87 443.39 2.44 o 4 2 0 79.51 77.14 0.60 o 5 2 0 202.64 200.74 1.37 o 6 2 0 15.52 15.31 0.29 o 7 2 0 78.71 82.64 0.76 o 8 2 0 36.01 37.29 0.57 o 1 3 0 61.59 74.49 0.44 o 2 3 0 424.09 439.91 2.58 o 3 3 0 27.61 30.53 0.26 o 4 3 0 99.42 100.17 0.74 o 5 3 0 101.96 98.45 0.76 o 6 3 0 75.90 75.58 0.65 o 7 3 0 134.44 134.52 1.04 o 8 3 0 26.01 27.07 0.56 o 0 4 0 2672.92 2734.26 20.29 o 1 4 0 97.03 111.18 0.62 o 2 4 0 47.01 47.56 0.35 o 3 4 0 194.96 194.06 1.32 o 4 4 0 44.22 42.22 0.41 o 5 4 0 110.15 111.09 0.93 o 6 4 0 9.36 9.24 0.20 o 7 4 0 50.54 51.72 0.64 o 1 5 0 5.51 6.52 0.11 o 2 5 0 159.74 163.16 1.14 o 3 5 0 12.45 13.16 0.22 o 4 5 0 50.14 49.25 0.50 o 5 5 0 44.38 43.60 0.49 o 6 5 0 43.04 42.77 0.57 o 7 5 0 74.05 74.80 0.96 o 0 6 0 807.79 798.80 6.64 o 1 6 0 25.84 26.29 0.33 o 2 6 0 16.35 16.52 0.26 o 3 6 0 85.85 83.80 0.76 o 4 6 0 17.63 17.06 0.32 o 5 6 0 52.89 52.09 0.64 o 6 6 0 3.32 3.85 0.18 o 1 7 0 1.48 0.96 0.11 o 2 7 0 53.34 56.75 0.65 o 3 7 0 6.10 5.54 0.21 o 4 7 0 19.02 20.29 0.38 o 0 8 0 264.72 249.46 4.47 o 1 8 0 10.85 9.52 0.51 o 2 8 0 4.22 4.34 0.28 o -9 0 1 77.07 76.35 1.36 o -8 0 1 53.40 54.18 1.00 o -7 0 1 106.72 100.06 1.49 o -6 0 1 53.34 52.86 0.73 o -5 0 1 1.63 1.57 0.09 o -4 0 1 107.18 108.16 0.89 o -3 0 1 205.83 198.64 2.29 o -2 0 1 802.59 772.57 6.84 o -1 0 1 6.41 6.23 0.10 o 0 0 1 14.80 22.04 0.30 o 1 0 1 1351.35 1418.92 11.83 o 2 0 1 1.45 1.62 0.04 o 3 0 1 34.42 23.47 0.24 o 4 0 1 425.39 460.99 3.42 o 5 0 1 19.32 18.35 0.45 o 6 0 1 40.51 43.01 0.61 o 7 0 1 200.88 194.03 2.55 o 8 0 1 29.92 32.70 0.73 o -8 1 1 14.90 14.40 0.39 o -7 1 1 29.05 30.95 0.42 o -6 1 1 609.38 602.04 4.17 o -5 1 1 617.72 622.95 3.65 o -4 1 1 231.47 227.82 1.19 o -3 1 1 125.29 138.54 0.77 o -2 1 1 505.98 521.49 3.62 o -1 1 1 1384.43 1458.04 12.55 o 0 1 1 2.13 2.22 0.03 o 1 1 1 1.50 2.79 0.05 o 2 1 1 2007.26 2048.27 10.77 o 3 1 1 0.06 2.45 0.05 o 4 1 1 12.64 9.41 0.11 o 5 1 1 312.18 316.15 1.92 o 6 1 1 17.25 16.59 0.23 o 7 1 1 44.10 44.56 0.60 o 8 1 1 4.50 4.41 0.18 o -8 2 1 44.65 45.15 0.62 o -7 2 1 91.51 88.59 0.88 o -6 2 1 46.38 45.92 0.44 o -5 2 1 0.88 0.65 0.06 o -4 2 1 63.59 62.64 0.47 o -3 2 1 132.14 120.87 0.78 o -2 2 1 445.81 436.62 2.70 o -1 2 1 3.02 3.57 0.05 o 0 2 1 9.11 7.17 0.07 o 1 2 1 726.60 759.19 5.23 o 2 2 1 0.04 0.09 0.04 o 3 2 1 20.03 12.51 0.13 o 4 2 1 335.59 353.16 2.10 o 5 2 1 20.38 19.90 0.24 o 6 2 1 35.45 37.38 0.39 o 7 2 1 170.55 167.50 1.32 o 8 2 1 26.71 28.86 1.67 o -8 3 1 10.33 11.11 0.27 o -7 3 1 19.96 21.28 0.30 o -6 3 1 435.85 430.80 2.82 o -5 3 1 393.63 393.50 2.56 o -4 3 1 153.78 150.87 1.07 o -3 3 1 92.89 101.14 0.68 o -2 3 1 220.69 225.84 1.23 o -1 3 1 627.68 638.57 3.94 o 0 3 1 7.60 5.64 0.08 o 1 3 1 10.47 9.60 0.10 o 2 3 1 920.03 939.48 4.68 o 3 3 1 0.02 0.50 0.03 o 4 3 1 14.31 13.77 0.19 o 5 3 1 204.30 204.77 1.41 o 6 3 1 9.98 9.92 0.23 o 7 3 1 31.49 31.23 0.46 o 8 3 1 2.95 3.34 0.17 o -7 4 1 56.32 55.64 0.61 o -6 4 1 29.33 29.06 0.33 o -5 4 1 0.48 0.32 0.05 o -4 4 1 21.23 19.90 0.24 o -3 4 1 56.21 50.18 0.43 o -2 4 1 161.43 158.06 1.08 o -1 4 1 1.59 2.13 0.06 o 0 4 1 5.18 3.52 0.10 o 1 4 1 263.67 274.41 1.48 o 2 4 1 0.18 0.03 0.03 o 3 4 1 8.84 6.39 0.25 o 4 4 1 181.71 183.55 1.39 o 5 4 1 15.46 14.87 0.28 o 6 4 1 23.73 24.27 0.39 o 7 4 1 101.91 100.27 1.03 o -7 5 1 8.71 9.78 0.28 o -6 5 1 232.46 225.55 1.61 o -5 5 1 199.87 198.52 1.54 o -4 5 1 65.59 65.58 0.62 o -3 5 1 47.68 49.40 0.46 o -2 5 1 74.59 74.47 0.60 o -1 5 1 225.01 229.32 1.52 o 0 5 1 4.82 4.65 0.09 o 1 5 1 5.68 5.27 0.11 o 2 5 1 325.88 324.86 2.30 o 3 5 1 0.20 0.09 0.04 o 4 5 1 7.69 7.34 0.19 o 5 5 1 99.94 98.88 1.00 o 6 5 1 4.71 5.07 0.19 o 7 5 1 16.31 16.92 0.42 o -6 6 1 12.89 13.88 0.29 o -5 6 1 0.25 0.30 0.07 o -4 6 1 7.39 6.59 0.18 o -3 6 1 22.07 22.31 0.35 o -2 6 1 66.74 65.15 0.69 o -1 6 1 1.61 1.65 0.10 o 0 6 1 2.67 3.08 0.18 o 1 6 1 113.09 113.08 0.85 o 2 6 1 0.20 0.27 0.08 o 3 6 1 3.79 3.76 0.15 o 4 6 1 75.58 75.95 0.82 o 5 6 1 7.18 7.29 0.22 o 6 6 1 11.61 11.92 0.33 o -4 7 1 19.06 20.09 0.36 o -3 7 1 18.88 18.87 0.33 o -2 7 1 23.52 23.59 0.37 o -1 7 1 76.25 75.67 0.87 o 0 7 1 1.33 1.59 0.18 o 1 7 1 1.26 1.21 0.11 o 2 7 1 108.70 106.25 1.03 o 3 7 1 0.12 0.19 0.08 o 4 7 1 2.40 2.45 0.14 o -2 8 1 23.67 24.28 0.54 o -1 8 1 1.37 1.20 0.21 o 0 8 1 0.28 1.89 0.26 o 1 8 1 42.82 42.31 1.20 o 2 8 1 0.61 0.58 0.11 o -8 0 2 156.03 156.67 2.28 o -7 0 2 14.88 14.20 0.45 o -6 0 2 51.76 53.26 0.73 o -5 0 2 118.46 120.42 1.32 o -4 0 2 596.82 633.20 5.14 o -3 0 2 873.03 921.00 6.91 o -2 0 2 327.38 327.00 2.44 o -1 0 2 697.26 706.58 7.62 o 0 0 2 817.39 806.43 11.06 o 1 0 2 1286.43 1256.41 14.75 o 2 0 2 68.53 78.17 0.65 o 3 0 2 7.60 6.35 0.12 o 4 0 2 61.20 56.84 0.53 o 5 0 2 146.21 146.59 1.21 o 6 0 2 0.82 1.00 0.12 o 7 0 2 136.15 136.98 1.93 o 8 0 2 46.70 46.78 1.37 o -8 1 2 0.05 0.15 0.09 o -7 1 2 84.16 79.18 0.81 o -6 1 2 78.13 73.90 0.74 o -5 1 2 2.35 2.90 0.08 o -4 1 2 180.42 163.97 1.04 o -3 1 2 8.34 3.97 0.05 o -2 1 2 311.56 326.83 1.73 o -1 1 2 478.19 468.40 2.64 o 0 1 2 112.77 135.26 0.83 o 1 1 2 577.77 567.62 3.19 o 2 1 2 130.50 130.62 0.77 o 3 1 2 1346.49 1393.12 8.23 o 4 1 2 9.46 15.39 0.17 o 5 1 2 143.18 131.23 0.88 o 6 1 2 77.62 87.27 0.69 o 7 1 2 11.37 10.15 0.26 o 8 1 2 21.09 23.69 1.46 o -8 2 2 132.04 131.76 1.58 o -7 2 2 11.79 12.25 0.27 o -6 2 2 45.39 46.50 0.45 o -5 2 2 90.01 89.68 0.70 o -4 2 2 418.78 435.83 2.59 o -3 2 2 562.56 596.93 3.48 o -2 2 2 186.52 184.22 1.00 o -1 2 2 424.61 426.52 3.11 o 0 2 2 394.57 400.80 2.22 o 1 2 2 761.76 755.03 4.28 o 2 2 2 24.80 29.71 0.27 o 3 2 2 2.85 2.55 0.06 o 4 2 2 54.01 48.89 0.36 o 5 2 2 131.20 133.45 0.96 o 6 2 2 0.77 1.00 0.08 o 7 2 2 117.22 116.99 1.24 o 8 2 2 39.77 42.36 0.88 o -8 3 2 0.11 0.09 0.08 o -7 3 2 61.37 59.38 0.57 o -6 3 2 55.59 54.80 0.51 o -5 3 2 0.25 0.29 0.05 o -4 3 2 133.26 126.44 0.92 o -3 3 2 17.03 13.48 0.19 o -2 3 2 117.97 120.22 0.69 o -1 3 2 273.22 263.01 1.50 o 0 3 2 74.67 75.50 0.49 o 1 3 2 179.55 179.74 1.05 o 2 3 2 86.05 82.52 0.58 o 3 3 2 704.23 730.05 4.26 o 4 3 2 7.88 10.69 0.20 o 5 3 2 98.59 93.32 0.90 o 6 3 2 49.08 51.81 0.60 o 7 3 2 8.68 7.79 0.22 o 8 3 2 15.52 17.04 0.55 o -7 4 2 6.92 7.21 0.16 o -6 4 2 29.39 29.58 0.46 o -5 4 2 48.71 48.16 0.47 o -4 4 2 197.25 196.51 1.37 o -3 4 2 228.48 232.15 1.55 o -2 4 2 77.80 78.86 0.57 o -1 4 2 151.97 150.47 0.86 o 0 4 2 111.41 113.51 0.71 o 1 4 2 283.99 282.46 1.63 o 2 4 2 2.16 2.71 0.12 o 3 4 2 1.24 1.36 0.07 o 4 4 2 33.40 32.05 0.85 o 5 4 2 85.63 84.50 0.86 o 6 4 2 0.70 0.81 0.10 o 7 4 2 72.73 73.88 0.84 o -7 5 2 33.48 34.19 0.44 o -6 5 2 25.20 26.42 0.36 o -5 5 2 0.03 -0.02 0.04 o -4 5 2 70.48 69.52 0.61 o -3 5 2 9.54 9.62 0.17 o -2 5 2 39.71 38.82 0.54 o -1 5 2 99.33 97.31 1.06 o 0 5 2 41.95 41.91 0.34 o 1 5 2 47.84 46.50 0.65 o 2 5 2 31.12 30.41 0.42 o 3 5 2 299.88 293.12 2.36 o 4 5 2 3.14 3.63 0.14 o 5 5 2 50.60 48.40 0.60 o 6 5 2 22.57 23.27 0.41 o -6 6 2 13.64 14.14 0.32 o -5 6 2 20.63 21.54 0.37 o -4 6 2 84.07 82.23 0.85 o -3 6 2 88.45 87.13 0.79 o -2 6 2 36.32 36.94 0.42 o -1 6 2 51.08 51.19 0.52 o 0 6 2 40.68 40.52 0.44 o 1 6 2 107.78 108.10 0.90 o 2 6 2 0.26 0.21 0.06 o 3 6 2 1.48 1.36 0.12 o 4 6 2 12.92 13.74 0.29 o 5 6 2 40.04 41.59 0.57 o -4 7 2 28.68 28.62 0.51 o -3 7 2 2.04 3.04 0.18 o -2 7 2 14.90 13.47 0.31 o -1 7 2 30.29 31.76 0.50 o 0 7 2 17.50 17.48 0.43 o 1 7 2 13.70 13.35 0.28 o 2 7 2 6.93 8.29 0.30 o 3 7 2 115.31 112.98 1.12 o 4 7 2 1.12 1.30 0.18 o -2 8 2 11.85 12.48 0.50 o -1 8 2 15.71 17.84 0.46 o 0 8 2 13.35 12.53 0.60 o 1 8 2 35.54 36.13 1.12 o -8 0 3 11.51 9.13 0.39 o -7 0 3 106.69 108.39 1.32 o -6 0 3 0.03 0.12 0.06 o -5 0 3 47.56 41.52 0.61 o -4 0 3 228.13 224.20 1.75 o -3 0 3 184.82 208.73 1.62 o -2 0 3 841.67 876.61 6.64 o -1 0 3 637.44 618.74 4.67 o 0 0 3 395.17 415.33 3.09 o 1 0 3 74.40 71.66 0.60 o 2 0 3 77.34 84.82 0.79 o 3 0 3 112.43 112.95 0.92 o 4 0 3 139.05 149.72 1.23 o 5 0 3 75.85 88.59 0.91 o 6 0 3 88.31 77.76 1.21 o 7 0 3 52.13 53.65 1.37 o -8 1 3 2.41 2.44 0.16 o -7 1 3 15.71 17.28 0.31 o -6 1 3 189.74 187.58 1.88 o -5 1 3 42.10 40.81 0.36 o -4 1 3 197.55 214.39 1.34 o -3 1 3 93.65 81.66 0.50 o -2 1 3 75.63 76.41 0.48 o -1 1 3 39.00 42.26 0.34 o 0 1 3 552.52 548.51 2.90 o 1 1 3 867.27 857.61 4.98 o 2 1 3 106.88 111.62 0.67 o 3 1 3 358.14 325.17 1.74 o 4 1 3 65.91 63.61 0.45 o 5 1 3 1.27 1.04 0.10 o 6 1 3 236.28 224.90 1.85 o 7 1 3 1.89 3.63 0.20 o 8 1 3 3.06 2.75 0.34 o -8 2 3 9.32 8.10 0.23 o -7 2 3 87.82 85.90 0.87 o -6 2 3 0.07 0.09 0.04 o -5 2 3 38.15 33.68 0.32 o -4 2 3 163.77 154.32 1.01 o -3 2 3 137.17 152.47 0.98 o -2 2 3 532.20 552.02 3.18 o -1 2 3 419.85 414.78 2.18 o 0 2 3 191.96 207.53 1.19 o 1 2 3 42.58 36.39 0.29 o 2 2 3 78.83 82.35 0.53 o 3 2 3 94.70 94.34 0.71 o 4 2 3 112.30 116.15 0.86 o 5 2 3 66.17 70.82 0.64 o 6 2 3 77.06 69.73 0.73 o 7 2 3 46.43 45.76 0.64 o 8 2 3 65.16 65.93 0.97 o -8 3 3 1.96 2.11 0.15 o -7 3 3 11.13 12.03 0.24 o -6 3 3 137.40 134.92 1.04 o -5 3 3 34.70 35.18 0.41 o -4 3 3 126.57 131.15 0.89 o -3 3 3 82.73 78.65 0.57 o -2 3 3 36.64 33.63 0.28 o -1 3 3 7.31 9.79 0.11 o 0 3 3 312.04 319.59 1.81 o 1 3 3 368.64 360.49 2.17 o 2 3 3 76.08 78.29 0.57 o 3 3 3 211.30 202.34 1.39 o 4 3 3 39.85 37.55 0.41 o 5 3 3 1.27 1.35 0.09 o 6 3 3 162.07 155.70 1.53 o 7 3 3 1.09 2.09 0.13 o -7 4 3 52.71 53.38 0.55 o -6 4 3 0.08 0.11 0.05 o -5 4 3 24.08 23.31 0.30 o -4 4 3 78.63 73.87 0.63 o -3 4 3 66.50 67.95 0.56 o -2 4 3 225.44 230.65 1.55 o -1 4 3 178.36 178.69 1.13 o 0 4 3 47.51 49.95 0.41 o 1 4 3 15.82 13.85 0.19 o 2 4 3 61.56 62.33 0.54 o 3 4 3 49.01 48.26 1.11 o 4 4 3 63.14 61.17 0.66 o 5 4 3 38.52 38.15 0.50 o 6 4 3 50.79 47.77 0.61 o 7 4 3 31.34 31.77 0.50 o -6 5 3 69.14 69.95 0.66 o -5 5 3 19.61 21.13 0.32 o -4 5 3 56.74 56.61 0.87 o -3 5 3 45.75 45.23 0.53 o -2 5 3 12.32 10.85 0.18 o -1 5 3 3.19 3.59 0.11 o 0 5 3 138.69 137.10 1.01 o 1 5 3 130.94 125.58 0.95 o 2 5 3 34.07 34.33 0.38 o 3 5 3 96.91 95.91 1.06 o 4 5 3 21.46 21.36 0.35 o 5 5 3 0.86 1.01 0.10 o 6 5 3 84.02 83.09 0.93 o -5 6 3 12.42 13.28 0.33 o -4 6 3 30.31 31.19 0.54 o -3 6 3 27.88 26.43 0.40 o -2 6 3 96.45 94.58 0.94 o -1 6 3 68.43 70.90 0.75 o 0 6 3 15.84 14.84 0.24 o 1 6 3 5.29 5.94 0.15 o 2 6 3 32.28 31.79 0.44 o 3 6 3 16.74 16.61 0.31 o 4 6 3 26.97 27.63 0.44 o 5 6 3 13.82 13.94 0.35 o -4 7 3 20.51 21.62 0.45 o -3 7 3 17.27 17.63 0.34 o -2 7 3 2.68 2.81 0.19 o -1 7 3 3.00 2.34 0.16 o 0 7 3 53.69 52.72 0.58 o 1 7 3 44.04 43.78 0.63 o 2 7 3 12.28 12.78 0.29 o 3 7 3 34.92 35.46 0.49 o -8 0 4 6.52 7.08 0.36 o -7 0 4 26.64 31.48 0.58 o -6 0 4 74.54 72.42 0.96 o -5 0 4 4.29 3.18 0.15 o -4 0 4 504.06 505.82 3.80 o -3 0 4 180.25 165.80 1.33 o -2 0 4 252.27 253.88 1.95 o -1 0 4 221.40 204.85 1.59 o 0 0 4 589.29 644.72 4.74 o 1 0 4 324.54 351.57 2.64 o 2 0 4 132.97 128.24 1.06 o 3 0 4 169.84 166.85 1.33 o 4 0 4 5.26 4.79 0.15 o 5 0 4 248.40 241.11 2.91 o 6 0 4 16.72 20.11 0.69 o 7 0 4 0.01 0.34 0.17 o -8 1 4 91.45 94.81 0.99 o -7 1 4 0.24 0.00 0.05 o -6 1 4 234.70 211.52 1.61 o -5 1 4 27.13 31.84 0.37 o -4 1 4 6.15 6.69 0.12 o -3 1 4 2.09 1.09 0.06 o -2 1 4 314.37 321.64 1.73 o -1 1 4 1.69 4.18 0.07 o 0 1 4 5.79 8.51 0.14 o 1 1 4 526.59 502.44 2.80 o 2 1 4 9.59 10.87 0.16 o 3 1 4 46.29 45.83 0.35 o 4 1 4 145.46 151.23 1.08 o 5 1 4 32.00 29.00 0.32 o 6 1 4 13.42 14.81 0.36 o 7 1 4 51.43 45.84 1.29 o -8 2 4 5.74 6.08 0.20 o -7 2 4 21.06 23.34 0.38 o -6 2 4 62.38 58.63 0.59 o -5 2 4 3.56 2.91 0.09 o -4 2 4 380.85 373.21 2.26 o -3 2 4 143.94 137.98 0.91 o -2 2 4 155.42 151.46 0.87 o -1 2 4 160.56 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