#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/42/2224293.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_2224293_Fobs loop_ _publ_author_name 'de Lima, Geraldo M.' 'Tiekink, Edward R. T.' 'Wardell, James L.' 'Wardell, Solange M. S. V.' _publ_section_title ; 2-[(E)-(1H-Pyrrol-2-ylmethylidene)hydrazinyl]pyridine monohydrate ; _journal_coeditor_code HG2608 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3241 _journal_volume 65 _journal_year 2009 _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 103.300 _cell_angle_gamma 90.000 _cell_length_a 5.6479 _cell_length_b 7.4383 _cell_length_c 24.4233 _exptl_crystal_F_000 432.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file hg2608Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 127.95 _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 1132.27 1029.79 16.16 o 2 0 0 2210.41 2039.07 32.84 o 3 0 0 988.64 996.82 20.51 o 4 0 0 332.26 345.77 8.11 o 1 1 0 7664.37 7275.45 228.09 o 2 1 0 191.45 201.38 3.47 o 3 1 0 246.32 282.32 4.87 o 4 1 0 101.44 99.35 2.10 o 5 1 0 135.22 112.14 17.72 o 6 1 0 129.80 126.13 7.72 o 0 2 0 5764.53 5592.70 86.82 o 1 2 0 963.07 913.11 10.84 o 2 2 0 106.53 97.43 1.29 o 3 2 0 56.83 64.15 3.70 o 4 2 0 33.74 36.94 3.08 o 5 2 0 22.57 19.43 2.47 o 6 2 0 0.56 -1.69 1.56 o 1 3 0 229.42 234.82 2.81 o 2 3 0 872.34 912.01 12.54 o 3 3 0 133.80 165.19 5.42 o 4 3 0 157.41 168.84 5.92 o 5 3 0 5.18 4.27 0.62 o 6 3 0 78.72 66.21 4.87 o 0 4 0 1363.34 1397.42 20.27 o 1 4 0 3758.89 3664.96 71.40 o 2 4 0 532.19 531.86 6.56 o 3 4 0 33.50 41.62 1.95 o 4 4 0 3.02 3.25 0.65 o 5 4 0 100.56 124.82 6.82 o 1 5 0 5.40 4.85 0.37 o 2 5 0 372.77 342.57 7.79 o 3 5 0 39.60 41.94 1.30 o 4 5 0 16.80 20.46 1.24 o 5 5 0 52.87 72.83 5.26 o 0 6 0 780.54 785.28 19.37 o 1 6 0 180.75 173.45 17.14 o 2 6 0 47.86 46.07 5.36 o 3 6 0 49.33 49.36 1.86 o 4 6 0 17.72 17.82 1.22 o 1 7 0 60.04 53.68 3.44 o 2 7 0 52.99 48.99 3.57 o 3 7 0 199.49 197.72 5.73 o 0 8 0 514.45 535.60 13.37 o 1 8 0 178.36 183.63 7.53 o 2 8 0 17.54 17.20 1.43 o -6 1 1 12.95 10.40 3.67 o -4 1 1 57.15 67.50 1.66 o -3 1 1 133.72 152.81 5.65 o -2 1 1 887.99 972.71 13.24 o -1 1 1 2407.12 2300.86 29.14 o 1 1 1 546.51 520.14 15.16 o 2 1 1 35.28 42.56 2.43 o 3 1 1 108.86 117.05 1.67 o 4 1 1 217.91 217.05 5.26 o 5 1 1 49.12 38.53 2.82 o 6 1 1 29.85 32.52 3.05 o -6 2 1 57.33 65.30 3.38 o -5 2 1 5.57 5.06 1.23 o -4 2 1 10.62 10.85 1.40 o -3 2 1 118.43 128.21 5.36 o -2 2 1 289.53 310.30 10.16 o -1 2 1 16370.11 15761.74 336.23 o 0 2 1 11910.32 10874.77 330.20 o 1 2 1 3432.83 3193.87 46.41 o 2 2 1 121.48 128.16 1.60 o 3 2 1 161.45 176.02 10.06 o 4 2 1 53.70 51.73 1.82 o 5 2 1 109.07 111.39 3.41 o -6 3 1 66.37 43.23 4.09 o -5 3 1 39.52 37.49 3.76 o -4 3 1 133.06 123.33 4.41 o -3 3 1 124.92 131.36 2.48 o -2 3 1 365.65 350.75 5.26 o -1 3 1 4016.82 4026.52 72.50 o 0 3 1 215.89 216.41 2.32 o 1 3 1 181.04 175.29 3.25 o 2 3 1 68.23 58.30 0.84 o 3 3 1 26.09 25.27 1.40 o 4 3 1 55.73 53.51 1.85 o 5 3 1 32.87 27.96 3.25 o 6 3 1 40.53 28.63 3.12 o -5 4 1 15.53 21.61 1.75 o -4 4 1 81.74 73.61 2.86 o -3 4 1 234.85 229.35 17.17 o -2 4 1 79.77 71.45 1.22 o -1 4 1 1332.95 1305.97 41.25 o 0 4 1 530.87 555.29 8.83 o 1 4 1 29.38 30.39 1.10 o 2 4 1 759.21 726.56 8.92 o 3 4 1 24.83 26.36 0.96 o 4 4 1 154.40 157.92 4.32 o 5 4 1 52.04 65.17 4.28 o -5 5 1 12.95 20.45 1.82 o -4 5 1 24.46 26.53 1.33 o -3 5 1 112.67 109.54 6.82 o -2 5 1 427.13 388.26 7.67 o -1 5 1 79.82 63.59 4.45 o 0 5 1 48.49 53.87 4.48 o 1 5 1 25.23 25.72 0.62 o 2 5 1 241.72 240.79 4.58 o 3 5 1 11.20 10.18 0.53 o 4 5 1 35.81 36.67 2.53 o 5 5 1 74.93 75.10 18.14 o -4 6 1 70.38 64.86 6.62 o -3 6 1 116.57 91.98 7.04 o -2 6 1 331.69 321.75 11.42 o -1 6 1 1166.49 1196.92 24.99 o 0 6 1 542.63 561.08 14.35 o 1 6 1 69.43 63.53 1.98 o 2 6 1 116.44 106.18 4.09 o 3 6 1 48.82 47.62 2.79 o 4 6 1 21.83 15.84 1.23 o -3 7 1 87.12 81.27 2.99 o -2 7 1 272.87 257.11 12.07 o 0 7 1 15.81 18.17 0.84 o 1 7 1 86.14 91.39 3.05 o 2 7 1 22.86 20.58 1.23 o 3 7 1 89.46 86.28 3.12 o -2 8 1 3.90 3.00 0.71 o 0 8 1 9.48 13.76 1.30 o 1 8 1 4.32 1.84 0.75 o 2 8 1 51.95 44.14 2.56 o -6 0 2 162.20 181.42 8.05 o -5 0 2 62.42 58.48 2.86 o -4 0 2 263.65 290.92 7.14 o -3 0 2 158.84 204.66 4.74 o -2 0 2 4584.73 4278.58 60.11 o -1 0 2 1202.55 1090.94 15.38 o 1 0 2 157.14 141.05 2.79 o 2 0 2 179.13 167.34 2.99 o 3 0 2 219.13 193.43 4.41 o 4 0 2 11.98 13.89 0.91 o 5 0 2 356.99 222.64 13.18 o -6 1 2 21.50 31.22 2.47 o -5 1 2 85.02 95.13 4.06 o -4 1 2 103.40 102.46 4.32 o -3 1 2 1026.63 1118.77 14.74 o -2 1 2 583.87 552.52 7.55 o -1 1 2 8377.55 7742.29 236.73 o 0 1 2 9.08 8.74 0.23 o 1 1 2 3030.99 2874.33 28.34 o 2 1 2 402.35 398.89 4.43 o 3 1 2 51.49 57.21 1.05 o 4 1 2 132.02 144.57 8.15 o 5 1 2 149.21 148.18 17.17 o 6 1 2 65.16 35.57 4.22 o -6 2 2 59.70 56.76 3.11 o -5 2 2 47.07 38.02 3.73 o -4 2 2 163.57 173.08 8.73 o -3 2 2 251.66 269.03 4.74 o -2 2 2 927.02 941.09 11.59 o -1 2 2 1147.67 1141.47 13.94 o 0 2 2 738.12 648.33 6.64 o 1 2 2 4766.29 4547.65 46.97 o 2 2 2 133.68 120.20 5.10 o 3 2 2 5.83 5.29 0.45 o 4 2 2 3.70 3.89 0.45 o 5 2 2 150.08 192.91 11.03 o 6 2 2 109.99 77.37 7.46 o -6 3 2 17.77 10.13 2.14 o -5 3 2 85.48 84.76 5.10 o -4 3 2 170.44 158.96 10.65 o -3 3 2 134.12 142.53 2.76 o -2 3 2 2921.43 3039.66 75.39 o -1 3 2 190.25 178.75 8.93 o 0 3 2 5.78 11.02 0.42 o 1 3 2 227.31 224.93 2.35 o 2 3 2 1074.97 1107.65 11.72 o 3 3 2 287.44 267.73 7.76 o 4 3 2 68.34 66.95 2.56 o 5 3 2 15.30 13.50 2.01 o 6 3 2 270.40 335.71 18.17 o -5 4 2 62.91 43.62 3.57 o -4 4 2 62.60 56.14 6.52 o -3 4 2 73.48 63.81 1.83 o -2 4 2 828.45 887.55 28.43 o -1 4 2 4211.96 4356.35 59.10 o 0 4 2 632.69 603.07 7.87 o 1 4 2 475.49 508.83 7.37 o 2 4 2 108.97 88.35 4.54 o 3 4 2 79.52 76.05 2.66 o 4 4 2 126.57 121.13 8.73 o 5 4 2 79.54 75.10 4.41 o -5 5 2 12.48 16.48 1.56 o -4 5 2 5.00 5.91 0.97 o -3 5 2 117.17 119.54 5.97 o -2 5 2 1977.81 1965.83 40.57 o -1 5 2 4.33 4.18 0.49 o 0 5 2 93.51 101.99 1.81 o 1 5 2 38.74 32.50 2.50 o 2 5 2 224.24 233.24 8.15 o 3 5 2 45.61 43.17 1.54 o 4 5 2 163.71 166.65 4.16 o 5 5 2 68.58 72.83 4.54 o -4 6 2 118.77 117.49 5.58 o -3 6 2 114.69 109.54 4.91 o -2 6 2 461.95 460.19 8.20 o -1 6 2 224.32 249.35 4.45 o 0 6 2 33.45 38.09 1.31 o 1 6 2 50.85 46.57 3.99 o 2 6 2 14.65 13.29 0.71 o 3 6 2 314.68 327.51 9.28 o 4 6 2 73.80 87.11 4.02 o -3 7 2 80.58 84.99 3.90 o -1 7 2 64.80 56.15 3.76 o 0 7 2 12.48 10.83 2.24 o 1 7 2 28.32 21.32 1.33 o 2 7 2 46.46 44.13 1.95 o 3 7 2 99.80 100.29 5.19 o -2 8 2 46.87 41.67 1.57 o 0 8 2 33.91 27.07 2.34 o 1 8 2 125.80 132.74 2.71 o 2 8 2 24.10 24.70 1.36 o -6 1 3 70.92 64.65 4.02 o -5 1 3 69.49 70.40 7.53 o -4 1 3 177.63 204.25 3.73 o -3 1 3 142.07 169.66 4.61 o -2 1 3 1069.98 1118.46 23.17 o -1 1 3 432.36 412.26 5.23 o 0 1 3 10.75 8.02 0.39 o 1 1 3 178.81 189.19 5.74 o 2 1 3 132.39 131.40 3.54 o 3 1 3 102.44 115.61 1.76 o 4 1 3 8.92 7.87 0.43 o -5 2 3 161.35 174.67 7.46 o -4 2 3 75.28 77.04 7.59 o -3 2 3 775.08 790.25 19.21 o -2 2 3 264.25 285.77 3.49 o -1 2 3 3915.66 3723.09 78.57 o 0 2 3 2851.87 2776.29 32.13 o 1 2 3 174.43 154.24 1.61 o 2 2 3 211.00 225.76 4.58 o 3 2 3 76.26 74.34 2.04 o 4 2 3 268.75 286.77 8.39 o 5 2 3 82.08 78.02 4.93 o 6 2 3 3.63 0.65 2.21 o -6 3 3 28.72 23.37 2.47 o -5 3 3 50.49 39.85 2.53 o -4 3 3 41.98 44.43 2.82 o -3 3 3 320.74 367.35 5.88 o -2 3 3 403.61 406.36 13.24 o -1 3 3 151.34 133.27 4.67 o 0 3 3 71.80 76.81 1.00 o 1 3 3 69.69 64.69 0.91 o 2 3 3 28.11 31.69 1.14 o 3 3 3 10.64 11.60 0.53 o 4 3 3 102.99 98.92 8.37 o 5 3 3 138.31 144.49 8.96 o -5 4 3 18.11 9.61 1.75 o -4 4 3 53.67 44.33 1.81 o -3 4 3 31.36 33.20 3.08 o -2 4 3 94.29 91.97 2.66 o -1 4 3 23.76 24.93 1.04 o 0 4 3 122.97 115.15 5.26 o 1 4 3 30.81 26.61 0.57 o 2 4 3 48.03 38.21 4.64 o 3 4 3 63.63 66.58 3.05 o 4 4 3 4.21 2.78 1.88 o 5 4 3 28.23 26.09 2.21 o -5 5 3 96.63 111.64 6.36 o -4 5 3 2.01 0.06 0.97 o -3 5 3 93.75 90.19 1.84 o -2 5 3 525.80 568.11 12.69 o -1 5 3 25.50 24.61 0.59 o 0 5 3 17.61 17.49 0.88 o 1 5 3 22.38 22.80 0.62 o 2 5 3 137.76 138.11 5.19 o 3 5 3 120.35 114.10 3.44 o 4 5 3 88.22 80.68 4.87 o 5 5 3 54.47 70.23 5.39 o -4 6 3 25.81 22.72 2.99 o -3 6 3 72.32 83.47 4.48 o -2 6 3 353.80 356.85 16.29 o -1 6 3 81.07 90.14 4.58 o 0 6 3 145.37 167.32 3.77 o 1 6 3 16.85 19.89 1.75 o 2 6 3 51.54 54.59 2.63 o 3 6 3 28.52 29.27 1.16 o 4 6 3 105.39 82.50 5.13 o -4 7 3 57.46 29.79 3.96 o -3 7 3 196.76 184.41 8.24 o -2 7 3 327.38 291.49 10.90 o -1 7 3 68.69 67.81 1.72 o 0 7 3 4.16 4.41 0.45 o 1 7 3 14.58 18.68 2.60 o 2 7 3 70.52 76.31 5.55 o 3 7 3 27.19 28.86 1.62 o -1 8 3 5.32 11.88 1.75 o 0 8 3 135.94 137.41 5.71 o 1 8 3 18.93 16.00 4.90 o 2 8 3 9.38 6.22 0.93 o -6 0 4 40.37 43.29 3.18 o -5 0 4 35.26 40.96 1.88 o -4 0 4 64.49 65.56 2.34 o -3 0 4 186.77 208.04 4.61 o -2 0 4 2478.04 2363.42 37.45 o -1 0 4 177.51 142.87 2.47 o 0 0 4 2632.16 2479.09 44.46 o 1 0 4 87.09 76.20 1.49 o 2 0 4 1917.61 1770.02 41.35 o 3 0 4 1252.02 1229.97 24.28 o 4 0 4 335.60 311.11 13.31 o 6 0 4 21.37 11.29 2.47 o -5 1 4 11.44 12.34 0.73 o -4 1 4 132.63 154.72 2.95 o -3 1 4 1239.24 1315.06 25.57 o -2 1 4 155.50 161.60 3.18 o -1 1 4 2885.42 2789.99 27.28 o 0 1 4 28.44 29.79 0.52 o 1 1 4 10.02 8.27 0.22 o 2 1 4 85.83 85.06 1.42 o 3 1 4 509.14 576.12 20.06 o 4 1 4 445.24 474.49 6.77 o 5 1 4 789.65 886.28 33.62 o 6 1 4 47.04 40.57 3.63 o -6 2 4 13.33 21.29 2.14 o -5 2 4 17.11 15.78 2.08 o -4 2 4 243.26 244.82 10.68 o -3 2 4 280.47 308.75 7.27 o -2 2 4 110.17 95.93 2.14 o -1 2 4 4477.84 4247.37 53.86 o 0 2 4 3881.07 3545.08 34.86 o 1 2 4 362.77 345.44 5.58 o 2 2 4 72.50 75.83 1.32 o 3 2 4 104.11 89.22 4.84 o 4 2 4 243.05 241.62 7.79 o 6 2 4 28.83 27.46 2.92 o -6 3 4 43.72 41.93 2.86 o -5 3 4 32.92 29.34 1.62 o -4 3 4 14.78 12.26 2.04 o -3 3 4 122.57 127.18 2.45 o -2 3 4 734.17 765.87 11.57 o -1 3 4 219.65 211.55 11.62 o 0 3 4 86.54 93.58 1.40 o 1 3 4 652.62 617.84 16.45 o 2 3 4 22.51 25.74 0.50 o 3 3 4 51.12 60.75 1.24 o 4 3 4 466.86 492.68 9.51 o 5 3 4 47.40 38.36 3.44 o -5 4 4 15.53 17.36 2.08 o -4 4 4 0.15 3.08 1.14 o -3 4 4 92.40 94.68 1.91 o -2 4 4 533.97 524.26 18.37 o -1 4 4 411.97 405.27 8.21 o 0 4 4 986.43 952.56 11.18 o 1 4 4 22.53 22.65 1.53 o 2 4 4 105.01 107.65 2.43 o 3 4 4 61.27 62.84 1.84 o 4 4 4 51.59 57.19 4.25 o 5 4 4 73.39 94.51 5.32 o -5 5 4 57.76 48.81 2.86 o -4 5 4 129.46 130.09 4.57 o -3 5 4 99.50 96.73 2.01 o -2 5 4 470.76 472.27 7.98 o -1 5 4 34.64 32.18 0.71 o 0 5 4 8.18 8.62 1.62 o 1 5 4 142.88 132.03 3.10 o 2 5 4 57.51 50.79 1.17 o 3 5 4 148.88 138.13 4.80 o 5 5 4 22.02 12.85 2.21 o -4 6 4 97.79 78.06 3.83 o -3 6 4 144.88 138.81 9.54 o -2 6 4 43.31 42.10 2.66 o -1 6 4 53.86 49.00 4.06 o 0 6 4 137.80 138.82 2.56 o 1 6 4 8.75 8.87 1.69 o 2 6 4 331.82 338.44 6.36 o 3 6 4 4.59 4.22 0.65 o 4 6 4 27.96 25.51 2.14 o -4 7 4 0.86 0.97 1.36 o -2 7 4 66.53 57.50 3.83 o -1 7 4 34.14 32.24 1.72 o 0 7 4 3.60 3.58 1.62 o 1 7 4 36.30 28.10 2.17 o 2 7 4 82.99 79.64 2.62 o 3 7 4 32.58 28.82 2.92 o -2 8 4 14.42 7.14 1.69 o -1 8 4 121.46 134.43 4.64 o 0 8 4 87.57 94.16 3.10 o 1 8 4 90.27 95.07 4.22 o 2 8 4 11.01 11.79 2.73 o -6 1 5 13.37 13.11 1.49 o -5 1 5 147.82 150.68 3.59 o -4 1 5 210.71 209.71 6.23 o -3 1 5 109.97 134.57 2.69 o -2 1 5 43.43 45.01 1.30 o -1 1 5 225.63 202.76 2.32 o 0 1 5 63.58 63.44 0.73 o 1 1 5 121.77 122.88 1.98 o 2 1 5 155.38 168.72 5.91 o 3 1 5 125.35 112.76 3.60 o 4 1 5 374.94 370.13 8.41 o 5 1 5 124.35 88.86 6.62 o 6 1 5 0.85 -2.27 1.95 o -6 2 5 18.67 15.39 1.23 o -5 2 5 80.85 77.30 6.13 o -4 2 5 81.84 83.42 3.02 o -3 2 5 143.99 152.17 2.43 o -2 2 5 119.88 125.05 4.35 o -1 2 5 154.34 132.93 4.51 o 0 2 5 32.60 33.36 1.43 o 1 2 5 1101.27 1092.84 11.12 o 2 2 5 126.93 108.51 5.87 o 3 2 5 448.67 464.95 18.08 o 4 2 5 539.75 550.20 11.02 o 5 2 5 266.92 274.63 9.61 o 6 2 5 169.76 202.91 10.90 o -6 3 5 90.72 67.12 5.36 o -5 3 5 44.03 39.19 1.22 o -4 3 5 46.56 48.82 1.19 o -3 3 5 153.46 164.66 4.45 o -2 3 5 59.76 54.35 0.95 o -1 3 5 78.26 74.65 1.25 o 0 3 5 118.98 115.48 1.49 o 1 3 5 17.27 20.37 0.68 o 2 3 5 111.49 101.22 2.63 o 3 3 5 100.50 121.95 3.15 o 4 3 5 151.14 136.57 3.06 o 5 3 5 88.70 103.86 7.01 o -5 4 5 259.27 256.54 25.90 o -4 4 5 67.22 67.46 3.02 o -3 4 5 210.93 204.33 2.88 o -2 4 5 669.79 637.10 7.73 o -1 4 5 32.93 30.19 0.59 o 0 4 5 162.11 163.47 2.58 o 1 4 5 365.87 355.03 10.65 o 2 4 5 137.42 143.13 2.15 o 3 4 5 268.31 285.23 10.22 o -5 5 5 9.54 14.02 2.01 o -4 5 5 2.21 -1.36 0.91 o -3 5 5 92.74 90.68 7.01 o -2 5 5 205.03 195.33 3.02 o -1 5 5 21.36 22.73 0.88 o 0 5 5 37.26 37.66 1.20 o 1 5 5 70.44 62.26 1.48 o 2 5 5 24.84 23.53 2.53 o 3 5 5 160.09 176.68 3.21 o 4 5 5 171.16 155.00 7.85 o 5 5 5 21.37 16.88 2.40 o -4 6 5 23.80 19.99 2.40 o -3 6 5 98.72 86.91 3.72 o -2 6 5 140.48 144.37 4.58 o -1 6 5 17.94 18.34 1.02 o 0 6 5 95.51 101.72 3.28 o 1 6 5 44.78 47.47 1.31 o 2 6 5 66.02 73.10 3.86 o 3 6 5 174.47 153.62 17.85 o 4 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