#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:32:49 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181065 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/45/2214574.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_2214574_Fobs loop_ _publ_author_name 'Liu, Wei-Wei' 'Wang, Ling' 'Tang, Li-Juan' 'Cao, Wei' 'Hu, Hong-Wen' _publ_section_title ; 2-Phenylindolizine-3-carbaldehyde (4-phenylthiazol-2-yl)hydrazone hydrobromide monohydrate ; _journal_coeditor_code CF2118 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3518 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.708 _cell_angle_gamma 90.000 _cell_length_a 6.1679 _cell_length_b 11.1657 _cell_length_c 32.6396 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file cf2118Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070502b in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 224.93 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 9815.07 9586.79 622.20 o 4 0 0 5063.55 4854.04 321.42 o 6 0 0 1095.13 1044.06 89.38 o 1 1 0 345.45 346.01 14.35 o 2 1 0 933.96 1218.96 83.85 o 3 1 0 4.75 9.18 9.76 o 4 1 0 18.96 44.82 14.27 o 5 1 0 92.26 107.47 19.00 o 6 1 0 15.86 60.05 47.78 o 7 1 0 52.90 40.10 35.88 o 0 2 0 425.01 534.18 21.94 o 1 2 0 1546.85 1266.86 48.12 o 2 2 0 335.21 512.25 53.19 o 3 2 0 6024.92 5979.91 218.74 o 4 2 0 180.74 285.20 20.80 o 5 2 0 3678.98 3477.18 131.47 o 6 2 0 32.37 71.51 30.56 o 7 2 0 79.45 50.66 52.71 o 1 3 0 645.84 891.12 37.16 o 2 3 0 263.87 252.19 56.77 o 3 3 0 734.00 869.03 69.59 o 4 3 0 18.80 50.31 15.70 o 5 3 0 217.61 260.79 40.46 o 6 3 0 785.88 999.80 290.26 o 7 3 0 8.47 108.12 51.82 o 0 4 0 23107.45 23178.62 823.15 o 1 4 0 493.27 482.18 21.66 o 2 4 0 11207.18 11086.39 347.00 o 3 4 0 207.41 283.68 15.01 o 4 4 0 1213.14 1040.47 45.69 o 5 4 0 1172.32 1186.81 57.13 o 6 4 0 33.55 34.70 31.56 o 1 5 0 1840.89 1814.59 60.01 o 2 5 0 65.30 168.08 51.13 o 3 5 0 43.19 61.34 14.33 o 4 5 0 366.80 466.15 35.11 o 5 5 0 22.53 13.99 21.76 o 6 5 0 12.17 54.85 29.04 o 0 6 0 4228.11 4198.69 187.98 o 1 6 0 2116.22 1951.19 76.01 o 2 6 0 140.77 253.20 20.54 o 3 6 0 1013.06 981.88 44.74 o 4 6 0 1040.72 1101.14 50.82 o 5 6 0 771.25 774.10 43.16 o 6 6 0 2.19 48.41 35.00 o 1 7 0 1003.48 1005.11 45.29 o 2 7 0 246.27 259.71 22.77 o 3 7 0 42.34 81.61 20.01 o 4 7 0 382.80 316.51 37.18 o 5 7 0 98.78 147.15 27.64 o 6 7 0 31.70 43.74 38.17 o 0 8 0 600.94 614.09 41.85 o 1 8 0 962.66 807.54 43.83 o 2 8 0 5537.11 4664.00 174.57 o 4 8 0 124.68 194.62 32.24 o 5 8 0 227.32 284.99 33.78 o 1 9 0 0.50 5.68 20.86 o 2 9 0 58.77 50.07 23.20 o 3 9 0 273.77 233.82 28.93 o 4 9 0 179.75 253.33 30.90 o 5 9 0 61.90 0.43 36.72 o 0 10 0 655.11 781.78 81.31 o 1 10 0 180.89 214.53 28.50 o 2 10 0 72.17 125.89 28.58 o 3 10 0 599.46 596.25 41.53 o 4 10 0 35.13 107.21 30.45 o 1 11 0 46.89 67.01 31.55 o 2 11 0 4.72 32.16 27.83 o 3 11 0 14.65 -32.15 29.03 o 4 11 0 663.78 560.30 120.40 o 0 12 0 302.09 429.74 73.23 o 1 12 0 162.23 225.54 35.62 o 2 12 0 779.49 750.90 57.46 o 3 12 0 138.69 186.43 55.20 o 1 13 0 63.46 44.86 43.64 o -7 0 1 124.57 52.15 48.39 o -5 0 1 366.26 381.77 29.89 o -3 0 1 228.73 247.00 27.55 o -1 0 1 4119.90 3907.99 253.99 o 1 0 1 523.28 409.99 28.93 o 3 0 1 2609.72 2546.38 170.97 o 5 0 1 4418.71 4155.90 279.60 o 7 0 1 431.50 368.51 63.71 o -7 1 1 212.22 243.69 41.81 o -6 1 1 286.43 313.48 38.16 o -5 1 1 24.20 33.59 29.99 o -4 1 1 174.20 209.22 18.15 o -2 1 1 7306.54 7604.59 274.31 o -1 1 1 5358.93 5392.87 168.94 o 0 1 1 5685.37 6707.60 289.75 o 1 1 1 27.01 23.09 3.24 o 2 1 1 2974.17 2885.33 134.46 o 3 1 1 2607.03 2520.32 119.62 o 4 1 1 2922.37 2978.79 112.34 o 5 1 1 33.31 13.84 17.72 o 6 1 1 58.59 82.19 30.07 o 7 1 1 0.44 3.20 33.61 o -7 2 1 52.04 7.69 51.71 o -6 2 1 398.48 449.38 42.28 o -5 2 1 186.86 234.30 22.95 o -4 2 1 737.93 743.19 38.21 o -3 2 1 1613.77 1972.73 92.52 o -2 2 1 2283.21 2290.22 84.65 o -1 2 1 110.64 100.97 12.13 o 0 2 1 90.99 139.48 10.94 o 1 2 1 417.90 493.59 17.34 o 2 2 1 3594.83 3408.92 107.85 o 3 2 1 246.85 393.54 21.54 o 4 2 1 2726.93 2424.08 92.79 o 6 2 1 352.27 354.80 55.91 o 7 2 1 8.78 -26.27 49.44 o -7 3 1 669.48 716.23 81.36 o -6 3 1 537.80 826.37 276.84 o -5 3 1 439.94 548.11 44.94 o -4 3 1 1165.90 1260.00 54.23 o -3 3 1 237.72 194.23 17.10 o -2 3 1 4294.03 4531.65 175.41 o -1 3 1 15583.27 15954.75 498.02 o 0 3 1 11740.84 12869.31 354.01 o 1 3 1 24.23 66.30 6.09 o 2 3 1 1423.40 1432.78 47.16 o 3 3 1 437.52 399.82 17.63 o 4 3 1 65.38 107.05 17.42 o 5 3 1 30.34 34.80 19.94 o 6 3 1 79.06 187.05 36.70 o -6 4 1 67.53 28.26 26.41 o -5 4 1 195.56 246.67 39.09 o -4 4 1 10.00 37.03 16.86 o -3 4 1 603.84 634.50 30.24 o -2 4 1 48.70 125.67 39.43 o -1 4 1 1064.93 953.23 33.39 o 0 4 1 628.49 602.65 20.09 o 1 4 1 481.22 433.65 17.83 o 3 4 1 413.75 407.32 18.86 o 4 4 1 69.23 113.95 18.14 o 5 4 1 1115.99 1172.19 53.30 o 6 4 1 20.67 52.40 26.24 o -6 5 1 1372.46 1373.57 124.77 o -5 5 1 4.19 27.78 22.52 o -4 5 1 869.51 935.75 43.80 o -3 5 1 89.97 149.64 17.01 o -2 5 1 4705.13 4230.36 156.64 o -1 5 1 939.83 1266.09 79.80 o 0 5 1 2763.32 2635.76 75.38 o 1 5 1 2559.88 2850.41 91.82 o 2 5 1 1368.42 1263.99 43.28 o 3 5 1 297.38 422.96 33.82 o 4 5 1 1851.73 1747.92 70.80 o 5 5 1 44.82 42.01 23.94 o 6 5 1 71.22 139.87 30.37 o -6 6 1 101.26 220.08 32.79 o -5 6 1 334.53 350.99 31.00 o -4 6 1 1642.26 1460.97 62.34 o -3 6 1 428.06 535.88 30.40 o -2 6 1 1855.43 1781.78 70.90 o -1 6 1 5751.40 5695.66 209.61 o 0 6 1 4903.74 4925.65 138.40 o 1 6 1 130.10 96.81 16.20 o 2 6 1 4277.61 3995.83 149.13 o 3 6 1 171.15 240.87 22.21 o 4 6 1 1081.43 1095.31 63.80 o 5 6 1 360.79 461.83 43.99 o 6 6 1 264.57 238.69 42.30 o -6 7 1 0.33 37.16 37.42 o -5 7 1 1079.18 1012.96 51.44 o -4 7 1 381.58 386.38 40.63 o -3 7 1 565.74 701.98 64.22 o -2 7 1 33.02 50.87 29.93 o -1 7 1 2445.72 2218.37 86.79 o 0 7 1 1124.03 1018.30 39.04 o 1 7 1 1948.77 1745.92 59.71 o 2 7 1 58.69 84.69 18.03 o 3 7 1 3473.07 3246.47 124.37 o 4 7 1 14.35 63.20 21.86 o 5 7 1 193.21 219.03 30.08 o 6 7 1 183.54 176.37 41.94 o -5 8 1 5.96 32.03 26.73 o -4 8 1 117.44 131.96 25.59 o -3 8 1 2376.54 2140.72 86.86 o -2 8 1 248.84 334.13 48.31 o -1 8 1 1348.86 1286.36 56.35 o 0 8 1 146.34 119.45 17.55 o 1 8 1 502.67 533.45 32.69 o 3 8 1 3155.39 2892.12 112.80 o 4 8 1 875.95 858.30 53.13 o 5 8 1 188.53 132.35 37.69 o -5 9 1 98.26 70.24 30.97 o -4 9 1 1178.56 1067.32 54.04 o -3 9 1 196.79 247.45 29.03 o -2 9 1 1116.46 986.78 49.05 o -1 9 1 264.28 223.95 26.05 o 0 9 1 1413.32 1331.59 50.53 o 1 9 1 110.93 175.82 33.24 o 2 9 1 768.89 791.71 44.49 o 3 9 1 226.56 197.45 27.19 o 4 9 1 908.78 950.73 51.74 o 5 9 1 74.34 58.35 37.31 o -4 10 1 218.69 194.77 34.23 o -3 10 1 220.23 264.79 43.37 o -2 10 1 338.95 435.52 35.72 o -1 10 1 25.04 5.19 24.36 o 0 10 1 35.77 53.46 24.66 o 1 10 1 2086.33 1948.71 82.21 o 2 10 1 678.45 798.29 52.50 o 3 10 1 539.82 540.04 40.50 o 4 10 1 4.00 26.76 28.71 o -4 11 1 24.26 104.82 39.79 o -3 11 1 310.16 256.83 48.20 o -2 11 1 325.50 279.08 40.37 o -1 11 1 468.99 542.67 70.14 o 0 11 1 10.04 95.01 36.19 o 1 11 1 2136.21 1851.30 81.31 o 2 11 1 113.48 93.51 39.04 o 3 11 1 341.45 319.43 58.54 o 4 11 1 8.95 63.29 41.44 o -3 12 1 161.21 88.48 35.31 o -2 12 1 92.16 88.55 33.43 o -1 12 1 26.17 -16.40 31.35 o 0 12 1 10.48 1.30 39.17 o 1 12 1 165.27 174.13 47.07 o 2 12 1 160.60 144.90 36.83 o 3 12 1 92.92 94.91 33.48 o -1 13 1 24.42 53.02 44.02 o 0 13 1 285.92 331.67 89.90 o 1 13 1 27.33 48.37 35.08 o -6 0 2 230.52 315.47 53.70 o -4 0 2 18.07 22.59 21.79 o -2 0 2 98.07 75.33 14.88 o 2 0 2 709.92 703.73 51.11 o 4 0 2 2385.31 2235.15 153.82 o 6 0 2 26.87 52.49 41.04 o -7 1 2 112.65 209.41 41.03 o -6 1 2 1257.58 1107.19 66.74 o -5 1 2 279.42 308.64 23.86 o -4 1 2 1000.98 1020.67 43.27 o -3 1 2 6455.22 6173.89 225.40 o -2 1 2 11772.05 12206.35 441.18 o -1 1 2 14965.24 14718.09 409.57 o 0 1 2 3212.63 4048.17 178.15 o 1 1 2 6381.40 6783.12 249.90 o 2 1 2 9239.30 9220.88 422.85 o 3 1 2 4508.93 4305.06 200.54 o 4 1 2 3286.23 3211.33 152.71 o 5 1 2 295.40 323.59 24.73 o 6 1 2 132.91 180.78 33.32 o 7 1 2 351.59 321.67 63.55 o -7 2 2 8.27 12.83 50.83 o -6 2 2 170.11 214.41 35.18 o -5 2 2 172.03 242.15 23.21 o -3 2 2 5322.82 5748.32 210.30 o -2 2 2 2046.44 2251.00 83.70 o -1 2 2 4.27 29.53 15.03 o 0 2 2 3363.84 3989.10 133.14 o 1 2 2 23.25 181.93 83.87 o 2 2 2 3724.34 3942.18 124.12 o 3 2 2 155.59 222.40 18.97 o 4 2 2 958.68 958.59 41.58 o 5 2 2 58.44 79.82 21.70 o 6 2 2 70.31 126.84 94.82 o -7 3 2 1.87 3.82 47.95 o -6 3 2 416.98 758.30 620.73 o -5 3 2 335.56 376.17 33.29 o -4 3 2 2062.29 2050.75 96.18 o -3 3 2 2661.52 2489.04 93.79 o -2 3 2 11739.96 11669.05 422.12 o -1 3 2 1659.28 1561.41 51.14 o 0 3 2 16676.16 17610.01 718.82 o 1 3 2 2194.43 2185.44 69.99 o 2 3 2 4784.71 4437.51 140.23 o 3 3 2 945.17 888.74 49.34 o 4 3 2 1834.47 1670.71 66.63 o 5 3 2 226.64 246.78 24.92 o 6 3 2 354.26 480.38 102.03 o 7 3 2 1.92 361.54 400.42 o -6 4 2 1.77 -28.74 25.42 o -5 4 2 2.88 65.07 21.48 o -4 4 2 205.28 218.16 20.96 o -3 4 2 1129.86 1006.86 42.65 o -2 4 2 1854.53 1931.65 73.85 o -1 4 2 2565.56 2676.74 86.33 o 0 4 2 132.43 169.53 9.40 o 1 4 2 43.03 105.69 8.77 o 2 4 2 1654.10 1793.91 58.98 o 3 4 2 35.48 62.32 9.88 o 4 4 2 225.61 189.52 20.18 o 5 4 2 1374.21 1375.62 59.84 o 6 4 2 7.31 -46.88 31.26 o -6 5 2 63.47 167.61 30.80 o -5 5 2 128.09 187.63 26.07 o -4 5 2 2539.99 2329.55 91.21 o -3 5 2 4272.28 4181.27 155.48 o -2 5 2 687.88 793.93 42.99 o -1 5 2 12345.74 12675.40 396.93 o 0 5 2 1567.87 1374.33 41.39 o 1 5 2 6680.98 6811.83 244.57 o 2 5 2 256.20 277.68 14.69 o 3 5 2 9618.36 9260.65 337.43 o 5 5 2 330.89 410.50 32.38 o 6 5 2 127.51 162.12 42.12 o -6 6 2 21.98 79.76 30.33 o -5 6 2 505.21 469.07 35.43 o -4 6 2 185.13 222.54 23.12 o -3 6 2 1795.89 1618.80 66.04 o -2 6 2 20.32 64.31 18.30 o -1 6 2 2.22 -12.55 13.75 o 0 6 2 3562.42 3669.14 104.35 o 1 6 2 1812.61 1900.91 63.75 o 2 6 2 660.79 742.20 35.78 o 3 6 2 488.86 498.10 31.49 o 4 6 2 156.76 226.17 24.63 o 5 6 2 2.57 2.17 23.15 o 6 6 2 0.30 16.52 50.97 o -6 7 2 219.07 184.76 33.74 o -5 7 2 29.18 48.89 25.33 o -4 7 2 726.74 746.16 41.16 o -3 7 2 108.39 135.78 22.04 o -2 7 2 1724.25 1506.51 62.35 o -1 7 2 282.01 386.87 25.44 o 0 7 2 3224.32 3091.45 89.45 o 1 7 2 829.84 823.90 32.95 o 2 7 2 2495.80 2207.90 86.79 o 3 7 2 422.52 544.00 32.68 o 4 7 2 40.18 41.68 21.93 o 5 7 2 204.15 227.85 30.16 o 6 7 2 367.65 503.52 112.41 o -5 8 2 5.45 56.77 26.95 o -4 8 2 1.39 30.82 23.43 o -3 8 2 467.05 428.34 31.90 o -2 8 2 17.55 35.91 18.74 o -1 8 2 0.94 17.15 17.94 o 0 8 2 850.74 794.33 52.36 o 1 8 2 34.48 67.22 20.14 o 2 8 2 196.65 188.22 22.95 o 3 8 2 1059.69 1117.62 71.38 o 4 8 2 21.06 59.95 25.02 o 5 8 2 117.94 133.81 38.01 o -5 9 2 219.58 262.41 36.12 o -4 9 2 784.02 777.24 46.44 o -3 9 2 589.43 680.31 41.10 o -2 9 2 42.47 33.80 22.97 o -1 9 2 1439.78 1382.00 61.27 o 0 9 2 1100.17 1050.87 50.98 o 1 9 2 4893.73 4397.94 167.03 o 2 9 2 371.29 375.50 29.06 o 3 9 2 221.33 260.00 28.28 o 4 9 2 4.89 75.31 26.00 o 5 9 2 320.04 287.37 45.29 o -4 10 2 181.18 162.82 31.96 o -3 10 2 7.15 0.95 26.22 o -2 10 2 255.54 226.44 28.77 o -1 10 2 40.07 32.66 24.69 o 0 10 2 18.19 39.37 25.25 o 1 10 2 55.91 117.56 26.91 o 2 10 2 295.05 369.64 34.14 o 3 10 2 3.73 33.38 26.98 o 4 10 2 15.24 63.76 37.99 o -4 11 2 420.15 458.16 42.67 o -3 11 2 12.57 0.17 29.82 o -2 11 2 648.08 617.19 43.22 o -1 11 2 9.36 16.04 27.57 o 0 11 2 1229.68 1143.98 57.26 o 1 11 2 246.16 397.39 37.12 o 2 11 2 417.20 520.11 42.56 o 3 11 2 47.38 58.93 29.18 o 4 11 2 164.85 192.99 44.93 o -3 12 2 14.40 2.80 33.34 o -2 12 2 17.65 40.99 31.20 o -1 12 2 206.85 184.59 45.29 o 0 12 2 34.14 28.66 67.92 o 1 12 2 44.96 2.82 30.73 o 2 12 2 141.52 87.50 33.97 o 3 12 2 196.72 134.84 58.13 o -1 13 2 314.49 331.06 52.97 o 0 13 2 5.32 35.47 42.03 o 1 13 2 1355.38 1259.48 66.90 o -7 0 3 408.67 483.88 69.85 o -5 0 3 18.41 37.55 32.13 o -3 0 3 13158.18 12516.12 545.59 o -1 0 3 9916.36 11353.89 404.31 o 1 0 3 2783.10 2608.11 170.30 o 3 0 3 3219.54 3336.51 221.36 o 5 0 3 1670.95 1480.36 111.90 o 7 0 3 9.16 81.41 52.98 o -7 1 3 91.35 220.97 41.43 o -6 1 3 502.59 732.69 53.52 o -5 1 3 34.45 99.32 18.73 o -4 1 3 3.27 31.50 17.46 o -3 1 3 114.72 154.98 23.87 o -2 1 3 3964.75 3750.75 118.74 o -1 1 3 13236.52 13675.45 380.56 o 0 1 3 2431.25 2762.84 87.48 o 1 1 3 4456.32 4747.52 175.45 o 2 1 3 9545.88 9999.04 458.25 o 3 1 3 215.25 196.06 25.06 o 4 1 3 2851.49 2974.07 141.98 o 5 1 3 446.76 418.33 28.45 o 6 1 3 340.25 405.19 31.13 o 7 1 3 113.52 150.27 53.98 o -7 2 3 15.03 -19.02 37.83 o -6 2 3 212.34 263.12 36.53 o -5 2 3 142.20 183.33 27.47 o -4 2 3 4878.95 4480.69 165.95 o -3 2 3 363.64 606.79 63.35 o -2 2 3 3130.22 2696.12 86.26 o -1 2 3 2103.13 2221.14 70.89 o 0 2 3 18874.86 22780.87 1249.87 o 1 2 3 17323.52 18815.97 586.84 o 2 2 3 9468.69 9045.70 283.00 o 3 2 3 64.45 85.90 9.81 o 4 2 3 174.99 217.67 18.45 o 5 2 3 2.58 20.23 24.82 o 6 2 3 148.09 220.69 137.21 o -7 3 3 37.77 29.92 48.78 o -6 3 3 0.46 47.62 41.15 o -5 3 3 64.24 97.78 20.81 o -4 3 3 1381.08 1426.03 58.78 o -3 3 3 2320.44 2397.57 109.37 o -2 3 3 1991.00 2021.94 66.10 o -1 3 3 3466.63 3367.32 107.04 o 0 3 3 3874.72 4640.21 231.62 o 1 3 3 37.59 98.67 7.29 o 2 3 3 7479.42 7724.52 241.93 o 3 3 3 5717.42 5471.24 172.87 o 4 3 3 1450.08 1515.17 52.32 o 5 3 3 373.72 360.35 49.48 o 6 3 3 321.99 455.57 135.81 o -6 4 3 29.31 24.37 37.37 o -5 4 3 1334.46 1396.08 61.44 o -4 4 3 663.18 685.97 34.54 o -3 4 3 112.36 70.73 13.85 o -2 4 3 789.31 888.29 45.27 o -1 4 3 1098.54 927.17 32.76 o 0 4 3 24.37 46.13 6.77 o 1 4 3 11036.09 11290.66 353.15 o 2 4 3 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