#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/69/2216957.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_2216957_Fobs loop_ _publ_author_name 'de Lima, Geraldo M.' 'Wardell, James L.' 'Harrison, William T. A.' _publ_section_title ; Redetermination of phenylhydrazinium chloride ; _journal_coeditor_code BT2663 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o330 _journal_volume 64 _journal_year 2008 _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 100.686 _cell_angle_gamma 90.000 _cell_length_a 3.8223 _cell_length_b 30.4610 _cell_length_c 6.0121 _exptl_crystal_F_000 304.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file bt2663Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SRC0450 FOR JIM FROM SOTON DATA' _shelx_refln_list_code 4 _shelx_f_calc_maximum 178.61 _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 5373.52 5175.87 214.26 o 4 0 0 28.27 22.45 7.92 o 1 1 0 7.25 8.55 0.61 o 2 1 0 465.63 483.97 17.05 o 3 1 0 65.11 68.91 5.96 o 4 1 0 45.36 61.19 7.50 o 1 2 0 5514.03 5773.97 134.41 o 2 2 0 189.32 191.24 6.63 o 3 2 0 67.13 72.41 6.20 o 4 2 0 95.99 69.77 11.37 o 1 3 0 3.39 2.11 0.93 o 2 3 0 339.58 332.68 9.15 o 3 3 0 365.04 361.61 15.86 o 4 3 0 22.52 22.15 8.70 o 1 4 0 5111.98 5532.13 117.75 o 2 4 0 12.45 18.09 1.06 o 3 4 0 411.73 388.20 29.97 o 4 4 0 31.17 20.97 6.90 o 1 5 0 24.12 10.31 1.19 o 2 5 0 31.05 27.40 1.56 o 3 5 0 487.57 434.33 34.57 o 4 5 0 13.93 5.42 3.59 o 0 6 0 15.60 6.17 3.16 o 1 6 0 867.88 925.12 21.67 o 2 6 0 151.60 145.46 4.20 o 3 6 0 589.18 589.87 19.56 o 4 6 0 150.39 179.66 13.51 o 1 7 0 40.31 27.91 1.34 o 2 7 0 44.61 47.33 2.43 o 3 7 0 176.53 154.16 7.84 o 4 7 0 0.05 -5.08 5.08 o 0 8 0 6991.71 7104.64 363.65 o 1 8 0 1105.87 1199.71 33.37 o 2 8 0 569.81 530.81 14.00 o 3 8 0 713.74 769.13 28.83 o 4 8 0 3.67 -1.78 7.17 o 1 9 0 27.48 29.12 2.49 o 2 9 0 412.91 403.16 10.24 o 3 9 0 0.35 2.81 2.32 o 0 10 0 4049.91 4008.13 169.58 o 1 10 0 1.01 -0.02 1.46 o 2 10 0 361.06 315.69 9.25 o 3 10 0 8.00 2.30 5.02 o 4 10 0 6.22 2.86 5.76 o 1 11 0 21.16 18.50 2.11 o 2 11 0 549.42 539.03 14.41 o 3 11 0 61.57 46.18 6.15 o 4 11 0 148.66 194.82 13.96 o 0 12 0 6411.06 5929.46 245.45 o 1 12 0 55.68 52.70 5.13 o 2 12 0 785.74 765.18 20.51 o 3 12 0 96.12 75.38 7.49 o 4 12 0 128.51 99.90 12.30 o 1 13 0 3.28 5.90 2.17 o 2 13 0 513.21 489.47 16.62 o 3 13 0 183.93 145.83 9.38 o 4 13 0 90.01 76.79 9.91 o 0 14 0 124.51 157.40 10.61 o 1 14 0 28.29 10.40 1.84 o 2 14 0 17.75 28.76 3.39 o 3 14 0 298.09 349.96 64.32 o 4 14 0 9.44 25.30 8.34 o 1 15 0 94.96 91.97 5.43 o 2 15 0 37.55 48.77 3.49 o 3 15 0 94.43 108.47 9.14 o 4 15 0 11.26 35.00 9.52 o 0 16 0 1369.78 1499.29 63.75 o 1 16 0 3045.15 3054.90 105.11 o 2 16 0 149.54 145.90 8.07 o 3 16 0 525.91 539.19 22.70 o 1 17 0 2.56 4.02 1.45 o 2 17 0 258.77 238.02 9.05 o 3 17 0 115.38 116.40 9.43 o 4 17 0 24.50 34.35 10.59 o 0 18 0 71.06 37.44 4.25 o 1 18 0 839.58 803.15 32.84 o 2 18 0 77.45 72.26 4.75 o 3 18 0 300.14 296.70 15.81 o 4 18 0 176.13 183.08 12.91 o 1 19 0 6.47 3.71 1.23 o 2 19 0 209.20 196.25 12.82 o 3 19 0 36.17 35.31 11.86 o 0 20 0 1369.34 1383.45 88.89 o 1 20 0 5.49 8.35 1.81 o 2 20 0 128.83 116.19 6.75 o 3 20 0 134.84 162.64 9.95 o 1 21 0 10.32 7.26 1.99 o 2 21 0 393.84 381.97 15.01 o 3 21 0 47.61 36.74 6.02 o 0 22 0 979.52 899.57 43.59 o 1 22 0 113.88 116.78 7.53 o 2 22 0 98.13 105.93 6.26 o 3 22 0 373.62 458.86 29.67 o 1 23 0 22.61 24.28 6.69 o 2 23 0 339.68 384.05 16.62 o 3 23 0 0.94 9.95 5.29 o 0 24 0 65.10 64.01 8.81 o 1 24 0 565.57 532.10 25.53 o 2 24 0 121.00 123.27 6.98 o 3 24 0 350.11 395.50 17.28 o 1 25 0 21.94 12.35 4.88 o 2 25 0 39.79 42.81 4.46 o 3 25 0 25.41 36.82 5.51 o 0 26 0 12.69 17.81 4.94 o 1 26 0 741.43 707.23 48.59 o 2 26 0 3.18 -3.25 5.02 o 3 26 0 145.23 185.31 11.82 o 1 27 0 16.59 20.95 4.00 o 2 27 0 117.79 93.73 6.88 o 3 27 0 278.84 307.23 17.14 o 0 28 0 71.41 94.51 10.67 o 1 28 0 20.38 31.30 10.00 o 2 28 0 13.46 11.19 4.15 o 3 28 0 120.87 122.46 15.00 o 1 29 0 1.41 2.99 4.31 o 2 29 0 69.68 66.16 7.56 o 0 30 0 1286.34 1282.57 95.19 o 1 30 0 3.76 -3.70 3.70 o 2 30 0 331.28 277.91 37.08 o 1 31 0 0.04 2.90 3.82 o 2 31 0 157.05 159.41 12.02 o 0 32 0 432.75 313.91 34.35 o 1 32 0 0.03 1.90 4.92 o 2 32 0 113.36 90.01 9.61 o 1 33 0 0.11 14.51 6.45 o 2 33 0 38.87 23.14 5.95 o 0 34 0 128.88 127.24 21.93 o 1 34 0 256.10 267.33 17.36 o 1 35 0 0.20 4.27 12.77 o 0 36 0 2.48 6.06 10.63 o 1 36 0 97.16 102.33 11.32 o -3 0 1 7.34 7.17 3.90 o -1 0 1 7297.91 7218.89 202.93 o 1 0 1 31901.86 36225.63 1165.20 o -4 1 1 59.82 84.26 9.34 o -3 1 1 67.44 50.14 10.44 o -2 1 1 48.15 49.56 2.78 o -1 1 1 684.26 597.56 12.72 o 0 1 1 12.45 -0.29 0.97 o 1 1 1 674.75 638.28 15.41 o 2 1 1 10.32 17.31 1.53 o 4 1 1 59.94 53.66 9.14 o -4 2 1 163.02 137.11 13.40 o -3 2 1 258.71 257.90 10.68 o -2 2 1 860.65 868.96 20.51 o -1 2 1 2015.95 2067.34 42.26 o 0 2 1 3290.41 2867.31 66.73 o 1 2 1 600.58 618.06 14.88 o 2 2 1 1439.00 1613.64 42.36 o 4 2 1 19.96 15.54 8.40 o -4 3 1 565.00 601.20 52.71 o -3 3 1 30.50 29.84 4.81 o -2 3 1 417.97 436.36 9.60 o -1 3 1 492.73 426.18 9.57 o 0 3 1 1.43 -0.88 0.88 o 1 3 1 166.74 167.48 4.40 o 2 3 1 35.22 31.51 2.35 o 3 3 1 147.90 177.65 11.18 o 4 3 1 311.90 287.51 34.49 o -4 4 1 2.70 35.52 9.21 o -3 4 1 117.65 106.92 6.84 o -2 4 1 392.80 390.13 8.92 o -1 4 1 247.22 248.98 6.12 o 0 4 1 2041.23 2145.07 43.88 o 1 4 1 107.74 138.07 3.77 o 2 4 1 2597.51 2872.56 69.29 o 3 4 1 84.32 68.83 5.95 o 4 4 1 278.33 299.41 28.21 o -4 5 1 682.75 686.58 51.67 o -3 5 1 52.36 59.76 5.49 o -2 5 1 449.01 422.81 9.82 o -1 5 1 103.47 83.36 3.24 o 0 5 1 47.74 29.22 1.19 o 1 5 1 0.03 0.41 0.96 o 2 5 1 51.63 48.55 2.56 o 3 5 1 4.39 12.65 3.66 o 4 5 1 433.36 432.00 45.53 o -3 6 1 476.73 505.56 18.30 o -2 6 1 1357.48 1412.99 41.38 o -1 6 1 1510.45 1540.35 33.41 o 0 6 1 496.69 553.05 15.96 o 1 6 1 36.95 36.83 2.12 o 2 6 1 734.16 697.31 20.60 o 4 6 1 209.95 247.44 21.11 o -4 7 1 215.66 195.96 22.45 o -3 7 1 0.79 2.16 7.43 o -2 7 1 42.41 40.21 5.23 o -1 7 1 7.43 7.10 1.12 o 0 7 1 85.99 62.12 4.27 o 1 7 1 121.65 111.26 4.59 o 2 7 1 13.82 9.05 2.08 o 3 7 1 48.45 44.91 3.31 o -4 8 1 264.82 295.27 17.33 o -3 8 1 6.35 15.19 3.48 o -2 8 1 2223.34 2413.36 56.55 o -1 8 1 1150.68 1159.62 30.13 o 0 8 1 1553.90 1592.32 43.39 o 1 8 1 2889.08 2995.79 82.63 o 2 8 1 503.44 504.43 13.33 o 3 8 1 135.30 175.75 10.19 o 4 8 1 150.57 113.67 14.76 o -4 9 1 6.69 13.53 7.15 o -3 9 1 146.67 141.59 7.15 o -2 9 1 73.89 68.27 2.95 o -1 9 1 531.32 503.14 12.51 o 0 9 1 69.68 54.80 3.02 o 1 9 1 316.98 277.66 8.50 o 2 9 1 2.46 4.05 1.44 o 3 9 1 244.01 234.85 18.27 o 4 9 1 10.89 33.38 9.22 o -4 10 1 49.75 37.62 11.52 o -3 10 1 19.45 15.69 3.62 o -2 10 1 27.89 38.58 2.05 o -1 10 1 1003.34 980.99 27.39 o 0 10 1 0.00 -1.05 1.05 o 1 10 1 1914.54 1870.22 55.20 o 2 10 1 0.25 0.11 1.10 o 3 10 1 78.92 81.51 5.95 o 4 10 1 6.74 -1.98 4.93 o -4 11 1 42.74 31.51 6.73 o -3 11 1 308.27 319.57 24.74 o -2 11 1 76.85 75.19 4.42 o -1 11 1 867.77 895.24 23.38 o 0 11 1 22.55 23.59 2.56 o 1 11 1 336.89 329.84 12.83 o 2 11 1 20.99 14.24 2.06 o 3 11 1 312.77 304.12 27.15 o 4 11 1 54.98 44.53 10.22 o -4 12 1 29.72 25.91 7.18 o -3 12 1 238.48 233.97 11.87 o -2 12 1 195.44 205.13 5.83 o -1 12 1 1465.17 1429.97 33.82 o 0 12 1 20.83 14.75 3.23 o 1 12 1 3229.75 3312.41 103.14 o 2 12 1 57.70 60.78 3.02 o 3 12 1 330.32 339.73 16.23 o -4 13 1 219.15 237.72 42.65 o -3 13 1 109.02 128.79 10.92 o -2 13 1 93.49 83.32 3.31 o -1 13 1 607.69 599.39 14.61 o 0 13 1 0.27 4.02 3.24 o 1 13 1 33.13 25.23 1.90 o 2 13 1 25.58 28.29 2.92 o 3 13 1 237.47 234.52 9.58 o -4 14 1 71.52 146.23 23.38 o -3 14 1 14.96 16.40 3.86 o -2 14 1 971.04 934.66 27.94 o -1 14 1 5.71 10.26 2.24 o 0 14 1 97.04 61.40 3.86 o 1 14 1 28.79 32.75 1.91 o 2 14 1 42.69 36.41 3.08 o 3 14 1 30.38 36.53 3.99 o 4 14 1 37.43 28.92 5.83 o -4 15 1 417.20 441.71 32.01 o -3 15 1 19.83 13.70 5.97 o -2 15 1 42.59 39.93 2.44 o -1 15 1 62.08 70.23 4.06 o 0 15 1 271.05 274.44 13.30 o 1 15 1 2.45 9.54 3.75 o 2 15 1 10.72 2.62 3.02 o 3 15 1 9.32 8.06 3.50 o 4 15 1 126.34 122.22 16.28 o -4 16 1 4.07 8.97 10.98 o -3 16 1 8.40 19.67 5.36 o -2 16 1 755.39 747.09 20.32 o -1 16 1 83.25 77.88 4.20 o 0 16 1 2093.60 2170.24 93.79 o 1 16 1 635.66 652.71 23.49 o 2 16 1 2064.46 2003.02 57.65 o 3 16 1 93.35 101.15 9.66 o 4 16 1 275.75 229.90 13.13 o -4 17 1 111.88 124.05 12.79 o -3 17 1 10.02 3.31 3.67 o -2 17 1 12.64 4.77 2.21 o -1 17 1 261.27 252.16 10.98 o 0 17 1 24.08 24.90 5.10 o 1 17 1 8.24 4.85 1.22 o 2 17 1 8.33 11.42 4.67 o 3 17 1 139.25 124.83 7.77 o -4 18 1 23.64 44.55 11.75 o -3 18 1 486.53 524.39 22.42 o -2 18 1 539.46 554.28 18.38 o -1 18 1 688.76 659.56 28.28 o 0 18 1 809.49 731.32 23.40 o 1 18 1 63.83 54.63 3.24 o 2 18 1 571.89 570.76 23.96 o 3 18 1 6.64 24.21 6.05 o -4 19 1 0.08 -0.48 13.46 o -3 19 1 194.42 213.86 12.28 o -2 19 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o 0 1 2 72.11 123.88 48.41 o 1 1 2 1.92 -0.95 0.95 o 2 1 2 514.88 571.73 20.03 o 3 1 2 10.52 4.43 6.95 o 4 1 2 102.07 177.12 17.92 o -4 2 2 38.01 45.09 9.87 o -3 2 2 289.52 296.28 13.42 o -2 2 2 441.90 451.66 10.54 o -1 2 2 2273.90 2215.02 68.77 o 0 2 2 4318.00 4358.45 160.28 o 1 2 2 12.08 25.72 1.71 o 2 2 2 319.22 313.63 19.00 o 3 2 2 262.74 206.15 25.61 o 4 2 2 12.04 30.15 8.21 o -4 3 2 51.97 62.18 7.20 o -3 3 2 915.92 954.05 36.36 o -2 3 2 40.50 44.99 2.92 o -1 3 2 229.97 275.49 12.34 o 0 3 2 56.12 78.78 29.47 o 1 3 2 1.56 3.91 1.43 o 2 3 2 154.94 143.80 7.24 o 3 3 2 75.71 63.01 12.69 o 4 3 2 51.18 50.25 12.68 o -4 4 2 15.66 16.06 5.38 o -3 4 2 267.80 317.41 27.38 o -2 4 2 227.69 218.46 6.46 o -1 4 2 341.14 271.62 9.21 o 0 4 2 937.07 960.08 27.32 o 1 4 2 242.92 218.91 6.19 o 2 4 2 2.12 6.02 1.74 o 3 4 2 974.29 635.43 96.46 o 4 4 2 85.19 46.02 10.22 o -4 5 2 55.41 40.96 9.66 o -3 5 2 802.97 782.24 37.70 o -2 5 2 206.19 235.39 8.77 o -1 5 2 101.94 104.16 23.84 o 0 5 2 100.80 101.81 5.99 o 1 5 2 3.42 8.78 1.43 o 2 5 2 0.61 0.02 1.12 o 3 5 2 137.71 142.58 14.59 o 4 5 2 1.27 1.00 5.17 o -4 6 2 11.22 6.92 4.49 o -3 6 2 443.89 452.42 19.74 o -2 6 2 878.72 981.41 27.48 o -1 6 2 2063.51 2025.25 62.53 o 0 6 2 2899.60 3104.00 83.69 o 1 6 2 428.90 419.37 10.58 o 2 6 2 98.17 99.81 4.36 o 3 6 2 447.35 395.32 31.49 o 4 6 2 18.71 30.89 8.77 o -4 7 2 23.63 31.07 10.71 o -3 7 2 220.91 238.56 18.42 o -2 7 2 7.48 9.57 2.10 o -1 7 2 48.85 62.12 18.44 o 0 7 2 34.24 30.14 2.86 o 1 7 2 23.55 21.12 1.76 o 2 7 2 109.26 96.67 5.98 o 3 7 2 67.74 63.61 7.84 o 4 7 2 16.94 20.52 5.87 o -4 8 2 25.18 23.01 6.08 o -3 8 2 589.70 640.92 26.95 o -2 8 2 12.97 12.10 1.98 o -1 8 2 3751.65 3950.95 109.12 o 0 8 2 1246.20 1243.10 31.36 o 1 8 2 1130.19 1196.58 32.58 o 2 8 2 681.10 648.75 19.29 o 3 8 2 237.17 245.02 19.82 o 4 8 2 18.20 -6.10 6.65 o -4 9 2 89.32 87.45 14.46 o -3 9 2 11.82 10.36 2.82 o -2 9 2 171.21 164.06 5.90 o -1 9 2 284.09 281.46 13.10 o 0 9 2 115.70 102.70 3.06 o 1 9 2 48.29 38.37 3.13 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