#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/84/2218499.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_2218499_Fobs loop_ _publ_author_name 'Ibad, Farooq' 'Mustafa, Asra' 'Shah, Muhammad Raza' 'VanDerveer, Donald' _publ_section_title ; 2,2'-(Biphenyl-2,2'-diyldioxy)diacetohydrazide ; _journal_coeditor_code PV2081 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1130 _journal_page_last o1131 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 99.272 _cell_angle_beta 92.503 _cell_angle_gamma 113.848 _cell_length_a 8.4041 _cell_length_b 9.7148 _cell_length_c 10.4654 _exptl_crystal_F_000 348.00 _reflns_d_resolution_high 0.8363 _[local]_cod_data_source_file pv2081Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' F4 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 49.75 _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, -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 0 194.09 157.80 1.32 o 3 0 0 135.88 100.92 1.35 o 4 0 0 31.76 34.07 1.08 o 5 0 0 129.53 122.11 1.01 o 6 0 0 94.75 88.85 0.91 o 7 0 0 102.83 98.58 0.97 o 8 0 0 20.20 19.45 0.66 o 9 0 0 52.29 51.55 1.28 o -9 1 0 10.22 9.96 0.84 o -8 1 0 1.21 0.72 0.81 o -7 1 0 239.06 235.51 1.11 o -6 1 0 348.41 357.49 5.36 o -5 1 0 255.77 256.22 3.92 o -4 1 0 764.68 739.64 4.42 o -1 1 0 208.73 189.18 0.70 o 3 1 0 1273.68 1229.34 6.40 o 4 1 0 1344.25 1339.85 5.19 o 5 1 0 34.04 36.11 1.10 o 6 1 0 35.43 36.73 0.81 o 7 1 0 32.03 32.24 0.75 o 8 1 0 97.28 102.23 1.12 o -9 2 0 0.10 -0.12 0.49 o -8 2 0 56.56 56.55 2.41 o -7 2 0 267.45 279.36 3.55 o -6 2 0 78.43 84.30 1.60 o -5 2 0 62.35 50.94 1.30 o -4 2 0 1397.55 1375.15 6.28 o -3 2 0 400.55 373.31 3.18 o -2 2 0 19.03 29.39 3.02 o -1 2 0 285.28 264.54 2.90 o 0 2 0 606.77 619.14 3.69 o 1 2 0 759.99 675.43 2.11 o 2 2 0 504.96 505.61 1.66 o 3 2 0 35.49 45.60 1.06 o 4 2 0 43.74 49.21 1.10 o 5 2 0 176.71 181.73 3.27 o 6 2 0 8.90 8.30 0.63 o 7 2 0 11.04 10.56 0.59 o 8 2 0 196.06 202.85 3.67 o -9 3 0 247.07 262.90 4.29 o -8 3 0 11.19 10.35 2.26 o -7 3 0 619.51 682.46 7.21 o -6 3 0 0.42 0.38 0.47 o -5 3 0 4.49 7.27 1.67 o -4 3 0 0.00 0.20 0.47 o -3 3 0 4.41 3.40 0.89 o -2 3 0 664.72 615.70 2.48 o -1 3 0 162.12 142.16 1.12 o 0 3 0 543.13 505.63 1.88 o 1 3 0 10.83 6.36 0.35 o 2 3 0 317.55 314.52 1.49 o 3 3 0 303.65 311.94 1.44 o 4 3 0 86.24 87.79 2.22 o 5 3 0 161.62 169.47 1.94 o 6 3 0 117.80 118.48 1.75 o 7 3 0 19.73 20.91 0.63 o -10 4 0 16.15 11.49 3.59 o -9 4 0 25.54 20.71 1.28 o -8 4 0 6.25 6.48 1.66 o -7 4 0 80.32 81.88 2.19 o -6 4 0 0.18 1.16 0.64 o -5 4 0 500.60 489.76 1.62 o -4 4 0 405.55 365.88 1.86 o -3 4 0 452.71 456.57 2.43 o -2 4 0 1756.16 1704.07 11.82 o -1 4 0 516.32 490.55 1.85 o 0 4 0 27.23 29.01 0.48 o 1 4 0 60.33 71.15 0.63 o 2 4 0 0.00 0.79 0.50 o 3 4 0 77.98 79.59 1.05 o 4 4 0 131.37 126.83 1.45 o 5 4 0 52.11 49.25 1.14 o 6 4 0 4.87 3.68 0.40 o 7 4 0 0.06 0.21 0.27 o -10 5 0 33.63 36.81 2.26 o -9 5 0 6.77 5.14 1.55 o -8 5 0 65.85 58.13 1.95 o -7 5 0 6.45 8.33 1.39 o -6 5 0 0.09 0.33 0.30 o -5 5 0 165.05 175.81 1.40 o -4 5 0 91.44 92.03 1.23 o -3 5 0 75.74 89.17 1.60 o -2 5 0 1088.82 1125.22 8.45 o -1 5 0 1781.76 1837.07 4.68 o 0 5 0 3.22 5.44 0.58 o 1 5 0 429.84 405.56 2.09 o 2 5 0 438.91 440.94 2.23 o 3 5 0 39.24 40.19 1.97 o 4 5 0 265.64 264.89 1.98 o 5 5 0 2.94 1.11 0.32 o 6 5 0 151.38 159.90 1.86 o -9 6 0 15.42 14.70 1.97 o -7 6 0 12.90 13.95 1.61 o -6 6 0 192.86 203.84 1.66 o -5 6 0 86.69 79.69 1.27 o -4 6 0 955.97 950.62 3.68 o -3 6 0 4.87 2.73 0.49 o -2 6 0 55.86 55.56 0.98 o -1 6 0 56.95 56.01 0.88 o 0 6 0 38.36 39.52 0.97 o 1 6 0 221.89 228.31 2.10 o 2 6 0 24.49 22.39 1.82 o 3 6 0 0.07 -0.36 0.37 o 4 6 0 146.99 153.24 1.77 o 5 6 0 0.10 0.31 0.33 o -9 7 0 20.70 19.94 1.30 o -8 7 0 51.95 50.75 1.42 o -7 7 0 39.62 36.24 0.62 o -6 7 0 11.84 10.11 0.55 o -5 7 0 611.75 634.74 4.22 o -4 7 0 9.63 8.47 0.89 o -3 7 0 235.68 239.06 3.36 o -2 7 0 97.84 96.40 2.77 o -1 7 0 406.02 399.27 3.07 o 0 7 0 0.01 1.05 0.27 o 1 7 0 16.83 15.50 1.52 o 2 7 0 30.78 27.35 0.90 o 3 7 0 7.08 6.57 0.55 o 4 7 0 0.39 0.11 0.25 o -9 8 0 10.14 8.20 2.10 o -8 8 0 44.51 45.35 0.68 o -7 8 0 18.99 15.39 0.56 o -6 8 0 0.40 -0.11 0.35 o -5 8 0 81.08 82.80 1.06 o -4 8 0 12.57 12.33 0.92 o -3 8 0 2231.48 2352.84 20.23 o -2 8 0 626.81 662.37 7.66 o -1 8 0 203.32 217.76 2.56 o 0 8 0 341.58 338.40 4.46 o 1 8 0 0.76 0.49 0.32 o 2 8 0 0.00 -0.19 0.32 o 3 8 0 41.41 35.02 1.59 o -8 9 0 11.33 11.00 0.63 o -7 9 0 29.94 25.32 0.73 o -6 9 0 22.05 26.26 0.68 o -5 9 0 78.27 81.27 2.39 o -4 9 0 0.17 -0.23 0.41 o -3 9 0 252.68 290.74 4.06 o -2 9 0 48.53 41.69 1.29 o -1 9 0 145.24 165.93 3.08 o 0 9 0 32.45 26.30 3.81 o 1 9 0 0.21 -0.06 0.49 o 2 9 0 97.81 109.86 4.10 o -8 10 0 0.81 0.50 0.25 o -7 10 0 2.91 2.22 0.38 o -6 10 0 45.03 50.54 1.16 o -5 10 0 3.40 4.13 0.75 o -4 10 0 83.36 94.88 1.76 o -3 10 0 14.23 12.02 2.20 o -2 10 0 74.58 77.15 1.72 o -1 10 0 59.50 60.92 2.30 o 0 10 0 11.36 13.85 2.63 o -6 11 0 1.22 2.06 0.50 o -5 11 0 10.71 10.57 2.46 o -4 11 0 4.13 3.70 0.69 o -3 11 0 2.99 2.28 0.60 o -2 11 0 1.34 1.39 0.32 o 2 -11 1 35.33 43.25 1.45 o 3 -11 1 9.86 7.61 1.80 o 4 -11 1 45.54 50.19 1.46 o 5 -11 1 13.18 11.77 2.37 o 6 -11 1 0.97 0.75 0.40 o -1 -10 1 3.80 3.69 0.58 o 0 -10 1 33.68 30.65 4.66 o 1 -10 1 64.89 64.38 1.90 o 2 -10 1 9.39 11.19 2.16 o 3 -10 1 12.23 11.15 2.10 o 4 -10 1 56.06 51.20 1.64 o 5 -10 1 3.83 3.11 0.48 o 6 -10 1 26.43 28.51 1.13 o 7 -10 1 0.06 0.65 0.34 o 8 -10 1 32.73 30.88 0.72 o -2 -9 1 20.74 20.47 1.04 o -1 -9 1 14.00 16.43 0.90 o 0 -9 1 53.14 54.73 2.93 o 1 -9 1 11.01 12.03 1.77 o 2 -9 1 1.46 1.47 0.41 o 3 -9 1 1.81 1.35 0.29 o 4 -9 1 0.37 -0.04 0.51 o 5 -9 1 1.04 0.14 0.33 o 6 -9 1 223.51 222.14 2.72 o 7 -9 1 3.74 3.59 0.42 o 8 -9 1 1.10 0.33 0.15 o -3 -8 1 19.77 16.96 0.93 o -2 -8 1 11.93 12.54 0.71 o -1 -8 1 92.40 87.36 1.59 o 0 -8 1 0.00 -0.56 0.37 o 1 -8 1 415.49 445.21 4.60 o 2 -8 1 698.14 708.99 4.98 o 3 -8 1 247.65 248.53 2.36 o 4 -8 1 257.52 262.85 2.51 o 5 -8 1 504.34 532.55 2.48 o 6 -8 1 0.34 0.73 0.26 o 7 -8 1 21.86 20.98 0.60 o 8 -8 1 4.70 5.32 1.39 o 9 -8 1 13.41 11.06 2.58 o -4 -7 1 55.97 55.61 1.44 o -3 -7 1 24.97 22.40 1.80 o -2 -7 1 0.41 1.73 0.90 o -1 -7 1 45.05 44.10 0.86 o 0 -7 1 8.52 7.89 0.73 o 1 -7 1 388.94 395.75 2.24 o 2 -7 1 7.51 5.92 0.62 o 3 -7 1 0.07 -0.23 0.33 o 4 -7 1 156.53 150.26 2.78 o 5 -7 1 90.79 85.42 1.56 o 6 -7 1 283.74 298.86 1.91 o 7 -7 1 310.62 315.45 2.25 o 8 -7 1 11.57 9.63 2.45 o 9 -7 1 6.33 4.95 1.39 o -5 -6 1 92.45 93.85 1.60 o -4 -6 1 0.42 0.27 0.20 o -3 -6 1 14.26 14.22 1.00 o -2 -6 1 0.16 1.66 0.63 o -1 -6 1 217.86 222.78 1.87 o 0 -6 1 199.41 193.77 1.44 o 1 -6 1 44.16 38.71 0.74 o 2 -6 1 29.08 24.31 0.73 o 3 -6 1 9.92 5.68 0.57 o 4 -6 1 280.48 286.60 2.36 o 5 -6 1 41.95 42.11 0.80 o 6 -6 1 1103.71 1144.83 17.88 o 7 -6 1 30.42 27.73 1.27 o 8 -6 1 12.71 13.51 0.83 o 9 -6 1 5.09 5.92 1.04 o -6 -5 1 44.34 41.65 1.08 o -5 -5 1 70.85 68.84 1.37 o -4 -5 1 9.88 8.58 0.57 o -3 -5 1 12.13 10.84 0.83 o -2 -5 1 209.00 222.96 1.88 o -1 -5 1 138.75 140.91 1.29 o 0 -5 1 1339.54 1311.53 4.36 o 1 -5 1 743.38 689.28 2.68 o 2 -5 1 1.85 3.10 0.47 o 3 -5 1 1039.49 1022.92 3.51 o 4 -5 1 876.06 913.63 3.69 o 5 -5 1 296.34 303.39 2.00 o 6 -5 1 227.20 231.57 2.81 o 7 -5 1 31.57 30.61 1.31 o 8 -5 1 255.65 270.84 4.94 o 9 -5 1 1.29 1.37 0.54 o -7 -4 1 11.29 10.85 0.85 o -6 -4 1 28.75 23.62 0.91 o -5 -4 1 14.65 14.41 0.78 o -4 -4 1 31.02 26.33 0.84 o -3 -4 1 54.74 55.16 3.45 o -2 -4 1 585.43 591.94 2.37 o -1 -4 1 107.85 101.90 0.88 o 0 -4 1 323.03 342.52 1.97 o 1 -4 1 90.01 79.95 0.78 o 2 -4 1 0.00 0.35 0.42 o 3 -4 1 209.04 220.02 1.51 o 4 -4 1 6.24 4.99 0.62 o 5 -4 1 510.05 505.80 2.91 o 6 -4 1 7.36 9.95 2.56 o 7 -4 1 75.78 69.30 2.05 o 8 -4 1 0.33 0.11 0.18 o 9 -4 1 6.37 4.90 1.36 o -7 -3 1 15.67 15.58 0.76 o -6 -3 1 34.94 36.57 1.40 o -5 -3 1 129.39 129.74 1.47 o -4 -3 1 297.09 309.92 2.02 o -3 -3 1 29.70 26.33 0.67 o -2 -3 1 18.08 25.39 0.60 o -1 -3 1 316.80 292.14 1.34 o 0 -3 1 12.40 7.29 1.61 o 1 -3 1 1245.63 1177.63 4.49 o 4 -3 1 11.79 12.70 0.21 o 5 -3 1 46.05 53.35 1.66 o 6 -3 1 3.65 2.59 0.92 o 7 -3 1 92.91 95.28 1.95 o 8 -3 1 5.22 3.78 1.07 o 9 -3 1 68.34 69.19 1.58 o -8 -2 1 2.58 1.78 0.37 o -7 -2 1 48.68 46.94 0.92 o -6 -2 1 162.95 158.08 4.36 o -5 -2 1 166.31 172.36 1.69 o -4 -2 1 0.52 0.36 0.34 o -3 -2 1 4.08 2.68 0.44 o -2 -2 1 720.52 715.64 2.44 o -1 -2 1 433.99 404.61 2.31 o 0 -2 1 310.91 318.34 4.51 o 1 -2 1 18.46 23.96 2.44 o 3 -2 1 20.52 13.76 0.50 o 4 -2 1 200.85 183.95 0.75 o 5 -2 1 1228.03 1265.07 5.18 o 6 -2 1 157.53 156.33 2.49 o 7 -2 1 31.65 31.92 1.48 o 8 -2 1 62.75 59.41 2.37 o 9 -2 1 16.28 15.65 0.89 o -8 -1 1 0.00 -0.04 0.21 o -7 -1 1 3.12 3.40 0.47 o -6 -1 1 18.10 19.76 0.92 o -5 -1 1 94.68 100.83 1.22 o -4 -1 1 250.48 240.42 2.66 o -3 -1 1 204.72 185.39 0.96 o 0 -1 1 18.66 14.55 1.01 o 2 -1 1 595.03 537.33 5.53 o 3 -1 1 818.33 764.63 6.72 o 4 -1 1 13.29 14.71 0.30 o 5 -1 1 338.78 325.62 1.69 o 6 -1 1 364.86 381.66 2.11 o 7 -1 1 5.03 4.08 0.53 o 8 -1 1 82.81 80.16 1.38 o 9 -1 1 133.18 132.38 2.26 o -9 0 1 1.94 1.91 0.27 o -8 0 1 62.70 58.70 0.78 o -7 0 1 76.33 73.75 1.18 o -6 0 1 5.51 5.24 1.41 o -5 0 1 125.61 122.64 0.94 o -4 0 1 697.14 666.18 3.25 o -3 0 1 116.00 95.70 1.37 o -1 0 1 354.64 320.60 1.23 o 0 0 1 0.17 17.07 0.61 o 1 0 1 200.40 192.13 0.56 o 3 0 1 262.39 252.72 1.02 o 4 0 1 316.35 301.53 1.05 o 5 0 1 54.00 48.96 0.69 o 6 0 1 8.42 6.70 0.63 o 7 0 1 58.28 54.91 1.27 o 8 0 1 1.74 2.42 0.30 o 9 0 1 23.81 23.09 0.56 o -9 1 1 14.41 14.22 0.98 o -8 1 1 12.38 11.23 0.30 o -7 1 1 2.86 1.39 0.70 o -6 1 1 59.35 56.87 0.65 o -5 1 1 953.79 964.98 4.71 o -3 1 1 19.25 11.94 1.44 o -1 1 1 0.80 -0.71 0.47 o 0 1 1 17.55 17.62 0.73 o 2 1 1 9.99 9.00 1.38 o 3 1 1 55.86 52.45 1.50 o 4 1 1 1906.50 2008.32 3.18 o 5 1 1 199.76 181.94 1.82 o 6 1 1 269.32 273.03 1.75 o 7 1 1 0.51 0.63 0.30 o 8 1 1 26.89 24.67 1.13 o -9 2 1 28.90 31.10 1.22 o -8 2 1 277.58 291.96 5.39 o -7 2 1 41.18 40.78 1.95 o -6 2 1 41.02 41.69 2.74 o -5 2 1 37.41 31.80 0.74 o -4 2 1 89.85 86.36 2.00 o -1 2 1 490.13 504.72 4.42 o 0 2 1 772.84 764.31 4.09 o 1 2 1 1.47 -0.47 0.63 o 2 2 1 315.22 297.27 1.81 o 3 2 1 958.92 1002.27 2.13 o 4 2 1 297.55 301.01 3.59 o 5 2 1 134.70 125.11 1.33 o 6 2 1 1.50 0.54 0.39 o 7 2 1 3.33 3.65 0.36 o 8 2 1 1.88 1.76 0.33 o -9 3 1 72.58 71.70 1.70 o -8 3 1 11.30 8.75 1.83 o -7 3 1 203.34 209.13 3.24 o -6 3 1 74.95 78.78 1.68 o -5 3 1 275.73 302.73 3.17 o -4 3 1 5.23 8.32 0.25 o -3 3 1 131.46 133.17 0.87 o -2 3 1 57.85 51.24 0.90 o -1 3 1 192.58 181.20 1.41 o 0 3 1 786.82 758.70 2.83 o 1 3 1 258.54 272.27 1.37 o 2 3 1 839.24 887.35 2.87 o 3 3 1 579.77 597.65 2.67 o 4 3 1 59.55 49.36 0.74 o 5 3 1 59.22 61.44 0.90 o 6 3 1 1.66 1.42 0.41 o 7 3 1 1.30 0.96 0.29 o -9 4 1 11.03 8.47 2.10 o -7 4 1 0.00 1.23 0.81 o -6 4 1 0.01 -0.13 0.40 o -5 4 1 253.13 269.41 2.01 o -4 4 1 117.68 109.00 0.65 o -2 4 1 166.48 150.05 1.13 o -1 4 1 392.73 372.92 1.54 o 1 4 1 764.70 796.79 1.91 o 2 4 1 188.37 197.02 1.66 o 3 4 1 0.01 -0.29 0.27 o 4 4 1 42.45 39.70 1.01 o 5 4 1 3.65 1.73 0.25 o 6 4 1 9.86 8.92 0.49 o -10 5 1 5.21 4.24 1.39 o -9 5 1 2.82 4.12 0.83 o -8 5 1 106.46 116.37 2.41 o -7 5 1 27.63 26.29 2.04 o -6 5 1 529.33 546.42 2.49 o -5 5 1 35.12 33.53 0.56 o -4 5 1 13.72 11.08 0.85 o -3 5 1 628.90 687.38 2.50 o -2 5 1 355.82 364.02 1.53 o -1 5 1 53.30 48.69 1.23 o 0 5 1 78.47 65.99 1.32 o 1 5 1 848.35 880.27 2.95 o 2 5 1 48.88 47.49 1.24 o 3 5 1 15.46 11.40 0.72 o 4 5 1 31.73 31.22 0.93 o 5 5 1 24.23 21.27 0.79 o 6 5 1 19.33 16.69 0.68 o -9 6 1 1.83 1.29 0.59 o -8 6 1 178.76 185.58 3.45 o -7 6 1 0.15 -0.39 0.57 o -6 6 1 20.82 20.26 0.80 o -5 6 1 0.02 -0.24 0.37 o -4 6 1 201.49 209.31 2.07 o -3 6 1 159.62 172.88 1.97 o -2 6 1 214.74 214.02 1.43 o -1 6 1 5.26 2.53 0.55 o 0 6 1 6.02 6.11 0.66 o 1 6 1 32.65 33.29 0.80 o 2 6 1 240.88 226.83 1.89 o 3 6 1 4.24 4.44 0.82 o 4 6 1 105.18 99.89 2.71 o 5 6 1 17.61 10.39 0.94 o -9 7 1 40.00 37.31 2.57 o -8 7 1 17.50 17.15 2.33 o -7 7 1 10.09 9.74 0.72 o -6 7 1 26.09 27.01 0.76 o -5 7 1 127.41 129.23 1.83 o -3 7 1 228.73 226.22 4.69 o -2 7 1 250.16 258.71 5.98 o -1 7 1 65.14 64.01 1.07 o 0 7 1 34.50 31.40 0.99 o 1 7 1 2.04 2.15 0.59 o 2 7 1 1.70 0.19 0.48 o 3 7 1 18.42 15.07 0.80 o 4 7 1 2.45 2.19 0.34 o -9 8 1 37.61 38.60 1.93 o -8 8 1 0.31 0.50 0.38 o -7 8 1 1.01 1.29 0.34 o -6 8 1 39.83 42.01 1.06 o -5 8 1 138.41 129.28 1.68 o -4 8 1 181.22 189.94 6.03 o -3 8 1 67.19 64.89 1.41 o -2 8 1 75.14 83.75 1.64 o -1 8 1 602.37 634.59 4.61 o 0 8 1 112.24 123.24 2.41 o 1 8 1 15.83 23.08 2.40 o 2 8 1 33.74 35.17 3.03 o 3 8 1 0.03 -0.43 0.29 o -8 9 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